REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pzw_1_A DATA FIRST_RESID 6 DATA SEQUENCE HKIKGTVVLM PKNELXXXXX XXXXXNLNAF LGRSVSLQLI SATKADAHGK DATA SEQUENCE GKVGKDTFLE GINTSLPTLG AGESAFNIHF EWDGSMGIPG AFYIKNYMQV DATA SEQUENCE EFFLKSLTLE AXXXXGTIRF VCNSWVYNTK LYKSVRIFFA NHTYVPSETP DATA SEQUENCE APLVEYREEE LKSLRGNGTG ERKEYDRIYD YDVYNDLGNP DKSEKLARPV DATA SEQUENCE LGGSSTFPYP RRGRTGRGPT VTDPNTEKQG EVFYVPRDEN LGHLKSKDAL DATA SEQUENCE EIGTKSLSQI VQPAFESAFD LKSTPIEFHS FQDVHDLYEG GIKLPRDVIS DATA SEQUENCE TIIPLPVIKE LYRTDGQHIL KFPQPHVVQV SQSAWMTDEE FAREMIAGVN DATA SEQUENCE PCVIRGLEEF PPKSNLDPAI YGDQSSKITA DSLDLDGYTM DEALGSRRLF DATA SEQUENCE MLDYHDIFMP YVRQINQLNS AKTYATRTIL FLREDGTLKP VAIELSLPHS DATA SEQUENCE AGDLSAAVSQ VVLPAKEGVE STIWLLAKAY VIVNDSCYHQ LMSHWLNTHA DATA SEQUENCE AMEPFVIATH RHLSVLHPIY KLLTPHYRNN MNINALARQS LINANGIIET DATA SEQUENCE TFLPSKYSVE MSSAVYKNWV FTDQALPADL IKRGVAIKDP STPHGVRLLI DATA SEQUENCE EDYPYAADGL EIWAAIKTWV QEYVPLYYAR DDDVKNDSEL QHWWKEAVEK DATA SEQUENCE GHGDLKDKPW WPKLQTLEDL VEVCLIIIWI ASALHAAVNF GQYPYGGLIM DATA SEQUENCE NRPTASRRLL PEKGTPEYEE MINNHEKAYL RTITSKLPTL ISLSVIEILS DATA SEQUENCE THASDEVYLG QRDNPHWTSD SKALQAFQKF GNKLKEIEEK LVRRNNDPSL DATA SEQUENCE QGNRLGPVQL PYTLLYPSSE EGLTFRGIPN SISI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.415 175.328 0.146 0.000 0.993 6 H CA 0.000 56.106 56.048 0.097 0.000 1.023 6 H CB 0.000 nan 29.762 nan 0.000 1.292 7 K N 0.486 120.979 120.400 0.155 0.000 2.426 7 K HA 0.702 5.025 4.320 0.004 0.000 0.251 7 K C -1.411 175.318 176.600 0.215 0.000 0.941 7 K CA -0.707 55.703 56.287 0.205 0.000 0.808 7 K CB 3.298 35.911 32.500 0.188 0.000 1.265 7 K HN 0.400 nan 8.250 nan 0.000 0.432 8 I N 2.230 122.943 120.570 0.238 0.000 2.321 8 I HA 0.187 4.359 4.170 0.004 0.000 0.291 8 I C 0.193 176.385 176.117 0.124 0.000 0.998 8 I CA -0.685 60.715 61.300 0.167 0.000 1.227 8 I CB 1.134 39.196 38.000 0.104 0.000 1.368 8 I HN 0.388 nan 8.210 nan 0.000 0.466 9 K N 5.373 125.790 120.400 0.028 0.000 2.339 9 K HA 0.467 4.789 4.320 0.004 0.000 0.286 9 K C -0.062 176.439 176.600 -0.165 0.000 1.050 9 K CA -0.129 56.028 56.287 -0.217 0.000 0.956 9 K CB 0.838 33.266 32.500 -0.119 0.000 0.990 9 K HN 0.849 nan 8.250 nan 0.000 0.475 10 G N 1.738 110.387 108.800 -0.252 0.000 2.533 10 G HA2 0.486 4.448 3.960 0.004 0.000 0.304 10 G HA3 0.486 4.448 3.960 0.004 0.000 0.304 10 G C -1.319 173.481 174.900 -0.167 0.000 1.263 10 G CA -0.526 44.501 45.100 -0.123 0.000 0.964 10 G HN 0.502 nan 8.290 nan 0.000 0.479 11 T N 0.429 114.912 114.554 -0.118 0.000 2.881 11 T HA 0.468 4.821 4.350 0.004 0.000 0.291 11 T C -0.514 174.125 174.700 -0.100 0.000 0.990 11 T CA -0.306 61.733 62.100 -0.101 0.000 0.976 11 T CB 1.688 70.507 68.868 -0.081 0.000 0.970 11 T HN 0.364 nan 8.240 nan 0.000 0.438 12 V N 4.015 123.882 119.914 -0.078 0.000 2.394 12 V HA 0.489 4.611 4.120 0.004 0.000 0.282 12 V C -0.065 176.016 176.094 -0.020 0.000 1.031 12 V CA -0.631 61.614 62.300 -0.091 0.000 0.881 12 V CB 1.621 33.369 31.823 -0.125 0.000 0.982 12 V HN 0.702 nan 8.190 nan 0.000 0.451 13 V N 6.785 126.665 119.914 -0.057 0.000 2.459 13 V HA 0.682 4.804 4.120 0.004 0.000 0.295 13 V C -0.325 175.727 176.094 -0.070 0.000 1.029 13 V CA -0.455 61.821 62.300 -0.040 0.000 0.874 13 V CB 1.392 33.191 31.823 -0.040 0.000 0.985 13 V HN 0.799 nan 8.190 nan 0.000 0.438 14 L N 2.650 123.836 121.223 -0.061 0.000 2.491 14 L HA 0.826 5.169 4.340 0.004 0.000 0.254 14 L C -0.890 175.949 176.870 -0.052 0.000 1.048 14 L CA -0.913 53.869 54.840 -0.097 0.000 0.855 14 L CB 2.271 44.166 42.059 -0.274 0.000 1.466 14 L HN 0.501 nan 8.230 nan 0.000 0.409 15 M N 1.534 121.148 119.600 0.022 0.000 2.142 15 M HA 0.525 5.008 4.480 0.004 0.000 0.299 15 M C -2.549 173.834 176.300 0.138 0.000 0.960 15 M CA -1.349 53.990 55.300 0.065 0.000 0.920 15 M CB 1.984 34.645 32.600 0.103 0.000 1.541 15 M HN 0.396 nan 8.290 nan 0.000 0.429 16 P HA 0.042 nan 4.420 nan 0.000 0.269 16 P C 0.258 177.766 177.300 0.347 0.000 1.215 16 P CA -0.097 63.213 63.100 0.351 0.000 0.780 16 P CB 0.736 32.649 31.700 0.356 0.000 0.898 17 K N 2.977 123.635 120.400 0.430 0.000 2.160 17 K HA -0.225 4.097 4.320 0.004 0.000 0.206 17 K C 1.069 177.840 176.600 0.284 0.000 1.047 17 K CA 1.796 58.347 56.287 0.440 0.000 0.930 17 K CB -0.392 32.302 32.500 0.323 0.000 0.720 17 K HN 0.460 nan 8.250 nan 0.000 0.450 18 N N 0.498 119.326 118.700 0.213 0.000 2.551 18 N HA -0.105 4.637 4.740 0.004 0.000 0.199 18 N C 0.222 175.813 175.510 0.134 0.000 1.277 18 N CA 0.633 53.773 53.050 0.150 0.000 0.870 18 N CB 0.257 38.818 38.487 0.123 0.000 1.028 18 N HN 0.333 nan 8.380 nan 0.000 0.452 19 E N -0.396 119.897 120.200 0.156 0.000 2.364 19 E HA 0.253 4.606 4.350 0.004 0.000 0.203 19 E C 0.521 177.190 176.600 0.114 0.000 0.888 19 E CA 0.034 56.505 56.400 0.117 0.000 0.989 19 E CB 0.906 30.667 29.700 0.100 0.000 0.985 19 E HN 0.318 nan 8.360 nan 0.000 0.499 32 L N 1.962 123.340 121.223 0.259 0.000 2.217 32 L HA 0.075 4.417 4.340 0.004 0.000 0.211 32 L C 1.549 178.690 176.870 0.451 0.000 1.107 32 L CA 0.922 56.004 54.840 0.403 0.000 0.783 32 L CB -0.440 41.722 42.059 0.170 0.000 0.919 32 L HN 0.175 nan 8.230 nan 0.000 0.442 33 N N 0.777 119.628 118.700 0.252 0.000 2.289 33 N HA -0.137 4.605 4.740 0.004 0.000 0.184 33 N C 1.847 177.453 175.510 0.159 0.000 1.016 33 N CA 1.273 54.438 53.050 0.192 0.000 0.872 33 N CB -0.189 38.361 38.487 0.105 0.000 0.973 33 N HN 0.282 nan 8.380 nan 0.000 0.433 34 A N -0.439 122.453 122.820 0.120 0.000 2.125 34 A HA -0.057 4.266 4.320 0.004 0.000 0.219 34 A C 1.513 179.021 177.584 -0.126 0.000 1.156 34 A CA 0.741 52.758 52.037 -0.034 0.000 0.671 34 A CB -0.775 18.149 19.000 -0.127 0.000 0.794 34 A HN 0.246 nan 8.150 nan 0.000 0.459 35 F N -0.261 119.689 119.950 -0.001 0.000 2.780 35 F HA 0.216 4.745 4.527 0.004 0.000 0.299 35 F C 1.141 176.871 175.800 -0.116 0.000 1.146 35 F CA 0.076 57.990 58.000 -0.143 0.000 1.428 35 F CB -0.180 38.557 39.000 -0.439 0.000 1.115 35 F HN 0.091 nan 8.300 nan 0.000 0.583 36 L N -1.549 119.756 121.223 0.135 0.000 2.985 36 L HA 0.575 4.918 4.340 0.004 0.000 0.201 36 L C 1.728 178.621 176.870 0.038 0.000 1.291 36 L CA -0.181 54.721 54.840 0.103 0.000 1.141 36 L CB -0.833 41.302 42.059 0.127 0.000 2.131 36 L HN 0.221 nan 8.230 nan 0.000 0.538 37 G N 0.023 108.822 108.800 -0.001 0.000 2.634 37 G HA2 -0.356 3.606 3.960 0.004 0.000 0.309 37 G HA3 -0.356 3.606 3.960 0.004 0.000 0.309 37 G C 0.450 175.229 174.900 -0.202 0.000 1.265 37 G CA 0.540 45.582 45.100 -0.097 0.000 0.998 37 G HN 0.639 nan 8.290 nan 0.000 0.551 38 R N 0.507 120.824 120.500 -0.304 0.000 2.702 38 R HA 0.422 4.765 4.340 0.004 0.000 0.314 38 R C 2.063 178.355 176.300 -0.013 0.000 1.152 38 R CA 0.489 56.257 56.100 -0.552 0.000 1.097 38 R CB 0.219 30.081 30.300 -0.729 0.000 1.343 38 R HN 0.300 nan 8.270 nan 0.000 0.575 39 S N 0.040 115.820 115.700 0.134 0.000 2.387 39 S HA 0.017 4.489 4.470 0.004 0.000 0.226 39 S C 0.781 175.634 174.600 0.422 0.000 1.026 39 S CA 0.623 58.954 58.200 0.219 0.000 0.972 39 S CB 0.437 63.669 63.200 0.054 0.000 0.814 39 S HN 0.033 nan 8.310 nan 0.000 0.477 40 V N 1.860 122.046 119.914 0.453 0.000 2.569 40 V HA 0.526 4.648 4.120 0.004 0.000 0.301 40 V C -0.651 175.584 176.094 0.235 0.000 1.044 40 V CA -0.834 61.675 62.300 0.349 0.000 0.874 40 V CB 1.832 33.748 31.823 0.154 0.000 1.002 40 V HN 0.302 nan 8.190 nan 0.000 0.424 41 S N 5.560 121.318 115.700 0.097 0.000 2.482 41 S HA 0.908 5.381 4.470 0.004 0.000 0.303 41 S C -1.164 173.400 174.600 -0.060 0.000 1.091 41 S CA -0.654 57.372 58.200 -0.289 0.000 1.057 41 S CB 1.778 64.594 63.200 -0.639 0.000 1.031 41 S HN 0.405 nan 8.310 nan 0.000 0.485 42 L N 2.227 123.418 121.223 -0.053 0.000 2.342 42 L HA 0.591 4.934 4.340 0.004 0.000 0.271 42 L C -0.211 176.774 176.870 0.192 0.000 1.008 42 L CA -0.222 54.697 54.840 0.132 0.000 0.818 42 L CB 1.988 44.123 42.059 0.127 0.000 1.296 42 L HN 0.793 nan 8.230 nan 0.000 0.427 43 Q N 2.828 122.750 119.800 0.202 0.000 2.290 43 Q HA 0.556 4.898 4.340 0.004 0.000 0.269 43 Q C -1.245 174.761 176.000 0.011 0.000 1.016 43 Q CA -0.553 55.351 55.803 0.168 0.000 0.754 43 Q CB 2.414 31.291 28.738 0.232 0.000 1.247 43 Q HN 0.455 nan 8.270 nan 0.000 0.451 44 L N 3.232 124.333 121.223 -0.203 0.000 2.461 44 L HA 0.345 4.688 4.340 0.004 0.000 0.272 44 L C -0.183 176.630 176.870 -0.095 0.000 1.197 44 L CA 0.084 54.674 54.840 -0.417 0.000 0.836 44 L CB 0.325 41.772 42.059 -1.020 0.000 1.105 44 L HN 0.515 nan 8.230 nan 0.000 0.477 45 I N 1.387 121.875 120.570 -0.137 0.000 2.466 45 I HA 0.171 4.343 4.170 0.004 0.000 0.289 45 I C 0.075 176.284 176.117 0.154 0.000 1.026 45 I CA -0.237 61.068 61.300 0.007 0.000 1.078 45 I CB 2.045 39.854 38.000 -0.319 0.000 1.249 45 I HN 0.505 nan 8.210 nan 0.000 0.429 46 S N 3.628 119.550 115.700 0.370 0.000 2.548 46 S HA 0.429 4.901 4.470 0.004 0.000 0.277 46 S C 0.965 175.715 174.600 0.251 0.000 1.315 46 S CA -0.043 58.393 58.200 0.393 0.000 1.050 46 S CB 1.274 64.704 63.200 0.383 0.000 0.918 46 S HN 0.738 nan 8.310 nan 0.000 0.497 47 A N 3.131 126.079 122.820 0.212 0.000 2.195 47 A HA 0.173 4.496 4.320 0.004 0.000 0.210 47 A C 1.756 179.404 177.584 0.107 0.000 1.165 47 A CA 0.939 53.073 52.037 0.160 0.000 0.806 47 A CB -0.304 18.788 19.000 0.153 0.000 0.847 47 A HN 0.954 nan 8.150 nan 0.000 0.482 48 T N -4.756 109.870 114.554 0.120 0.000 2.986 48 T HA 0.294 4.647 4.350 0.004 0.000 0.264 48 T C 0.320 175.057 174.700 0.061 0.000 0.964 48 T CA -0.197 61.946 62.100 0.073 0.000 0.895 48 T CB 0.263 69.173 68.868 0.070 0.000 1.163 48 T HN 0.029 nan 8.240 nan 0.000 0.517 49 K N 1.724 122.173 120.400 0.081 0.000 2.376 49 K HA 0.816 5.139 4.320 0.004 0.000 0.257 49 K C -1.033 175.603 176.600 0.059 0.000 0.939 49 K CA -0.384 55.931 56.287 0.047 0.000 0.809 49 K CB 2.247 34.756 32.500 0.014 0.000 1.121 49 K HN 0.350 nan 8.250 nan 0.000 0.425 50 A N 2.365 125.208 122.820 0.038 0.000 2.330 50 A HA 0.512 4.835 4.320 0.004 0.000 0.329 50 A C -0.351 177.252 177.584 0.033 0.000 1.135 50 A CA -0.704 51.359 52.037 0.044 0.000 0.817 50 A CB 0.741 19.755 19.000 0.023 0.000 1.269 50 A HN 0.765 nan 8.150 nan 0.000 0.469 51 D N 0.517 120.949 120.400 0.052 0.000 2.414 51 D HA 0.382 5.024 4.640 0.004 0.000 0.259 51 D C 1.124 177.437 176.300 0.023 0.000 1.269 51 D CA 0.171 54.203 54.000 0.053 0.000 1.028 51 D CB 0.371 41.231 40.800 0.099 0.000 1.093 51 D HN 0.484 nan 8.370 nan 0.000 0.545 52 A N -1.184 121.640 122.820 0.006 0.000 2.178 52 A HA -0.162 4.161 4.320 0.004 0.000 0.218 52 A C 1.361 178.784 177.584 -0.269 0.000 1.157 52 A CA 0.930 52.898 52.037 -0.116 0.000 0.689 52 A CB -0.770 18.144 19.000 -0.143 0.000 0.787 52 A HN 0.619 nan 8.150 nan 0.000 0.465 53 H N -1.522 117.541 119.070 -0.011 0.000 2.505 53 H HA 0.273 4.831 4.556 0.004 0.000 0.286 53 H C 1.596 176.899 175.328 -0.042 0.000 1.072 53 H CA 0.461 56.495 56.048 -0.023 0.000 1.141 53 H CB 0.134 29.884 29.762 -0.020 0.000 1.550 53 H HN 0.594 nan 8.280 nan 0.000 0.547 54 G N 1.612 110.423 108.800 0.018 0.000 2.184 54 G HA2 -0.294 3.668 3.960 0.004 0.000 0.264 54 G HA3 -0.294 3.668 3.960 0.004 0.000 0.264 54 G C 0.355 175.233 174.900 -0.037 0.000 0.975 54 G CA 0.068 45.161 45.100 -0.013 0.000 0.642 54 G HN 0.297 nan 8.290 nan 0.000 0.536 55 K N 0.949 121.327 120.400 -0.036 0.000 2.172 55 K HA 0.492 4.815 4.320 0.004 0.000 0.276 55 K C 1.144 177.769 176.600 0.042 0.000 1.013 55 K CA -0.071 56.134 56.287 -0.137 0.000 0.913 55 K CB 1.087 33.475 32.500 -0.187 0.000 1.055 55 K HN 0.294 nan 8.250 nan 0.000 0.461 56 G N 2.953 111.847 108.800 0.156 0.000 2.287 56 G HA2 -0.115 3.848 3.960 0.004 0.000 0.235 56 G HA3 -0.115 3.848 3.960 0.004 0.000 0.235 56 G C -0.312 174.770 174.900 0.303 0.000 1.258 56 G CA -0.170 45.104 45.100 0.290 0.000 0.884 56 G HN 0.521 nan 8.290 nan 0.000 0.518 57 K N 0.437 120.961 120.400 0.206 0.000 2.382 57 K HA 0.247 4.570 4.320 0.004 0.000 0.275 57 K C -0.082 176.654 176.600 0.227 0.000 1.009 57 K CA -0.227 56.159 56.287 0.165 0.000 0.970 57 K CB 1.230 33.760 32.500 0.049 0.000 0.934 57 K HN 0.196 nan 8.250 nan 0.000 0.479 58 V N 2.413 122.455 119.914 0.213 0.000 2.435 58 V HA 0.294 4.417 4.120 0.004 0.000 0.290 58 V C 0.840 177.077 176.094 0.238 0.000 1.030 58 V CA -0.832 61.616 62.300 0.248 0.000 0.881 58 V CB 1.491 33.474 31.823 0.267 0.000 0.983 58 V HN 0.966 nan 8.190 nan 0.000 0.445 59 G N 3.316 112.327 108.800 0.352 0.000 2.588 59 G HA2 0.325 4.287 3.960 0.004 0.000 0.278 59 G HA3 0.325 4.287 3.960 0.004 0.000 0.278 59 G C -0.187 174.855 174.900 0.236 0.000 1.307 59 G CA -0.691 44.611 45.100 0.337 0.000 1.016 59 G HN 0.662 nan 8.290 nan 0.000 0.503 60 K N 0.236 120.770 120.400 0.224 0.000 2.258 60 K HA 0.104 4.427 4.320 0.004 0.000 0.264 60 K C -0.466 176.225 176.600 0.151 0.000 1.007 60 K CA -0.317 56.072 56.287 0.170 0.000 0.941 60 K CB 0.594 33.188 32.500 0.157 0.000 0.966 60 K HN 0.362 nan 8.250 nan 0.000 0.480 61 D N 2.108 122.562 120.400 0.090 0.000 2.450 61 D HA 0.007 4.650 4.640 0.004 0.000 0.247 61 D C -0.519 175.700 176.300 -0.135 0.000 1.162 61 D CA 0.803 54.781 54.000 -0.036 0.000 0.879 61 D CB 0.725 41.503 40.800 -0.037 0.000 1.163 61 D HN 0.332 nan 8.370 nan 0.000 0.472 62 T N 2.882 117.272 114.554 -0.273 0.000 2.879 62 T HA 0.373 4.726 4.350 0.004 0.000 0.290 62 T C -0.187 174.252 174.700 -0.434 0.000 0.993 62 T CA -0.586 61.375 62.100 -0.231 0.000 0.975 62 T CB 0.560 69.338 68.868 -0.149 0.000 0.981 62 T HN 0.046 nan 8.240 nan 0.000 0.439 63 F N 1.512 121.444 119.950 -0.031 0.000 2.403 63 F HA 0.524 5.053 4.527 0.004 0.000 0.326 63 F C 0.692 176.446 175.800 -0.076 0.000 1.081 63 F CA -1.432 56.554 58.000 -0.023 0.000 1.041 63 F CB 0.688 39.689 39.000 0.002 0.000 1.234 63 F HN 0.260 nan 8.300 nan 0.000 0.503 64 L N 2.131 123.416 121.223 0.103 0.000 2.499 64 L HA 0.047 4.390 4.340 0.004 0.000 0.273 64 L C 0.819 177.744 176.870 0.091 0.000 1.195 64 L CA 0.378 55.231 54.840 0.022 0.000 0.882 64 L CB 0.343 42.345 42.059 -0.095 0.000 1.133 64 L HN 0.786 nan 8.230 nan 0.000 0.483 65 E N 1.962 122.211 120.200 0.082 0.000 2.201 65 E HA 0.219 4.571 4.350 0.004 0.000 0.193 65 E C 0.805 177.467 176.600 0.104 0.000 0.957 65 E CA 0.344 56.796 56.400 0.087 0.000 0.858 65 E CB 0.533 30.281 29.700 0.080 0.000 0.816 65 E HN 0.836 nan 8.360 nan 0.000 0.475 66 G N 0.450 109.331 108.800 0.135 0.000 2.488 66 G HA2 0.427 4.390 3.960 0.004 0.000 0.301 66 G HA3 0.427 4.390 3.960 0.004 0.000 0.301 66 G C -1.616 173.335 174.900 0.084 0.000 1.339 66 G CA -1.052 44.121 45.100 0.122 0.000 0.803 66 G HN -0.013 nan 8.290 nan 0.000 0.482 67 I N 1.666 122.203 120.570 -0.054 0.000 2.325 67 I HA 0.213 4.386 4.170 0.004 0.000 0.291 67 I C -0.049 175.941 176.117 -0.211 0.000 1.019 67 I CA -0.744 60.378 61.300 -0.296 0.000 1.302 67 I CB 1.364 39.189 38.000 -0.292 0.000 1.401 67 I HN 0.270 nan 8.210 nan 0.000 0.485 68 N N 4.443 122.993 118.700 -0.251 0.000 2.406 68 N HA 0.104 4.847 4.740 0.004 0.000 0.251 68 N C 0.297 175.710 175.510 -0.162 0.000 1.069 68 N CA 0.328 53.282 53.050 -0.160 0.000 0.947 68 N CB 1.140 39.546 38.487 -0.135 0.000 1.111 68 N HN 0.550 nan 8.380 nan 0.000 0.497 69 T N 0.673 115.159 114.554 -0.114 0.000 3.092 69 T HA 0.029 4.381 4.350 0.004 0.000 0.258 69 T C 1.468 176.128 174.700 -0.068 0.000 1.031 69 T CA 0.306 62.348 62.100 -0.097 0.000 0.925 69 T CB 0.090 68.909 68.868 -0.083 0.000 1.036 69 T HN 0.618 nan 8.240 nan 0.000 0.544 70 S N 0.420 116.084 115.700 -0.061 0.000 2.486 70 S HA 0.224 4.697 4.470 0.004 0.000 0.220 70 S C 0.599 175.176 174.600 -0.039 0.000 1.011 70 S CA -0.279 57.895 58.200 -0.043 0.000 0.921 70 S CB -0.149 63.030 63.200 -0.034 0.000 0.785 70 S HN 0.151 nan 8.310 nan 0.000 0.517 71 L N 3.530 124.725 121.223 -0.048 0.000 2.410 71 L HA 0.364 4.706 4.340 0.004 0.000 0.273 71 L C -1.327 175.523 176.870 -0.034 0.000 1.152 71 L CA -1.628 53.189 54.840 -0.038 0.000 0.855 71 L CB -0.184 41.849 42.059 -0.044 0.000 1.129 71 L HN 0.168 nan 8.230 nan 0.000 0.463 72 P HA 0.048 nan 4.420 nan 0.000 0.251 72 P C 0.865 178.157 177.300 -0.014 0.000 1.223 72 P CA 0.359 63.448 63.100 -0.018 0.000 0.796 72 P CB 0.309 32.002 31.700 -0.012 0.000 1.068 73 T N -3.265 111.281 114.554 -0.013 0.000 3.044 73 T HA 0.196 4.548 4.350 0.004 0.000 0.250 73 T C 0.910 175.608 174.700 -0.003 0.000 1.081 73 T CA -0.198 61.899 62.100 -0.004 0.000 1.040 73 T CB -0.406 68.465 68.868 0.004 0.000 0.962 73 T HN -0.046 nan 8.240 nan 0.000 0.506 74 L N 2.437 123.651 121.223 -0.014 0.000 2.453 74 L HA 0.441 4.784 4.340 0.004 0.000 0.272 74 L C 1.335 178.203 176.870 -0.004 0.000 1.182 74 L CA -0.588 54.243 54.840 -0.014 0.000 0.858 74 L CB 0.190 42.228 42.059 -0.034 0.000 1.120 74 L HN 0.331 nan 8.230 nan 0.000 0.474 75 G N 1.911 110.715 108.800 0.007 0.000 2.636 75 G HA2 0.388 4.351 3.960 0.004 0.000 0.246 75 G HA3 0.388 4.351 3.960 0.004 0.000 0.246 75 G C 0.061 174.969 174.900 0.013 0.000 1.216 75 G CA -0.262 44.847 45.100 0.016 0.000 0.854 75 G HN 0.858 nan 8.290 nan 0.000 0.572 76 A N -0.596 122.235 122.820 0.019 0.000 2.565 76 A HA 0.493 4.815 4.320 0.004 0.000 0.237 76 A C 1.752 179.350 177.584 0.023 0.000 1.053 76 A CA 1.288 53.337 52.037 0.019 0.000 0.755 76 A CB -0.443 18.573 19.000 0.026 0.000 0.980 76 A HN 2.626 nan 8.150 nan 0.000 0.506 77 G N 1.484 110.296 108.800 0.020 0.000 2.189 77 G HA2 -0.242 3.720 3.960 0.004 0.000 0.267 77 G HA3 -0.242 3.720 3.960 0.004 0.000 0.267 77 G C 0.054 174.965 174.900 0.018 0.000 0.975 77 G CA 0.822 45.939 45.100 0.027 0.000 0.644 77 G HN 0.920 nan 8.290 nan 0.000 0.537 78 E N 0.317 120.518 120.200 0.002 0.000 2.242 78 E HA 0.639 4.991 4.350 0.004 0.000 0.275 78 E C -0.344 176.218 176.600 -0.062 0.000 1.002 78 E CA -0.215 56.176 56.400 -0.015 0.000 0.841 78 E CB 1.408 31.105 29.700 -0.005 0.000 1.109 78 E HN 0.164 nan 8.360 nan 0.000 0.394 79 S N 0.751 116.393 115.700 -0.097 0.000 2.548 79 S HA 0.660 5.133 4.470 0.004 0.000 0.286 79 S C -1.065 173.389 174.600 -0.242 0.000 1.098 79 S CA -0.822 57.249 58.200 -0.215 0.000 0.930 79 S CB 1.846 64.863 63.200 -0.306 0.000 1.070 79 S HN 0.584 nan 8.310 nan 0.000 0.480 80 A N 2.053 124.654 122.820 -0.364 0.000 2.317 80 A HA 0.866 5.188 4.320 0.004 0.000 0.327 80 A C -1.268 176.025 177.584 -0.485 0.000 1.178 80 A CA -0.459 51.421 52.037 -0.262 0.000 0.817 80 A CB 0.220 19.116 19.000 -0.173 0.000 1.189 80 A HN 0.638 nan 8.150 nan 0.000 0.489 81 F N 1.751 121.607 119.950 -0.158 0.000 2.520 81 F HA 0.348 4.878 4.527 0.004 0.000 0.322 81 F C 0.334 176.051 175.800 -0.138 0.000 1.103 81 F CA -0.801 57.114 58.000 -0.143 0.000 0.926 81 F CB 1.972 40.871 39.000 -0.167 0.000 1.154 81 F HN 0.501 nan 8.300 nan 0.000 0.453 82 N N 3.275 121.998 118.700 0.039 0.000 2.525 82 N HA 0.523 5.265 4.740 0.004 0.000 0.271 82 N C -0.976 174.496 175.510 -0.063 0.000 1.194 82 N CA -0.020 53.008 53.050 -0.037 0.000 0.964 82 N CB 1.938 40.421 38.487 -0.008 0.000 1.126 82 N HN 0.697 nan 8.380 nan 0.000 0.452 83 I N 0.455 120.893 120.570 -0.220 0.000 2.842 83 I HA 0.247 4.420 4.170 0.004 0.000 0.297 83 I C -1.632 174.161 176.117 -0.540 0.000 1.380 83 I CA -0.616 60.486 61.300 -0.331 0.000 1.018 83 I CB 1.727 39.457 38.000 -0.450 0.000 1.311 83 I HN 0.501 nan 8.210 nan 0.000 0.439 84 H N 5.922 124.748 119.070 -0.406 0.000 2.689 84 H HA 0.522 5.080 4.556 0.004 0.000 0.346 84 H C -1.527 173.590 175.328 -0.350 0.000 1.037 84 H CA -0.159 55.727 56.048 -0.270 0.000 1.234 84 H CB 1.595 31.296 29.762 -0.102 0.000 1.572 84 H HN 0.281 nan 8.280 nan 0.000 0.524 85 F N 1.079 121.076 119.950 0.079 0.000 2.420 85 F HA 0.174 4.703 4.527 0.004 0.000 0.342 85 F C 0.778 176.677 175.800 0.166 0.000 1.113 85 F CA -0.836 57.211 58.000 0.079 0.000 1.059 85 F CB 1.220 40.209 39.000 -0.018 0.000 1.128 85 F HN 0.515 nan 8.300 nan 0.000 0.475 86 E N 4.704 125.116 120.200 0.353 0.000 2.299 86 E HA -0.001 4.351 4.350 0.004 0.000 0.272 86 E C -1.376 175.487 176.600 0.439 0.000 1.043 86 E CA -0.184 56.395 56.400 0.298 0.000 0.895 86 E CB 0.608 30.428 29.700 0.200 0.000 1.011 86 E HN 0.715 nan 8.360 nan 0.000 0.432 87 W N 5.705 127.069 121.300 0.108 0.000 3.028 87 W HA 0.140 4.802 4.660 0.004 0.000 0.315 87 W C -1.479 175.077 176.519 0.061 0.000 1.062 87 W CA -0.779 56.614 57.345 0.080 0.000 1.226 87 W CB 0.895 30.401 29.460 0.076 0.000 1.100 87 W HN 0.639 nan 8.180 nan 0.000 0.364 88 D N 1.306 121.648 120.400 -0.097 0.000 2.362 88 D HA 0.328 4.970 4.640 0.004 0.000 0.242 88 D C 1.799 178.040 176.300 -0.098 0.000 1.132 88 D CA 1.240 55.198 54.000 -0.071 0.000 0.907 88 D CB 1.524 42.261 40.800 -0.105 0.000 1.195 88 D HN 0.434 nan 8.370 nan 0.000 0.429 89 G N 0.578 109.386 108.800 0.013 0.000 2.485 89 G HA2 -0.301 3.661 3.960 0.004 0.000 0.221 89 G HA3 -0.301 3.661 3.960 0.004 0.000 0.221 89 G C 1.486 176.370 174.900 -0.028 0.000 1.115 89 G CA 1.168 46.291 45.100 0.037 0.000 0.751 89 G HN 0.547 nan 8.290 nan 0.000 0.567 90 S N 0.019 115.669 115.700 -0.084 0.000 2.442 90 S HA -0.002 4.471 4.470 0.004 0.000 0.236 90 S C 2.114 176.610 174.600 -0.175 0.000 1.007 90 S CA 1.085 59.223 58.200 -0.104 0.000 0.965 90 S CB -0.200 62.939 63.200 -0.102 0.000 0.773 90 S HN 0.202 nan 8.310 nan 0.000 0.504 91 M N 1.433 120.820 119.600 -0.354 0.000 2.595 91 M HA 0.239 4.722 4.480 0.004 0.000 0.248 91 M C 1.608 177.813 176.300 -0.159 0.000 1.119 91 M CA 0.821 55.782 55.300 -0.564 0.000 1.079 91 M CB -1.387 30.245 32.600 -1.613 0.000 1.472 91 M HN 0.641 nan 8.290 nan 0.000 0.501 92 G N 1.531 110.355 108.800 0.041 0.000 2.542 92 G HA2 -0.240 3.723 3.960 0.004 0.000 0.235 92 G HA3 -0.240 3.723 3.960 0.004 0.000 0.235 92 G C -0.341 174.811 174.900 0.419 0.000 1.286 92 G CA -0.721 44.499 45.100 0.199 0.000 0.904 92 G HN 0.356 nan 8.290 nan 0.000 0.577 93 I N 2.445 123.198 120.570 0.305 0.000 2.339 93 I HA 0.349 4.522 4.170 0.004 0.000 0.290 93 I C -2.134 174.107 176.117 0.207 0.000 0.994 93 I CA -1.979 59.462 61.300 0.236 0.000 1.191 93 I CB 2.101 40.181 38.000 0.134 0.000 1.343 93 I HN 0.167 nan 8.210 nan 0.000 0.458 94 P HA 0.076 nan 4.420 nan 0.000 0.268 94 P C 0.575 177.928 177.300 0.088 0.000 1.204 94 P CA 0.153 63.208 63.100 -0.074 0.000 0.768 94 P CB 0.791 32.244 31.700 -0.411 0.000 0.842 95 G N 0.836 109.722 108.800 0.143 0.000 3.443 95 G HA2 0.537 4.500 3.960 0.004 0.000 0.252 95 G HA3 0.537 4.500 3.960 0.004 0.000 0.252 95 G C -0.040 175.012 174.900 0.253 0.000 1.015 95 G CA 0.481 45.701 45.100 0.201 0.000 0.891 95 G HN 0.763 nan 8.290 nan 0.000 0.510 96 A N -0.265 122.679 122.820 0.207 0.000 2.564 96 A HA 0.843 5.165 4.320 0.004 0.000 0.291 96 A C -1.765 175.766 177.584 -0.088 0.000 1.102 96 A CA -0.784 51.260 52.037 0.010 0.000 0.660 96 A CB 0.953 19.635 19.000 -0.531 0.000 1.283 96 A HN 1.117 nan 8.150 nan 0.000 0.430 97 F N -1.946 117.736 119.950 -0.446 0.000 2.654 97 F HA 0.809 5.339 4.527 0.004 0.000 0.308 97 F C -1.834 173.709 175.800 -0.427 0.000 1.108 97 F CA -1.148 56.561 58.000 -0.485 0.000 0.957 97 F CB 0.768 39.447 39.000 -0.535 0.000 1.309 97 F HN 0.509 nan 8.300 nan 0.000 0.446 98 Y N 3.030 123.283 120.300 -0.078 0.000 2.320 98 Y HA 0.690 5.243 4.550 0.004 0.000 0.324 98 Y C -0.107 175.869 175.900 0.128 0.000 1.190 98 Y CA -1.377 56.662 58.100 -0.101 0.000 1.215 98 Y CB 1.631 40.038 38.460 -0.088 0.000 1.221 98 Y HN 0.790 nan 8.280 nan 0.000 0.486 99 I N 2.655 123.392 120.570 0.278 0.000 2.619 99 I HA 0.424 4.596 4.170 0.004 0.000 0.292 99 I C -1.579 174.617 176.117 0.132 0.000 1.100 99 I CA -0.814 60.652 61.300 0.276 0.000 1.043 99 I CB 1.488 39.738 38.000 0.417 0.000 1.239 99 I HN 0.549 nan 8.210 nan 0.000 0.420 100 K N 4.913 125.352 120.400 0.065 0.000 2.376 100 K HA 0.347 4.670 4.320 0.004 0.000 0.257 100 K C -0.981 175.562 176.600 -0.096 0.000 0.939 100 K CA -0.817 55.411 56.287 -0.098 0.000 0.809 100 K CB 1.544 33.862 32.500 -0.304 0.000 1.121 100 K HN 0.391 nan 8.250 nan 0.000 0.425 101 N N 2.461 121.122 118.700 -0.065 0.000 2.439 101 N HA 0.113 4.856 4.740 0.004 0.000 0.249 101 N C -0.615 174.841 175.510 -0.089 0.000 1.003 101 N CA -0.128 52.964 53.050 0.070 0.000 0.942 101 N CB 0.446 38.982 38.487 0.082 0.000 1.115 101 N HN 0.498 nan 8.380 nan 0.000 0.505 102 Y N 1.936 122.338 120.300 0.169 0.000 2.466 102 Y HA 0.280 4.833 4.550 0.004 0.000 0.272 102 Y C 0.763 176.699 175.900 0.060 0.000 1.169 102 Y CA -0.022 58.142 58.100 0.108 0.000 1.285 102 Y CB 0.024 38.556 38.460 0.121 0.000 1.078 102 Y HN 0.380 nan 8.280 nan 0.000 0.523 103 M N 0.004 119.707 119.600 0.170 0.000 2.228 103 M HA 0.053 4.536 4.480 0.004 0.000 0.326 103 M C 1.280 177.607 176.300 0.045 0.000 1.122 103 M CA -0.147 55.194 55.300 0.069 0.000 1.161 103 M CB 0.695 33.292 32.600 -0.005 0.000 1.437 103 M HN 0.048 nan 8.290 nan 0.000 0.465 104 Q N 0.575 120.384 119.800 0.015 0.000 2.119 104 Q HA 0.044 4.387 4.340 0.004 0.000 0.201 104 Q C 0.159 176.157 176.000 -0.004 0.000 0.972 104 Q CA 0.995 56.802 55.803 0.006 0.000 0.847 104 Q CB -0.195 28.544 28.738 0.002 0.000 0.903 104 Q HN 0.560 nan 8.270 nan 0.000 0.433 105 V N 3.576 123.491 119.914 0.001 0.000 2.439 105 V HA 0.068 4.191 4.120 0.004 0.000 0.282 105 V C 0.464 176.566 176.094 0.014 0.000 1.039 105 V CA -0.868 61.431 62.300 -0.001 0.000 0.913 105 V CB 1.455 33.297 31.823 0.032 0.000 0.983 105 V HN 0.248 nan 8.190 nan 0.000 0.460 106 E N 4.801 124.918 120.200 -0.138 0.000 2.418 106 E HA 0.157 4.510 4.350 0.004 0.000 0.261 106 E C -0.888 175.858 176.600 0.242 0.000 1.070 106 E CA -0.063 56.212 56.400 -0.207 0.000 0.931 106 E CB 0.874 30.038 29.700 -0.892 0.000 0.954 106 E HN 0.521 nan 8.360 nan 0.000 0.439 107 F N -0.492 119.655 119.950 0.328 0.000 2.620 107 F HA 0.646 5.176 4.527 0.004 0.000 0.320 107 F C -1.244 174.641 175.800 0.141 0.000 1.069 107 F CA -2.043 56.164 58.000 0.346 0.000 0.953 107 F CB 0.910 40.111 39.000 0.335 0.000 1.322 107 F HN 0.280 nan 8.300 nan 0.000 0.479 108 F N 3.508 123.366 119.950 -0.154 0.000 2.371 108 F HA 0.558 5.087 4.527 0.004 0.000 0.363 108 F C -0.800 174.927 175.800 -0.121 0.000 1.122 108 F CA -1.281 56.328 58.000 -0.651 0.000 1.129 108 F CB 1.035 39.321 39.000 -1.190 0.000 1.173 108 F HN 0.583 nan 8.300 nan 0.000 0.489 109 L N 7.832 128.777 121.223 -0.463 0.000 2.313 109 L HA 0.304 4.646 4.340 0.004 0.000 0.282 109 L C 0.731 177.222 176.870 -0.633 0.000 1.092 109 L CA 0.232 54.879 54.840 -0.322 0.000 0.831 109 L CB 0.538 42.467 42.059 -0.217 0.000 1.159 109 L HN 0.583 nan 8.230 nan 0.000 0.442 110 K N 2.409 122.595 120.400 -0.357 0.000 2.063 110 K HA 0.243 4.565 4.320 0.004 0.000 0.204 110 K C 0.288 176.785 176.600 -0.172 0.000 1.039 110 K CA 1.021 57.155 56.287 -0.254 0.000 0.957 110 K CB -0.041 32.411 32.500 -0.080 0.000 0.764 110 K HN 0.787 nan 8.250 nan 0.000 0.447 111 S N -0.398 115.226 115.700 -0.126 0.000 2.588 111 S HA 0.545 5.017 4.470 0.004 0.000 0.269 111 S C -1.537 173.009 174.600 -0.091 0.000 1.157 111 S CA -1.116 57.050 58.200 -0.057 0.000 0.824 111 S CB 1.457 64.656 63.200 -0.002 0.000 1.126 111 S HN 0.041 nan 8.310 nan 0.000 0.464 112 L N 1.058 122.247 121.223 -0.056 0.000 2.386 112 L HA 0.859 5.202 4.340 0.004 0.000 0.271 112 L C -1.011 175.871 176.870 0.020 0.000 0.993 112 L CA 0.208 54.935 54.840 -0.189 0.000 0.819 112 L CB 2.133 43.774 42.059 -0.696 0.000 1.294 112 L HN 0.966 nan 8.230 nan 0.000 0.414 113 T N 5.817 120.351 114.554 -0.034 0.000 2.841 113 T HA 0.618 4.970 4.350 0.004 0.000 0.285 113 T C -0.651 174.037 174.700 -0.021 0.000 0.991 113 T CA -0.348 61.755 62.100 0.004 0.000 0.966 113 T CB 1.072 69.916 68.868 -0.040 0.000 0.962 113 T HN 0.451 nan 8.240 nan 0.000 0.438 114 L N 2.899 124.129 121.223 0.011 0.000 2.322 114 L HA 0.593 4.935 4.340 0.004 0.000 0.281 114 L C 0.122 176.978 176.870 -0.024 0.000 1.014 114 L CA -0.897 53.933 54.840 -0.016 0.000 0.815 114 L CB 1.780 43.824 42.059 -0.024 0.000 1.247 114 L HN 0.553 nan 8.230 nan 0.000 0.421 115 E N 1.999 122.184 120.200 -0.025 0.000 2.202 115 E HA 0.762 5.114 4.350 0.004 0.000 0.272 115 E C -0.096 176.505 176.600 0.002 0.000 0.951 115 E CA -0.165 56.225 56.400 -0.017 0.000 0.813 115 E CB 1.944 31.632 29.700 -0.021 0.000 1.151 115 E HN 0.750 nan 8.360 nan 0.000 0.398 122 T N 1.934 116.468 114.554 -0.034 0.000 2.910 122 T HA 0.615 4.967 4.350 0.004 0.000 0.293 122 T C -0.146 174.507 174.700 -0.078 0.000 1.015 122 T CA 0.407 62.474 62.100 -0.056 0.000 1.094 122 T CB 1.640 70.458 68.868 -0.082 0.000 0.968 122 T HN 0.165 nan 8.240 nan 0.000 0.521 123 I N 2.918 123.441 120.570 -0.078 0.000 2.389 123 I HA 0.430 4.602 4.170 0.004 0.000 0.288 123 I C 0.299 176.315 176.117 -0.168 0.000 0.999 123 I CA -0.752 60.462 61.300 -0.143 0.000 1.129 123 I CB 1.426 39.376 38.000 -0.084 0.000 1.288 123 I HN 0.349 nan 8.210 nan 0.000 0.444 124 R N 5.518 125.811 120.500 -0.346 0.000 2.637 124 R HA 0.669 5.012 4.340 0.004 0.000 0.291 124 R C -1.600 174.464 176.300 -0.393 0.000 0.963 124 R CA -0.687 55.268 56.100 -0.243 0.000 0.901 124 R CB 2.016 32.154 30.300 -0.270 0.000 1.160 124 R HN 0.324 nan 8.270 nan 0.000 0.457 125 F N 1.775 121.687 119.950 -0.063 0.000 2.507 125 F HA 0.288 4.818 4.527 0.004 0.000 0.328 125 F C 0.002 175.812 175.800 0.017 0.000 1.136 125 F CA -1.148 56.865 58.000 0.022 0.000 0.930 125 F CB 1.993 41.088 39.000 0.157 0.000 1.166 125 F HN 0.148 nan 8.300 nan 0.000 0.436 126 V N 0.041 120.058 119.914 0.173 0.000 2.313 126 V HA 0.398 4.520 4.120 0.004 0.000 0.278 126 V C -0.325 175.839 176.094 0.117 0.000 1.017 126 V CA -0.534 61.841 62.300 0.125 0.000 0.823 126 V CB 0.277 32.183 31.823 0.137 0.000 1.010 126 V HN 0.993 nan 8.190 nan 0.000 0.443 127 C N 2.674 121.970 119.300 -0.006 0.000 2.519 127 C HA 0.257 4.719 4.460 0.004 0.000 0.297 127 C C 1.233 176.169 174.990 -0.089 0.000 1.414 127 C CA 0.253 59.190 59.018 -0.136 0.000 1.893 127 C CB -0.893 26.480 27.740 -0.612 0.000 2.134 127 C HN 1.009 nan 8.230 nan 0.000 0.580 128 N N 1.596 120.133 118.700 -0.272 0.000 2.686 128 N HA -0.159 4.583 4.740 0.004 0.000 0.261 128 N C -0.483 174.823 175.510 -0.340 0.000 1.001 128 N CA 1.242 54.079 53.050 -0.355 0.000 0.764 128 N CB -0.833 37.709 38.487 0.093 0.000 0.898 128 N HN 0.627 nan 8.380 nan 0.000 0.544 129 S N -0.614 114.655 115.700 -0.717 0.000 2.546 129 S HA 0.512 4.985 4.470 0.004 0.000 0.272 129 S C -0.885 173.618 174.600 -0.161 0.000 1.140 129 S CA -0.802 57.337 58.200 -0.101 0.000 0.920 129 S CB 0.724 64.108 63.200 0.307 0.000 1.083 129 S HN 0.299 nan 8.310 nan 0.000 0.476 130 W N 3.084 124.587 121.300 0.338 0.000 2.253 130 W HA 0.447 5.110 4.660 0.004 0.000 0.322 130 W C -0.234 176.424 176.519 0.232 0.000 1.342 130 W CA -0.334 57.202 57.345 0.319 0.000 1.218 130 W CB 0.680 30.396 29.460 0.428 0.000 1.205 130 W HN 0.350 nan 8.180 nan 0.000 0.551 131 V N 5.606 125.618 119.914 0.162 0.000 2.326 131 V HA 0.214 4.336 4.120 0.004 0.000 0.281 131 V C -0.346 175.731 176.094 -0.029 0.000 1.015 131 V CA -1.220 61.115 62.300 0.058 0.000 0.823 131 V CB -0.271 31.354 31.823 -0.331 0.000 1.009 131 V HN 0.346 nan 8.190 nan 0.000 0.436 132 Y N 2.132 122.505 120.300 0.121 0.000 2.340 132 Y HA 0.234 4.787 4.550 0.004 0.000 0.327 132 Y C 1.284 177.080 175.900 -0.172 0.000 1.321 132 Y CA -0.443 57.590 58.100 -0.113 0.000 1.433 132 Y CB 0.470 38.729 38.460 -0.335 0.000 1.373 132 Y HN 0.607 nan 8.280 nan 0.000 0.538 133 N N 0.351 119.014 118.700 -0.062 0.000 2.356 133 N HA -0.146 4.596 4.740 0.004 0.000 0.252 133 N C 1.110 176.532 175.510 -0.146 0.000 1.241 133 N CA 0.709 53.706 53.050 -0.088 0.000 0.861 133 N CB 1.048 39.488 38.487 -0.079 0.000 1.075 133 N HN 0.837 nan 8.380 nan 0.000 0.461 134 T N 3.160 117.656 114.554 -0.097 0.000 2.778 134 T HA -0.118 4.234 4.350 0.004 0.000 0.269 134 T C 1.402 176.069 174.700 -0.054 0.000 1.050 134 T CA 1.465 63.532 62.100 -0.055 0.000 1.137 134 T CB 0.025 68.760 68.868 -0.220 0.000 0.860 134 T HN 0.582 nan 8.240 nan 0.000 0.468 135 K N 0.254 120.599 120.400 -0.091 0.000 2.439 135 K HA 0.139 4.462 4.320 0.004 0.000 0.197 135 K C 1.888 178.391 176.600 -0.162 0.000 1.041 135 K CA 0.569 56.806 56.287 -0.083 0.000 0.970 135 K CB -0.045 32.422 32.500 -0.055 0.000 0.773 135 K HN 0.394 nan 8.250 nan 0.000 0.479 136 L N 0.082 121.103 121.223 -0.337 0.000 2.492 136 L HA 0.024 4.366 4.340 0.004 0.000 0.223 136 L C 0.042 176.643 176.870 -0.448 0.000 1.132 136 L CA 0.151 54.642 54.840 -0.583 0.000 0.850 136 L CB 0.042 41.435 42.059 -1.110 0.000 0.966 136 L HN 0.043 nan 8.230 nan 0.000 0.454 137 Y N -0.238 119.978 120.300 -0.141 0.000 2.330 137 Y HA 0.157 4.710 4.550 0.004 0.000 0.336 137 Y C 1.182 177.054 175.900 -0.046 0.000 1.036 137 Y CA -1.108 56.950 58.100 -0.069 0.000 1.125 137 Y CB 1.272 39.696 38.460 -0.060 0.000 1.194 137 Y HN -0.170 nan 8.280 nan 0.000 0.469 138 K N 1.437 121.931 120.400 0.157 0.000 2.057 138 K HA -0.072 4.251 4.320 0.004 0.000 0.207 138 K C 0.123 176.748 176.600 0.043 0.000 1.049 138 K CA 1.388 57.720 56.287 0.075 0.000 0.931 138 K CB 0.119 32.657 32.500 0.064 0.000 0.714 138 K HN 0.694 nan 8.250 nan 0.000 0.440 139 S N -0.927 114.791 115.700 0.030 0.000 2.569 139 S HA 0.393 4.865 4.470 0.004 0.000 0.280 139 S C -0.497 174.040 174.600 -0.105 0.000 1.111 139 S CA -1.206 56.973 58.200 -0.034 0.000 0.887 139 S CB 2.009 65.194 63.200 -0.025 0.000 1.095 139 S HN -0.099 nan 8.310 nan 0.000 0.476 140 V N 3.293 123.110 119.914 -0.162 0.000 2.655 140 V HA 0.271 4.394 4.120 0.004 0.000 0.300 140 V C 0.776 176.752 176.094 -0.196 0.000 1.044 140 V CA -0.487 61.687 62.300 -0.210 0.000 1.095 140 V CB -0.082 31.519 31.823 -0.371 0.000 0.952 140 V HN 0.789 nan 8.190 nan 0.000 0.485 141 R N 3.746 124.069 120.500 -0.295 0.000 2.538 141 R HA 0.284 4.627 4.340 0.004 0.000 0.282 141 R C -0.336 175.776 176.300 -0.312 0.000 1.009 141 R CA 0.208 56.076 56.100 -0.386 0.000 1.063 141 R CB -0.089 30.006 30.300 -0.341 0.000 0.945 141 R HN 0.722 nan 8.270 nan 0.000 0.414 142 I N 3.054 123.255 120.570 -0.615 0.000 2.545 142 I HA 0.454 4.626 4.170 0.004 0.000 0.292 142 I C -1.300 174.096 176.117 -1.202 0.000 1.040 142 I CA -0.905 59.926 61.300 -0.782 0.000 1.068 142 I CB 1.124 38.719 38.000 -0.675 0.000 1.251 142 I HN 0.316 nan 8.210 nan 0.000 0.424 143 F N 6.242 125.630 119.950 -0.938 0.000 2.556 143 F HA 0.509 5.039 4.527 0.004 0.000 0.314 143 F C -0.691 174.753 175.800 -0.594 0.000 1.106 143 F CA -0.454 57.116 58.000 -0.715 0.000 0.911 143 F CB 1.700 40.175 39.000 -0.875 0.000 1.190 143 F HN 0.166 nan 8.300 nan 0.000 0.448 144 F N 1.540 121.544 119.950 0.091 0.000 2.399 144 F HA 0.694 5.223 4.527 0.004 0.000 0.328 144 F C 0.739 176.603 175.800 0.107 0.000 1.084 144 F CA -0.917 57.151 58.000 0.113 0.000 1.053 144 F CB 0.903 39.914 39.000 0.018 0.000 1.209 144 F HN 0.587 nan 8.300 nan 0.000 0.502 145 A N 1.558 124.359 122.820 -0.032 0.000 2.409 145 A HA 0.082 4.405 4.320 0.004 0.000 0.246 145 A C 0.961 178.312 177.584 -0.388 0.000 1.099 145 A CA -0.235 51.379 52.037 -0.705 0.000 0.789 145 A CB -0.055 18.433 19.000 -0.854 0.000 1.053 145 A HN 0.845 nan 8.150 nan 0.000 0.503 146 N N 0.439 118.813 118.700 -0.545 0.000 2.421 146 N HA -0.040 4.702 4.740 0.004 0.000 0.201 146 N C -0.107 175.173 175.510 -0.383 0.000 1.198 146 N CA 0.083 52.928 53.050 -0.342 0.000 0.838 146 N CB -0.476 37.859 38.487 -0.253 0.000 1.011 146 N HN 0.599 nan 8.380 nan 0.000 0.463 147 H N 0.177 119.105 119.070 -0.237 0.000 2.690 147 H HA 0.212 4.770 4.556 0.004 0.000 0.365 147 H C -0.007 174.981 175.328 -0.566 0.000 1.142 147 H CA 0.209 56.017 56.048 -0.401 0.000 1.417 147 H CB 0.667 30.164 29.762 -0.442 0.000 1.446 147 H HN 0.003 nan 8.280 nan 0.000 0.599 148 T N 3.598 117.836 114.554 -0.526 0.000 2.779 148 T HA 0.420 4.772 4.350 0.004 0.000 0.280 148 T C -0.759 173.547 174.700 -0.657 0.000 0.987 148 T CA -0.565 61.247 62.100 -0.480 0.000 0.966 148 T CB 0.108 68.794 68.868 -0.303 0.000 0.933 148 T HN 0.330 nan 8.240 nan 0.000 0.442 149 Y N 1.342 121.540 120.300 -0.170 0.000 2.386 149 Y HA 0.471 5.024 4.550 0.004 0.000 0.334 149 Y C 0.314 176.027 175.900 -0.312 0.000 1.002 149 Y CA -1.610 56.378 58.100 -0.186 0.000 1.068 149 Y CB 0.885 39.264 38.460 -0.136 0.000 1.203 149 Y HN 0.566 nan 8.280 nan 0.000 0.443 150 V N 1.028 120.815 119.914 -0.212 0.000 3.139 150 V HA 0.174 4.297 4.120 0.004 0.000 0.307 150 V C -2.111 173.930 176.094 -0.089 0.000 1.095 150 V CA -1.234 60.886 62.300 -0.300 0.000 1.160 150 V CB 0.804 32.435 31.823 -0.320 0.000 1.003 150 V HN 0.587 nan 8.190 nan 0.000 0.489 151 P HA -0.134 nan 4.420 nan 0.000 0.216 151 P C 1.890 179.176 177.300 -0.024 0.000 1.150 151 P CA 2.177 65.281 63.100 0.006 0.000 0.843 151 P CB -0.081 31.656 31.700 0.061 0.000 0.787 152 S N -1.453 114.236 115.700 -0.018 0.000 2.555 152 S HA -0.055 4.417 4.470 0.004 0.000 0.230 152 S C 1.450 176.016 174.600 -0.056 0.000 0.978 152 S CA 0.796 58.978 58.200 -0.029 0.000 0.934 152 S CB -0.721 62.471 63.200 -0.013 0.000 0.766 152 S HN 0.110 nan 8.310 nan 0.000 0.533 153 E N 1.380 121.542 120.200 -0.062 0.000 2.498 153 E HA 0.135 4.487 4.350 0.004 0.000 0.203 153 E C -0.240 176.207 176.600 -0.254 0.000 1.013 153 E CA 0.079 56.435 56.400 -0.073 0.000 0.927 153 E CB 0.301 30.025 29.700 0.039 0.000 1.012 153 E HN 0.450 nan 8.360 nan 0.000 0.482 154 T N 4.180 118.569 114.554 -0.276 0.000 2.867 154 T HA 0.102 4.455 4.350 0.004 0.000 0.297 154 T C -2.359 172.090 174.700 -0.418 0.000 0.989 154 T CA -0.863 60.955 62.100 -0.470 0.000 1.159 154 T CB 0.438 69.169 68.868 -0.229 0.000 0.928 154 T HN -0.064 nan 8.240 nan 0.000 0.538 155 P HA 0.138 nan 4.420 nan 0.000 0.265 155 P C 0.661 177.871 177.300 -0.150 0.000 1.193 155 P CA -0.163 62.767 63.100 -0.284 0.000 0.765 155 P CB 0.376 31.936 31.700 -0.233 0.000 0.823 156 A N 6.214 128.974 122.820 -0.100 0.000 1.927 156 A HA -0.157 4.165 4.320 0.004 0.000 0.220 156 A C -0.470 177.088 177.584 -0.044 0.000 1.185 156 A CA 1.889 53.886 52.037 -0.066 0.000 0.639 156 A CB -2.369 16.601 19.000 -0.050 0.000 0.820 156 A HN 0.497 nan 8.150 nan 0.000 0.451 157 P HA 0.016 nan 4.420 nan 0.000 0.237 157 P C 0.806 178.148 177.300 0.070 0.000 1.178 157 P CA 0.655 63.769 63.100 0.024 0.000 0.766 157 P CB 0.030 31.775 31.700 0.075 0.000 0.876 158 L N -2.515 118.758 121.223 0.084 0.000 2.616 158 L HA 0.075 4.418 4.340 0.004 0.000 0.229 158 L C 1.924 178.854 176.870 0.099 0.000 1.110 158 L CA 0.054 55.023 54.840 0.215 0.000 0.884 158 L CB -0.260 41.940 42.059 0.235 0.000 1.115 158 L HN -0.191 nan 8.230 nan 0.000 0.481 159 V N 0.559 120.462 119.914 -0.019 0.000 2.295 159 V HA -0.304 3.819 4.120 0.004 0.000 0.246 159 V C 2.447 178.523 176.094 -0.031 0.000 1.049 159 V CA 2.208 64.485 62.300 -0.039 0.000 1.024 159 V CB -0.227 31.563 31.823 -0.056 0.000 0.648 159 V HN 0.493 nan 8.190 nan 0.000 0.447 160 E N -1.073 119.073 120.200 -0.090 0.000 2.106 160 E HA -0.205 4.147 4.350 0.004 0.000 0.192 160 E C 2.208 178.798 176.600 -0.018 0.000 0.984 160 E CA 1.210 57.552 56.400 -0.097 0.000 0.806 160 E CB -0.138 29.456 29.700 -0.177 0.000 0.750 160 E HN 0.687 nan 8.360 nan 0.000 0.458 161 Y N 0.720 121.077 120.300 0.095 0.000 2.181 161 Y HA -0.180 4.372 4.550 0.004 0.000 0.288 161 Y C 2.465 178.488 175.900 0.204 0.000 1.146 161 Y CA 1.497 59.684 58.100 0.146 0.000 1.164 161 Y CB -0.690 37.872 38.460 0.170 0.000 0.982 161 Y HN 0.036 nan 8.280 nan 0.000 0.515 162 R N 0.442 121.120 120.500 0.296 0.000 2.083 162 R HA -0.238 4.104 4.340 0.004 0.000 0.237 162 R C 2.158 178.488 176.300 0.049 0.000 1.137 162 R CA 2.020 58.163 56.100 0.072 0.000 0.951 162 R CB -0.210 30.032 30.300 -0.096 0.000 0.851 162 R HN 0.233 nan 8.270 nan 0.000 0.434 163 E N 0.599 120.825 120.200 0.042 0.000 2.072 163 E HA -0.157 4.195 4.350 0.004 0.000 0.191 163 E C 1.740 178.365 176.600 0.041 0.000 0.985 163 E CA 1.440 57.853 56.400 0.023 0.000 0.801 163 E CB -0.019 29.685 29.700 0.006 0.000 0.750 163 E HN 0.310 nan 8.360 nan 0.000 0.452 164 E N 0.295 120.540 120.200 0.074 0.000 2.110 164 E HA -0.207 4.145 4.350 0.004 0.000 0.193 164 E C 1.935 178.581 176.600 0.078 0.000 0.988 164 E CA 1.297 57.745 56.400 0.079 0.000 0.804 164 E CB -0.130 29.637 29.700 0.112 0.000 0.745 164 E HN 0.324 nan 8.360 nan 0.000 0.458 165 E N 0.988 121.250 120.200 0.103 0.000 2.072 165 E HA -0.097 4.256 4.350 0.004 0.000 0.191 165 E C 2.171 178.795 176.600 0.040 0.000 0.985 165 E CA 0.658 57.103 56.400 0.076 0.000 0.801 165 E CB -0.266 29.514 29.700 0.134 0.000 0.750 165 E HN 0.178 nan 8.360 nan 0.000 0.452 166 L N 0.387 121.622 121.223 0.021 0.000 2.017 166 L HA -0.167 4.175 4.340 0.004 0.000 0.208 166 L C 2.686 179.548 176.870 -0.014 0.000 1.073 166 L CA 1.686 56.518 54.840 -0.013 0.000 0.745 166 L CB -0.490 41.547 42.059 -0.037 0.000 0.894 166 L HN 0.146 nan 8.230 nan 0.000 0.432 167 K N -0.316 120.085 120.400 0.002 0.000 2.063 167 K HA -0.240 4.082 4.320 0.004 0.000 0.208 167 K C 2.406 179.019 176.600 0.022 0.000 1.048 167 K CA 1.771 58.064 56.287 0.010 0.000 0.928 167 K CB -0.123 32.389 32.500 0.020 0.000 0.713 167 K HN 0.132 nan 8.250 nan 0.000 0.442 168 S N 0.531 116.250 115.700 0.031 0.000 2.368 168 S HA -0.105 4.368 4.470 0.004 0.000 0.225 168 S C 1.887 176.522 174.600 0.058 0.000 1.030 168 S CA 1.172 59.395 58.200 0.038 0.000 0.999 168 S CB -0.233 62.984 63.200 0.029 0.000 0.844 168 S HN 0.364 nan 8.310 nan 0.000 0.459 169 L N 0.665 121.931 121.223 0.071 0.000 2.191 169 L HA 0.005 4.347 4.340 0.004 0.000 0.212 169 L C 2.853 179.802 176.870 0.132 0.000 1.103 169 L CA 1.054 55.977 54.840 0.138 0.000 0.769 169 L CB -0.331 41.806 42.059 0.130 0.000 0.908 169 L HN 0.258 nan 8.230 nan 0.000 0.438 170 R N -0.270 120.262 120.500 0.054 0.000 2.119 170 R HA 0.092 4.435 4.340 0.004 0.000 0.222 170 R C 1.236 177.557 176.300 0.036 0.000 1.088 170 R CA 0.531 56.651 56.100 0.032 0.000 0.984 170 R CB -0.179 30.113 30.300 -0.013 0.000 0.884 170 R HN 0.435 nan 8.270 nan 0.000 0.447 171 G N 1.481 110.300 108.800 0.032 0.000 2.601 171 G HA2 -0.356 3.606 3.960 0.004 0.000 0.252 171 G HA3 -0.356 3.606 3.960 0.004 0.000 0.252 171 G C -0.069 174.838 174.900 0.013 0.000 1.294 171 G CA 0.269 45.378 45.100 0.015 0.000 0.912 171 G HN 0.521 nan 8.290 nan 0.000 0.574 172 N N -0.246 118.454 118.700 0.000 0.000 2.160 172 N HA 0.478 5.221 4.740 0.004 0.000 0.226 172 N C 1.508 177.018 175.510 0.000 0.000 1.256 172 N CA 1.238 54.291 53.050 0.005 0.000 0.890 172 N CB 0.681 39.168 38.487 0.001 0.000 1.116 172 N HN 2.454 nan 8.380 nan 0.000 0.517 173 G N -0.343 108.452 108.800 -0.007 0.000 2.159 173 G HA2 -0.266 3.697 3.960 0.004 0.000 0.256 173 G HA3 -0.266 3.697 3.960 0.004 0.000 0.256 173 G C 0.066 174.948 174.900 -0.030 0.000 0.977 173 G CA 0.749 45.844 45.100 -0.009 0.000 0.652 173 G HN 0.986 nan 8.290 nan 0.000 0.531 174 T N -2.715 111.813 114.554 -0.044 0.000 2.901 174 T HA 0.923 5.275 4.350 0.004 0.000 0.293 174 T C 0.391 175.040 174.700 -0.084 0.000 1.084 174 T CA 0.365 62.431 62.100 -0.057 0.000 1.008 174 T CB 2.353 71.195 68.868 -0.043 0.000 1.170 174 T HN 2.370 nan 8.240 nan 0.000 0.509 175 G N 0.454 109.196 108.800 -0.096 0.000 2.675 175 G HA2 0.033 3.995 3.960 0.004 0.000 0.686 175 G HA3 0.033 3.995 3.960 0.004 0.000 0.686 175 G C -0.747 174.051 174.900 -0.170 0.000 1.215 175 G CA -0.546 44.482 45.100 -0.120 0.000 0.777 175 G HN 1.049 nan 8.290 nan 0.000 0.638 176 E N 1.035 121.128 120.200 -0.179 0.000 2.257 176 E HA 0.244 4.597 4.350 0.004 0.000 0.278 176 E C 0.662 177.066 176.600 -0.326 0.000 1.049 176 E CA -0.666 55.598 56.400 -0.227 0.000 0.876 176 E CB 0.343 29.935 29.700 -0.180 0.000 1.035 176 E HN 0.388 nan 8.360 nan 0.000 0.419 177 R N 3.728 123.939 120.500 -0.482 0.000 2.491 177 R HA 0.197 4.539 4.340 0.004 0.000 0.283 177 R C 0.033 175.929 176.300 -0.673 0.000 1.072 177 R CA -0.099 55.517 56.100 -0.807 0.000 1.048 177 R CB 0.586 29.888 30.300 -1.662 0.000 0.983 177 R HN 0.405 nan 8.270 nan 0.000 0.450 178 K N 1.714 121.725 120.400 -0.650 0.000 2.238 178 K HA 0.123 4.445 4.320 0.004 0.000 0.239 178 K C 0.967 177.257 176.600 -0.517 0.000 0.987 178 K CA -0.701 55.237 56.287 -0.582 0.000 0.857 178 K CB 1.374 33.376 32.500 -0.832 0.000 1.154 178 K HN 0.558 nan 8.250 nan 0.000 0.439 179 E N 0.813 120.748 120.200 -0.442 0.000 2.130 179 E HA -0.231 4.121 4.350 0.004 0.000 0.196 179 E C 1.020 177.425 176.600 -0.325 0.000 0.998 179 E CA 1.845 58.106 56.400 -0.231 0.000 0.806 179 E CB -0.033 29.588 29.700 -0.132 0.000 0.738 179 E HN 0.586 nan 8.360 nan 0.000 0.459 180 Y N -0.157 119.904 120.300 -0.398 0.000 2.490 180 Y HA 0.293 4.845 4.550 0.004 0.000 0.281 180 Y C 0.083 175.866 175.900 -0.195 0.000 1.174 180 Y CA -0.591 57.106 58.100 -0.672 0.000 1.295 180 Y CB -0.293 37.388 38.460 -1.299 0.000 1.062 180 Y HN -0.240 nan 8.280 nan 0.000 0.522 181 D N 2.039 122.311 120.400 -0.213 0.000 2.399 181 D HA 0.149 4.792 4.640 0.004 0.000 0.241 181 D C 0.017 176.406 176.300 0.148 0.000 1.133 181 D CA 0.094 54.100 54.000 0.010 0.000 0.890 181 D CB 0.722 41.428 40.800 -0.157 0.000 1.201 181 D HN 0.340 nan 8.370 nan 0.000 0.432 182 R N 1.658 122.243 120.500 0.142 0.000 2.989 182 R HA 0.373 4.716 4.340 0.004 0.000 0.340 182 R C -0.503 175.872 176.300 0.124 0.000 1.205 182 R CA -0.277 55.895 56.100 0.119 0.000 1.235 182 R CB 0.280 30.688 30.300 0.182 0.000 1.394 182 R HN 0.298 nan 8.270 nan 0.000 0.598 183 I N 1.243 121.851 120.570 0.063 0.000 2.355 183 I HA 0.281 4.454 4.170 0.004 0.000 0.288 183 I C -0.758 175.347 176.117 -0.021 0.000 0.999 183 I CA -0.906 60.435 61.300 0.069 0.000 1.163 183 I CB 1.067 39.071 38.000 0.006 0.000 1.316 183 I HN 0.113 nan 8.210 nan 0.000 0.454 184 Y N 4.804 125.105 120.300 0.002 0.000 2.335 184 Y HA 0.528 5.081 4.550 0.004 0.000 0.339 184 Y C 0.050 175.859 175.900 -0.152 0.000 0.987 184 Y CA -0.295 57.764 58.100 -0.069 0.000 1.140 184 Y CB 0.944 39.372 38.460 -0.055 0.000 1.173 184 Y HN 0.469 nan 8.280 nan 0.000 0.486 185 D N 0.878 121.204 120.400 -0.125 0.000 2.665 185 D HA 0.300 4.943 4.640 0.004 0.000 0.287 185 D C -1.715 174.388 176.300 -0.329 0.000 1.266 185 D CA -0.831 53.024 54.000 -0.241 0.000 0.830 185 D CB 1.311 42.072 40.800 -0.064 0.000 1.356 185 D HN 0.277 nan 8.370 nan 0.000 0.437 186 Y N 0.338 120.634 120.300 -0.007 0.000 2.457 186 Y HA 0.576 5.128 4.550 0.004 0.000 0.333 186 Y C 0.398 176.264 175.900 -0.057 0.000 1.119 186 Y CA -0.459 57.615 58.100 -0.044 0.000 1.143 186 Y CB 1.569 39.996 38.460 -0.056 0.000 1.230 186 Y HN 0.118 nan 8.280 nan 0.000 0.469 187 D N -0.257 120.188 120.400 0.076 0.000 2.615 187 D HA 0.404 5.046 4.640 0.004 0.000 0.267 187 D C -1.211 175.088 176.300 -0.001 0.000 1.236 187 D CA -0.470 53.537 54.000 0.012 0.000 0.839 187 D CB 2.321 43.092 40.800 -0.048 0.000 1.380 187 D HN 0.358 nan 8.370 nan 0.000 0.433 188 V N -0.244 119.677 119.914 0.012 0.000 3.214 188 V HA 0.408 4.530 4.120 0.004 0.000 0.306 188 V C -0.034 176.084 176.094 0.040 0.000 1.078 188 V CA -0.183 62.161 62.300 0.074 0.000 1.077 188 V CB 0.396 32.267 31.823 0.080 0.000 1.121 188 V HN 0.471 nan 8.190 nan 0.000 0.468 189 Y N 2.936 123.242 120.300 0.010 0.000 2.636 189 Y HA 0.293 4.846 4.550 0.004 0.000 0.334 189 Y C 1.207 177.060 175.900 -0.078 0.000 1.286 189 Y CA -0.432 57.655 58.100 -0.021 0.000 1.688 189 Y CB -0.531 37.904 38.460 -0.041 0.000 1.662 189 Y HN 0.856 nan 8.280 nan 0.000 0.465 190 N N -0.423 118.288 118.700 0.018 0.000 2.204 190 N HA -0.027 4.715 4.740 0.004 0.000 0.219 190 N C 0.018 175.504 175.510 -0.040 0.000 1.151 190 N CA 0.087 53.124 53.050 -0.022 0.000 0.867 190 N CB 0.067 38.536 38.487 -0.030 0.000 1.043 190 N HN 0.466 nan 8.380 nan 0.000 0.516 191 D N -0.245 120.137 120.400 -0.029 0.000 2.431 191 D HA 0.094 4.737 4.640 0.004 0.000 0.213 191 D C 1.206 177.535 176.300 0.050 0.000 1.130 191 D CA -0.264 53.714 54.000 -0.035 0.000 0.834 191 D CB -0.160 40.566 40.800 -0.123 0.000 0.985 191 D HN 0.197 nan 8.370 nan 0.000 0.504 192 L N 0.227 121.469 121.223 0.031 0.000 2.202 192 L HA 0.264 4.607 4.340 0.004 0.000 0.205 192 L C 1.666 178.523 176.870 -0.020 0.000 1.083 192 L CA 0.531 55.381 54.840 0.015 0.000 0.790 192 L CB -0.514 41.529 42.059 -0.026 0.000 0.942 192 L HN 0.037 nan 8.230 nan 0.000 0.452 193 G N -0.055 108.721 108.800 -0.040 0.000 2.636 193 G HA2 0.021 3.983 3.960 0.004 0.000 0.246 193 G HA3 0.021 3.983 3.960 0.004 0.000 0.246 193 G C -0.266 174.618 174.900 -0.028 0.000 1.216 193 G CA -0.073 44.999 45.100 -0.048 0.000 0.854 193 G HN 0.164 nan 8.290 nan 0.000 0.572 194 N N 0.616 119.297 118.700 -0.031 0.000 2.733 194 N HA 0.267 5.009 4.740 0.004 0.000 0.271 194 N C -1.561 173.933 175.510 -0.026 0.000 1.720 194 N CA -1.734 51.303 53.050 -0.022 0.000 0.803 194 N CB 1.647 40.124 38.487 -0.016 0.000 1.208 194 N HN 0.154 nan 8.380 nan 0.000 0.498 195 P HA -0.002 nan 4.420 nan 0.000 0.223 195 P C 0.241 177.527 177.300 -0.022 0.000 1.151 195 P CA 0.839 63.922 63.100 -0.027 0.000 0.787 195 P CB 0.654 32.337 31.700 -0.027 0.000 0.788 196 D N -0.006 120.382 120.400 -0.021 0.000 2.269 196 D HA -0.089 4.554 4.640 0.004 0.000 0.208 196 D C 1.991 178.281 176.300 -0.017 0.000 0.963 196 D CA 0.927 54.916 54.000 -0.019 0.000 0.864 196 D CB -0.236 40.553 40.800 -0.019 0.000 0.936 196 D HN 0.273 nan 8.370 nan 0.000 0.505 197 K N -0.413 119.977 120.400 -0.017 0.000 2.098 197 K HA 0.001 4.323 4.320 0.004 0.000 0.203 197 K C 0.201 176.790 176.600 -0.018 0.000 1.051 197 K CA 0.516 56.793 56.287 -0.017 0.000 0.957 197 K CB 0.382 32.872 32.500 -0.017 0.000 0.738 197 K HN 0.001 nan 8.250 nan 0.000 0.447 198 S N -0.782 114.905 115.700 -0.021 0.000 2.556 198 S HA 0.024 4.497 4.470 0.004 0.000 0.280 198 S C 0.114 174.699 174.600 -0.024 0.000 1.141 198 S CA -0.548 57.639 58.200 -0.021 0.000 0.883 198 S CB 1.430 64.616 63.200 -0.023 0.000 1.103 198 S HN 0.410 nan 8.310 nan 0.000 0.453 199 E N 3.103 123.290 120.200 -0.021 0.000 2.219 199 E HA -0.179 4.173 4.350 0.004 0.000 0.198 199 E C 1.112 177.696 176.600 -0.028 0.000 0.998 199 E CA 1.285 57.672 56.400 -0.021 0.000 0.818 199 E CB -0.228 29.463 29.700 -0.014 0.000 0.741 199 E HN 0.641 nan 8.360 nan 0.000 0.477 200 K N 0.324 120.706 120.400 -0.031 0.000 2.283 200 K HA -0.017 4.306 4.320 0.004 0.000 0.202 200 K C 1.698 178.264 176.600 -0.057 0.000 1.048 200 K CA 0.884 57.147 56.287 -0.042 0.000 0.948 200 K CB 0.018 32.494 32.500 -0.039 0.000 0.742 200 K HN 0.294 nan 8.250 nan 0.000 0.458 201 L N 0.636 121.828 121.223 -0.051 0.000 2.628 201 L HA 0.186 4.529 4.340 0.004 0.000 0.229 201 L C 0.609 177.443 176.870 -0.060 0.000 1.137 201 L CA -0.609 54.196 54.840 -0.059 0.000 0.909 201 L CB 0.164 42.195 42.059 -0.047 0.000 1.137 201 L HN -0.030 nan 8.230 nan 0.000 0.470 202 A N 1.076 123.864 122.820 -0.054 0.000 2.462 202 A HA 0.507 4.829 4.320 0.004 0.000 0.243 202 A C 0.085 177.625 177.584 -0.074 0.000 1.076 202 A CA 0.087 52.092 52.037 -0.053 0.000 0.773 202 A CB 0.232 19.209 19.000 -0.038 0.000 1.010 202 A HN 0.194 nan 8.150 nan 0.000 0.493 203 R N 1.690 122.139 120.500 -0.086 0.000 2.771 203 R HA 0.529 4.872 4.340 0.004 0.000 0.274 203 R C -2.881 173.330 176.300 -0.148 0.000 0.987 203 R CA -1.877 54.148 56.100 -0.124 0.000 0.908 203 R CB 1.051 31.267 30.300 -0.140 0.000 1.213 203 R HN 0.671 nan 8.270 nan 0.000 0.468 204 P HA 0.101 nan 4.420 nan 0.000 0.268 204 P C -0.127 176.974 177.300 -0.332 0.000 1.205 204 P CA -0.339 62.560 63.100 -0.334 0.000 0.771 204 P CB 0.592 31.832 31.700 -0.768 0.000 0.858 205 V N 4.001 123.793 119.914 -0.203 0.000 2.585 205 V HA 0.008 4.130 4.120 0.004 0.000 0.296 205 V C 0.797 176.788 176.094 -0.172 0.000 1.035 205 V CA 0.097 62.321 62.300 -0.126 0.000 1.084 205 V CB -0.027 31.781 31.823 -0.025 0.000 0.953 205 V HN 0.341 nan 8.190 nan 0.000 0.483 206 L N 5.418 126.544 121.223 -0.162 0.000 2.265 206 L HA 0.814 5.157 4.340 0.004 0.000 0.289 206 L C 0.551 177.453 176.870 0.054 0.000 1.033 206 L CA -0.068 54.655 54.840 -0.195 0.000 0.814 206 L CB 1.109 42.778 42.059 -0.650 0.000 1.203 206 L HN 0.939 nan 8.230 nan 0.000 0.423 207 G N 1.304 110.205 108.800 0.168 0.000 2.640 207 G HA2 0.315 4.277 3.960 0.004 0.000 0.686 207 G HA3 0.315 4.277 3.960 0.004 0.000 0.686 207 G C 0.252 175.246 174.900 0.157 0.000 1.229 207 G CA -0.304 44.919 45.100 0.205 0.000 0.796 207 G HN 1.077 nan 8.290 nan 0.000 0.654 208 G N -1.293 107.590 108.800 0.139 0.000 2.143 208 G HA2 0.279 4.242 3.960 0.004 0.000 0.249 208 G HA3 0.279 4.242 3.960 0.004 0.000 0.249 208 G C 0.717 175.678 174.900 0.101 0.000 0.981 208 G CA 1.480 46.637 45.100 0.096 0.000 0.665 208 G HN 2.803 nan 8.290 nan 0.000 0.528 209 S N -1.545 114.236 115.700 0.134 0.000 2.588 209 S HA 0.760 5.233 4.470 0.004 0.000 0.275 209 S C 1.239 175.899 174.600 0.101 0.000 1.130 209 S CA 0.685 58.951 58.200 0.110 0.000 0.855 209 S CB 1.517 64.797 63.200 0.133 0.000 1.116 209 S HN 1.390 nan 8.310 nan 0.000 0.472 210 S N 1.048 116.779 115.700 0.052 0.000 2.399 210 S HA -0.114 4.358 4.470 0.004 0.000 0.231 210 S C 1.538 176.127 174.600 -0.018 0.000 1.022 210 S CA 1.692 59.911 58.200 0.031 0.000 0.983 210 S CB -1.324 61.883 63.200 0.011 0.000 0.803 210 S HN 0.792 nan 8.310 nan 0.000 0.480 211 T N 1.035 115.529 114.554 -0.100 0.000 2.770 211 T HA 0.157 4.509 4.350 0.004 0.000 0.263 211 T C -0.089 174.330 174.700 -0.467 0.000 1.039 211 T CA 0.866 62.752 62.100 -0.357 0.000 1.142 211 T CB -0.316 68.242 68.868 -0.516 0.000 0.868 211 T HN 0.461 nan 8.240 nan 0.000 0.435 212 F N 2.520 122.527 119.950 0.095 0.000 2.550 212 F HA 0.367 4.897 4.527 0.004 0.000 0.348 212 F C -2.528 173.366 175.800 0.156 0.000 1.219 212 F CA -3.413 54.651 58.000 0.107 0.000 1.203 212 F CB 0.949 39.977 39.000 0.047 0.000 1.436 212 F HN -0.089 nan 8.300 nan 0.000 0.541 213 P HA 0.185 nan 4.420 nan 0.000 0.274 213 P C -1.162 176.457 177.300 0.532 0.000 1.231 213 P CA -0.004 63.349 63.100 0.421 0.000 0.790 213 P CB 1.722 33.679 31.700 0.428 0.000 0.951 214 Y N 0.837 121.204 120.300 0.111 0.000 2.573 214 Y HA 0.292 4.845 4.550 0.004 0.000 0.328 214 Y C -2.582 173.022 175.900 -0.493 0.000 1.170 214 Y CA -2.062 55.787 58.100 -0.417 0.000 1.078 214 Y CB 1.493 39.817 38.460 -0.226 0.000 1.341 214 Y HN 0.268 nan 8.280 nan 0.000 0.459 215 P HA 0.149 nan 4.420 nan 0.000 0.267 215 P C -0.593 176.587 177.300 -0.199 0.000 1.200 215 P CA -0.056 62.621 63.100 -0.706 0.000 0.772 215 P CB 0.542 31.706 31.700 -0.893 0.000 0.855 216 R N 2.150 122.543 120.500 -0.178 0.000 2.637 216 R HA 0.383 4.725 4.340 0.004 0.000 0.269 216 R C 0.829 177.154 176.300 0.042 0.000 1.089 216 R CA -0.195 55.915 56.100 0.015 0.000 1.177 216 R CB 0.217 30.530 30.300 0.022 0.000 1.091 216 R HN 0.634 nan 8.270 nan 0.000 0.540 217 R N -1.243 119.239 120.500 -0.029 0.000 2.930 217 R HA 0.588 4.931 4.340 0.004 0.000 0.257 217 R C -0.125 176.113 176.300 -0.104 0.000 1.107 217 R CA -0.787 55.229 56.100 -0.141 0.000 0.999 217 R CB -0.177 29.819 30.300 -0.507 0.000 1.209 217 R HN 0.586 nan 8.270 nan 0.000 0.486 218 G N 0.591 109.324 108.800 -0.111 0.000 2.378 218 G HA2 0.209 4.171 3.960 0.004 0.000 0.255 218 G HA3 0.209 4.171 3.960 0.004 0.000 0.255 218 G C -0.669 174.183 174.900 -0.081 0.000 1.270 218 G CA -0.603 44.436 45.100 -0.102 0.000 0.876 218 G HN 0.561 nan 8.290 nan 0.000 0.521 219 R N 1.027 121.488 120.500 -0.066 0.000 2.489 219 R HA 0.183 4.525 4.340 0.004 0.000 0.287 219 R C 1.396 177.674 176.300 -0.038 0.000 1.053 219 R CA 0.721 56.783 56.100 -0.063 0.000 1.036 219 R CB 0.459 30.721 30.300 -0.064 0.000 0.966 219 R HN 0.634 nan 8.270 nan 0.000 0.432 220 T N 0.171 114.666 114.554 -0.099 0.000 2.999 220 T HA 0.184 4.537 4.350 0.004 0.000 0.247 220 T C 1.237 175.795 174.700 -0.235 0.000 1.012 220 T CA 0.368 62.383 62.100 -0.141 0.000 1.048 220 T CB 0.388 69.158 68.868 -0.162 0.000 1.020 220 T HN 0.743 nan 8.240 nan 0.000 0.478 221 G N 2.362 111.044 108.800 -0.196 0.000 2.176 221 G HA2 -0.306 3.656 3.960 0.004 0.000 0.252 221 G HA3 -0.306 3.656 3.960 0.004 0.000 0.252 221 G C 0.823 175.616 174.900 -0.178 0.000 1.024 221 G CA 0.385 45.377 45.100 -0.181 0.000 0.755 221 G HN 0.568 nan 8.290 nan 0.000 0.507 222 R N 0.126 120.513 120.500 -0.188 0.000 2.235 222 R HA 0.343 4.685 4.340 0.004 0.000 0.213 222 R C 1.725 177.948 176.300 -0.129 0.000 1.059 222 R CA 0.865 56.864 56.100 -0.168 0.000 0.997 222 R CB -0.061 30.122 30.300 -0.194 0.000 0.884 222 R HN 1.641 nan 8.270 nan 0.000 0.462 223 G N 1.158 109.887 108.800 -0.118 0.000 2.710 223 G HA2 -0.175 3.788 3.960 0.004 0.000 0.668 223 G HA3 -0.175 3.788 3.960 0.004 0.000 0.668 223 G C -2.850 172.001 174.900 -0.081 0.000 1.320 223 G CA -0.989 44.057 45.100 -0.090 0.000 0.860 223 G HN -0.011 nan 8.290 nan 0.000 0.538 224 P HA 0.378 nan 4.420 nan 0.000 0.277 224 P C 0.882 178.152 177.300 -0.050 0.000 1.240 224 P CA 0.479 63.546 63.100 -0.054 0.000 0.798 224 P CB 0.746 32.421 31.700 -0.042 0.000 0.979 225 T N -1.778 112.749 114.554 -0.045 0.000 2.734 225 T HA 0.062 4.415 4.350 0.004 0.000 0.314 225 T C 1.528 176.209 174.700 -0.031 0.000 1.057 225 T CA -0.035 62.042 62.100 -0.038 0.000 1.047 225 T CB -0.224 68.624 68.868 -0.034 0.000 0.991 225 T HN 0.296 nan 8.240 nan 0.000 0.540 226 V N -0.966 118.932 119.914 -0.027 0.000 2.591 226 V HA -0.000 4.122 4.120 0.004 0.000 0.249 226 V C 2.521 178.604 176.094 -0.019 0.000 1.053 226 V CA 1.607 63.894 62.300 -0.023 0.000 1.068 226 V CB -1.863 29.947 31.823 -0.020 0.000 0.689 226 V HN 1.107 nan 8.190 nan 0.000 0.462 227 T N -2.874 111.668 114.554 -0.019 0.000 3.051 227 T HA 0.106 4.459 4.350 0.004 0.000 0.255 227 T C 0.481 175.171 174.700 -0.016 0.000 1.085 227 T CA 0.860 62.950 62.100 -0.016 0.000 1.109 227 T CB -0.033 68.825 68.868 -0.016 0.000 0.921 227 T HN 0.552 nan 8.240 nan 0.000 0.488 228 D N 1.479 121.867 120.400 -0.020 0.000 2.736 228 D HA 0.335 4.978 4.640 0.004 0.000 0.243 228 D C -2.254 174.033 176.300 -0.022 0.000 1.304 228 D CA -2.413 51.576 54.000 -0.019 0.000 0.934 228 D CB 2.333 43.121 40.800 -0.020 0.000 1.382 228 D HN -0.135 nan 8.370 nan 0.000 0.571 229 P HA -0.013 nan 4.420 nan 0.000 0.226 229 P C 0.218 177.505 177.300 -0.023 0.000 1.153 229 P CA 0.669 63.756 63.100 -0.021 0.000 0.777 229 P CB 0.324 32.015 31.700 -0.016 0.000 0.794 230 N N -1.176 117.513 118.700 -0.019 0.000 2.412 230 N HA 0.027 4.769 4.740 0.004 0.000 0.184 230 N C -0.030 175.463 175.510 -0.028 0.000 1.101 230 N CA 0.329 53.368 53.050 -0.018 0.000 0.881 230 N CB 0.074 38.557 38.487 -0.007 0.000 0.969 230 N HN 0.034 nan 8.380 nan 0.000 0.459 231 T N 0.318 114.851 114.554 -0.035 0.000 2.824 231 T HA 0.155 4.507 4.350 0.004 0.000 0.280 231 T C -0.404 174.263 174.700 -0.056 0.000 0.995 231 T CA -0.614 61.460 62.100 -0.044 0.000 1.009 231 T CB 2.257 71.101 68.868 -0.041 0.000 0.955 231 T HN 0.035 nan 8.240 nan 0.000 0.452 232 E N 2.673 122.829 120.200 -0.073 0.000 2.316 232 E HA 0.171 4.524 4.350 0.004 0.000 0.275 232 E C 0.276 176.816 176.600 -0.100 0.000 1.029 232 E CA -0.753 55.586 56.400 -0.102 0.000 0.871 232 E CB 0.549 30.162 29.700 -0.146 0.000 1.022 232 E HN 0.538 nan 8.360 nan 0.000 0.418 233 K N 3.771 124.112 120.400 -0.097 0.000 2.336 233 K HA 0.010 4.333 4.320 0.004 0.000 0.262 233 K C -0.079 176.464 176.600 -0.095 0.000 0.992 233 K CA -0.427 55.811 56.287 -0.081 0.000 0.927 233 K CB 0.533 32.990 32.500 -0.071 0.000 0.956 233 K HN 0.355 nan 8.250 nan 0.000 0.495 234 Q N 0.251 120.025 119.800 -0.043 0.000 2.432 234 Q HA 0.228 4.571 4.340 0.004 0.000 0.264 234 Q C 0.175 176.170 176.000 -0.008 0.000 1.035 234 Q CA 0.493 56.300 55.803 0.007 0.000 0.908 234 Q CB 1.338 30.097 28.738 0.035 0.000 1.280 234 Q HN 0.878 nan 8.270 nan 0.000 0.455 235 G N 0.517 109.362 108.800 0.075 0.000 2.690 235 G HA2 0.268 4.230 3.960 0.004 0.000 0.293 235 G HA3 0.268 4.230 3.960 0.004 0.000 0.293 235 G C 0.091 175.102 174.900 0.185 0.000 1.399 235 G CA -0.469 44.674 45.100 0.071 0.000 0.890 235 G HN 0.405 nan 8.290 nan 0.000 0.485 236 E N -0.734 119.527 120.200 0.102 0.000 2.150 236 E HA -0.027 4.326 4.350 0.004 0.000 0.193 236 E C 0.691 177.360 176.600 0.115 0.000 0.985 236 E CA 0.940 57.392 56.400 0.086 0.000 0.814 236 E CB 0.273 29.996 29.700 0.038 0.000 0.752 236 E HN 0.166 nan 8.360 nan 0.000 0.466 237 V N 1.956 121.958 119.914 0.147 0.000 2.444 237 V HA 0.192 4.314 4.120 0.004 0.000 0.294 237 V C -0.724 175.547 176.094 0.294 0.000 1.022 237 V CA -0.674 61.724 62.300 0.164 0.000 0.850 237 V CB 1.256 33.124 31.823 0.075 0.000 0.992 237 V HN -0.070 nan 8.190 nan 0.000 0.426 238 F N 4.681 124.621 119.950 -0.017 0.000 2.404 238 F HA 0.345 4.875 4.527 0.004 0.000 0.359 238 F C 0.227 176.029 175.800 0.004 0.000 1.134 238 F CA -1.192 56.803 58.000 -0.008 0.000 1.160 238 F CB 0.202 39.187 39.000 -0.025 0.000 1.186 238 F HN 0.582 nan 8.300 nan 0.000 0.526 239 Y N 4.838 125.134 120.300 -0.008 0.000 2.702 239 Y HA 0.374 4.927 4.550 0.004 0.000 0.336 239 Y C -0.338 175.515 175.900 -0.078 0.000 1.235 239 Y CA -0.536 57.515 58.100 -0.081 0.000 1.492 239 Y CB 0.520 38.886 38.460 -0.156 0.000 1.308 239 Y HN 0.359 nan 8.280 nan 0.000 0.589 240 V N 3.837 123.245 119.914 -0.843 0.000 2.914 240 V HA 0.652 4.774 4.120 0.004 0.000 0.314 240 V C -2.826 172.364 176.094 -1.506 0.000 1.084 240 V CA -3.181 58.492 62.300 -1.045 0.000 0.963 240 V CB 1.534 33.091 31.823 -0.442 0.000 1.025 240 V HN 0.714 nan 8.190 nan 0.000 0.432 241 P HA 0.112 nan 4.420 nan 0.000 0.263 241 P C 0.461 177.537 177.300 -0.373 0.000 1.175 241 P CA 0.163 62.806 63.100 -0.762 0.000 0.761 241 P CB 0.504 31.563 31.700 -1.069 0.000 0.794 242 R N 3.433 123.859 120.500 -0.123 0.000 2.096 242 R HA -0.184 4.158 4.340 0.004 0.000 0.240 242 R C 1.032 177.420 176.300 0.147 0.000 1.139 242 R CA 2.047 58.161 56.100 0.023 0.000 0.952 242 R CB -1.080 29.318 30.300 0.163 0.000 0.854 242 R HN 0.423 nan 8.270 nan 0.000 0.436 243 D N 0.281 120.816 120.400 0.225 0.000 2.363 243 D HA -0.063 4.579 4.640 0.004 0.000 0.226 243 D C 0.973 177.401 176.300 0.213 0.000 1.020 243 D CA 0.429 54.627 54.000 0.331 0.000 0.892 243 D CB 0.098 41.124 40.800 0.377 0.000 0.900 243 D HN 0.323 nan 8.370 nan 0.000 0.531 244 E N 0.479 120.729 120.200 0.082 0.000 2.358 244 E HA -0.068 4.284 4.350 0.004 0.000 0.195 244 E C 0.595 177.213 176.600 0.030 0.000 1.010 244 E CA 0.230 56.654 56.400 0.039 0.000 0.856 244 E CB -0.180 29.479 29.700 -0.069 0.000 0.795 244 E HN 0.121 nan 8.360 nan 0.000 0.504 245 N N 1.290 120.008 118.700 0.029 0.000 2.589 245 N HA 0.085 4.827 4.740 0.004 0.000 0.232 245 N C -0.860 174.677 175.510 0.045 0.000 1.015 245 N CA -0.110 52.948 53.050 0.013 0.000 0.931 245 N CB 0.136 38.601 38.487 -0.037 0.000 1.150 245 N HN -0.076 nan 8.380 nan 0.000 0.512 246 L N 2.193 123.420 121.223 0.008 0.000 2.361 246 L HA 0.366 4.708 4.340 0.004 0.000 0.278 246 L C 1.471 178.194 176.870 -0.246 0.000 1.113 246 L CA -0.786 53.994 54.840 -0.100 0.000 0.849 246 L CB 0.465 42.435 42.059 -0.148 0.000 1.155 246 L HN 0.458 nan 8.230 nan 0.000 0.452 247 G N 2.655 111.345 108.800 -0.184 0.000 2.606 247 G HA2 0.300 4.262 3.960 0.004 0.000 0.252 247 G HA3 0.300 4.262 3.960 0.004 0.000 0.252 247 G C -0.475 174.145 174.900 -0.466 0.000 1.206 247 G CA -0.330 44.665 45.100 -0.176 0.000 0.861 247 G HN 0.660 nan 8.290 nan 0.000 0.561 248 H N 0.767 119.856 119.070 0.032 0.000 2.806 248 H HA 0.224 4.782 4.556 0.004 0.000 0.367 248 H C 0.784 176.129 175.328 0.028 0.000 1.136 248 H CA -0.636 55.426 56.048 0.023 0.000 1.178 248 H CB 2.284 32.064 29.762 0.030 0.000 1.718 248 H HN 0.272 nan 8.280 nan 0.000 0.540 249 L N 0.871 122.173 121.223 0.132 0.000 2.093 249 L HA -0.078 4.264 4.340 0.004 0.000 0.208 249 L C 0.348 177.273 176.870 0.091 0.000 1.085 249 L CA 1.538 56.432 54.840 0.091 0.000 0.755 249 L CB -0.062 42.037 42.059 0.067 0.000 0.904 249 L HN 0.235 nan 8.230 nan 0.000 0.435 250 K N -0.760 119.700 120.400 0.100 0.000 2.235 250 K HA 0.162 4.485 4.320 0.004 0.000 0.266 250 K C 1.112 177.744 176.600 0.055 0.000 0.980 250 K CA -0.011 56.314 56.287 0.064 0.000 0.849 250 K CB 1.698 34.225 32.500 0.044 0.000 1.098 250 K HN -0.088 nan 8.250 nan 0.000 0.445 251 S N 2.697 118.421 115.700 0.041 0.000 2.442 251 S HA -0.218 4.254 4.470 0.004 0.000 0.236 251 S C 1.585 176.173 174.600 -0.021 0.000 1.007 251 S CA 0.998 59.212 58.200 0.024 0.000 0.965 251 S CB -0.296 62.919 63.200 0.025 0.000 0.773 251 S HN 0.727 nan 8.310 nan 0.000 0.504 252 K N 1.096 121.483 120.400 -0.022 0.000 2.283 252 K HA -0.052 4.270 4.320 0.004 0.000 0.202 252 K C 0.585 177.138 176.600 -0.079 0.000 1.048 252 K CA 1.410 57.673 56.287 -0.040 0.000 0.948 252 K CB -0.287 32.199 32.500 -0.023 0.000 0.742 252 K HN 0.171 nan 8.250 nan 0.000 0.458 253 D N 1.446 121.774 120.400 -0.120 0.000 2.355 253 D HA 0.039 4.681 4.640 0.004 0.000 0.218 253 D C 0.430 176.365 176.300 -0.608 0.000 1.004 253 D CA 0.467 54.318 54.000 -0.248 0.000 0.880 253 D CB 0.375 41.084 40.800 -0.151 0.000 0.911 253 D HN 0.375 nan 8.370 nan 0.000 0.528 254 A N 0.862 123.409 122.820 -0.454 0.000 3.033 254 A HA 0.160 4.483 4.320 0.004 0.000 0.250 254 A C 1.671 179.167 177.584 -0.146 0.000 1.633 254 A CA -0.164 51.661 52.037 -0.354 0.000 1.290 254 A CB -1.003 17.975 19.000 -0.036 0.000 1.048 254 A HN 0.174 nan 8.150 nan 0.000 0.648 255 L N 0.235 121.372 121.223 -0.144 0.000 2.079 255 L HA -0.213 4.130 4.340 0.004 0.000 0.210 255 L C 2.803 179.677 176.870 0.005 0.000 1.081 255 L CA 1.632 56.447 54.840 -0.042 0.000 0.752 255 L CB -0.384 41.672 42.059 -0.006 0.000 0.896 255 L HN 0.756 nan 8.230 nan 0.000 0.433 256 E N 1.563 121.783 120.200 0.034 0.000 2.267 256 E HA -0.254 4.099 4.350 0.004 0.000 0.197 256 E C 1.946 178.562 176.600 0.027 0.000 0.998 256 E CA 1.751 58.185 56.400 0.056 0.000 0.830 256 E CB -0.580 29.175 29.700 0.092 0.000 0.751 256 E HN 0.799 nan 8.360 nan 0.000 0.491 257 I N -1.656 118.923 120.570 0.015 0.000 3.111 257 I HA 0.170 4.342 4.170 0.004 0.000 0.272 257 I C 2.122 178.232 176.117 -0.011 0.000 1.268 257 I CA 0.902 62.202 61.300 0.000 0.000 1.467 257 I CB -0.411 37.592 38.000 0.005 0.000 1.087 257 I HN -0.028 nan 8.210 nan 0.000 0.467 258 G N 2.018 110.813 108.800 -0.008 0.000 2.422 258 G HA2 -0.292 3.671 3.960 0.004 0.000 0.218 258 G HA3 -0.292 3.671 3.960 0.004 0.000 0.218 258 G C 1.746 176.642 174.900 -0.006 0.000 1.146 258 G CA 1.578 46.673 45.100 -0.009 0.000 0.769 258 G HN 0.555 nan 8.290 nan 0.000 0.547 259 T N -0.696 113.854 114.554 -0.006 0.000 2.788 259 T HA -0.089 4.264 4.350 0.004 0.000 0.268 259 T C 2.141 176.818 174.700 -0.038 0.000 1.044 259 T CA 1.727 63.819 62.100 -0.015 0.000 1.139 259 T CB -0.205 68.649 68.868 -0.024 0.000 0.867 259 T HN 0.386 nan 8.240 nan 0.000 0.454 260 K N 0.868 121.236 120.400 -0.053 0.000 2.057 260 K HA -0.044 4.278 4.320 0.004 0.000 0.206 260 K C 2.625 179.195 176.600 -0.050 0.000 1.050 260 K CA 1.337 57.585 56.287 -0.066 0.000 0.935 260 K CB -0.295 32.158 32.500 -0.077 0.000 0.715 260 K HN 0.347 nan 8.250 nan 0.000 0.439 261 S N 1.308 116.986 115.700 -0.038 0.000 2.359 261 S HA -0.157 4.316 4.470 0.004 0.000 0.224 261 S C 1.734 176.309 174.600 -0.042 0.000 1.035 261 S CA 1.099 59.276 58.200 -0.037 0.000 1.018 261 S CB -0.315 62.868 63.200 -0.028 0.000 0.876 261 S HN 0.215 nan 8.310 nan 0.000 0.448 262 L N 2.190 123.398 121.223 -0.025 0.000 2.012 262 L HA -0.134 4.208 4.340 0.004 0.000 0.210 262 L C 2.542 179.392 176.870 -0.033 0.000 1.073 262 L CA 2.222 57.052 54.840 -0.017 0.000 0.748 262 L CB -1.155 40.925 42.059 0.034 0.000 0.891 262 L HN 0.446 nan 8.230 nan 0.000 0.431 263 S N -1.963 113.720 115.700 -0.028 0.000 2.371 263 S HA -0.171 4.301 4.470 0.004 0.000 0.224 263 S C 1.811 176.385 174.600 -0.044 0.000 1.029 263 S CA 0.886 59.067 58.200 -0.032 0.000 0.978 263 S CB -0.490 62.685 63.200 -0.042 0.000 0.833 263 S HN 0.602 nan 8.310 nan 0.000 0.466 264 Q N 0.124 119.894 119.800 -0.050 0.000 2.302 264 Q HA 0.318 4.661 4.340 0.004 0.000 0.202 264 Q C 1.865 177.834 176.000 -0.052 0.000 0.936 264 Q CA 0.805 56.579 55.803 -0.048 0.000 0.886 264 Q CB 0.033 28.743 28.738 -0.047 0.000 0.986 264 Q HN 0.611 nan 8.270 nan 0.000 0.487 265 I N -1.355 119.176 120.570 -0.065 0.000 3.366 265 I HA -0.066 4.107 4.170 0.004 0.000 0.267 265 I C 1.930 177.971 176.117 -0.127 0.000 1.149 265 I CA 0.232 61.486 61.300 -0.078 0.000 1.436 265 I CB 0.134 38.095 38.000 -0.066 0.000 1.379 265 I HN -0.116 nan 8.210 nan 0.000 0.460 266 V N 1.071 120.883 119.914 -0.170 0.000 2.323 266 V HA -0.269 3.854 4.120 0.004 0.000 0.244 266 V C 2.473 178.316 176.094 -0.418 0.000 1.041 266 V CA 2.056 64.147 62.300 -0.349 0.000 1.025 266 V CB -0.777 30.836 31.823 -0.350 0.000 0.656 266 V HN 0.476 nan 8.190 nan 0.000 0.451 267 Q N 0.341 120.024 119.800 -0.196 0.000 2.077 267 Q HA -0.226 4.116 4.340 0.004 0.000 0.206 267 Q C -0.119 175.871 176.000 -0.017 0.000 0.989 267 Q CA 2.527 58.297 55.803 -0.055 0.000 0.853 267 Q CB -1.027 27.714 28.738 0.004 0.000 0.907 267 Q HN 0.471 nan 8.270 nan 0.000 0.418 268 P HA -0.118 nan 4.420 nan 0.000 0.218 268 P C 0.644 177.950 177.300 0.010 0.000 1.148 268 P CA 1.979 65.074 63.100 -0.009 0.000 0.822 268 P CB -0.188 31.498 31.700 -0.023 0.000 0.784 269 A N -1.252 121.541 122.820 -0.045 0.000 1.873 269 A HA -0.175 4.148 4.320 0.004 0.000 0.215 269 A C 1.909 179.570 177.584 0.128 0.000 1.186 269 A CA 1.314 53.339 52.037 -0.019 0.000 0.616 269 A CB -1.700 17.232 19.000 -0.114 0.000 0.823 269 A HN 0.016 nan 8.150 nan 0.000 0.442 270 F N 0.503 120.493 119.950 0.067 0.000 2.095 270 F HA -0.151 4.379 4.527 0.004 0.000 0.298 270 F C 2.376 178.301 175.800 0.210 0.000 1.104 270 F CA 1.353 59.438 58.000 0.142 0.000 1.232 270 F CB -1.216 37.844 39.000 0.100 0.000 0.987 270 F HN 0.358 nan 8.300 nan 0.000 0.475 271 E N -0.036 120.330 120.200 0.278 0.000 2.097 271 E HA -0.233 4.119 4.350 0.004 0.000 0.196 271 E C 2.325 179.045 176.600 0.201 0.000 1.000 271 E CA 1.894 58.397 56.400 0.172 0.000 0.804 271 E CB -0.313 29.428 29.700 0.068 0.000 0.740 271 E HN 0.441 nan 8.360 nan 0.000 0.454 272 S N 0.712 116.507 115.700 0.158 0.000 2.383 272 S HA -0.069 4.403 4.470 0.004 0.000 0.227 272 S C 2.232 176.904 174.600 0.121 0.000 1.026 272 S CA 0.810 59.078 58.200 0.113 0.000 0.981 272 S CB -0.137 63.106 63.200 0.071 0.000 0.818 272 S HN 0.290 nan 8.310 nan 0.000 0.472 273 A N 0.967 123.883 122.820 0.160 0.000 1.933 273 A HA 0.128 4.450 4.320 0.004 0.000 0.218 273 A C 1.869 179.442 177.584 -0.019 0.000 1.175 273 A CA 1.300 53.374 52.037 0.061 0.000 0.628 273 A CB -0.989 18.043 19.000 0.053 0.000 0.814 273 A HN 0.537 nan 8.150 nan 0.000 0.444 274 F N 0.584 120.537 119.950 0.005 0.000 2.128 274 F HA -0.101 4.428 4.527 0.004 0.000 0.295 274 F C 2.078 177.871 175.800 -0.012 0.000 1.100 274 F CA 1.531 59.519 58.000 -0.020 0.000 1.260 274 F CB -0.419 38.559 39.000 -0.036 0.000 1.009 274 F HN 0.174 nan 8.300 nan 0.000 0.476 275 D N 0.235 120.740 120.400 0.175 0.000 2.178 275 D HA -0.122 4.520 4.640 0.004 0.000 0.201 275 D C 2.090 178.420 176.300 0.050 0.000 0.980 275 D CA 1.194 55.249 54.000 0.091 0.000 0.842 275 D CB -0.394 40.449 40.800 0.072 0.000 0.948 275 D HN 0.262 nan 8.370 nan 0.000 0.472 276 L N -0.138 121.107 121.223 0.037 0.000 2.591 276 L HA 0.106 4.449 4.340 0.004 0.000 0.228 276 L C 0.308 177.171 176.870 -0.011 0.000 1.133 276 L CA 0.069 54.916 54.840 0.011 0.000 0.880 276 L CB -0.184 41.880 42.059 0.010 0.000 1.033 276 L HN -0.084 nan 8.230 nan 0.000 0.450 277 K N -0.653 119.732 120.400 -0.026 0.000 3.125 277 K HA -0.175 4.147 4.320 0.004 0.000 0.268 277 K C 0.882 177.434 176.600 -0.080 0.000 1.078 277 K CA 0.421 56.676 56.287 -0.054 0.000 0.775 277 K CB -1.906 30.580 32.500 -0.024 0.000 1.253 277 K HN 0.186 nan 8.250 nan 0.000 0.486 278 S N -0.591 115.041 115.700 -0.113 0.000 2.517 278 S HA 0.008 4.480 4.470 0.004 0.000 0.214 278 S C 0.613 175.115 174.600 -0.163 0.000 0.991 278 S CA 0.490 58.625 58.200 -0.108 0.000 0.906 278 S CB 0.806 63.959 63.200 -0.079 0.000 0.789 278 S HN 0.479 nan 8.310 nan 0.000 0.513 279 T N 2.231 116.618 114.554 -0.279 0.000 2.903 279 T HA 0.481 4.833 4.350 0.004 0.000 0.299 279 T C -3.098 171.399 174.700 -0.337 0.000 1.093 279 T CA -2.067 59.834 62.100 -0.332 0.000 1.002 279 T CB 1.169 69.746 68.868 -0.487 0.000 1.127 279 T HN -0.229 nan 8.240 nan 0.000 0.488 280 P HA 0.129 nan 4.420 nan 0.000 0.265 280 P C 0.844 178.027 177.300 -0.195 0.000 1.187 280 P CA -0.323 62.706 63.100 -0.118 0.000 0.766 280 P CB 0.325 32.020 31.700 -0.010 0.000 0.820 281 I N 0.380 120.911 120.570 -0.065 0.000 2.439 281 I HA -0.035 4.138 4.170 0.004 0.000 0.251 281 I C 1.078 177.187 176.117 -0.014 0.000 1.139 281 I CA 1.549 62.893 61.300 0.073 0.000 1.438 281 I CB -0.862 37.198 38.000 0.100 0.000 1.085 281 I HN 0.380 nan 8.210 nan 0.000 0.427 282 E N 0.162 120.247 120.200 -0.192 0.000 2.244 282 E HA 0.346 4.699 4.350 0.004 0.000 0.266 282 E C -0.977 175.282 176.600 -0.569 0.000 0.914 282 E CA -0.924 55.261 56.400 -0.358 0.000 0.794 282 E CB 1.914 31.456 29.700 -0.263 0.000 1.210 282 E HN -0.148 nan 8.360 nan 0.000 0.414 283 F N 1.604 121.367 119.950 -0.311 0.000 2.529 283 F HA 0.065 4.595 4.527 0.004 0.000 0.365 283 F C 1.804 177.390 175.800 -0.358 0.000 1.102 283 F CA 0.314 58.149 58.000 -0.275 0.000 1.271 283 F CB 0.353 39.283 39.000 -0.117 0.000 1.120 283 F HN 0.400 nan 8.300 nan 0.000 0.579 284 H N -0.050 119.141 119.070 0.202 0.000 2.893 284 H HA 0.243 4.801 4.556 0.004 0.000 0.270 284 H C 0.133 175.492 175.328 0.052 0.000 1.095 284 H CA 0.414 56.521 56.048 0.099 0.000 1.186 284 H CB 0.612 30.406 29.762 0.054 0.000 1.562 284 H HN 0.504 nan 8.280 nan 0.000 0.536 285 S N -0.978 114.814 115.700 0.153 0.000 2.588 285 S HA 0.211 4.683 4.470 0.004 0.000 0.269 285 S C 0.157 174.831 174.600 0.124 0.000 1.157 285 S CA -0.735 57.498 58.200 0.054 0.000 0.824 285 S CB 0.649 63.867 63.200 0.031 0.000 1.126 285 S HN -0.181 nan 8.310 nan 0.000 0.464 286 F N 1.273 121.172 119.950 -0.085 0.000 2.202 286 F HA -0.017 4.513 4.527 0.004 0.000 0.301 286 F C 2.749 178.457 175.800 -0.153 0.000 1.082 286 F CA 1.619 59.527 58.000 -0.154 0.000 1.313 286 F CB -1.253 37.742 39.000 -0.008 0.000 1.024 286 F HN 0.740 nan 8.300 nan 0.000 0.495 287 Q N 0.873 120.792 119.800 0.198 0.000 2.181 287 Q HA -0.180 4.162 4.340 0.004 0.000 0.205 287 Q C 1.522 177.527 176.000 0.008 0.000 0.980 287 Q CA 1.767 57.659 55.803 0.149 0.000 0.862 287 Q CB -0.510 28.294 28.738 0.110 0.000 0.905 287 Q HN 0.254 nan 8.270 nan 0.000 0.429 288 D N -1.141 119.252 120.400 -0.011 0.000 2.218 288 D HA -0.102 4.540 4.640 0.004 0.000 0.204 288 D C 1.690 177.879 176.300 -0.185 0.000 0.976 288 D CA 0.988 54.985 54.000 -0.005 0.000 0.853 288 D CB 0.116 41.003 40.800 0.146 0.000 0.939 288 D HN 0.185 nan 8.370 nan 0.000 0.481 289 V N 1.026 120.635 119.914 -0.508 0.000 2.346 289 V HA -0.174 3.949 4.120 0.004 0.000 0.244 289 V C 2.207 177.966 176.094 -0.559 0.000 1.037 289 V CA 1.231 63.060 62.300 -0.784 0.000 1.029 289 V CB -0.519 30.681 31.823 -1.037 0.000 0.663 289 V HN 0.278 nan 8.190 nan 0.000 0.454 290 H N 0.199 119.056 119.070 -0.354 0.000 2.422 290 H HA -0.152 4.406 4.556 0.004 0.000 0.298 290 H C 2.160 177.045 175.328 -0.738 0.000 1.098 290 H CA 1.646 57.346 56.048 -0.579 0.000 1.315 290 H CB -0.350 29.243 29.762 -0.282 0.000 1.382 290 H HN 0.437 nan 8.280 nan 0.000 0.523 291 D N 0.844 121.088 120.400 -0.260 0.000 2.190 291 D HA -0.125 4.518 4.640 0.004 0.000 0.200 291 D C 2.433 178.645 176.300 -0.147 0.000 0.992 291 D CA 0.382 54.284 54.000 -0.164 0.000 0.854 291 D CB -0.317 40.453 40.800 -0.050 0.000 0.936 291 D HN 0.328 nan 8.370 nan 0.000 0.462 292 L N 0.063 121.200 121.223 -0.144 0.000 2.081 292 L HA -0.216 4.126 4.340 0.004 0.000 0.212 292 L C 2.048 179.050 176.870 0.219 0.000 1.080 292 L CA 1.253 56.137 54.840 0.073 0.000 0.754 292 L CB -0.548 41.517 42.059 0.010 0.000 0.893 292 L HN 0.264 nan 8.230 nan 0.000 0.433 293 Y N -2.734 117.674 120.300 0.181 0.000 2.507 293 Y HA 0.367 4.920 4.550 0.004 0.000 0.254 293 Y C 1.418 177.398 175.900 0.135 0.000 1.171 293 Y CA -0.724 57.495 58.100 0.197 0.000 1.238 293 Y CB -0.475 38.093 38.460 0.180 0.000 1.148 293 Y HN 0.087 nan 8.280 nan 0.000 0.525 294 E N 0.863 121.053 120.200 -0.016 0.000 2.799 294 E HA 0.246 4.599 4.350 0.004 0.000 0.298 294 E C 1.968 178.599 176.600 0.052 0.000 0.805 294 E CA 0.228 56.644 56.400 0.027 0.000 1.265 294 E CB -0.458 29.203 29.700 -0.064 0.000 2.052 294 E HN 0.294 nan 8.360 nan 0.000 0.541 295 G N 0.061 108.875 108.800 0.024 0.000 2.511 295 G HA2 0.291 4.254 3.960 0.004 0.000 0.217 295 G HA3 0.291 4.254 3.960 0.004 0.000 0.217 295 G C 0.650 175.584 174.900 0.057 0.000 1.133 295 G CA 0.626 45.749 45.100 0.038 0.000 0.792 295 G HN 0.593 nan 8.290 nan 0.000 0.539 296 G N -0.882 107.959 108.800 0.068 0.000 2.498 296 G HA2 -0.037 3.926 3.960 0.004 0.000 0.651 296 G HA3 -0.037 3.926 3.960 0.004 0.000 0.651 296 G C -0.829 174.124 174.900 0.089 0.000 1.284 296 G CA -0.282 44.882 45.100 0.107 0.000 0.950 296 G HN 0.772 nan 8.290 nan 0.000 0.511 297 I N 0.137 120.767 120.570 0.100 0.000 2.404 297 I HA 0.591 4.763 4.170 0.004 0.000 0.293 297 I C 0.229 176.367 176.117 0.034 0.000 0.992 297 I CA -1.108 60.230 61.300 0.063 0.000 1.149 297 I CB 1.086 39.132 38.000 0.076 0.000 1.315 297 I HN 0.509 nan 8.210 nan 0.000 0.446 298 K N 7.865 128.273 120.400 0.013 0.000 2.297 298 K HA 0.532 4.854 4.320 0.004 0.000 0.286 298 K C -1.185 175.412 176.600 -0.004 0.000 1.053 298 K CA -0.269 56.026 56.287 0.014 0.000 0.940 298 K CB 1.141 33.636 32.500 -0.009 0.000 1.019 298 K HN 0.517 nan 8.250 nan 0.000 0.475 299 L N 3.960 125.199 121.223 0.027 0.000 2.327 299 L HA 0.477 4.819 4.340 0.004 0.000 0.258 299 L C -2.425 174.476 176.870 0.052 0.000 1.024 299 L CA -2.828 52.025 54.840 0.022 0.000 0.825 299 L CB 1.987 44.074 42.059 0.046 0.000 1.386 299 L HN 0.352 nan 8.230 nan 0.000 0.417 300 P HA 0.086 nan 4.420 nan 0.000 0.265 300 P C 0.036 177.363 177.300 0.045 0.000 1.187 300 P CA 0.068 63.196 63.100 0.046 0.000 0.766 300 P CB 0.545 32.262 31.700 0.028 0.000 0.820 301 R N 2.326 122.854 120.500 0.047 0.000 2.094 301 R HA -0.232 4.110 4.340 0.004 0.000 0.239 301 R C 1.695 177.988 176.300 -0.013 0.000 1.137 301 R CA 2.532 58.629 56.100 -0.004 0.000 0.943 301 R CB -0.844 29.447 30.300 -0.016 0.000 0.850 301 R HN 0.687 nan 8.270 nan 0.000 0.433 302 D N -0.234 120.165 120.400 -0.001 0.000 2.218 302 D HA -0.112 4.531 4.640 0.004 0.000 0.204 302 D C 1.579 177.876 176.300 -0.005 0.000 0.976 302 D CA 0.750 54.746 54.000 -0.006 0.000 0.853 302 D CB -0.034 40.766 40.800 -0.000 0.000 0.939 302 D HN 0.014 nan 8.370 nan 0.000 0.481 303 V N 0.696 120.615 119.914 0.008 0.000 2.379 303 V HA -0.169 3.953 4.120 0.004 0.000 0.245 303 V C 2.403 178.491 176.094 -0.009 0.000 1.044 303 V CA 0.860 63.167 62.300 0.013 0.000 1.036 303 V CB -0.369 31.491 31.823 0.061 0.000 0.664 303 V HN 0.275 nan 8.190 nan 0.000 0.453 304 I N 0.444 121.009 120.570 -0.009 0.000 2.208 304 I HA -0.192 3.980 4.170 0.004 0.000 0.245 304 I C 2.506 178.601 176.117 -0.037 0.000 1.097 304 I CA 1.631 62.912 61.300 -0.030 0.000 1.363 304 I CB -1.438 36.540 38.000 -0.037 0.000 1.051 304 I HN 0.279 nan 8.210 nan 0.000 0.413 305 S N 0.142 115.821 115.700 -0.035 0.000 2.423 305 S HA -0.104 4.368 4.470 0.004 0.000 0.231 305 S C 1.987 176.568 174.600 -0.030 0.000 1.014 305 S CA 1.343 59.524 58.200 -0.032 0.000 0.965 305 S CB -0.188 62.994 63.200 -0.031 0.000 0.785 305 S HN 0.501 nan 8.310 nan 0.000 0.495 306 T N 1.906 116.438 114.554 -0.036 0.000 2.857 306 T HA 0.160 4.512 4.350 0.004 0.000 0.266 306 T C 1.690 176.359 174.700 -0.051 0.000 1.048 306 T CA 0.712 62.785 62.100 -0.045 0.000 1.139 306 T CB -0.140 68.695 68.868 -0.054 0.000 0.874 306 T HN 0.278 nan 8.240 nan 0.000 0.455 307 I N 0.314 120.849 120.570 -0.057 0.000 2.296 307 I HA 0.029 4.201 4.170 0.004 0.000 0.242 307 I C 2.240 178.360 176.117 0.005 0.000 1.087 307 I CA 0.677 61.955 61.300 -0.036 0.000 1.393 307 I CB -0.118 37.858 38.000 -0.039 0.000 1.093 307 I HN 0.141 nan 8.210 nan 0.000 0.421 308 I N 1.690 122.260 120.570 0.000 0.000 2.229 308 I HA -0.250 3.922 4.170 0.004 0.000 0.250 308 I C -0.640 175.484 176.117 0.012 0.000 1.096 308 I CA 1.685 62.994 61.300 0.014 0.000 1.358 308 I CB -0.696 37.301 38.000 -0.004 0.000 1.047 308 I HN 0.205 nan 8.210 nan 0.000 0.422 309 P HA 0.086 nan 4.420 nan 0.000 0.261 309 P C 0.122 177.422 177.300 -0.001 0.000 1.268 309 P CA 0.324 63.423 63.100 -0.001 0.000 0.833 309 P CB 0.060 31.756 31.700 -0.006 0.000 1.231 310 L N 1.820 123.043 121.223 -0.000 0.000 2.380 310 L HA 0.294 4.637 4.340 0.004 0.000 0.273 310 L C -2.090 174.777 176.870 -0.005 0.000 1.138 310 L CA -2.171 52.666 54.840 -0.004 0.000 0.832 310 L CB -0.051 42.003 42.059 -0.008 0.000 1.124 310 L HN -0.185 nan 8.230 nan 0.000 0.454 311 P HA 0.110 nan 4.420 nan 0.000 0.269 311 P C 0.719 178.006 177.300 -0.021 0.000 1.215 311 P CA -0.015 63.079 63.100 -0.011 0.000 0.780 311 P CB 0.963 32.659 31.700 -0.006 0.000 0.898 312 V N 0.807 120.701 119.914 -0.033 0.000 0.516 312 V HA -0.347 3.776 4.120 0.004 0.000 0.092 312 V C 2.043 178.094 176.094 -0.071 0.000 2.243 312 V CA 2.313 64.583 62.300 -0.050 0.000 3.573 312 V CB -2.067 29.730 31.823 -0.043 0.000 0.862 312 V HN 0.510 nan 8.190 nan 0.000 0.902 313 I N 1.402 121.942 120.570 -0.050 0.000 2.151 313 I HA -0.257 3.915 4.170 0.004 0.000 0.243 313 I C 2.591 178.674 176.117 -0.055 0.000 1.080 313 I CA 2.861 64.132 61.300 -0.047 0.000 1.339 313 I CB -1.285 36.726 38.000 0.018 0.000 1.039 313 I HN 0.851 nan 8.210 nan 0.000 0.409 314 K N 0.890 121.283 120.400 -0.013 0.000 2.280 314 K HA -0.154 4.168 4.320 0.004 0.000 0.202 314 K C 1.290 177.865 176.600 -0.042 0.000 1.047 314 K CA 1.162 57.456 56.287 0.013 0.000 0.942 314 K CB -0.229 32.279 32.500 0.013 0.000 0.739 314 K HN 0.296 nan 8.250 nan 0.000 0.457 315 E N 1.176 121.317 120.200 -0.097 0.000 2.481 315 E HA -0.009 4.344 4.350 0.004 0.000 0.195 315 E C 1.873 178.341 176.600 -0.221 0.000 1.047 315 E CA 0.445 56.774 56.400 -0.118 0.000 0.867 315 E CB -0.014 29.630 29.700 -0.093 0.000 0.858 315 E HN 0.445 nan 8.360 nan 0.000 0.513 316 L N -0.532 120.440 121.223 -0.419 0.000 2.313 316 L HA 0.001 4.343 4.340 0.004 0.000 0.214 316 L C 0.187 176.588 176.870 -0.783 0.000 1.119 316 L CA 0.691 55.099 54.840 -0.719 0.000 0.809 316 L CB -0.097 41.291 42.059 -1.117 0.000 0.933 316 L HN 0.039 nan 8.230 nan 0.000 0.449 317 Y N -1.390 118.811 120.300 -0.166 0.000 2.492 317 Y HA 0.505 5.058 4.550 0.004 0.000 0.346 317 Y C -0.025 175.817 175.900 -0.097 0.000 0.997 317 Y CA -1.259 56.722 58.100 -0.197 0.000 1.025 317 Y CB 1.092 39.399 38.460 -0.255 0.000 1.263 317 Y HN -0.207 nan 8.280 nan 0.000 0.454 318 R N 0.604 121.160 120.500 0.095 0.000 2.500 318 R HA 0.721 5.064 4.340 0.004 0.000 0.277 318 R C -0.560 175.781 176.300 0.069 0.000 1.026 318 R CA -0.605 55.536 56.100 0.069 0.000 1.058 318 R CB 1.723 32.058 30.300 0.059 0.000 1.078 318 R HN 0.739 nan 8.270 nan 0.000 0.509 319 T N -0.522 114.062 114.554 0.049 0.000 2.889 319 T HA 0.070 4.422 4.350 0.004 0.000 0.315 319 T C -0.449 174.267 174.700 0.027 0.000 1.291 319 T CA -0.815 61.305 62.100 0.034 0.000 1.028 319 T CB 1.234 70.116 68.868 0.023 0.000 1.235 319 T HN 0.721 nan 8.240 nan 0.000 0.491 320 D N 0.915 121.329 120.400 0.025 0.000 2.340 320 D HA 0.205 4.847 4.640 0.004 0.000 0.220 320 D C 1.508 177.800 176.300 -0.013 0.000 1.039 320 D CA 0.864 54.875 54.000 0.019 0.000 0.866 320 D CB -0.465 40.363 40.800 0.046 0.000 0.913 320 D HN 1.142 nan 8.370 nan 0.000 0.523 321 G N 0.141 108.927 108.800 -0.024 0.000 2.184 321 G HA2 -0.375 3.587 3.960 0.004 0.000 0.264 321 G HA3 -0.375 3.587 3.960 0.004 0.000 0.264 321 G C 0.899 175.736 174.900 -0.104 0.000 0.975 321 G CA 0.799 45.870 45.100 -0.047 0.000 0.642 321 G HN 0.492 nan 8.290 nan 0.000 0.536 322 Q N -2.781 116.922 119.800 -0.162 0.000 2.589 322 Q HA 0.209 4.552 4.340 0.004 0.000 0.216 322 Q C 1.618 177.375 176.000 -0.404 0.000 0.774 322 Q CA 0.316 55.882 55.803 -0.395 0.000 0.909 322 Q CB 0.510 28.831 28.738 -0.695 0.000 1.283 322 Q HN 0.581 nan 8.270 nan 0.000 0.597 323 H N -1.189 117.879 119.070 -0.003 0.000 3.400 323 H HA 0.394 4.952 4.556 0.004 0.000 0.251 323 H C 0.155 175.478 175.328 -0.007 0.000 1.040 323 H CA 0.284 56.329 56.048 -0.006 0.000 1.175 323 H CB 1.740 31.500 29.762 -0.004 0.000 1.487 323 H HN 0.062 nan 8.280 nan 0.000 0.505 324 I N 2.163 122.792 120.570 0.098 0.000 2.509 324 I HA 0.266 4.439 4.170 0.004 0.000 0.293 324 I C -0.729 175.397 176.117 0.015 0.000 1.020 324 I CA -0.582 60.755 61.300 0.062 0.000 1.088 324 I CB 2.859 40.902 38.000 0.072 0.000 1.267 324 I HN -0.209 nan 8.210 nan 0.000 0.430 325 L N 6.100 127.318 121.223 -0.009 0.000 2.341 325 L HA 0.552 4.895 4.340 0.004 0.000 0.278 325 L C -0.378 176.506 176.870 0.023 0.000 1.005 325 L CA -0.668 54.129 54.840 -0.072 0.000 0.818 325 L CB 1.859 43.732 42.059 -0.310 0.000 1.259 325 L HN 0.512 nan 8.230 nan 0.000 0.418 326 K N 3.165 123.607 120.400 0.069 0.000 2.413 326 K HA 0.495 4.817 4.320 0.004 0.000 0.257 326 K C -1.167 175.552 176.600 0.198 0.000 0.946 326 K CA -0.568 55.821 56.287 0.170 0.000 0.823 326 K CB 1.316 33.902 32.500 0.144 0.000 1.109 326 K HN 0.211 nan 8.250 nan 0.000 0.427 327 F N 4.312 124.428 119.950 0.277 0.000 2.380 327 F HA 0.287 4.816 4.527 0.004 0.000 0.325 327 F C -1.465 174.480 175.800 0.240 0.000 1.136 327 F CA -1.773 56.402 58.000 0.292 0.000 1.171 327 F CB 0.348 39.572 39.000 0.372 0.000 1.230 327 F HN 0.457 nan 8.300 nan 0.000 0.554 328 P HA -0.020 nan 4.420 nan 0.000 0.274 328 P C -1.228 176.218 177.300 0.243 0.000 1.231 328 P CA -0.547 62.670 63.100 0.195 0.000 0.790 328 P CB 0.607 32.320 31.700 0.022 0.000 0.951 329 Q N 3.054 122.889 119.800 0.059 0.000 2.262 329 Q HA 0.149 4.492 4.340 0.004 0.000 0.272 329 Q C -2.022 173.831 176.000 -0.245 0.000 1.076 329 Q CA -1.632 54.014 55.803 -0.263 0.000 0.905 329 Q CB -0.117 28.497 28.738 -0.208 0.000 1.182 329 Q HN 0.285 nan 8.270 nan 0.000 0.390 330 P HA -0.006 nan 4.420 nan 0.000 0.269 330 P C -0.417 176.726 177.300 -0.262 0.000 1.209 330 P CA 0.103 63.064 63.100 -0.232 0.000 0.776 330 P CB 0.623 32.057 31.700 -0.443 0.000 0.876 331 H N 0.663 119.562 119.070 -0.284 0.000 2.390 331 H HA -0.135 4.424 4.556 0.004 0.000 0.298 331 H C 1.779 176.896 175.328 -0.352 0.000 1.106 331 H CA 1.494 57.327 56.048 -0.360 0.000 1.297 331 H CB -0.598 28.801 29.762 -0.606 0.000 1.375 331 H HN 0.136 nan 8.280 nan 0.000 0.509 332 V N 0.961 120.732 119.914 -0.237 0.000 2.720 332 V HA -0.138 3.985 4.120 0.004 0.000 0.256 332 V C 1.803 177.859 176.094 -0.062 0.000 1.082 332 V CA 1.708 63.918 62.300 -0.150 0.000 1.101 332 V CB -0.279 31.498 31.823 -0.078 0.000 0.693 332 V HN 0.496 nan 8.190 nan 0.000 0.479 333 V N -3.335 116.510 119.914 -0.116 0.000 3.483 333 V HA 0.183 4.306 4.120 0.004 0.000 0.301 333 V C 1.759 177.803 176.094 -0.082 0.000 1.389 333 V CA 0.666 62.929 62.300 -0.061 0.000 1.101 333 V CB 0.023 31.812 31.823 -0.057 0.000 0.971 333 V HN 0.499 nan 8.190 nan 0.000 0.434 334 Q N 0.316 120.046 119.800 -0.116 0.000 2.224 334 Q HA -0.034 4.308 4.340 0.004 0.000 0.203 334 Q C 2.014 177.984 176.000 -0.051 0.000 0.970 334 Q CA 1.890 57.630 55.803 -0.105 0.000 0.865 334 Q CB 0.226 28.874 28.738 -0.150 0.000 0.922 334 Q HN 0.700 nan 8.270 nan 0.000 0.445 335 V N -1.393 118.504 119.914 -0.028 0.000 2.908 335 V HA 0.070 4.192 4.120 0.004 0.000 0.240 335 V C 0.560 176.657 176.094 0.004 0.000 1.117 335 V CA 0.444 62.740 62.300 -0.007 0.000 1.133 335 V CB 1.367 33.192 31.823 0.003 0.000 0.857 335 V HN -0.005 nan 8.190 nan 0.000 0.478 336 S N 0.001 115.710 115.700 0.015 0.000 2.672 336 S HA 0.291 4.763 4.470 0.004 0.000 0.291 336 S C 0.549 175.182 174.600 0.054 0.000 1.145 336 S CA -0.449 57.765 58.200 0.025 0.000 1.013 336 S CB 1.809 65.025 63.200 0.026 0.000 1.017 336 S HN 0.499 nan 8.310 nan 0.000 0.487 337 Q N 3.370 123.197 119.800 0.044 0.000 2.436 337 Q HA 0.021 4.363 4.340 0.004 0.000 0.209 337 Q C 1.113 177.245 176.000 0.219 0.000 0.965 337 Q CA 1.614 57.470 55.803 0.089 0.000 0.910 337 Q CB -0.133 28.549 28.738 -0.094 0.000 0.980 337 Q HN 0.648 nan 8.270 nan 0.000 0.491 338 S N -1.132 114.622 115.700 0.090 0.000 2.512 338 S HA 0.393 4.866 4.470 0.004 0.000 0.216 338 S C 1.906 176.369 174.600 -0.228 0.000 1.006 338 S CA -0.017 58.148 58.200 -0.059 0.000 0.915 338 S CB 0.464 63.623 63.200 -0.068 0.000 0.824 338 S HN 0.423 nan 8.310 nan 0.000 0.497 339 A N 2.695 125.488 122.820 -0.044 0.000 2.019 339 A HA -0.003 4.320 4.320 0.004 0.000 0.219 339 A C 1.956 179.527 177.584 -0.021 0.000 1.164 339 A CA 1.126 53.142 52.037 -0.035 0.000 0.644 339 A CB -1.356 17.669 19.000 0.042 0.000 0.805 339 A HN 0.932 nan 8.150 nan 0.000 0.449 340 W N -0.565 120.752 121.300 0.027 0.000 2.341 340 W HA -0.185 4.477 4.660 0.004 0.000 0.283 340 W C 1.342 177.876 176.519 0.025 0.000 1.215 340 W CA 1.278 58.640 57.345 0.028 0.000 1.211 340 W CB -1.012 28.442 29.460 -0.010 0.000 1.131 340 W HN 0.301 nan 8.180 nan 0.000 0.552 341 M N 1.596 120.646 119.600 -0.917 0.000 2.619 341 M HA -0.004 4.478 4.480 0.004 0.000 0.251 341 M C 1.041 177.144 176.300 -0.329 0.000 1.106 341 M CA 1.168 55.931 55.300 -0.896 0.000 1.086 341 M CB -0.530 31.408 32.600 -1.103 0.000 1.465 341 M HN -0.114 nan 8.290 nan 0.000 0.506 342 T N -2.168 112.285 114.554 -0.168 0.000 2.918 342 T HA 0.069 4.421 4.350 0.004 0.000 0.302 342 T C 0.578 175.328 174.700 0.083 0.000 1.045 342 T CA -0.635 61.447 62.100 -0.030 0.000 1.114 342 T CB 1.133 69.998 68.868 -0.005 0.000 0.965 342 T HN 0.048 nan 8.240 nan 0.000 0.540 343 D N 1.579 122.061 120.400 0.136 0.000 2.144 343 D HA -0.067 4.576 4.640 0.004 0.000 0.199 343 D C 1.911 178.357 176.300 0.243 0.000 0.984 343 D CA 1.220 55.372 54.000 0.252 0.000 0.834 343 D CB -0.108 40.851 40.800 0.264 0.000 0.955 343 D HN 0.752 nan 8.370 nan 0.000 0.465 344 E N 0.417 120.706 120.200 0.148 0.000 2.058 344 E HA -0.187 4.166 4.350 0.004 0.000 0.194 344 E C 1.924 178.593 176.600 0.117 0.000 0.997 344 E CA 1.123 57.591 56.400 0.113 0.000 0.801 344 E CB -0.120 29.623 29.700 0.072 0.000 0.746 344 E HN 0.185 nan 8.360 nan 0.000 0.450 345 E N -0.207 120.072 120.200 0.132 0.000 2.107 345 E HA -0.121 4.232 4.350 0.004 0.000 0.191 345 E C 1.663 178.361 176.600 0.163 0.000 0.982 345 E CA 0.580 57.062 56.400 0.137 0.000 0.809 345 E CB -0.346 29.446 29.700 0.154 0.000 0.756 345 E HN 0.276 nan 8.360 nan 0.000 0.459 346 F N 0.775 120.759 119.950 0.056 0.000 2.091 346 F HA -0.196 4.333 4.527 0.004 0.000 0.299 346 F C 1.977 177.787 175.800 0.016 0.000 1.103 346 F CA 2.065 60.091 58.000 0.043 0.000 1.228 346 F CB -0.697 38.336 39.000 0.055 0.000 0.984 346 F HN 0.104 nan 8.300 nan 0.000 0.477 347 A N 0.400 123.226 122.820 0.010 0.000 1.897 347 A HA -0.115 4.207 4.320 0.004 0.000 0.215 347 A C 2.408 179.896 177.584 -0.159 0.000 1.181 347 A CA 1.302 53.253 52.037 -0.143 0.000 0.620 347 A CB -0.824 18.187 19.000 0.018 0.000 0.821 347 A HN 0.454 nan 8.150 nan 0.000 0.443 348 R N 0.072 120.526 120.500 -0.076 0.000 2.096 348 R HA -0.143 4.199 4.340 0.004 0.000 0.235 348 R C 1.695 177.918 176.300 -0.127 0.000 1.127 348 R CA 1.642 57.690 56.100 -0.086 0.000 0.968 348 R CB -0.237 30.059 30.300 -0.006 0.000 0.861 348 R HN 0.660 nan 8.270 nan 0.000 0.440 349 E N -0.104 120.007 120.200 -0.148 0.000 2.338 349 E HA -0.163 4.190 4.350 0.004 0.000 0.197 349 E C 1.755 178.206 176.600 -0.247 0.000 1.007 349 E CA 0.942 57.197 56.400 -0.241 0.000 0.849 349 E CB 0.009 29.529 29.700 -0.300 0.000 0.774 349 E HN 0.458 nan 8.360 nan 0.000 0.506 350 M N 0.077 119.524 119.600 -0.255 0.000 2.476 350 M HA -0.017 4.465 4.480 0.004 0.000 0.262 350 M C 2.092 178.246 176.300 -0.242 0.000 1.079 350 M CA 1.075 56.227 55.300 -0.246 0.000 1.104 350 M CB 0.006 32.433 32.600 -0.288 0.000 1.409 350 M HN 0.202 nan 8.290 nan 0.000 0.467 351 I N -4.768 115.645 120.570 -0.262 0.000 4.288 351 I HA 0.443 4.616 4.170 0.004 0.000 0.331 351 I C 1.169 177.246 176.117 -0.067 0.000 1.322 351 I CA -0.026 61.111 61.300 -0.270 0.000 1.149 351 I CB 0.366 38.005 38.000 -0.600 0.000 1.112 351 I HN -0.014 nan 8.210 nan 0.000 0.403 352 A N 1.113 123.863 122.820 -0.116 0.000 2.674 352 A HA 0.706 5.029 4.320 0.004 0.000 0.274 352 A C 0.794 178.454 177.584 0.127 0.000 1.065 352 A CA 0.159 52.121 52.037 -0.124 0.000 0.978 352 A CB -0.400 18.523 19.000 -0.129 0.000 1.242 352 A HN 0.385 nan 8.150 nan 0.000 0.583 353 G N -1.086 107.650 108.800 -0.107 0.000 2.641 353 G HA2 0.393 4.355 3.960 0.004 0.000 0.239 353 G HA3 0.393 4.355 3.960 0.004 0.000 0.239 353 G C 1.017 175.817 174.900 -0.167 0.000 1.402 353 G CA 0.483 45.288 45.100 -0.492 0.000 1.046 353 G HN 0.417 nan 8.290 nan 0.000 0.565 354 V N -0.118 119.623 119.914 -0.288 0.000 2.594 354 V HA -0.021 4.102 4.120 0.004 0.000 0.253 354 V C 0.888 176.885 176.094 -0.163 0.000 1.069 354 V CA 2.011 64.238 62.300 -0.122 0.000 1.082 354 V CB -0.316 31.363 31.823 -0.239 0.000 0.680 354 V HN 0.566 nan 8.190 nan 0.000 0.469 355 N N 0.021 118.638 118.700 -0.138 0.000 2.765 355 N HA 0.311 5.054 4.740 0.004 0.000 0.277 355 N C -2.199 173.294 175.510 -0.028 0.000 1.750 355 N CA -1.401 51.659 53.050 0.017 0.000 0.827 355 N CB 1.367 39.919 38.487 0.109 0.000 1.200 355 N HN 0.254 nan 8.380 nan 0.000 0.494 356 P HA 0.198 nan 4.420 nan 0.000 0.254 356 P C -0.035 177.237 177.300 -0.047 0.000 1.494 356 P CA -0.070 62.966 63.100 -0.106 0.000 0.961 356 P CB -0.463 31.172 31.700 -0.108 0.000 1.493 357 C N -3.326 115.952 119.300 -0.037 0.000 3.226 357 C HA 0.468 4.931 4.460 0.004 0.000 0.258 357 C C 1.367 176.420 174.990 0.104 0.000 1.688 357 C CA -0.437 58.614 59.018 0.056 0.000 1.774 357 C CB -1.014 26.721 27.740 -0.009 0.000 3.167 357 C HN 0.035 nan 8.230 nan 0.000 0.509 358 V N 0.509 120.457 119.914 0.057 0.000 3.307 358 V HA 0.232 4.354 4.120 0.004 0.000 0.244 358 V C 1.206 177.257 176.094 -0.071 0.000 1.196 358 V CA 0.191 62.487 62.300 -0.007 0.000 1.132 358 V CB -0.069 31.722 31.823 -0.052 0.000 0.875 358 V HN 0.649 nan 8.190 nan 0.000 0.468 359 I N 1.902 122.432 120.570 -0.066 0.000 2.948 359 I HA -0.027 4.146 4.170 0.004 0.000 0.303 359 I C 0.438 176.567 176.117 0.020 0.000 1.224 359 I CA 0.878 62.138 61.300 -0.067 0.000 1.442 359 I CB 0.205 38.122 38.000 -0.138 0.000 1.328 359 I HN 0.257 nan 8.210 nan 0.000 0.578 360 R N 4.457 124.994 120.500 0.061 0.000 2.795 360 R HA 0.474 4.816 4.340 0.004 0.000 0.275 360 R C -0.367 176.049 176.300 0.194 0.000 0.981 360 R CA -0.775 55.388 56.100 0.105 0.000 0.917 360 R CB 1.709 32.021 30.300 0.019 0.000 1.202 360 R HN 0.778 nan 8.270 nan 0.000 0.469 361 G N 1.039 109.920 108.800 0.133 0.000 2.491 361 G HA2 0.321 4.284 3.960 0.004 0.000 0.242 361 G HA3 0.321 4.284 3.960 0.004 0.000 0.242 361 G C -1.078 173.729 174.900 -0.154 0.000 1.266 361 G CA -0.172 44.835 45.100 -0.155 0.000 0.844 361 G HN 0.293 nan 8.290 nan 0.000 0.571 362 L N 0.560 121.632 121.223 -0.251 0.000 2.343 362 L HA 0.483 4.826 4.340 0.004 0.000 0.278 362 L C 0.520 177.327 176.870 -0.105 0.000 0.996 362 L CA -0.238 54.535 54.840 -0.110 0.000 0.831 362 L CB 1.630 43.674 42.059 -0.026 0.000 1.232 362 L HN 0.707 nan 8.230 nan 0.000 0.413 363 E N 3.404 123.567 120.200 -0.062 0.000 2.526 363 E HA 0.123 4.476 4.350 0.004 0.000 0.208 363 E C -0.575 176.024 176.600 -0.002 0.000 0.997 363 E CA 0.070 56.442 56.400 -0.046 0.000 0.961 363 E CB 0.853 30.523 29.700 -0.050 0.000 1.030 363 E HN 0.772 nan 8.360 nan 0.000 0.483 364 E N -0.206 120.006 120.200 0.020 0.000 2.429 364 E HA 0.510 4.862 4.350 0.004 0.000 0.276 364 E C -1.308 175.357 176.600 0.108 0.000 0.953 364 E CA -0.917 55.511 56.400 0.047 0.000 0.787 364 E CB 1.794 31.495 29.700 0.003 0.000 1.307 364 E HN -0.115 nan 8.360 nan 0.000 0.458 365 F N 1.627 121.563 119.950 -0.023 0.000 2.588 365 F HA 0.429 4.959 4.527 0.005 0.000 0.314 365 F C -2.424 173.366 175.800 -0.016 0.000 1.134 365 F CA -1.528 56.461 58.000 -0.019 0.000 0.961 365 F CB 1.839 40.830 39.000 -0.014 0.000 1.239 365 F HN 0.460 nan 8.300 nan 0.000 0.448 366 P HA 0.343 nan 4.420 nan 0.000 0.274 366 P C -2.921 174.000 177.300 -0.631 0.000 1.246 366 P CA -1.199 61.241 63.100 -1.101 0.000 0.795 366 P CB 0.291 31.635 31.700 -0.593 0.000 1.006 367 P HA 0.211 nan 4.420 nan 0.000 0.271 367 P C -0.385 176.769 177.300 -0.245 0.000 1.218 367 P CA 0.081 62.992 63.100 -0.314 0.000 0.780 367 P CB 0.817 32.368 31.700 -0.248 0.000 0.901 368 K N 0.500 120.800 120.400 -0.166 0.000 2.166 368 K HA 0.585 4.907 4.320 0.004 0.000 0.245 368 K C -0.075 176.457 176.600 -0.114 0.000 0.967 368 K CA -0.711 55.499 56.287 -0.128 0.000 0.863 368 K CB 1.502 33.954 32.500 -0.081 0.000 1.107 368 K HN 0.342 nan 8.250 nan 0.000 0.436 369 S N 0.417 116.067 115.700 -0.083 0.000 2.513 369 S HA 0.284 4.756 4.470 0.004 0.000 0.299 369 S C -0.272 174.347 174.600 0.031 0.000 1.087 369 S CA -0.700 57.488 58.200 -0.020 0.000 1.012 369 S CB 0.939 64.139 63.200 0.000 0.000 1.044 369 S HN 0.577 nan 8.310 nan 0.000 0.485 370 N N 2.290 121.026 118.700 0.060 0.000 2.280 370 N HA 0.341 5.083 4.740 0.004 0.000 0.192 370 N C -0.322 175.244 175.510 0.093 0.000 1.109 370 N CA 0.105 53.193 53.050 0.064 0.000 0.855 370 N CB -0.059 38.461 38.487 0.055 0.000 0.974 370 N HN 0.534 nan 8.380 nan 0.000 0.482 371 L N -0.109 121.187 121.223 0.123 0.000 2.439 371 L HA 0.213 4.556 4.340 0.004 0.000 0.261 371 L C 0.413 177.412 176.870 0.215 0.000 1.153 371 L CA -0.737 54.206 54.840 0.172 0.000 0.808 371 L CB 0.459 42.591 42.059 0.123 0.000 1.126 371 L HN 0.012 nan 8.230 nan 0.000 0.460 372 D N 2.996 123.553 120.400 0.260 0.000 2.358 372 D HA 0.066 4.709 4.640 0.004 0.000 0.258 372 D C -1.487 174.914 176.300 0.169 0.000 1.223 372 D CA -1.827 52.268 54.000 0.159 0.000 0.886 372 D CB 1.233 42.080 40.800 0.078 0.000 1.120 372 D HN 0.208 nan 8.370 nan 0.000 0.482 373 P HA -0.098 nan 4.420 nan 0.000 0.223 373 P C 0.972 178.304 177.300 0.053 0.000 1.151 373 P CA 0.568 63.738 63.100 0.117 0.000 0.787 373 P CB 0.197 31.952 31.700 0.090 0.000 0.788 374 A N -0.044 122.784 122.820 0.012 0.000 2.019 374 A HA -0.131 4.192 4.320 0.004 0.000 0.219 374 A C 2.241 179.770 177.584 -0.092 0.000 1.164 374 A CA 1.252 53.273 52.037 -0.027 0.000 0.644 374 A CB -1.327 17.655 19.000 -0.029 0.000 0.805 374 A HN 0.181 nan 8.150 nan 0.000 0.449 375 I N -3.034 117.420 120.570 -0.193 0.000 2.429 375 I HA -0.093 4.080 4.170 0.004 0.000 0.247 375 I C 1.571 177.403 176.117 -0.474 0.000 1.099 375 I CA 0.960 61.990 61.300 -0.451 0.000 1.422 375 I CB -0.069 37.438 38.000 -0.821 0.000 1.112 375 I HN 0.353 nan 8.210 nan 0.000 0.430 376 Y N 0.961 121.275 120.300 0.023 0.000 2.467 376 Y HA 0.481 5.033 4.550 0.004 0.000 0.250 376 Y C 1.205 177.153 175.900 0.080 0.000 1.155 376 Y CA -0.041 58.077 58.100 0.029 0.000 1.249 376 Y CB -0.072 38.403 38.460 0.024 0.000 1.146 376 Y HN 0.171 nan 8.280 nan 0.000 0.524 377 G N 0.746 109.649 108.800 0.173 0.000 2.795 377 G HA2 -0.263 3.699 3.960 0.004 0.000 0.664 377 G HA3 -0.263 3.699 3.960 0.004 0.000 0.664 377 G C -0.893 174.107 174.900 0.167 0.000 1.381 377 G CA -0.578 44.621 45.100 0.164 0.000 0.853 377 G HN 0.200 nan 8.290 nan 0.000 0.545 378 D N 0.168 120.642 120.400 0.123 0.000 2.581 378 D HA 0.151 4.794 4.640 0.004 0.000 0.238 378 D C 1.426 177.803 176.300 0.128 0.000 1.145 378 D CA 0.348 54.408 54.000 0.100 0.000 0.866 378 D CB 0.608 41.447 40.800 0.065 0.000 1.151 378 D HN 0.354 nan 8.370 nan 0.000 0.500 379 Q N 1.687 121.558 119.800 0.118 0.000 2.246 379 Q HA 0.046 4.388 4.340 0.004 0.000 0.202 379 Q C 0.171 176.184 176.000 0.021 0.000 0.883 379 Q CA -0.053 55.827 55.803 0.127 0.000 0.952 379 Q CB -0.072 28.763 28.738 0.162 0.000 1.078 379 Q HN 0.535 nan 8.270 nan 0.000 0.493 380 S N -0.284 115.422 115.700 0.011 0.000 2.548 380 S HA 0.246 4.718 4.470 0.004 0.000 0.277 380 S C 0.347 174.915 174.600 -0.054 0.000 1.315 380 S CA -0.481 57.696 58.200 -0.038 0.000 1.050 380 S CB 1.588 64.775 63.200 -0.022 0.000 0.918 380 S HN 0.117 nan 8.310 nan 0.000 0.497 381 S N 2.034 117.665 115.700 -0.115 0.000 2.560 381 S HA 0.171 4.644 4.470 0.004 0.000 0.284 381 S C 0.990 175.555 174.600 -0.058 0.000 1.327 381 S CA -0.535 57.595 58.200 -0.118 0.000 1.055 381 S CB 0.223 63.297 63.200 -0.210 0.000 0.868 381 S HN 0.740 nan 8.310 nan 0.000 0.506 382 K N 3.148 123.540 120.400 -0.014 0.000 2.393 382 K HA 0.237 4.559 4.320 0.004 0.000 0.193 382 K C 0.129 176.755 176.600 0.044 0.000 1.026 382 K CA 0.200 56.498 56.287 0.019 0.000 1.064 382 K CB -0.134 32.388 32.500 0.036 0.000 0.833 382 K HN 0.645 nan 8.250 nan 0.000 0.521 383 I N 2.888 123.490 120.570 0.052 0.000 2.517 383 I HA -0.048 4.125 4.170 0.004 0.000 0.285 383 I C 0.699 176.955 176.117 0.231 0.000 1.106 383 I CA 0.014 61.402 61.300 0.147 0.000 1.402 383 I CB 0.579 38.711 38.000 0.220 0.000 1.399 383 I HN -0.021 nan 8.210 nan 0.000 0.535 384 T N 2.778 117.447 114.554 0.192 0.000 2.799 384 T HA 0.491 4.844 4.350 0.004 0.000 0.286 384 T C 1.043 175.830 174.700 0.145 0.000 0.973 384 T CA -0.473 61.740 62.100 0.188 0.000 1.035 384 T CB 1.915 70.837 68.868 0.090 0.000 0.932 384 T HN 0.655 nan 8.240 nan 0.000 0.469 385 A N 3.207 126.101 122.820 0.124 0.000 1.908 385 A HA -0.138 4.184 4.320 0.004 0.000 0.218 385 A C 1.971 179.473 177.584 -0.136 0.000 1.181 385 A CA 1.857 53.779 52.037 -0.193 0.000 0.627 385 A CB -0.891 17.994 19.000 -0.192 0.000 0.818 385 A HN 0.984 nan 8.150 nan 0.000 0.445 386 D N 0.241 120.608 120.400 -0.055 0.000 2.348 386 D HA -0.095 4.548 4.640 0.004 0.000 0.216 386 D C 1.668 177.934 176.300 -0.057 0.000 0.970 386 D CA 1.281 55.246 54.000 -0.058 0.000 0.889 386 D CB -0.804 39.978 40.800 -0.031 0.000 0.912 386 D HN 0.516 nan 8.370 nan 0.000 0.524 387 S N -0.417 115.256 115.700 -0.045 0.000 2.562 387 S HA 0.081 4.554 4.470 0.004 0.000 0.221 387 S C 0.909 175.464 174.600 -0.074 0.000 0.975 387 S CA -0.468 57.705 58.200 -0.044 0.000 0.918 387 S CB -0.472 62.721 63.200 -0.012 0.000 0.772 387 S HN 0.204 nan 8.310 nan 0.000 0.531 388 L N 2.033 123.192 121.223 -0.108 0.000 2.334 388 L HA 0.484 4.827 4.340 0.004 0.000 0.277 388 L C -0.197 176.576 176.870 -0.162 0.000 1.075 388 L CA -0.666 54.091 54.840 -0.137 0.000 0.804 388 L CB 0.722 42.672 42.059 -0.182 0.000 1.174 388 L HN 0.088 nan 8.230 nan 0.000 0.438 389 D N 3.644 123.945 120.400 -0.165 0.000 2.443 389 D HA 0.247 4.890 4.640 0.004 0.000 0.221 389 D C -0.075 176.060 176.300 -0.274 0.000 1.097 389 D CA -0.191 53.702 54.000 -0.178 0.000 0.865 389 D CB 0.970 41.688 40.800 -0.136 0.000 1.034 389 D HN 0.389 nan 8.370 nan 0.000 0.511 390 L N 3.044 124.028 121.223 -0.398 0.000 3.034 390 L HA 0.187 4.530 4.340 0.004 0.000 0.245 390 L C 0.040 176.533 176.870 -0.628 0.000 1.295 390 L CA -0.386 53.923 54.840 -0.885 0.000 1.068 390 L CB -0.071 41.460 42.059 -0.881 0.000 1.426 390 L HN 0.241 nan 8.230 nan 0.000 0.531 391 D N 1.332 121.590 120.400 -0.236 0.000 2.811 391 D HA -0.215 4.428 4.640 0.004 0.000 0.231 391 D C 1.338 177.695 176.300 0.094 0.000 1.157 391 D CA 1.351 55.358 54.000 0.013 0.000 0.716 391 D CB -1.063 39.856 40.800 0.198 0.000 1.077 391 D HN 0.745 nan 8.370 nan 0.000 0.428 392 G N -1.817 106.982 108.800 -0.002 0.000 2.217 392 G HA2 -0.372 3.590 3.960 0.004 0.000 0.246 392 G HA3 -0.372 3.590 3.960 0.004 0.000 0.246 392 G C 0.218 175.083 174.900 -0.058 0.000 0.990 392 G CA 0.130 45.214 45.100 -0.027 0.000 0.627 392 G HN 0.402 nan 8.290 nan 0.000 0.522 393 Y N 2.582 122.805 120.300 -0.128 0.000 2.411 393 Y HA 0.433 4.985 4.550 0.002 0.000 0.333 393 Y C 1.716 177.537 175.900 -0.131 0.000 1.186 393 Y CA 0.548 58.592 58.100 -0.093 0.000 1.381 393 Y CB 0.656 39.088 38.460 -0.046 0.000 1.273 393 Y HN 0.313 nan 8.280 nan 0.000 0.546 394 T N -0.246 114.315 114.554 0.012 0.000 2.828 394 T HA 0.130 4.482 4.350 0.004 0.000 0.290 394 T C 1.146 175.841 174.700 -0.008 0.000 1.019 394 T CA -0.853 61.233 62.100 -0.024 0.000 1.031 394 T CB 0.792 69.643 68.868 -0.028 0.000 1.001 394 T HN 0.736 nan 8.240 nan 0.000 0.531 395 M N 0.931 120.490 119.600 -0.069 0.000 2.108 395 M HA -0.065 4.418 4.480 0.004 0.000 0.261 395 M C 1.453 177.743 176.300 -0.016 0.000 1.066 395 M CA 1.730 56.971 55.300 -0.098 0.000 1.107 395 M CB -1.271 31.224 32.600 -0.176 0.000 1.356 395 M HN 0.730 nan 8.290 nan 0.000 0.406 396 D N 0.016 120.417 120.400 0.003 0.000 2.144 396 D HA -0.161 4.481 4.640 0.004 0.000 0.199 396 D C 1.958 178.289 176.300 0.052 0.000 0.984 396 D CA 1.490 55.505 54.000 0.025 0.000 0.834 396 D CB -0.241 40.569 40.800 0.017 0.000 0.955 396 D HN 0.573 nan 8.370 nan 0.000 0.465 397 E N 0.384 120.631 120.200 0.078 0.000 2.072 397 E HA -0.095 4.258 4.350 0.004 0.000 0.191 397 E C 2.091 178.835 176.600 0.240 0.000 0.985 397 E CA 0.964 57.457 56.400 0.154 0.000 0.801 397 E CB -0.014 29.783 29.700 0.161 0.000 0.750 397 E HN 0.191 nan 8.360 nan 0.000 0.452 398 A N 1.000 123.955 122.820 0.226 0.000 1.898 398 A HA -0.138 4.184 4.320 0.004 0.000 0.216 398 A C 2.167 179.794 177.584 0.073 0.000 1.181 398 A CA 0.953 53.105 52.037 0.191 0.000 0.620 398 A CB -0.562 18.547 19.000 0.183 0.000 0.819 398 A HN 0.118 nan 8.150 nan 0.000 0.442 399 L N -0.774 120.475 121.223 0.043 0.000 2.017 399 L HA -0.121 4.222 4.340 0.004 0.000 0.208 399 L C 2.855 179.722 176.870 -0.004 0.000 1.073 399 L CA 1.229 56.071 54.840 0.003 0.000 0.745 399 L CB -0.813 41.258 42.059 0.021 0.000 0.894 399 L HN 0.489 nan 8.230 nan 0.000 0.432 400 G N -0.628 108.188 108.800 0.026 0.000 2.408 400 G HA2 -0.246 3.716 3.960 0.004 0.000 0.217 400 G HA3 -0.246 3.716 3.960 0.004 0.000 0.217 400 G C 1.629 176.545 174.900 0.026 0.000 1.150 400 G CA 0.925 46.040 45.100 0.025 0.000 0.776 400 G HN 0.502 nan 8.290 nan 0.000 0.542 401 S N -0.388 115.342 115.700 0.049 0.000 2.603 401 S HA 0.160 4.633 4.470 0.004 0.000 0.220 401 S C 1.070 175.666 174.600 -0.007 0.000 0.967 401 S CA 0.080 58.307 58.200 0.045 0.000 0.920 401 S CB 0.137 63.399 63.200 0.105 0.000 0.773 401 S HN 0.233 nan 8.310 nan 0.000 0.529 402 R N 0.545 121.016 120.500 -0.049 0.000 3.336 402 R HA -0.123 4.219 4.340 0.004 0.000 0.260 402 R C 0.074 176.282 176.300 -0.152 0.000 1.032 402 R CA 0.629 56.654 56.100 -0.125 0.000 0.693 402 R CB -2.543 27.718 30.300 -0.064 0.000 1.134 402 R HN 0.631 nan 8.270 nan 0.000 0.433 403 R N -0.566 119.838 120.500 -0.159 0.000 2.362 403 R HA 0.200 4.543 4.340 0.004 0.000 0.227 403 R C 0.405 176.621 176.300 -0.140 0.000 0.905 403 R CA -0.226 55.774 56.100 -0.168 0.000 1.067 403 R CB 0.425 30.496 30.300 -0.382 0.000 1.078 403 R HN -0.056 nan 8.270 nan 0.000 0.516 404 L N 0.926 121.970 121.223 -0.298 0.000 2.307 404 L HA 0.460 4.802 4.340 0.004 0.000 0.284 404 L C -1.029 175.493 176.870 -0.580 0.000 1.023 404 L CA -0.209 54.523 54.840 -0.180 0.000 0.810 404 L CB 0.841 42.876 42.059 -0.040 0.000 1.231 404 L HN -0.189 nan 8.230 nan 0.000 0.423 405 F N 4.100 124.062 119.950 0.019 0.000 2.640 405 F HA 0.723 5.251 4.527 0.003 0.000 0.324 405 F C -0.180 175.627 175.800 0.012 0.000 1.077 405 F CA -0.712 57.281 58.000 -0.011 0.000 0.965 405 F CB 1.951 40.912 39.000 -0.065 0.000 1.351 405 F HN 0.312 nan 8.300 nan 0.000 0.487 406 M N 2.237 121.932 119.600 0.158 0.000 2.322 406 M HA 0.492 4.975 4.480 0.004 0.000 0.285 406 M C -2.289 174.005 176.300 -0.010 0.000 1.119 406 M CA -0.857 54.484 55.300 0.070 0.000 0.953 406 M CB 1.883 34.505 32.600 0.036 0.000 1.701 406 M HN 0.571 nan 8.290 nan 0.000 0.479 407 L N 4.763 125.954 121.223 -0.053 0.000 2.288 407 L HA 0.462 4.804 4.340 0.004 0.000 0.283 407 L C -1.136 175.584 176.870 -0.251 0.000 1.072 407 L CA 0.331 55.056 54.840 -0.191 0.000 0.862 407 L CB 0.540 42.501 42.059 -0.162 0.000 1.245 407 L HN 0.593 nan 8.230 nan 0.000 0.432 408 D N 3.372 123.566 120.400 -0.342 0.000 2.454 408 D HA 0.159 4.802 4.640 0.004 0.000 0.225 408 D C -0.335 175.790 176.300 -0.292 0.000 1.081 408 D CA -0.040 53.833 54.000 -0.211 0.000 0.864 408 D CB 0.467 41.202 40.800 -0.108 0.000 1.040 408 D HN 0.423 nan 8.370 nan 0.000 0.517 409 Y N 1.926 122.275 120.300 0.081 0.000 2.555 409 Y HA 0.085 4.638 4.550 0.004 0.000 0.259 409 Y C 1.914 177.948 175.900 0.224 0.000 1.179 409 Y CA -0.314 57.881 58.100 0.158 0.000 1.230 409 Y CB -0.152 38.382 38.460 0.122 0.000 1.146 409 Y HN 0.615 nan 8.280 nan 0.000 0.526 410 H N 0.614 119.792 119.070 0.180 0.000 2.276 410 H HA -0.129 4.429 4.556 0.004 0.000 0.301 410 H C 0.764 176.158 175.328 0.109 0.000 1.073 410 H CA 2.237 58.362 56.048 0.129 0.000 1.311 410 H CB 0.178 29.975 29.762 0.058 0.000 1.379 410 H HN 0.228 nan 8.280 nan 0.000 0.494 411 D N 0.289 120.837 120.400 0.248 0.000 2.183 411 D HA -0.050 4.593 4.640 0.004 0.000 0.203 411 D C 2.512 178.871 176.300 0.098 0.000 0.969 411 D CA 0.584 54.664 54.000 0.133 0.000 0.842 411 D CB -0.104 40.787 40.800 0.152 0.000 0.957 411 D HN 0.435 nan 8.370 nan 0.000 0.484 412 I N -0.444 120.238 120.570 0.187 0.000 2.163 412 I HA -0.237 3.935 4.170 0.004 0.000 0.240 412 I C 1.755 177.930 176.117 0.096 0.000 1.081 412 I CA 0.957 62.372 61.300 0.191 0.000 1.353 412 I CB -0.098 38.098 38.000 0.328 0.000 1.054 412 I HN -0.092 nan 8.210 nan 0.000 0.407 413 F N -0.569 119.448 119.950 0.111 0.000 2.473 413 F HA -0.070 4.459 4.527 0.004 0.000 0.294 413 F C 2.324 178.122 175.800 -0.004 0.000 1.103 413 F CA 0.638 58.688 58.000 0.083 0.000 1.442 413 F CB -0.330 38.711 39.000 0.069 0.000 1.097 413 F HN 0.008 nan 8.300 nan 0.000 0.547 414 M N 1.432 121.014 119.600 -0.029 0.000 2.106 414 M HA -0.123 4.359 4.480 0.004 0.000 0.259 414 M C -1.138 174.995 176.300 -0.278 0.000 1.068 414 M CA 2.143 57.283 55.300 -0.268 0.000 1.100 414 M CB -1.665 30.561 32.600 -0.624 0.000 1.351 414 M HN -0.189 nan 8.290 nan 0.000 0.404 415 P HA -0.112 nan 4.420 nan 0.000 0.225 415 P C 0.444 177.626 177.300 -0.197 0.000 1.148 415 P CA 1.375 64.409 63.100 -0.110 0.000 0.779 415 P CB -0.209 31.457 31.700 -0.056 0.000 0.780 416 Y N -2.504 117.760 120.300 -0.059 0.000 2.444 416 Y HA 0.049 4.602 4.550 0.004 0.000 0.249 416 Y C 2.105 177.972 175.900 -0.056 0.000 1.134 416 Y CA 0.012 58.058 58.100 -0.089 0.000 1.261 416 Y CB -0.263 38.131 38.460 -0.110 0.000 1.143 416 Y HN -0.297 nan 8.280 nan 0.000 0.523 417 V N 0.426 120.395 119.914 0.091 0.000 2.343 417 V HA -0.324 3.798 4.120 0.004 0.000 0.247 417 V C 2.503 178.599 176.094 0.004 0.000 1.051 417 V CA 2.269 64.605 62.300 0.060 0.000 1.036 417 V CB -0.431 31.401 31.823 0.015 0.000 0.654 417 V HN 0.338 nan 8.190 nan 0.000 0.451 418 R N 0.451 120.939 120.500 -0.019 0.000 2.073 418 R HA -0.234 4.109 4.340 0.004 0.000 0.234 418 R C 2.528 178.804 176.300 -0.041 0.000 1.134 418 R CA 2.131 58.211 56.100 -0.033 0.000 0.952 418 R CB -0.333 29.948 30.300 -0.030 0.000 0.850 418 R HN 0.787 nan 8.270 nan 0.000 0.433 419 Q N 0.059 119.800 119.800 -0.098 0.000 2.119 419 Q HA -0.158 4.185 4.340 0.004 0.000 0.201 419 Q C 2.125 178.119 176.000 -0.009 0.000 0.972 419 Q CA 1.597 57.314 55.803 -0.142 0.000 0.847 419 Q CB -0.371 28.088 28.738 -0.465 0.000 0.903 419 Q HN 0.446 nan 8.270 nan 0.000 0.433 420 I N 1.866 122.451 120.570 0.025 0.000 2.179 420 I HA -0.255 3.917 4.170 0.004 0.000 0.242 420 I C 1.559 177.738 176.117 0.104 0.000 1.088 420 I CA 1.189 62.580 61.300 0.152 0.000 1.357 420 I CB -0.403 37.697 38.000 0.167 0.000 1.051 420 I HN 0.251 nan 8.210 nan 0.000 0.409 421 N N 0.395 119.121 118.700 0.043 0.000 2.453 421 N HA -0.139 4.603 4.740 0.004 0.000 0.183 421 N C 1.684 177.208 175.510 0.024 0.000 1.041 421 N CA 0.712 53.768 53.050 0.010 0.000 0.900 421 N CB -0.179 38.283 38.487 -0.042 0.000 0.961 421 N HN 0.357 nan 8.380 nan 0.000 0.443 422 Q N 0.168 119.996 119.800 0.046 0.000 2.378 422 Q HA 0.103 4.446 4.340 0.004 0.000 0.205 422 Q C 0.352 176.393 176.000 0.068 0.000 0.954 422 Q CA 0.162 55.996 55.803 0.052 0.000 0.901 422 Q CB 0.071 28.846 28.738 0.062 0.000 0.981 422 Q HN 0.431 nan 8.270 nan 0.000 0.483 423 L N 1.834 123.111 121.223 0.091 0.000 2.439 423 L HA 0.035 4.377 4.340 0.004 0.000 0.269 423 L C 0.308 177.204 176.870 0.044 0.000 1.179 423 L CA -0.264 54.622 54.840 0.077 0.000 0.828 423 L CB 0.131 42.249 42.059 0.097 0.000 1.106 423 L HN 0.037 nan 8.230 nan 0.000 0.467 424 N N 0.483 119.200 118.700 0.029 0.000 2.492 424 N HA 0.020 4.763 4.740 0.004 0.000 0.260 424 N C 0.462 175.980 175.510 0.013 0.000 1.215 424 N CA 0.072 53.132 53.050 0.017 0.000 0.923 424 N CB 0.482 38.975 38.487 0.009 0.000 1.092 424 N HN 0.657 nan 8.380 nan 0.000 0.448 425 S N -1.212 114.493 115.700 0.009 0.000 3.402 425 S HA -0.236 4.237 4.470 0.004 0.000 0.329 425 S C -0.311 174.294 174.600 0.008 0.000 1.194 425 S CA 0.918 59.119 58.200 0.003 0.000 0.951 425 S CB -1.292 61.902 63.200 -0.011 0.000 0.975 425 S HN 0.833 nan 8.310 nan 0.000 0.574 426 A N 0.543 123.377 122.820 0.023 0.000 2.356 426 A HA 0.761 5.083 4.320 0.004 0.000 0.310 426 A C -0.297 177.302 177.584 0.025 0.000 1.075 426 A CA -0.632 51.425 52.037 0.034 0.000 0.746 426 A CB 1.218 20.256 19.000 0.063 0.000 1.221 426 A HN 0.072 nan 8.150 nan 0.000 0.443 427 K N 1.153 121.564 120.400 0.019 0.000 2.535 427 K HA 0.653 4.975 4.320 0.004 0.000 0.251 427 K C -1.083 175.498 176.600 -0.032 0.000 0.942 427 K CA -0.329 55.940 56.287 -0.031 0.000 0.798 427 K CB 2.026 34.493 32.500 -0.055 0.000 1.267 427 K HN 0.743 nan 8.250 nan 0.000 0.434 428 T N 1.004 115.491 114.554 -0.111 0.000 2.865 428 T HA 0.717 5.070 4.350 0.004 0.000 0.294 428 T C -1.368 173.137 174.700 -0.324 0.000 1.119 428 T CA -0.428 61.617 62.100 -0.093 0.000 1.007 428 T CB 0.737 69.626 68.868 0.035 0.000 1.225 428 T HN 0.327 nan 8.240 nan 0.000 0.515 429 Y N 0.190 120.419 120.300 -0.118 0.000 2.587 429 Y HA 0.696 5.249 4.550 0.004 0.000 0.337 429 Y C 0.468 176.317 175.900 -0.086 0.000 1.065 429 Y CA -1.106 56.919 58.100 -0.125 0.000 1.126 429 Y CB 1.629 39.974 38.460 -0.192 0.000 1.279 429 Y HN 0.740 nan 8.280 nan 0.000 0.489 430 A N 1.490 124.395 122.820 0.142 0.000 2.279 430 A HA 0.514 4.837 4.320 0.004 0.000 0.306 430 A C 0.002 177.666 177.584 0.133 0.000 1.300 430 A CA -0.419 51.677 52.037 0.098 0.000 0.925 430 A CB -0.671 18.317 19.000 -0.020 0.000 1.152 430 A HN 0.691 nan 8.150 nan 0.000 0.544 431 T N 0.542 115.174 114.554 0.130 0.000 2.929 431 T HA 0.711 5.063 4.350 0.004 0.000 0.284 431 T C -0.207 174.610 174.700 0.196 0.000 1.014 431 T CA -0.766 61.423 62.100 0.148 0.000 1.051 431 T CB 1.303 70.242 68.868 0.120 0.000 1.028 431 T HN 0.714 nan 8.240 nan 0.000 0.485 432 R N 1.040 121.632 120.500 0.153 0.000 2.574 432 R HA 0.517 4.860 4.340 0.004 0.000 0.288 432 R C -1.361 175.015 176.300 0.127 0.000 1.004 432 R CA -0.511 55.660 56.100 0.118 0.000 0.895 432 R CB 1.988 32.341 30.300 0.088 0.000 1.191 432 R HN 0.835 nan 8.270 nan 0.000 0.444 433 T N 5.294 119.922 114.554 0.123 0.000 2.779 433 T HA 0.440 4.793 4.350 0.004 0.000 0.280 433 T C -0.162 174.637 174.700 0.166 0.000 0.987 433 T CA -0.619 61.589 62.100 0.181 0.000 0.966 433 T CB 0.870 69.863 68.868 0.209 0.000 0.933 433 T HN 0.302 nan 8.240 nan 0.000 0.442 434 I N 4.187 124.886 120.570 0.215 0.000 2.353 434 I HA 0.448 4.621 4.170 0.004 0.000 0.293 434 I C -0.275 175.976 176.117 0.224 0.000 0.992 434 I CA -0.845 60.583 61.300 0.213 0.000 1.268 434 I CB 0.831 38.978 38.000 0.244 0.000 1.387 434 I HN 0.487 nan 8.210 nan 0.000 0.478 435 L N 6.299 127.650 121.223 0.214 0.000 2.362 435 L HA 0.515 4.857 4.340 0.004 0.000 0.271 435 L C -0.699 176.343 176.870 0.286 0.000 1.002 435 L CA -0.502 54.471 54.840 0.221 0.000 0.818 435 L CB 2.187 44.336 42.059 0.149 0.000 1.298 435 L HN 0.352 nan 8.230 nan 0.000 0.420 436 F N 2.996 123.001 119.950 0.092 0.000 2.482 436 F HA 0.581 5.110 4.527 0.004 0.000 0.331 436 F C -0.812 175.013 175.800 0.041 0.000 1.115 436 F CA -1.021 57.011 58.000 0.053 0.000 0.955 436 F CB 1.541 40.532 39.000 -0.016 0.000 1.136 436 F HN 0.283 nan 8.300 nan 0.000 0.452 437 L N 7.672 128.517 121.223 -0.630 0.000 2.342 437 L HA 0.411 4.753 4.340 0.004 0.000 0.285 437 L C 0.034 176.337 176.870 -0.946 0.000 1.095 437 L CA 0.070 54.574 54.840 -0.560 0.000 0.843 437 L CB -0.137 41.757 42.059 -0.274 0.000 1.201 437 L HN 0.618 nan 8.230 nan 0.000 0.445 438 R N 3.399 123.601 120.500 -0.497 0.000 2.774 438 R HA 0.054 4.397 4.340 0.004 0.000 0.269 438 R C 0.911 177.102 176.300 -0.183 0.000 1.068 438 R CA -0.237 55.721 56.100 -0.237 0.000 1.180 438 R CB 0.403 30.704 30.300 0.002 0.000 1.077 438 R HN 0.627 nan 8.270 nan 0.000 0.513 439 E N 1.123 121.299 120.200 -0.039 0.000 2.204 439 E HA -0.206 4.146 4.350 0.004 0.000 0.195 439 E C 0.992 177.592 176.600 -0.001 0.000 0.990 439 E CA 1.471 57.876 56.400 0.007 0.000 0.821 439 E CB -0.025 29.740 29.700 0.108 0.000 0.750 439 E HN 0.600 nan 8.360 nan 0.000 0.477 440 D N -0.552 119.849 120.400 0.002 0.000 2.378 440 D HA -0.039 4.604 4.640 0.004 0.000 0.227 440 D C 1.292 177.578 176.300 -0.023 0.000 1.012 440 D CA 0.895 54.895 54.000 0.000 0.000 0.905 440 D CB 0.024 40.832 40.800 0.014 0.000 0.895 440 D HN 0.209 nan 8.370 nan 0.000 0.532 441 G N -0.209 108.557 108.800 -0.056 0.000 2.176 441 G HA2 -0.257 3.706 3.960 0.004 0.000 0.253 441 G HA3 -0.257 3.706 3.960 0.004 0.000 0.253 441 G C 0.450 175.294 174.900 -0.092 0.000 0.979 441 G CA 0.605 45.659 45.100 -0.076 0.000 0.641 441 G HN 0.835 nan 8.290 nan 0.000 0.530 442 T N -0.895 113.612 114.554 -0.078 0.000 2.934 442 T HA 0.741 5.094 4.350 0.004 0.000 0.283 442 T C 0.433 175.070 174.700 -0.104 0.000 1.005 442 T CA -0.857 61.197 62.100 -0.077 0.000 1.041 442 T CB 2.157 71.008 68.868 -0.027 0.000 1.042 442 T HN 0.468 nan 8.240 nan 0.000 0.505 443 L N 1.958 123.116 121.223 -0.108 0.000 2.334 443 L HA 0.537 4.880 4.340 0.004 0.000 0.277 443 L C 0.424 177.302 176.870 0.014 0.000 1.075 443 L CA -0.815 53.970 54.840 -0.091 0.000 0.804 443 L CB 1.095 43.063 42.059 -0.150 0.000 1.174 443 L HN 0.828 nan 8.230 nan 0.000 0.438 444 K N 2.946 123.397 120.400 0.085 0.000 2.378 444 K HA 0.625 4.948 4.320 0.004 0.000 0.252 444 K C -2.897 173.831 176.600 0.213 0.000 0.931 444 K CA -1.926 54.453 56.287 0.154 0.000 0.794 444 K CB 2.170 34.763 32.500 0.156 0.000 1.181 444 K HN 0.124 nan 8.250 nan 0.000 0.425 445 P HA 0.006 nan 4.420 nan 0.000 0.285 445 P C 0.414 177.890 177.300 0.293 0.000 1.259 445 P CA -0.611 62.727 63.100 0.397 0.000 0.794 445 P CB 1.508 33.632 31.700 0.706 0.000 0.940 446 V N -0.197 119.863 119.914 0.244 0.000 3.612 446 V HA 0.729 4.852 4.120 0.004 0.000 0.268 446 V C 0.356 176.505 176.094 0.092 0.000 1.365 446 V CA 0.325 62.679 62.300 0.090 0.000 1.044 446 V CB -0.208 31.640 31.823 0.043 0.000 0.820 446 V HN 0.674 nan 8.190 nan 0.000 0.444 447 A N 0.043 123.021 122.820 0.263 0.000 2.594 447 A HA 0.811 5.134 4.320 0.004 0.000 0.296 447 A C -1.508 176.306 177.584 0.385 0.000 1.056 447 A CA -0.431 51.782 52.037 0.292 0.000 0.693 447 A CB 1.315 20.432 19.000 0.195 0.000 1.278 447 A HN 0.289 nan 8.150 nan 0.000 0.408 448 I N 1.091 121.890 120.570 0.381 0.000 2.466 448 I HA 0.407 4.579 4.170 0.004 0.000 0.289 448 I C -0.182 176.019 176.117 0.140 0.000 1.026 448 I CA -0.258 61.178 61.300 0.226 0.000 1.078 448 I CB 2.135 40.205 38.000 0.116 0.000 1.249 448 I HN 0.823 nan 8.210 nan 0.000 0.429 449 E N 7.061 127.322 120.200 0.101 0.000 2.134 449 E HA 0.482 4.834 4.350 0.004 0.000 0.278 449 E C -1.397 175.210 176.600 0.012 0.000 0.959 449 E CA -0.607 55.828 56.400 0.059 0.000 0.783 449 E CB 1.174 30.919 29.700 0.074 0.000 1.095 449 E HN 0.516 nan 8.360 nan 0.000 0.399 450 L N 4.026 125.185 121.223 -0.108 0.000 2.297 450 L HA 0.352 4.694 4.340 0.004 0.000 0.277 450 L C -0.505 176.320 176.870 -0.075 0.000 1.040 450 L CA -0.501 54.141 54.840 -0.330 0.000 0.867 450 L CB 1.271 42.728 42.059 -1.004 0.000 1.244 450 L HN 0.418 nan 8.230 nan 0.000 0.433 451 S N 3.801 119.586 115.700 0.141 0.000 2.565 451 S HA 0.762 5.234 4.470 0.004 0.000 0.290 451 S C -0.261 174.464 174.600 0.208 0.000 1.150 451 S CA -0.560 57.766 58.200 0.210 0.000 1.058 451 S CB 1.900 65.243 63.200 0.238 0.000 1.032 451 S HN 0.344 nan 8.310 nan 0.000 0.510 452 L N 3.350 124.654 121.223 0.134 0.000 2.370 452 L HA 0.578 4.921 4.340 0.004 0.000 0.266 452 L C -2.377 174.305 176.870 -0.315 0.000 1.002 452 L CA -2.482 52.304 54.840 -0.091 0.000 0.818 452 L CB 2.285 44.263 42.059 -0.135 0.000 1.325 452 L HN 0.387 nan 8.230 nan 0.000 0.418 453 P HA 0.239 nan 4.420 nan 0.000 0.277 453 P C -1.484 175.536 177.300 -0.466 0.000 1.240 453 P CA -0.243 62.761 63.100 -0.159 0.000 0.798 453 P CB 0.793 32.529 31.700 0.060 0.000 0.979 454 H N -0.835 118.303 119.070 0.114 0.000 2.759 454 H HA 0.547 5.105 4.556 0.004 0.000 0.354 454 H C -0.336 175.018 175.328 0.044 0.000 1.074 454 H CA -0.436 55.653 56.048 0.068 0.000 1.226 454 H CB 1.771 31.572 29.762 0.066 0.000 1.648 454 H HN 0.415 nan 8.280 nan 0.000 0.529 455 S N 1.500 117.272 115.700 0.121 0.000 2.556 455 S HA 0.771 5.244 4.470 0.004 0.000 0.271 455 S C -0.443 174.187 174.600 0.050 0.000 1.135 455 S CA -0.961 57.272 58.200 0.055 0.000 0.858 455 S CB 1.677 64.876 63.200 -0.001 0.000 1.114 455 S HN 0.850 nan 8.310 nan 0.000 0.468 456 A N 0.785 123.623 122.820 0.030 0.000 2.540 456 A HA 0.558 4.880 4.320 0.004 0.000 0.239 456 A C 1.541 179.135 177.584 0.017 0.000 1.061 456 A CA 0.455 52.506 52.037 0.023 0.000 0.758 456 A CB -1.290 17.717 19.000 0.012 0.000 0.991 456 A HN 2.647 nan 8.150 nan 0.000 0.502 457 G N 1.773 110.584 108.800 0.019 0.000 2.176 457 G HA2 -0.197 3.765 3.960 0.004 0.000 0.253 457 G HA3 -0.197 3.765 3.960 0.004 0.000 0.253 457 G C -0.039 174.873 174.900 0.020 0.000 0.979 457 G CA 0.282 45.391 45.100 0.015 0.000 0.641 457 G HN 0.869 nan 8.290 nan 0.000 0.530 458 D N 0.009 120.427 120.400 0.031 0.000 2.488 458 D HA 0.311 4.953 4.640 0.004 0.000 0.238 458 D C 1.821 178.141 176.300 0.033 0.000 1.138 458 D CA -0.012 54.009 54.000 0.035 0.000 0.873 458 D CB 0.825 41.663 40.800 0.062 0.000 1.183 458 D HN 0.207 nan 8.370 nan 0.000 0.458 459 L N 1.044 122.282 121.223 0.025 0.000 2.270 459 L HA -0.012 4.331 4.340 0.004 0.000 0.210 459 L C 1.384 178.271 176.870 0.029 0.000 1.104 459 L CA 0.456 55.310 54.840 0.024 0.000 0.804 459 L CB -0.056 42.013 42.059 0.017 0.000 0.937 459 L HN 0.190 nan 8.230 nan 0.000 0.450 460 S N -0.012 115.708 115.700 0.033 0.000 2.545 460 S HA 0.412 4.885 4.470 0.004 0.000 0.275 460 S C 0.941 175.577 174.600 0.061 0.000 1.299 460 S CA -0.137 58.086 58.200 0.037 0.000 1.048 460 S CB 1.644 64.858 63.200 0.023 0.000 0.938 460 S HN 0.232 nan 8.310 nan 0.000 0.496 461 A N 4.083 126.937 122.820 0.057 0.000 2.251 461 A HA 0.573 4.895 4.320 0.004 0.000 0.209 461 A C 1.068 178.704 177.584 0.087 0.000 1.187 461 A CA 0.319 52.395 52.037 0.066 0.000 0.823 461 A CB -0.675 18.353 19.000 0.046 0.000 0.846 461 A HN 1.147 nan 8.150 nan 0.000 0.486 462 A N 0.327 123.202 122.820 0.092 0.000 2.498 462 A HA 0.480 4.802 4.320 0.004 0.000 0.239 462 A C 0.430 178.137 177.584 0.205 0.000 1.068 462 A CA 0.482 52.588 52.037 0.116 0.000 0.766 462 A CB -0.138 18.901 19.000 0.064 0.000 1.003 462 A HN 1.302 nan 8.150 nan 0.000 0.497 463 V N 0.187 120.228 119.914 0.211 0.000 2.960 463 V HA 0.742 4.865 4.120 0.004 0.000 0.315 463 V C 0.265 176.526 176.094 0.279 0.000 1.087 463 V CA -0.754 61.697 62.300 0.253 0.000 0.982 463 V CB 1.359 33.242 31.823 0.101 0.000 1.039 463 V HN 0.850 nan 8.190 nan 0.000 0.437 464 S N 2.726 118.616 115.700 0.316 0.000 2.573 464 S HA 0.417 4.890 4.470 0.004 0.000 0.277 464 S C -0.129 174.540 174.600 0.115 0.000 1.346 464 S CA -0.251 58.089 58.200 0.233 0.000 1.034 464 S CB 0.131 63.481 63.200 0.250 0.000 0.879 464 S HN 1.062 nan 8.310 nan 0.000 0.528 465 Q N -0.676 119.143 119.800 0.032 0.000 2.575 465 Q HA 0.665 5.007 4.340 0.004 0.000 0.290 465 Q C -2.024 173.972 176.000 -0.007 0.000 0.963 465 Q CA -1.054 54.757 55.803 0.014 0.000 0.783 465 Q CB 1.166 29.915 28.738 0.018 0.000 1.467 465 Q HN 0.367 nan 8.270 nan 0.000 0.402 466 V N 1.296 121.230 119.914 0.032 0.000 2.435 466 V HA 0.559 4.681 4.120 0.004 0.000 0.290 466 V C -0.511 175.633 176.094 0.083 0.000 1.030 466 V CA -0.597 61.739 62.300 0.060 0.000 0.881 466 V CB 1.566 33.433 31.823 0.074 0.000 0.983 466 V HN 0.612 nan 8.190 nan 0.000 0.445 467 V N 6.151 126.146 119.914 0.136 0.000 2.540 467 V HA 0.549 4.672 4.120 0.004 0.000 0.302 467 V C -0.256 176.024 176.094 0.311 0.000 1.035 467 V CA -0.541 61.887 62.300 0.214 0.000 0.873 467 V CB 1.762 33.735 31.823 0.250 0.000 0.992 467 V HN 0.640 nan 8.190 nan 0.000 0.428 468 L N 4.827 126.135 121.223 0.141 0.000 2.334 468 L HA 0.607 4.950 4.340 0.004 0.000 0.270 468 L C -2.414 174.111 176.870 -0.576 0.000 1.018 468 L CA -2.117 52.645 54.840 -0.131 0.000 0.811 468 L CB 1.993 43.979 42.059 -0.122 0.000 1.271 468 L HN 0.387 nan 8.230 nan 0.000 0.443 469 P HA 0.199 nan 4.420 nan 0.000 0.267 469 P C -1.223 175.619 177.300 -0.763 0.000 1.200 469 P CA -0.035 62.037 63.100 -1.714 0.000 0.772 469 P CB 0.748 31.738 31.700 -1.183 0.000 0.855 470 A N 2.389 124.850 122.820 -0.597 0.000 2.566 470 A HA 0.404 4.727 4.320 0.004 0.000 0.297 470 A C 0.221 177.725 177.584 -0.133 0.000 1.059 470 A CA -0.567 51.326 52.037 -0.239 0.000 0.691 470 A CB 1.294 20.227 19.000 -0.113 0.000 1.282 470 A HN 0.423 nan 8.150 nan 0.000 0.401 471 K N 0.323 120.662 120.400 -0.101 0.000 2.367 471 K HA 0.177 4.500 4.320 0.004 0.000 0.195 471 K C -0.063 176.498 176.600 -0.065 0.000 1.060 471 K CA 0.636 56.882 56.287 -0.068 0.000 1.022 471 K CB 0.673 33.131 32.500 -0.070 0.000 0.894 471 K HN 0.788 nan 8.250 nan 0.000 0.540 472 E N -0.092 120.070 120.200 -0.063 0.000 2.299 472 E HA 0.462 4.814 4.350 0.004 0.000 0.265 472 E C -0.118 176.450 176.600 -0.053 0.000 0.911 472 E CA -0.696 55.667 56.400 -0.062 0.000 0.789 472 E CB 1.951 31.620 29.700 -0.052 0.000 1.246 472 E HN 0.153 nan 8.360 nan 0.000 0.427 473 G N -0.040 108.725 108.800 -0.059 0.000 2.698 473 G HA2 -0.295 3.668 3.960 0.004 0.000 0.233 473 G HA3 -0.295 3.668 3.960 0.004 0.000 0.233 473 G C 0.651 175.526 174.900 -0.043 0.000 1.352 473 G CA -0.233 44.843 45.100 -0.041 0.000 0.879 473 G HN 0.525 nan 8.290 nan 0.000 0.567 474 V N 0.385 120.285 119.914 -0.023 0.000 2.490 474 V HA -0.096 4.027 4.120 0.004 0.000 0.250 474 V C 2.654 178.742 176.094 -0.011 0.000 1.061 474 V CA 3.336 65.612 62.300 -0.039 0.000 1.064 474 V CB -0.594 31.200 31.823 -0.049 0.000 0.670 474 V HN 0.753 nan 8.190 nan 0.000 0.461 475 E N 0.647 120.858 120.200 0.018 0.000 2.110 475 E HA -0.157 4.195 4.350 0.004 0.000 0.193 475 E C 2.381 179.022 176.600 0.069 0.000 0.988 475 E CA 1.506 57.933 56.400 0.046 0.000 0.804 475 E CB -0.390 29.326 29.700 0.026 0.000 0.745 475 E HN 0.833 nan 8.360 nan 0.000 0.458 476 S N -0.407 115.312 115.700 0.032 0.000 2.402 476 S HA -0.140 4.333 4.470 0.004 0.000 0.229 476 S C 2.022 176.674 174.600 0.087 0.000 1.021 476 S CA 1.454 59.692 58.200 0.062 0.000 0.974 476 S CB -0.598 62.592 63.200 -0.017 0.000 0.800 476 S HN 0.154 nan 8.310 nan 0.000 0.484 477 T N 2.761 117.333 114.554 0.031 0.000 2.777 477 T HA 0.155 4.507 4.350 0.004 0.000 0.266 477 T C 1.727 176.488 174.700 0.102 0.000 1.040 477 T CA 1.432 63.568 62.100 0.060 0.000 1.141 477 T CB -0.466 68.418 68.868 0.027 0.000 0.868 477 T HN 0.411 nan 8.240 nan 0.000 0.444 478 I N 0.213 120.839 120.570 0.094 0.000 2.226 478 I HA -0.168 4.004 4.170 0.004 0.000 0.245 478 I C 2.463 178.683 176.117 0.171 0.000 1.100 478 I CA 1.227 62.600 61.300 0.123 0.000 1.374 478 I CB -0.316 37.752 38.000 0.114 0.000 1.057 478 I HN 0.457 nan 8.210 nan 0.000 0.413 479 W N 1.663 122.968 121.300 0.007 0.000 2.381 479 W HA -0.242 4.421 4.660 0.004 0.000 0.301 479 W C 2.314 178.819 176.519 -0.024 0.000 1.205 479 W CA 1.089 58.423 57.345 -0.018 0.000 1.285 479 W CB -0.169 29.264 29.460 -0.045 0.000 1.133 479 W HN 0.148 nan 8.180 nan 0.000 0.521 480 L N 1.559 122.761 121.223 -0.034 0.000 2.046 480 L HA -0.193 4.149 4.340 0.004 0.000 0.208 480 L C 2.479 179.356 176.870 0.011 0.000 1.077 480 L CA 1.949 56.744 54.840 -0.074 0.000 0.747 480 L CB -1.148 40.964 42.059 0.090 0.000 0.896 480 L HN -0.028 nan 8.230 nan 0.000 0.432 481 L N -0.664 120.600 121.223 0.069 0.000 2.046 481 L HA -0.181 4.162 4.340 0.004 0.000 0.208 481 L C 2.705 179.524 176.870 -0.085 0.000 1.077 481 L CA 1.146 55.972 54.840 -0.024 0.000 0.747 481 L CB -0.983 41.114 42.059 0.063 0.000 0.896 481 L HN 0.387 nan 8.230 nan 0.000 0.432 482 A N 0.229 123.032 122.820 -0.029 0.000 1.908 482 A HA -0.245 4.078 4.320 0.004 0.000 0.218 482 A C 2.334 179.786 177.584 -0.220 0.000 1.181 482 A CA 1.836 53.848 52.037 -0.043 0.000 0.627 482 A CB -0.387 18.534 19.000 -0.132 0.000 0.818 482 A HN 0.338 nan 8.150 nan 0.000 0.445 483 K N -0.435 119.645 120.400 -0.533 0.000 2.057 483 K HA -0.083 4.239 4.320 0.004 0.000 0.207 483 K C 2.324 178.830 176.600 -0.157 0.000 1.049 483 K CA 1.133 57.072 56.287 -0.580 0.000 0.931 483 K CB -0.344 31.546 32.500 -1.017 0.000 0.714 483 K HN 0.457 nan 8.250 nan 0.000 0.440 484 A N 0.748 123.481 122.820 -0.145 0.000 1.902 484 A HA -0.173 4.149 4.320 0.004 0.000 0.217 484 A C 1.883 179.348 177.584 -0.199 0.000 1.181 484 A CA 1.301 53.231 52.037 -0.178 0.000 0.623 484 A CB -0.744 17.994 19.000 -0.437 0.000 0.818 484 A HN 0.256 nan 8.150 nan 0.000 0.443 485 Y N -0.192 120.075 120.300 -0.054 0.000 2.224 485 Y HA -0.155 4.397 4.550 0.004 0.000 0.289 485 Y C 2.607 178.486 175.900 -0.035 0.000 1.146 485 Y CA 1.209 59.298 58.100 -0.017 0.000 1.182 485 Y CB -0.789 37.707 38.460 0.060 0.000 0.983 485 Y HN 0.093 nan 8.280 nan 0.000 0.524 486 V N -0.101 119.895 119.914 0.137 0.000 2.261 486 V HA -0.292 3.830 4.120 0.004 0.000 0.246 486 V C 2.199 178.355 176.094 0.103 0.000 1.047 486 V CA 1.525 63.914 62.300 0.147 0.000 1.015 486 V CB -0.577 31.404 31.823 0.263 0.000 0.642 486 V HN 0.322 nan 8.190 nan 0.000 0.446 487 I N -0.249 120.392 120.570 0.119 0.000 2.493 487 I HA -0.127 4.046 4.170 0.004 0.000 0.254 487 I C 2.430 178.550 176.117 0.006 0.000 1.160 487 I CA 1.165 62.514 61.300 0.082 0.000 1.445 487 I CB -1.129 36.938 38.000 0.112 0.000 1.086 487 I HN 0.168 nan 8.210 nan 0.000 0.433 488 V N 1.441 121.334 119.914 -0.035 0.000 2.295 488 V HA -0.293 3.830 4.120 0.004 0.000 0.246 488 V C 2.183 178.219 176.094 -0.095 0.000 1.049 488 V CA 1.969 64.240 62.300 -0.048 0.000 1.024 488 V CB -0.912 30.881 31.823 -0.050 0.000 0.648 488 V HN 0.482 nan 8.190 nan 0.000 0.447 489 N N -0.057 118.474 118.700 -0.282 0.000 2.069 489 N HA -0.251 4.491 4.740 0.004 0.000 0.191 489 N C 1.684 176.895 175.510 -0.499 0.000 1.031 489 N CA 1.693 54.304 53.050 -0.732 0.000 0.852 489 N CB -0.196 37.670 38.487 -1.034 0.000 1.018 489 N HN 0.564 nan 8.380 nan 0.000 0.423 490 D N 0.014 120.247 120.400 -0.279 0.000 2.117 490 D HA -0.113 4.529 4.640 0.004 0.000 0.197 490 D C 2.039 178.438 176.300 0.163 0.000 0.987 490 D CA 0.915 54.911 54.000 -0.007 0.000 0.829 490 D CB -0.014 40.882 40.800 0.160 0.000 0.961 490 D HN 0.022 nan 8.370 nan 0.000 0.460 491 S N -1.448 114.344 115.700 0.154 0.000 2.406 491 S HA -0.102 4.371 4.470 0.004 0.000 0.228 491 S C 2.095 176.938 174.600 0.403 0.000 1.020 491 S CA 0.935 59.304 58.200 0.282 0.000 0.965 491 S CB -0.525 62.806 63.200 0.218 0.000 0.798 491 S HN 0.486 nan 8.310 nan 0.000 0.488 492 C N 0.341 119.851 119.300 0.350 0.000 2.453 492 C HA 0.051 4.513 4.460 0.004 0.000 0.277 492 C C 2.291 177.419 174.990 0.229 0.000 1.262 492 C CA 0.775 59.988 59.018 0.326 0.000 1.718 492 C CB -1.689 26.293 27.740 0.402 0.000 2.031 492 C HN 0.791 nan 8.230 nan 0.000 0.480 493 Y N 0.546 120.950 120.300 0.173 0.000 2.181 493 Y HA -0.213 4.339 4.550 0.004 0.000 0.288 493 Y C 2.845 178.853 175.900 0.180 0.000 1.146 493 Y CA 2.220 60.419 58.100 0.165 0.000 1.164 493 Y CB -0.734 37.849 38.460 0.205 0.000 0.982 493 Y HN 0.496 nan 8.280 nan 0.000 0.515 494 H N -0.345 118.897 119.070 0.287 0.000 2.290 494 H HA -0.237 4.322 4.556 0.004 0.000 0.298 494 H C 2.075 177.478 175.328 0.124 0.000 1.087 494 H CA 2.168 58.338 56.048 0.204 0.000 1.291 494 H CB -0.128 29.740 29.762 0.176 0.000 1.369 494 H HN 0.388 nan 8.280 nan 0.000 0.492 495 Q N 0.671 120.443 119.800 -0.046 0.000 2.079 495 Q HA -0.020 4.322 4.340 0.004 0.000 0.200 495 Q C 2.616 178.530 176.000 -0.144 0.000 0.974 495 Q CA 1.458 57.161 55.803 -0.166 0.000 0.840 495 Q CB -0.200 28.331 28.738 -0.344 0.000 0.898 495 Q HN 0.564 nan 8.270 nan 0.000 0.430 496 L N -1.098 120.032 121.223 -0.156 0.000 2.249 496 L HA 0.016 4.359 4.340 0.004 0.000 0.207 496 L C 1.800 178.633 176.870 -0.061 0.000 1.090 496 L CA 0.376 55.154 54.840 -0.103 0.000 0.802 496 L CB -0.124 41.843 42.059 -0.154 0.000 0.947 496 L HN 0.279 nan 8.230 nan 0.000 0.453 497 M N -1.896 117.573 119.600 -0.219 0.000 3.101 497 M HA 0.141 4.623 4.480 0.004 0.000 0.236 497 M C 2.371 178.575 176.300 -0.159 0.000 1.538 497 M CA 0.740 55.855 55.300 -0.308 0.000 1.309 497 M CB -0.935 31.141 32.600 -0.872 0.000 1.141 497 M HN -0.112 nan 8.290 nan 0.000 0.579 498 S N 0.300 115.928 115.700 -0.120 0.000 2.370 498 S HA -0.152 4.321 4.470 0.004 0.000 0.226 498 S C 1.837 176.476 174.600 0.065 0.000 1.033 498 S CA 1.465 59.698 58.200 0.054 0.000 1.011 498 S CB -0.514 62.784 63.200 0.163 0.000 0.852 498 S HN 0.496 nan 8.310 nan 0.000 0.457 499 H N -0.872 118.097 119.070 -0.167 0.000 2.283 499 H HA -0.025 4.533 4.556 0.004 0.000 0.323 499 H C 2.182 177.553 175.328 0.072 0.000 1.088 499 H CA 0.698 56.700 56.048 -0.078 0.000 1.511 499 H CB -0.482 29.118 29.762 -0.271 0.000 1.473 499 H HN 0.481 nan 8.280 nan 0.000 0.564 500 W N 1.535 122.659 121.300 -0.293 0.000 2.332 500 W HA -0.243 4.420 4.660 0.004 0.000 0.321 500 W C 2.161 178.590 176.519 -0.150 0.000 1.219 500 W CA 1.444 58.594 57.345 -0.326 0.000 1.277 500 W CB -0.641 28.627 29.460 -0.321 0.000 1.161 500 W HN 0.375 nan 8.180 nan 0.000 0.476 501 L N 2.242 123.303 121.223 -0.271 0.000 2.027 501 L HA -0.179 4.164 4.340 0.004 0.000 0.206 501 L C 1.934 178.629 176.870 -0.290 0.000 1.074 501 L CA 2.237 56.850 54.840 -0.379 0.000 0.745 501 L CB -1.368 40.608 42.059 -0.137 0.000 0.898 501 L HN -0.118 nan 8.230 nan 0.000 0.433 502 N N -1.231 117.431 118.700 -0.063 0.000 2.457 502 N HA -0.059 4.684 4.740 0.004 0.000 0.180 502 N C 1.450 177.037 175.510 0.128 0.000 1.050 502 N CA 1.251 54.381 53.050 0.133 0.000 0.906 502 N CB -0.120 38.506 38.487 0.231 0.000 0.968 502 N HN 0.687 nan 8.380 nan 0.000 0.445 503 T N -2.626 111.936 114.554 0.014 0.000 3.571 503 T HA 0.084 4.437 4.350 0.004 0.000 0.217 503 T C 1.599 176.193 174.700 -0.178 0.000 0.925 503 T CA 0.073 62.180 62.100 0.012 0.000 1.376 503 T CB -0.338 68.625 68.868 0.159 0.000 1.375 503 T HN 0.006 nan 8.240 nan 0.000 0.404 504 H N 1.726 120.565 119.070 -0.384 0.000 2.265 504 H HA -0.073 4.486 4.556 0.004 0.000 0.293 504 H C 2.658 177.576 175.328 -0.684 0.000 1.089 504 H CA 2.152 57.851 56.048 -0.582 0.000 1.244 504 H CB -0.586 28.644 29.762 -0.887 0.000 1.355 504 H HN 0.588 nan 8.280 nan 0.000 0.485 505 A N 0.900 123.178 122.820 -0.903 0.000 1.929 505 A HA 0.077 4.399 4.320 0.004 0.000 0.216 505 A C 2.637 179.948 177.584 -0.456 0.000 1.176 505 A CA 1.248 52.829 52.037 -0.761 0.000 0.628 505 A CB -0.599 17.785 19.000 -1.028 0.000 0.816 505 A HN 0.446 nan 8.150 nan 0.000 0.444 506 A N -1.192 121.429 122.820 -0.332 0.000 1.969 506 A HA -0.035 4.288 4.320 0.004 0.000 0.218 506 A C 2.093 179.806 177.584 0.215 0.000 1.169 506 A CA 2.042 54.040 52.037 -0.065 0.000 0.635 506 A CB -0.386 18.671 19.000 0.095 0.000 0.810 506 A HN 0.503 nan 8.150 nan 0.000 0.445 507 M N -0.299 119.386 119.600 0.142 0.000 2.287 507 M HA 0.048 4.530 4.480 0.004 0.000 0.266 507 M C 1.761 178.139 176.300 0.130 0.000 1.079 507 M CA 1.797 57.274 55.300 0.295 0.000 1.146 507 M CB -0.435 32.274 32.600 0.182 0.000 1.374 507 M HN 0.544 nan 8.290 nan 0.000 0.435 508 E N -0.107 120.070 120.200 -0.039 0.000 2.097 508 E HA -0.197 4.155 4.350 0.004 0.000 0.196 508 E C -1.001 175.546 176.600 -0.088 0.000 1.000 508 E CA 1.530 57.886 56.400 -0.072 0.000 0.804 508 E CB -0.883 28.779 29.700 -0.064 0.000 0.740 508 E HN 0.342 nan 8.360 nan 0.000 0.454 509 P HA -0.148 nan 4.420 nan 0.000 0.216 509 P C 0.704 177.915 177.300 -0.148 0.000 1.150 509 P CA 1.247 64.227 63.100 -0.200 0.000 0.837 509 P CB -0.136 31.200 31.700 -0.607 0.000 0.786 510 F N -0.998 119.002 119.950 0.084 0.000 2.186 510 F HA -0.123 4.406 4.527 0.004 0.000 0.299 510 F C 2.362 178.136 175.800 -0.044 0.000 1.090 510 F CA 0.832 58.911 58.000 0.133 0.000 1.307 510 F CB -1.782 37.395 39.000 0.295 0.000 1.019 510 F HN -0.269 nan 8.300 nan 0.000 0.489 511 V N 0.637 120.399 119.914 -0.253 0.000 2.255 511 V HA -0.319 3.804 4.120 0.004 0.000 0.247 511 V C 2.345 178.457 176.094 0.029 0.000 1.051 511 V CA 2.009 64.016 62.300 -0.488 0.000 1.018 511 V CB -0.737 30.867 31.823 -0.365 0.000 0.641 511 V HN 0.276 nan 8.190 nan 0.000 0.445 512 I N 0.491 121.095 120.570 0.056 0.000 2.179 512 I HA -0.243 3.929 4.170 0.004 0.000 0.242 512 I C 2.707 178.886 176.117 0.104 0.000 1.088 512 I CA 1.595 62.927 61.300 0.053 0.000 1.357 512 I CB -0.674 37.177 38.000 -0.249 0.000 1.051 512 I HN 0.281 nan 8.210 nan 0.000 0.409 513 A N 0.306 123.269 122.820 0.238 0.000 1.908 513 A HA -0.230 4.092 4.320 0.004 0.000 0.218 513 A C 2.384 180.323 177.584 0.592 0.000 1.181 513 A CA 2.575 54.866 52.037 0.424 0.000 0.627 513 A CB -1.171 18.006 19.000 0.295 0.000 0.818 513 A HN 0.421 nan 8.150 nan 0.000 0.445 514 T N -0.824 114.070 114.554 0.568 0.000 2.708 514 T HA -0.144 4.208 4.350 0.004 0.000 0.266 514 T C 1.827 176.588 174.700 0.101 0.000 1.037 514 T CA 1.530 63.856 62.100 0.377 0.000 1.146 514 T CB -0.488 68.578 68.868 0.330 0.000 0.865 514 T HN 0.628 nan 8.240 nan 0.000 0.435 515 H N 0.935 120.013 119.070 0.014 0.000 2.423 515 H HA 0.117 4.675 4.556 0.004 0.000 0.297 515 H C 2.544 177.779 175.328 -0.155 0.000 1.075 515 H CA 0.952 56.879 56.048 -0.203 0.000 1.342 515 H CB 0.021 29.151 29.762 -1.053 0.000 1.395 515 H HN 0.296 nan 8.280 nan 0.000 0.530 516 R N -0.436 120.071 120.500 0.012 0.000 2.148 516 R HA -0.066 4.276 4.340 0.004 0.000 0.227 516 R C 1.216 177.350 176.300 -0.277 0.000 1.103 516 R CA 0.945 56.990 56.100 -0.093 0.000 0.983 516 R CB 0.204 30.468 30.300 -0.059 0.000 0.874 516 R HN 0.453 nan 8.270 nan 0.000 0.451 517 H N -1.643 117.528 119.070 0.168 0.000 3.400 517 H HA 0.253 4.811 4.556 0.004 0.000 0.251 517 H C -0.086 175.279 175.328 0.060 0.000 1.040 517 H CA 0.010 56.157 56.048 0.165 0.000 1.175 517 H CB 0.907 30.854 29.762 0.308 0.000 1.487 517 H HN -0.037 nan 8.280 nan 0.000 0.505 518 L N 1.900 123.166 121.223 0.072 0.000 2.287 518 L HA 0.267 4.609 4.340 0.004 0.000 0.287 518 L C 0.706 177.524 176.870 -0.087 0.000 1.022 518 L CA -0.486 54.285 54.840 -0.115 0.000 0.814 518 L CB 1.938 43.814 42.059 -0.305 0.000 1.217 518 L HN -0.028 nan 8.230 nan 0.000 0.420 519 S N 1.402 117.028 115.700 -0.125 0.000 2.573 519 S HA 0.049 4.521 4.470 0.004 0.000 0.277 519 S C 1.459 175.717 174.600 -0.570 0.000 1.346 519 S CA -0.501 57.541 58.200 -0.262 0.000 1.034 519 S CB 1.256 64.324 63.200 -0.219 0.000 0.879 519 S HN 0.470 nan 8.310 nan 0.000 0.528 520 V N 4.115 123.550 119.914 -0.798 0.000 2.546 520 V HA -0.170 3.953 4.120 0.004 0.000 0.254 520 V C 1.913 177.718 176.094 -0.480 0.000 1.076 520 V CA 1.920 63.600 62.300 -1.033 0.000 1.087 520 V CB -1.233 30.320 31.823 -0.449 0.000 0.674 520 V HN 0.819 nan 8.190 nan 0.000 0.470 521 L N -0.675 120.327 121.223 -0.369 0.000 2.376 521 L HA 0.044 4.386 4.340 0.004 0.000 0.219 521 L C 1.698 178.488 176.870 -0.133 0.000 1.133 521 L CA 0.665 55.371 54.840 -0.223 0.000 0.816 521 L CB -0.700 41.229 42.059 -0.216 0.000 0.933 521 L HN 0.449 nan 8.230 nan 0.000 0.449 522 H N 1.983 120.938 119.070 -0.192 0.000 2.683 522 H HA 0.057 4.616 4.556 0.004 0.000 0.339 522 H C -1.567 173.698 175.328 -0.106 0.000 1.081 522 H CA -1.656 54.317 56.048 -0.124 0.000 1.432 522 H CB 1.725 31.435 29.762 -0.086 0.000 1.462 522 H HN -0.118 nan 8.280 nan 0.000 0.557 523 P HA -0.165 nan 4.420 nan 0.000 0.218 523 P C 1.482 178.893 177.300 0.185 0.000 1.148 523 P CA 0.919 63.864 63.100 -0.260 0.000 0.822 523 P CB 0.504 31.586 31.700 -1.030 0.000 0.784 524 I N -2.016 118.776 120.570 0.370 0.000 2.716 524 I HA -0.141 4.032 4.170 0.004 0.000 0.259 524 I C 2.537 178.634 176.117 -0.034 0.000 1.172 524 I CA 0.634 62.012 61.300 0.130 0.000 1.478 524 I CB -1.637 36.349 38.000 -0.022 0.000 1.104 524 I HN -0.094 nan 8.210 nan 0.000 0.439 525 Y N 2.643 122.881 120.300 -0.103 0.000 2.145 525 Y HA -0.244 4.309 4.550 0.004 0.000 0.286 525 Y C 2.528 178.356 175.900 -0.120 0.000 1.145 525 Y CA 1.906 59.910 58.100 -0.161 0.000 1.148 525 Y CB -0.109 38.277 38.460 -0.124 0.000 0.981 525 Y HN 0.032 nan 8.280 nan 0.000 0.507 526 K N -0.508 120.026 120.400 0.224 0.000 2.097 526 K HA -0.169 4.154 4.320 0.004 0.000 0.206 526 K C 1.930 178.453 176.600 -0.129 0.000 1.049 526 K CA 1.403 57.778 56.287 0.148 0.000 0.933 526 K CB -0.377 32.337 32.500 0.357 0.000 0.717 526 K HN 0.294 nan 8.250 nan 0.000 0.442 527 L N 0.996 122.111 121.223 -0.181 0.000 2.056 527 L HA -0.100 4.242 4.340 0.004 0.000 0.207 527 L C 1.762 178.496 176.870 -0.225 0.000 1.078 527 L CA 1.566 56.187 54.840 -0.365 0.000 0.749 527 L CB -0.058 41.717 42.059 -0.473 0.000 0.901 527 L HN 0.101 nan 8.230 nan 0.000 0.433 528 L N -1.538 119.521 121.223 -0.273 0.000 2.298 528 L HA -0.019 4.323 4.340 0.004 0.000 0.209 528 L C 2.392 178.825 176.870 -0.728 0.000 1.084 528 L CA 1.055 55.679 54.840 -0.359 0.000 0.816 528 L CB -0.927 40.945 42.059 -0.312 0.000 0.967 528 L HN 0.377 nan 8.230 nan 0.000 0.460 529 T N -2.509 111.611 114.554 -0.723 0.000 2.881 529 T HA -0.044 4.308 4.350 0.004 0.000 0.270 529 T C -0.584 173.825 174.700 -0.485 0.000 1.068 529 T CA 0.496 62.156 62.100 -0.734 0.000 1.131 529 T CB -1.506 66.917 68.868 -0.741 0.000 0.871 529 T HN 0.130 nan 8.240 nan 0.000 0.479 530 P HA -0.101 nan 4.420 nan 0.000 0.219 530 P C 1.133 178.136 177.300 -0.496 0.000 1.146 530 P CA 1.077 63.889 63.100 -0.480 0.000 0.808 530 P CB -0.252 31.064 31.700 -0.639 0.000 0.779 531 H N -2.866 116.048 119.070 -0.260 0.000 2.556 531 H HA 0.064 4.623 4.556 0.004 0.000 0.268 531 H C 0.511 175.868 175.328 0.048 0.000 0.996 531 H CA 0.763 56.732 56.048 -0.130 0.000 1.157 531 H CB -0.095 29.591 29.762 -0.127 0.000 1.355 531 H HN 0.283 nan 8.280 nan 0.000 0.597 532 Y N 0.025 120.359 120.300 0.057 0.000 2.467 532 Y HA 0.188 4.741 4.550 0.004 0.000 0.250 532 Y C 1.344 177.277 175.900 0.054 0.000 1.155 532 Y CA -0.921 57.225 58.100 0.077 0.000 1.249 532 Y CB 0.040 38.570 38.460 0.116 0.000 1.146 532 Y HN -0.069 nan 8.280 nan 0.000 0.524 533 R N 2.260 122.847 120.500 0.145 0.000 2.480 533 R HA -0.095 4.247 4.340 0.004 0.000 0.303 533 R C 0.430 176.788 176.300 0.098 0.000 0.985 533 R CA 0.715 56.876 56.100 0.103 0.000 1.051 533 R CB -0.093 30.230 30.300 0.037 0.000 0.935 533 R HN 0.357 nan 8.270 nan 0.000 0.410 534 N N 1.515 120.278 118.700 0.105 0.000 2.936 534 N HA -0.283 4.459 4.740 0.004 0.000 0.236 534 N C 0.445 176.006 175.510 0.085 0.000 0.930 534 N CA 1.649 54.757 53.050 0.097 0.000 0.966 534 N CB -1.441 37.115 38.487 0.115 0.000 1.090 534 N HN 0.858 nan 8.380 nan 0.000 0.592 535 N N -0.541 118.205 118.700 0.077 0.000 2.135 535 N HA -0.033 4.710 4.740 0.004 0.000 0.186 535 N C 1.698 177.241 175.510 0.056 0.000 1.027 535 N CA 1.294 54.367 53.050 0.038 0.000 0.849 535 N CB -0.078 38.423 38.487 0.024 0.000 1.002 535 N HN 0.333 nan 8.380 nan 0.000 0.425 536 M N 0.439 120.066 119.600 0.046 0.000 2.159 536 M HA -0.155 4.328 4.480 0.004 0.000 0.263 536 M C 1.923 178.237 176.300 0.023 0.000 1.063 536 M CA 1.209 56.521 55.300 0.019 0.000 1.110 536 M CB -0.432 32.152 32.600 -0.027 0.000 1.374 536 M HN 0.238 nan 8.290 nan 0.000 0.411 537 N N 1.279 119.996 118.700 0.029 0.000 2.039 537 N HA -0.152 4.590 4.740 0.004 0.000 0.193 537 N C 1.538 177.093 175.510 0.074 0.000 1.044 537 N CA 1.426 54.495 53.050 0.033 0.000 0.847 537 N CB -0.253 38.260 38.487 0.044 0.000 1.030 537 N HN 0.335 nan 8.380 nan 0.000 0.422 538 I N 0.344 120.983 120.570 0.115 0.000 2.208 538 I HA -0.314 3.859 4.170 0.004 0.000 0.245 538 I C 1.333 177.567 176.117 0.196 0.000 1.097 538 I CA 1.381 62.778 61.300 0.162 0.000 1.363 538 I CB -0.250 37.886 38.000 0.227 0.000 1.051 538 I HN 0.189 nan 8.210 nan 0.000 0.413 539 N N 1.337 120.177 118.700 0.233 0.000 2.120 539 N HA -0.148 4.595 4.740 0.004 0.000 0.188 539 N C 1.848 177.495 175.510 0.229 0.000 1.024 539 N CA 1.691 54.936 53.050 0.325 0.000 0.852 539 N CB -0.611 38.044 38.487 0.280 0.000 1.003 539 N HN 0.526 nan 8.380 nan 0.000 0.424 540 A N 0.806 123.708 122.820 0.136 0.000 1.902 540 A HA -0.039 4.284 4.320 0.004 0.000 0.217 540 A C 2.296 179.883 177.584 0.006 0.000 1.181 540 A CA 0.952 53.066 52.037 0.128 0.000 0.623 540 A CB -0.776 18.288 19.000 0.107 0.000 0.818 540 A HN 0.232 nan 8.150 nan 0.000 0.443 541 L N -0.761 120.449 121.223 -0.022 0.000 2.131 541 L HA -0.183 4.160 4.340 0.004 0.000 0.210 541 L C 3.036 179.821 176.870 -0.143 0.000 1.092 541 L CA 0.949 55.722 54.840 -0.113 0.000 0.759 541 L CB -0.476 41.557 42.059 -0.043 0.000 0.903 541 L HN 0.439 nan 8.230 nan 0.000 0.435 542 A N 0.088 122.875 122.820 -0.056 0.000 1.898 542 A HA -0.172 4.150 4.320 0.004 0.000 0.216 542 A C 2.392 179.859 177.584 -0.194 0.000 1.181 542 A CA 1.226 53.188 52.037 -0.126 0.000 0.620 542 A CB -0.407 18.545 19.000 -0.080 0.000 0.819 542 A HN 0.304 nan 8.150 nan 0.000 0.442 543 R N -0.773 119.678 120.500 -0.081 0.000 2.120 543 R HA -0.174 4.169 4.340 0.004 0.000 0.234 543 R C 2.453 178.646 176.300 -0.178 0.000 1.123 543 R CA 1.593 57.684 56.100 -0.014 0.000 0.975 543 R CB -0.264 30.172 30.300 0.228 0.000 0.866 543 R HN 0.794 nan 8.270 nan 0.000 0.446 544 Q N -0.313 119.147 119.800 -0.568 0.000 2.137 544 Q HA -0.035 4.308 4.340 0.004 0.000 0.198 544 Q C 0.935 176.697 176.000 -0.398 0.000 0.960 544 Q CA 1.448 56.720 55.803 -0.884 0.000 0.847 544 Q CB 0.407 28.349 28.738 -1.326 0.000 0.915 544 Q HN 0.148 nan 8.270 nan 0.000 0.448 545 S N -0.965 114.561 115.700 -0.290 0.000 2.628 545 S HA 0.108 4.580 4.470 0.004 0.000 0.246 545 S C 1.009 175.516 174.600 -0.155 0.000 1.062 545 S CA -0.312 57.774 58.200 -0.189 0.000 1.028 545 S CB 0.474 63.580 63.200 -0.157 0.000 0.985 545 S HN 0.234 nan 8.310 nan 0.000 0.551 546 L N 2.074 123.184 121.223 -0.188 0.000 2.262 546 L HA 0.474 4.817 4.340 0.004 0.000 0.197 546 L C 1.327 178.042 176.870 -0.258 0.000 1.073 546 L CA 1.271 55.992 54.840 -0.199 0.000 0.800 546 L CB -0.059 41.867 42.059 -0.223 0.000 0.987 546 L HN 0.402 nan 8.230 nan 0.000 0.470 547 I N -1.602 118.765 120.570 -0.337 0.000 3.974 547 I HA 0.248 4.420 4.170 0.004 0.000 0.334 547 I C 0.131 176.099 176.117 -0.248 0.000 1.437 547 I CA -0.621 60.450 61.300 -0.381 0.000 1.113 547 I CB -0.586 37.018 38.000 -0.660 0.000 1.063 547 I HN 0.191 nan 8.210 nan 0.000 0.400 548 N N 2.597 121.189 118.700 -0.180 0.000 2.399 548 N HA 0.168 4.910 4.740 0.004 0.000 0.250 548 N C 0.170 175.612 175.510 -0.112 0.000 1.272 548 N CA -0.038 52.943 53.050 -0.115 0.000 0.928 548 N CB 0.872 39.303 38.487 -0.092 0.000 1.158 548 N HN 0.201 nan 8.380 nan 0.000 0.463 549 A N 0.797 123.563 122.820 -0.090 0.000 2.548 549 A HA 0.081 4.403 4.320 0.004 0.000 0.247 549 A C 0.631 178.169 177.584 -0.078 0.000 1.067 549 A CA 0.155 52.138 52.037 -0.090 0.000 0.757 549 A CB -1.293 17.660 19.000 -0.078 0.000 0.996 549 A HN 0.916 nan 8.150 nan 0.000 0.504 550 N N -0.120 118.532 118.700 -0.080 0.000 2.828 550 N HA -0.167 4.576 4.740 0.004 0.000 0.248 550 N C 0.629 176.102 175.510 -0.062 0.000 1.044 550 N CA 1.360 54.371 53.050 -0.065 0.000 0.851 550 N CB -1.174 37.280 38.487 -0.054 0.000 1.136 550 N HN 1.127 nan 8.380 nan 0.000 0.572 551 G N -0.363 108.391 108.800 -0.076 0.000 2.535 551 G HA2 0.454 4.417 3.960 0.004 0.000 0.282 551 G HA3 0.454 4.417 3.960 0.004 0.000 0.282 551 G C 1.250 176.118 174.900 -0.054 0.000 1.350 551 G CA -0.226 44.827 45.100 -0.078 0.000 1.039 551 G HN 0.166 nan 8.290 nan 0.000 0.509 552 I N -0.085 120.457 120.570 -0.047 0.000 2.226 552 I HA -0.144 4.028 4.170 0.004 0.000 0.245 552 I C 2.343 178.487 176.117 0.045 0.000 1.100 552 I CA 0.688 61.991 61.300 0.004 0.000 1.374 552 I CB -0.136 37.876 38.000 0.020 0.000 1.057 552 I HN 0.277 nan 8.210 nan 0.000 0.413 553 I N 0.505 121.074 120.570 -0.003 0.000 2.233 553 I HA -0.189 3.984 4.170 0.004 0.000 0.243 553 I C 2.429 178.595 176.117 0.081 0.000 1.093 553 I CA 1.528 62.855 61.300 0.044 0.000 1.380 553 I CB -1.250 36.636 38.000 -0.190 0.000 1.067 553 I HN 0.310 nan 8.210 nan 0.000 0.413 554 E N 0.571 120.759 120.200 -0.019 0.000 2.153 554 E HA -0.196 4.156 4.350 0.004 0.000 0.194 554 E C 1.867 178.472 176.600 0.009 0.000 0.988 554 E CA 1.914 58.302 56.400 -0.021 0.000 0.811 554 E CB -0.055 29.600 29.700 -0.075 0.000 0.746 554 E HN 0.583 nan 8.360 nan 0.000 0.466 555 T N -2.516 112.045 114.554 0.011 0.000 3.081 555 T HA 0.016 4.368 4.350 0.004 0.000 0.250 555 T C 1.705 176.408 174.700 0.004 0.000 1.100 555 T CA 0.990 63.088 62.100 -0.003 0.000 1.038 555 T CB 0.197 69.054 68.868 -0.019 0.000 0.962 555 T HN 0.146 nan 8.240 nan 0.000 0.516 556 T N -2.255 112.333 114.554 0.057 0.000 2.958 556 T HA 0.426 4.778 4.350 0.004 0.000 0.256 556 T C -0.059 174.565 174.700 -0.127 0.000 0.983 556 T CA -0.536 61.552 62.100 -0.020 0.000 0.924 556 T CB -0.136 68.736 68.868 0.006 0.000 1.136 556 T HN 0.216 nan 8.240 nan 0.000 0.506 557 F N 1.193 121.132 119.950 -0.019 0.000 2.458 557 F HA 0.588 5.117 4.527 0.004 0.000 0.330 557 F C 1.225 177.030 175.800 0.009 0.000 1.082 557 F CA -2.030 55.969 58.000 -0.001 0.000 0.995 557 F CB 1.543 40.546 39.000 0.005 0.000 1.170 557 F HN -0.113 nan 8.300 nan 0.000 0.478 558 L N 4.389 125.709 121.223 0.162 0.000 2.011 558 L HA -0.198 4.145 4.340 0.004 0.000 0.225 558 L C -1.058 175.906 176.870 0.157 0.000 1.084 558 L CA 2.443 57.363 54.840 0.134 0.000 0.791 558 L CB -1.402 40.752 42.059 0.158 0.000 0.898 558 L HN 0.473 nan 8.230 nan 0.000 0.440 559 P HA -0.006 nan 4.420 nan 0.000 0.237 559 P C 0.905 178.287 177.300 0.138 0.000 1.178 559 P CA 0.935 64.144 63.100 0.181 0.000 0.766 559 P CB 0.195 31.966 31.700 0.119 0.000 0.876 560 S N 1.142 116.884 115.700 0.071 0.000 4.054 560 S HA -0.318 4.154 4.470 0.004 0.000 0.618 560 S C 1.600 176.138 174.600 -0.103 0.000 2.026 560 S CA 2.331 60.524 58.200 -0.013 0.000 4.205 560 S CB -1.610 61.577 63.200 -0.022 0.000 0.233 560 S HN 0.392 nan 8.310 nan 0.000 0.612 561 K N 0.536 120.789 120.400 -0.245 0.000 2.442 561 K HA -0.053 4.270 4.320 0.004 0.000 0.198 561 K C 1.420 177.791 176.600 -0.381 0.000 1.044 561 K CA 1.983 58.062 56.287 -0.347 0.000 0.948 561 K CB -0.419 31.816 32.500 -0.442 0.000 0.762 561 K HN 0.653 nan 8.250 nan 0.000 0.472 562 Y N 1.336 121.625 120.300 -0.018 0.000 2.466 562 Y HA 0.191 4.743 4.550 0.004 0.000 0.272 562 Y C 2.120 177.937 175.900 -0.138 0.000 1.169 562 Y CA -0.277 57.811 58.100 -0.021 0.000 1.285 562 Y CB 0.286 38.793 38.460 0.079 0.000 1.078 562 Y HN 0.058 nan 8.280 nan 0.000 0.523 563 S N -0.084 115.591 115.700 -0.041 0.000 2.343 563 S HA -0.163 4.309 4.470 0.004 0.000 0.219 563 S C 2.175 176.669 174.600 -0.176 0.000 1.033 563 S CA 1.834 59.965 58.200 -0.115 0.000 1.014 563 S CB -0.622 62.505 63.200 -0.123 0.000 0.915 563 S HN 0.269 nan 8.310 nan 0.000 0.435 564 V N 2.834 122.627 119.914 -0.203 0.000 2.453 564 V HA -0.170 3.953 4.120 0.004 0.000 0.247 564 V C 2.472 178.430 176.094 -0.227 0.000 1.048 564 V CA 1.899 64.048 62.300 -0.251 0.000 1.049 564 V CB -1.093 30.529 31.823 -0.335 0.000 0.672 564 V HN 0.685 nan 8.190 nan 0.000 0.457 565 E N 0.494 120.587 120.200 -0.177 0.000 2.153 565 E HA -0.252 4.101 4.350 0.004 0.000 0.194 565 E C 2.131 178.735 176.600 0.007 0.000 0.988 565 E CA 1.565 57.919 56.400 -0.078 0.000 0.811 565 E CB -0.495 29.220 29.700 0.025 0.000 0.746 565 E HN 0.504 nan 8.360 nan 0.000 0.466 566 M N 1.726 121.208 119.600 -0.196 0.000 2.144 566 M HA -0.184 4.299 4.480 0.004 0.000 0.260 566 M C 2.606 178.847 176.300 -0.100 0.000 1.067 566 M CA 2.092 57.171 55.300 -0.370 0.000 1.095 566 M CB -0.449 31.783 32.600 -0.613 0.000 1.365 566 M HN 0.342 nan 8.290 nan 0.000 0.406 567 S N -1.007 114.671 115.700 -0.036 0.000 2.423 567 S HA -0.118 4.354 4.470 0.004 0.000 0.231 567 S C 1.932 176.713 174.600 0.301 0.000 1.014 567 S CA 1.465 59.733 58.200 0.112 0.000 0.965 567 S CB -0.481 62.827 63.200 0.181 0.000 0.785 567 S HN 0.464 nan 8.310 nan 0.000 0.495 568 S N 1.960 117.840 115.700 0.299 0.000 2.368 568 S HA 0.029 4.501 4.470 0.004 0.000 0.225 568 S C 2.149 176.983 174.600 0.390 0.000 1.030 568 S CA 1.190 59.647 58.200 0.428 0.000 0.999 568 S CB -0.945 62.431 63.200 0.295 0.000 0.844 568 S HN 0.796 nan 8.310 nan 0.000 0.459 569 A N 0.797 123.798 122.820 0.301 0.000 1.902 569 A HA -0.014 4.309 4.320 0.004 0.000 0.217 569 A C 2.334 180.064 177.584 0.243 0.000 1.181 569 A CA 1.831 54.028 52.037 0.267 0.000 0.623 569 A CB -1.043 18.134 19.000 0.294 0.000 0.818 569 A HN 0.467 nan 8.150 nan 0.000 0.443 570 V N -1.482 118.567 119.914 0.226 0.000 2.427 570 V HA -0.253 3.869 4.120 0.004 0.000 0.248 570 V C 2.340 178.607 176.094 0.289 0.000 1.051 570 V CA 1.938 64.375 62.300 0.229 0.000 1.048 570 V CB -1.009 30.916 31.823 0.171 0.000 0.666 570 V HN 0.719 nan 8.190 nan 0.000 0.456 571 Y N 1.487 121.896 120.300 0.182 0.000 2.315 571 Y HA -0.235 4.317 4.550 0.004 0.000 0.288 571 Y C 2.347 178.403 175.900 0.260 0.000 1.154 571 Y CA 1.482 59.694 58.100 0.188 0.000 1.229 571 Y CB -0.333 38.180 38.460 0.088 0.000 0.980 571 Y HN 0.221 nan 8.280 nan 0.000 0.540 572 K N -0.202 120.317 120.400 0.199 0.000 2.173 572 K HA -0.225 4.098 4.320 0.004 0.000 0.207 572 K C 1.212 177.868 176.600 0.093 0.000 1.046 572 K CA 1.555 57.910 56.287 0.113 0.000 0.929 572 K CB -0.195 32.392 32.500 0.145 0.000 0.720 572 K HN 0.369 nan 8.250 nan 0.000 0.453 573 N N -0.707 118.067 118.700 0.124 0.000 2.280 573 N HA -0.031 4.711 4.740 0.004 0.000 0.192 573 N C -0.351 175.199 175.510 0.068 0.000 1.109 573 N CA 0.003 53.114 53.050 0.102 0.000 0.855 573 N CB 0.172 38.726 38.487 0.112 0.000 0.974 573 N HN 0.202 nan 8.380 nan 0.000 0.482 574 W N 1.933 123.159 121.300 -0.124 0.000 2.253 574 W HA 0.251 4.914 4.660 0.005 0.000 0.322 574 W C -0.575 175.722 176.519 -0.370 0.000 1.342 574 W CA 0.040 57.285 57.345 -0.168 0.000 1.218 574 W CB 0.592 30.006 29.460 -0.077 0.000 1.205 574 W HN -0.357 nan 8.180 nan 0.000 0.551 575 V N 9.707 128.882 119.914 -1.231 0.000 2.482 575 V HA 0.073 4.196 4.120 0.004 0.000 0.295 575 V C 0.431 175.367 176.094 -1.929 0.000 1.026 575 V CA -0.843 60.298 62.300 -1.932 0.000 0.856 575 V CB 0.862 31.777 31.823 -1.514 0.000 1.001 575 V HN 0.719 nan 8.190 nan 0.000 0.424 576 F N 4.321 122.981 119.950 -2.149 0.000 2.095 576 F HA -0.202 4.327 4.527 0.005 0.000 0.298 576 F C 2.458 177.868 175.800 -0.649 0.000 1.104 576 F CA 2.717 59.981 58.000 -1.226 0.000 1.232 576 F CB -0.046 38.654 39.000 -0.499 0.000 0.987 576 F HN 0.622 nan 8.300 nan 0.000 0.475 577 T N -3.093 111.099 114.554 -0.603 0.000 3.035 577 T HA -0.101 4.252 4.350 0.004 0.000 0.268 577 T C 1.333 175.757 174.700 -0.460 0.000 1.109 577 T CA 1.143 62.988 62.100 -0.424 0.000 1.119 577 T CB -0.481 68.295 68.868 -0.154 0.000 0.900 577 T HN 0.186 nan 8.240 nan 0.000 0.503 578 D N 1.126 121.175 120.400 -0.584 0.000 2.349 578 D HA 0.029 4.671 4.640 0.004 0.000 0.224 578 D C 1.980 178.042 176.300 -0.398 0.000 1.029 578 D CA 0.277 54.000 54.000 -0.463 0.000 0.879 578 D CB 0.006 40.522 40.800 -0.473 0.000 0.906 578 D HN 0.384 nan 8.370 nan 0.000 0.528 579 Q N 0.321 119.858 119.800 -0.438 0.000 2.378 579 Q HA 0.121 4.463 4.340 0.004 0.000 0.205 579 Q C 0.747 176.645 176.000 -0.170 0.000 0.954 579 Q CA 0.088 55.760 55.803 -0.219 0.000 0.901 579 Q CB -0.201 28.436 28.738 -0.168 0.000 0.981 579 Q HN 0.145 nan 8.270 nan 0.000 0.483 580 A N 1.399 124.023 122.820 -0.327 0.000 2.511 580 A HA 0.057 4.380 4.320 0.004 0.000 0.242 580 A C 1.230 178.250 177.584 -0.940 0.000 1.069 580 A CA -0.193 51.513 52.037 -0.551 0.000 0.763 580 A CB 0.142 18.935 19.000 -0.345 0.000 1.001 580 A HN 0.277 nan 8.150 nan 0.000 0.498 581 L N 4.231 124.421 121.223 -1.722 0.000 2.042 581 L HA -0.034 4.309 4.340 0.004 0.000 0.210 581 L C -0.815 175.488 176.870 -0.947 0.000 1.076 581 L CA 2.496 56.569 54.840 -1.278 0.000 0.749 581 L CB -1.186 39.889 42.059 -1.640 0.000 0.893 581 L HN 0.524 nan 8.230 nan 0.000 0.432 582 P HA -0.112 nan 4.420 nan 0.000 0.216 582 P C 1.579 178.635 177.300 -0.406 0.000 1.153 582 P CA 1.975 64.713 63.100 -0.604 0.000 0.848 582 P CB -0.221 31.182 31.700 -0.495 0.000 0.787 583 A N 0.001 122.581 122.820 -0.399 0.000 1.933 583 A HA -0.256 4.066 4.320 0.004 0.000 0.218 583 A C 2.191 179.626 177.584 -0.249 0.000 1.175 583 A CA 2.264 54.133 52.037 -0.280 0.000 0.628 583 A CB -1.695 17.143 19.000 -0.270 0.000 0.814 583 A HN 0.202 nan 8.150 nan 0.000 0.444 584 D N -0.109 120.124 120.400 -0.279 0.000 2.097 584 D HA -0.139 4.503 4.640 0.004 0.000 0.195 584 D C 1.810 178.037 176.300 -0.123 0.000 0.989 584 D CA 1.485 55.379 54.000 -0.177 0.000 0.827 584 D CB -0.243 40.477 40.800 -0.132 0.000 0.966 584 D HN 0.420 nan 8.370 nan 0.000 0.456 585 L N -0.033 121.091 121.223 -0.165 0.000 2.046 585 L HA -0.106 4.236 4.340 0.004 0.000 0.208 585 L C 2.645 179.474 176.870 -0.068 0.000 1.077 585 L CA 0.750 55.528 54.840 -0.104 0.000 0.747 585 L CB -0.408 41.543 42.059 -0.179 0.000 0.896 585 L HN 0.175 nan 8.230 nan 0.000 0.432 586 I N -0.153 120.353 120.570 -0.106 0.000 2.202 586 I HA -0.297 3.876 4.170 0.004 0.000 0.242 586 I C 2.727 178.808 176.117 -0.061 0.000 1.091 586 I CA 1.296 62.550 61.300 -0.077 0.000 1.368 586 I CB -0.295 37.648 38.000 -0.095 0.000 1.058 586 I HN 0.227 nan 8.210 nan 0.000 0.410 587 K N 1.283 121.634 120.400 -0.082 0.000 2.103 587 K HA -0.160 4.162 4.320 0.004 0.000 0.207 587 K C 2.084 178.660 176.600 -0.039 0.000 1.048 587 K CA 1.434 57.678 56.287 -0.072 0.000 0.930 587 K CB -0.007 32.430 32.500 -0.105 0.000 0.716 587 K HN 0.229 nan 8.250 nan 0.000 0.444 588 R N -0.755 119.734 120.500 -0.018 0.000 2.313 588 R HA 0.022 4.365 4.340 0.004 0.000 0.199 588 R C 0.805 177.132 176.300 0.044 0.000 0.958 588 R CA 0.567 56.679 56.100 0.019 0.000 1.047 588 R CB 0.187 30.517 30.300 0.050 0.000 0.955 588 R HN 0.513 nan 8.270 nan 0.000 0.481 589 G N 1.083 109.901 108.800 0.030 0.000 2.160 589 G HA2 -0.272 3.690 3.960 0.004 0.000 0.251 589 G HA3 -0.272 3.690 3.960 0.004 0.000 0.251 589 G C 0.603 175.580 174.900 0.130 0.000 1.008 589 G CA 0.482 45.607 45.100 0.042 0.000 0.724 589 G HN 0.347 nan 8.290 nan 0.000 0.514 590 V N -4.215 115.794 119.914 0.160 0.000 3.578 590 V HA 0.820 4.942 4.120 0.004 0.000 0.290 590 V C 0.804 176.988 176.094 0.151 0.000 1.376 590 V CA 0.900 63.347 62.300 0.246 0.000 1.083 590 V CB 0.119 32.109 31.823 0.278 0.000 0.911 590 V HN 1.970 nan 8.190 nan 0.000 0.433 591 A N 1.054 123.916 122.820 0.070 0.000 2.612 591 A HA 0.869 5.191 4.320 0.004 0.000 0.293 591 A C -1.025 176.559 177.584 -0.000 0.000 1.075 591 A CA -0.520 51.529 52.037 0.019 0.000 0.680 591 A CB 1.834 20.809 19.000 -0.040 0.000 1.279 591 A HN 0.913 nan 8.150 nan 0.000 0.411 592 I N -1.588 118.978 120.570 -0.007 0.000 2.646 592 I HA 0.621 4.794 4.170 0.004 0.000 0.299 592 I C -0.134 175.969 176.117 -0.024 0.000 1.036 592 I CA -0.921 60.370 61.300 -0.015 0.000 1.074 592 I CB 1.945 39.943 38.000 -0.005 0.000 1.258 592 I HN 0.657 nan 8.210 nan 0.000 0.430 593 K N 2.928 123.311 120.400 -0.028 0.000 2.451 593 K HA 0.033 4.355 4.320 0.004 0.000 0.280 593 K C -0.981 175.610 176.600 -0.016 0.000 1.020 593 K CA 0.523 56.794 56.287 -0.027 0.000 1.008 593 K CB 0.330 32.814 32.500 -0.028 0.000 0.917 593 K HN 0.753 nan 8.250 nan 0.000 0.478 594 D N 5.885 126.278 120.400 -0.012 0.000 2.319 594 D HA 0.160 4.802 4.640 0.004 0.000 0.237 594 D C -2.229 174.068 176.300 -0.005 0.000 1.353 594 D CA -1.664 52.332 54.000 -0.006 0.000 0.992 594 D CB 1.584 42.383 40.800 -0.003 0.000 1.368 594 D HN 0.239 nan 8.370 nan 0.000 0.564 595 P HA -0.024 nan 4.420 nan 0.000 0.237 595 P C 1.115 178.410 177.300 -0.007 0.000 1.178 595 P CA 0.442 63.539 63.100 -0.005 0.000 0.766 595 P CB 0.105 31.802 31.700 -0.004 0.000 0.876 596 S N -1.641 114.055 115.700 -0.007 0.000 2.561 596 S HA 0.004 4.477 4.470 0.004 0.000 0.225 596 S C 0.939 175.530 174.600 -0.016 0.000 0.977 596 S CA 0.132 58.327 58.200 -0.010 0.000 0.926 596 S CB -1.417 61.779 63.200 -0.007 0.000 0.769 596 S HN 0.272 nan 8.310 nan 0.000 0.533 597 T N -0.755 113.789 114.554 -0.016 0.000 2.929 597 T HA 0.521 4.874 4.350 0.004 0.000 0.284 597 T C -1.640 173.026 174.700 -0.056 0.000 1.014 597 T CA -1.873 60.212 62.100 -0.025 0.000 1.051 597 T CB 1.433 70.299 68.868 -0.003 0.000 1.028 597 T HN -0.071 nan 8.240 nan 0.000 0.485 598 P HA -0.141 nan 4.420 nan 0.000 0.216 598 P C 0.952 178.085 177.300 -0.279 0.000 1.150 598 P CA 1.337 64.303 63.100 -0.223 0.000 0.837 598 P CB -0.045 31.455 31.700 -0.333 0.000 0.786 599 H N -1.619 117.450 119.070 -0.001 0.000 2.539 599 H HA 0.248 4.807 4.556 0.004 0.000 0.269 599 H C 1.614 176.931 175.328 -0.018 0.000 0.980 599 H CA 0.907 56.954 56.048 -0.001 0.000 1.152 599 H CB -0.123 29.622 29.762 -0.027 0.000 1.407 599 H HN 0.230 nan 8.280 nan 0.000 0.564 600 G N 1.102 109.935 108.800 0.055 0.000 2.184 600 G HA2 -0.294 3.668 3.960 0.004 0.000 0.264 600 G HA3 -0.294 3.668 3.960 0.004 0.000 0.264 600 G C 0.446 175.348 174.900 0.003 0.000 0.975 600 G CA 0.656 45.769 45.100 0.022 0.000 0.642 600 G HN 0.491 nan 8.290 nan 0.000 0.536 601 V N -3.203 116.717 119.914 0.010 0.000 2.925 601 V HA 0.894 5.017 4.120 0.004 0.000 0.311 601 V C -0.241 175.850 176.094 -0.003 0.000 1.104 601 V CA -1.083 61.204 62.300 -0.022 0.000 0.954 601 V CB 1.952 33.730 31.823 -0.074 0.000 1.022 601 V HN 0.604 nan 8.190 nan 0.000 0.427 602 R N 3.353 123.849 120.500 -0.008 0.000 2.295 602 R HA 0.676 5.019 4.340 0.004 0.000 0.324 602 R C -0.976 175.326 176.300 0.003 0.000 0.968 602 R CA -0.720 55.382 56.100 0.004 0.000 0.837 602 R CB 1.282 31.586 30.300 0.007 0.000 1.133 602 R HN 0.924 nan 8.270 nan 0.000 0.450 603 L N 6.033 127.259 121.223 0.004 0.000 2.416 603 L HA 0.086 4.429 4.340 0.004 0.000 0.272 603 L C 1.106 178.004 176.870 0.048 0.000 1.161 603 L CA -0.124 54.727 54.840 0.018 0.000 0.845 603 L CB 0.891 42.955 42.059 0.008 0.000 1.119 603 L HN 0.756 nan 8.230 nan 0.000 0.464 604 L N 4.068 125.344 121.223 0.089 0.000 2.446 604 L HA 0.154 4.497 4.340 0.004 0.000 0.219 604 L C 0.445 177.372 176.870 0.095 0.000 1.116 604 L CA 0.569 55.485 54.840 0.127 0.000 0.844 604 L CB 0.080 42.273 42.059 0.224 0.000 0.970 604 L HN 0.518 nan 8.230 nan 0.000 0.457 605 I N -0.179 120.406 120.570 0.024 0.000 2.371 605 I HA 0.086 4.258 4.170 0.004 0.000 0.282 605 I C 0.898 177.016 176.117 0.001 0.000 1.031 605 I CA -0.184 61.068 61.300 -0.080 0.000 1.180 605 I CB 1.497 39.333 38.000 -0.274 0.000 1.336 605 I HN 0.079 nan 8.210 nan 0.000 0.467 606 E N 2.680 122.874 120.200 -0.009 0.000 2.077 606 E HA -0.207 4.145 4.350 0.004 0.000 0.193 606 E C 0.359 176.969 176.600 0.017 0.000 0.989 606 E CA 1.098 57.503 56.400 0.009 0.000 0.800 606 E CB 0.114 29.817 29.700 0.004 0.000 0.746 606 E HN 0.508 nan 8.360 nan 0.000 0.452 607 D N -0.025 120.378 120.400 0.006 0.000 2.638 607 D HA -0.019 4.623 4.640 0.004 0.000 0.245 607 D C -1.532 174.785 176.300 0.030 0.000 1.176 607 D CA -0.380 53.629 54.000 0.014 0.000 0.996 607 D CB -0.321 40.479 40.800 -0.000 0.000 1.012 607 D HN -0.019 nan 8.370 nan 0.000 0.515 608 Y N 2.883 123.120 120.300 -0.105 0.000 2.593 608 Y HA 0.399 4.951 4.550 0.003 0.000 0.331 608 Y C -2.007 173.811 175.900 -0.137 0.000 0.986 608 Y CA -3.020 55.002 58.100 -0.131 0.000 1.262 608 Y CB 1.362 39.746 38.460 -0.127 0.000 1.098 608 Y HN 0.128 nan 8.280 nan 0.000 0.506 609 P HA -0.216 nan 4.420 nan 0.000 0.216 609 P C 1.347 178.530 177.300 -0.194 0.000 1.153 609 P CA 1.561 64.562 63.100 -0.165 0.000 0.848 609 P CB -0.064 31.375 31.700 -0.434 0.000 0.787 610 Y N 0.965 121.089 120.300 -0.293 0.000 2.097 610 Y HA -0.229 4.323 4.550 0.004 0.000 0.282 610 Y C 2.304 178.118 175.900 -0.143 0.000 1.152 610 Y CA 1.880 59.932 58.100 -0.080 0.000 1.136 610 Y CB -1.157 37.335 38.460 0.053 0.000 0.975 610 Y HN -0.119 nan 8.280 nan 0.000 0.498 611 A N 0.576 122.933 122.820 -0.771 0.000 1.898 611 A HA -0.002 4.321 4.320 0.004 0.000 0.216 611 A C 2.434 179.709 177.584 -0.515 0.000 1.181 611 A CA 1.799 53.296 52.037 -0.901 0.000 0.620 611 A CB -1.504 16.769 19.000 -1.211 0.000 0.819 611 A HN 0.643 nan 8.150 nan 0.000 0.442 612 A N 0.136 122.771 122.820 -0.309 0.000 1.898 612 A HA -0.142 4.180 4.320 0.004 0.000 0.216 612 A C 1.736 179.253 177.584 -0.112 0.000 1.181 612 A CA 1.902 53.840 52.037 -0.166 0.000 0.620 612 A CB -0.546 18.419 19.000 -0.058 0.000 0.819 612 A HN 0.444 nan 8.150 nan 0.000 0.442 613 D N -0.226 120.145 120.400 -0.047 0.000 2.117 613 D HA -0.032 4.611 4.640 0.004 0.000 0.198 613 D C 2.100 178.412 176.300 0.020 0.000 0.982 613 D CA 1.391 55.423 54.000 0.053 0.000 0.828 613 D CB -0.835 40.090 40.800 0.209 0.000 0.967 613 D HN 0.400 nan 8.370 nan 0.000 0.464 614 G N 0.890 109.639 108.800 -0.086 0.000 2.469 614 G HA2 -0.237 3.726 3.960 0.004 0.000 0.219 614 G HA3 -0.237 3.726 3.960 0.004 0.000 0.219 614 G C 1.722 176.580 174.900 -0.071 0.000 1.150 614 G CA 0.445 45.538 45.100 -0.012 0.000 0.763 614 G HN 0.257 nan 8.290 nan 0.000 0.561 615 L N 0.189 121.237 121.223 -0.292 0.000 2.083 615 L HA -0.062 4.280 4.340 0.004 0.000 0.209 615 L C 2.967 179.674 176.870 -0.272 0.000 1.083 615 L CA 0.967 55.531 54.840 -0.460 0.000 0.752 615 L CB -0.265 41.299 42.059 -0.824 0.000 0.899 615 L HN 0.158 nan 8.230 nan 0.000 0.433 616 E N 0.174 120.316 120.200 -0.097 0.000 2.051 616 E HA -0.196 4.156 4.350 0.004 0.000 0.192 616 E C 2.283 178.979 176.600 0.160 0.000 0.991 616 E CA 1.175 57.629 56.400 0.090 0.000 0.799 616 E CB -0.171 29.587 29.700 0.096 0.000 0.748 616 E HN 0.392 nan 8.360 nan 0.000 0.449 617 I N 0.620 121.311 120.570 0.201 0.000 2.179 617 I HA -0.244 3.929 4.170 0.004 0.000 0.242 617 I C 2.421 178.755 176.117 0.362 0.000 1.088 617 I CA 0.905 62.385 61.300 0.299 0.000 1.357 617 I CB -1.298 36.928 38.000 0.377 0.000 1.051 617 I HN 0.317 nan 8.210 nan 0.000 0.409 618 W N 2.557 123.931 121.300 0.123 0.000 2.317 618 W HA -0.304 4.358 4.660 0.004 0.000 0.318 618 W C 2.529 179.057 176.519 0.015 0.000 1.227 618 W CA 2.624 59.935 57.345 -0.057 0.000 1.269 618 W CB -0.230 28.951 29.460 -0.465 0.000 1.155 618 W HN 0.164 nan 8.180 nan 0.000 0.484 619 A N 0.770 123.690 122.820 0.167 0.000 1.933 619 A HA -0.051 4.271 4.320 0.004 0.000 0.218 619 A C 2.187 179.822 177.584 0.085 0.000 1.175 619 A CA 2.678 54.794 52.037 0.133 0.000 0.628 619 A CB -1.271 17.918 19.000 0.316 0.000 0.814 619 A HN 0.356 nan 8.150 nan 0.000 0.444 620 A N 0.034 122.953 122.820 0.165 0.000 1.898 620 A HA -0.046 4.276 4.320 0.004 0.000 0.216 620 A C 2.093 179.837 177.584 0.266 0.000 1.181 620 A CA 1.452 53.643 52.037 0.257 0.000 0.620 620 A CB -0.597 18.590 19.000 0.312 0.000 0.819 620 A HN 0.491 nan 8.150 nan 0.000 0.442 621 I N -0.384 120.295 120.570 0.182 0.000 2.226 621 I HA -0.277 3.895 4.170 0.004 0.000 0.245 621 I C 2.512 178.521 176.117 -0.180 0.000 1.100 621 I CA 1.901 63.184 61.300 -0.030 0.000 1.374 621 I CB -0.263 37.737 38.000 -0.000 0.000 1.057 621 I HN 0.374 nan 8.210 nan 0.000 0.413 622 K N 0.733 120.957 120.400 -0.294 0.000 2.063 622 K HA -0.188 4.134 4.320 0.004 0.000 0.208 622 K C 2.079 178.596 176.600 -0.139 0.000 1.048 622 K CA 2.034 58.130 56.287 -0.317 0.000 0.928 622 K CB -0.121 32.140 32.500 -0.399 0.000 0.713 622 K HN 0.217 nan 8.250 nan 0.000 0.442 623 T N 0.757 115.291 114.554 -0.034 0.000 2.746 623 T HA -0.193 4.160 4.350 0.004 0.000 0.267 623 T C 1.201 175.950 174.700 0.083 0.000 1.039 623 T CA 1.361 63.486 62.100 0.040 0.000 1.142 623 T CB -0.367 68.561 68.868 0.100 0.000 0.866 623 T HN 0.530 nan 8.240 nan 0.000 0.444 624 W N 1.767 122.968 121.300 -0.166 0.000 2.354 624 W HA -0.192 4.470 4.660 0.004 0.000 0.315 624 W C 1.747 178.190 176.519 -0.127 0.000 1.206 624 W CA 0.700 57.907 57.345 -0.230 0.000 1.290 624 W CB -0.538 28.456 29.460 -0.777 0.000 1.152 624 W HN 0.029 nan 8.180 nan 0.000 0.489 625 V N 1.781 121.429 119.914 -0.445 0.000 2.343 625 V HA -0.345 3.778 4.120 0.004 0.000 0.247 625 V C 2.442 178.394 176.094 -0.236 0.000 1.051 625 V CA 2.379 64.385 62.300 -0.491 0.000 1.036 625 V CB -1.143 30.459 31.823 -0.367 0.000 0.654 625 V HN 0.295 nan 8.190 nan 0.000 0.451 626 Q N -0.658 119.057 119.800 -0.143 0.000 2.291 626 Q HA -0.211 4.132 4.340 0.004 0.000 0.205 626 Q C 2.273 178.255 176.000 -0.030 0.000 0.970 626 Q CA 1.415 57.176 55.803 -0.070 0.000 0.876 626 Q CB -0.029 28.680 28.738 -0.047 0.000 0.935 626 Q HN 0.728 nan 8.270 nan 0.000 0.455 627 E N -0.479 119.717 120.200 -0.006 0.000 2.170 627 E HA -0.152 4.201 4.350 0.004 0.000 0.191 627 E C 1.465 178.082 176.600 0.028 0.000 0.981 627 E CA 0.329 56.755 56.400 0.044 0.000 0.830 627 E CB 0.109 29.895 29.700 0.143 0.000 0.775 627 E HN 0.349 nan 8.360 nan 0.000 0.470 628 Y N 0.299 120.474 120.300 -0.208 0.000 2.206 628 Y HA -0.129 4.424 4.550 0.004 0.000 0.292 628 Y C 2.016 177.902 175.900 -0.022 0.000 1.123 628 Y CA 1.144 59.123 58.100 -0.202 0.000 1.142 628 Y CB -0.199 37.864 38.460 -0.662 0.000 1.006 628 Y HN -0.142 nan 8.280 nan 0.000 0.518 629 V N 1.699 121.664 119.914 0.084 0.000 2.282 629 V HA -0.269 3.853 4.120 0.004 0.000 0.249 629 V C -0.648 175.517 176.094 0.119 0.000 1.057 629 V CA 2.515 64.901 62.300 0.143 0.000 1.032 629 V CB -1.791 30.073 31.823 0.070 0.000 0.645 629 V HN 0.332 nan 8.190 nan 0.000 0.447 630 P HA -0.047 nan 4.420 nan 0.000 0.230 630 P C 1.656 178.867 177.300 -0.148 0.000 1.158 630 P CA 0.980 64.066 63.100 -0.024 0.000 0.769 630 P CB -0.108 31.573 31.700 -0.032 0.000 0.807 631 L N -2.892 118.157 121.223 -0.291 0.000 2.275 631 L HA -0.120 4.223 4.340 0.004 0.000 0.215 631 L C 1.504 177.815 176.870 -0.931 0.000 1.119 631 L CA 1.484 55.947 54.840 -0.628 0.000 0.790 631 L CB -0.582 40.979 42.059 -0.830 0.000 0.919 631 L HN 0.051 nan 8.230 nan 0.000 0.443 632 Y N -3.206 116.925 120.300 -0.282 0.000 2.423 632 Y HA 0.204 4.756 4.550 0.004 0.000 0.257 632 Y C -0.278 175.229 175.900 -0.656 0.000 1.087 632 Y CA -0.792 57.029 58.100 -0.465 0.000 1.258 632 Y CB 0.535 38.664 38.460 -0.551 0.000 1.237 632 Y HN -0.106 nan 8.280 nan 0.000 0.517 633 Y N -0.754 119.537 120.300 -0.015 0.000 2.349 633 Y HA 0.591 5.144 4.550 0.004 0.000 0.324 633 Y C 0.687 176.566 175.900 -0.034 0.000 1.005 633 Y CA -1.007 57.088 58.100 -0.009 0.000 1.240 633 Y CB 1.485 39.952 38.460 0.012 0.000 1.117 633 Y HN -0.020 nan 8.280 nan 0.000 0.463 634 A N 3.707 126.565 122.820 0.063 0.000 1.930 634 A HA 0.190 4.513 4.320 0.004 0.000 0.215 634 A C 0.923 178.533 177.584 0.044 0.000 1.176 634 A CA 0.933 52.984 52.037 0.024 0.000 0.632 634 A CB 0.155 19.150 19.000 -0.009 0.000 0.819 634 A HN 0.718 nan 8.150 nan 0.000 0.445 635 R N -1.664 118.877 120.500 0.069 0.000 2.836 635 R HA 0.311 4.653 4.340 0.004 0.000 0.269 635 R C -0.537 175.804 176.300 0.068 0.000 1.010 635 R CA -0.644 55.489 56.100 0.055 0.000 0.930 635 R CB 0.724 31.048 30.300 0.040 0.000 1.218 635 R HN 0.012 nan 8.270 nan 0.000 0.473 636 D N 1.452 121.877 120.400 0.042 0.000 2.149 636 D HA -0.203 4.439 4.640 0.004 0.000 0.194 636 D C 1.159 177.488 176.300 0.048 0.000 1.001 636 D CA 2.142 56.162 54.000 0.032 0.000 0.849 636 D CB -0.155 40.658 40.800 0.021 0.000 0.939 636 D HN 0.618 nan 8.370 nan 0.000 0.449 637 D N 0.621 121.053 120.400 0.053 0.000 2.264 637 D HA -0.148 4.495 4.640 0.004 0.000 0.208 637 D C 1.185 177.539 176.300 0.090 0.000 0.966 637 D CA 0.722 54.758 54.000 0.060 0.000 0.864 637 D CB -0.442 40.386 40.800 0.047 0.000 0.933 637 D HN 0.123 nan 8.370 nan 0.000 0.499 638 D N 0.325 120.797 120.400 0.121 0.000 2.218 638 D HA -0.086 4.557 4.640 0.004 0.000 0.204 638 D C 2.163 178.647 176.300 0.306 0.000 0.976 638 D CA 0.576 54.697 54.000 0.203 0.000 0.853 638 D CB 0.151 41.086 40.800 0.225 0.000 0.939 638 D HN 0.228 nan 8.370 nan 0.000 0.481 639 V N 1.034 121.053 119.914 0.176 0.000 2.346 639 V HA -0.169 3.954 4.120 0.004 0.000 0.244 639 V C 2.490 178.631 176.094 0.078 0.000 1.037 639 V CA 1.200 63.516 62.300 0.028 0.000 1.029 639 V CB -0.402 31.345 31.823 -0.127 0.000 0.663 639 V HN 0.103 nan 8.190 nan 0.000 0.454 640 K N 0.525 120.969 120.400 0.074 0.000 2.113 640 K HA -0.224 4.099 4.320 0.004 0.000 0.208 640 K C 1.533 178.195 176.600 0.105 0.000 1.047 640 K CA 1.968 58.302 56.287 0.079 0.000 0.928 640 K CB -0.117 32.420 32.500 0.061 0.000 0.716 640 K HN 0.408 nan 8.250 nan 0.000 0.446 641 N N 1.165 119.935 118.700 0.118 0.000 2.336 641 N HA -0.054 4.688 4.740 0.004 0.000 0.189 641 N C -0.667 174.932 175.510 0.148 0.000 1.113 641 N CA 0.281 53.402 53.050 0.118 0.000 0.858 641 N CB 0.227 38.771 38.487 0.095 0.000 0.970 641 N HN 0.229 nan 8.380 nan 0.000 0.471 642 D N 0.231 120.750 120.400 0.198 0.000 2.365 642 D HA 0.065 4.707 4.640 0.004 0.000 0.237 642 D C 0.971 177.413 176.300 0.236 0.000 1.190 642 D CA 0.062 54.209 54.000 0.244 0.000 0.867 642 D CB 1.033 42.060 40.800 0.378 0.000 1.050 642 D HN -0.091 nan 8.370 nan 0.000 0.491 643 S N 3.503 119.325 115.700 0.203 0.000 2.383 643 S HA -0.124 4.348 4.470 0.004 0.000 0.227 643 S C 1.457 176.214 174.600 0.261 0.000 1.026 643 S CA 1.033 59.369 58.200 0.227 0.000 0.981 643 S CB 0.031 63.307 63.200 0.127 0.000 0.818 643 S HN 0.559 nan 8.310 nan 0.000 0.472 644 E N 0.276 120.597 120.200 0.203 0.000 2.051 644 E HA -0.130 4.223 4.350 0.004 0.000 0.192 644 E C 2.041 178.791 176.600 0.250 0.000 0.991 644 E CA 1.225 57.740 56.400 0.192 0.000 0.799 644 E CB -0.274 29.505 29.700 0.132 0.000 0.748 644 E HN 0.350 nan 8.360 nan 0.000 0.449 645 L N 1.376 122.745 121.223 0.242 0.000 2.012 645 L HA -0.241 4.101 4.340 0.004 0.000 0.210 645 L C 2.265 179.399 176.870 0.441 0.000 1.073 645 L CA 1.743 56.770 54.840 0.313 0.000 0.748 645 L CB -0.359 41.856 42.059 0.259 0.000 0.891 645 L HN 0.071 nan 8.230 nan 0.000 0.431 646 Q N -1.129 118.869 119.800 0.330 0.000 2.084 646 Q HA -0.220 4.123 4.340 0.004 0.000 0.202 646 Q C 2.268 178.376 176.000 0.180 0.000 0.978 646 Q CA 1.846 57.802 55.803 0.255 0.000 0.844 646 Q CB -0.563 28.284 28.738 0.181 0.000 0.898 646 Q HN 0.627 nan 8.270 nan 0.000 0.426 647 H N -1.030 118.086 119.070 0.077 0.000 2.389 647 H HA -0.136 4.423 4.556 0.004 0.000 0.299 647 H C 1.492 176.680 175.328 -0.233 0.000 1.081 647 H CA 1.466 57.427 56.048 -0.145 0.000 1.345 647 H CB -0.448 29.195 29.762 -0.199 0.000 1.393 647 H HN 0.367 nan 8.280 nan 0.000 0.520 648 W N 0.606 121.905 121.300 -0.001 0.000 2.315 648 W HA -0.270 4.392 4.660 0.004 0.000 0.323 648 W C 2.371 178.982 176.519 0.153 0.000 1.233 648 W CA 1.718 59.136 57.345 0.123 0.000 1.267 648 W CB -0.799 28.786 29.460 0.209 0.000 1.160 648 W HN 0.341 nan 8.180 nan 0.000 0.474 649 W N 1.761 122.949 121.300 -0.186 0.000 2.381 649 W HA -0.197 4.466 4.660 0.004 0.000 0.301 649 W C 2.325 178.612 176.519 -0.387 0.000 1.205 649 W CA 1.826 58.881 57.345 -0.484 0.000 1.285 649 W CB -0.526 28.793 29.460 -0.236 0.000 1.133 649 W HN -0.045 nan 8.180 nan 0.000 0.521 650 K N 0.796 121.040 120.400 -0.260 0.000 2.032 650 K HA -0.288 4.035 4.320 0.004 0.000 0.209 650 K C 2.035 178.356 176.600 -0.465 0.000 1.048 650 K CA 2.096 58.156 56.287 -0.378 0.000 0.927 650 K CB -0.510 31.825 32.500 -0.276 0.000 0.712 650 K HN 0.105 nan 8.250 nan 0.000 0.441 651 E N -0.482 119.492 120.200 -0.377 0.000 2.107 651 E HA -0.144 4.209 4.350 0.004 0.000 0.191 651 E C 1.786 178.119 176.600 -0.444 0.000 0.982 651 E CA 0.794 57.005 56.400 -0.315 0.000 0.809 651 E CB -0.063 29.588 29.700 -0.081 0.000 0.756 651 E HN 0.438 nan 8.360 nan 0.000 0.459 652 A N 0.421 122.919 122.820 -0.536 0.000 1.902 652 A HA -0.148 4.174 4.320 0.004 0.000 0.217 652 A C 2.327 179.404 177.584 -0.845 0.000 1.181 652 A CA 1.512 53.166 52.037 -0.640 0.000 0.623 652 A CB -0.527 18.056 19.000 -0.695 0.000 0.818 652 A HN 0.212 nan 8.150 nan 0.000 0.443 653 V N -0.244 118.999 119.914 -1.119 0.000 2.302 653 V HA -0.169 3.954 4.120 0.004 0.000 0.243 653 V C 2.295 177.902 176.094 -0.812 0.000 1.036 653 V CA 2.008 63.517 62.300 -1.320 0.000 1.020 653 V CB -0.776 29.980 31.823 -1.778 0.000 0.657 653 V HN 0.616 nan 8.190 nan 0.000 0.453 654 E N -0.347 119.463 120.200 -0.649 0.000 2.285 654 E HA -0.095 4.257 4.350 0.004 0.000 0.194 654 E C 1.920 178.293 176.600 -0.377 0.000 0.997 654 E CA 0.585 56.721 56.400 -0.441 0.000 0.845 654 E CB 0.141 29.626 29.700 -0.357 0.000 0.782 654 E HN 0.408 nan 8.360 nan 0.000 0.491 655 K N -0.484 119.626 120.400 -0.484 0.000 2.312 655 K HA 0.122 4.445 4.320 0.004 0.000 0.206 655 K C 2.080 178.232 176.600 -0.747 0.000 1.121 655 K CA 0.857 56.791 56.287 -0.587 0.000 0.923 655 K CB -0.770 31.295 32.500 -0.725 0.000 1.162 655 K HN 0.106 nan 8.250 nan 0.000 0.478 656 G N 1.519 109.794 108.800 -0.876 0.000 2.421 656 G HA2 -0.188 3.774 3.960 0.004 0.000 0.216 656 G HA3 -0.188 3.774 3.960 0.004 0.000 0.216 656 G C 0.940 175.494 174.900 -0.577 0.000 1.171 656 G CA 0.711 45.373 45.100 -0.729 0.000 0.775 656 G HN 0.296 nan 8.290 nan 0.000 0.543 657 H N 0.537 119.379 119.070 -0.379 0.000 2.524 657 H HA 0.249 4.807 4.556 0.004 0.000 0.297 657 H C 2.114 177.417 175.328 -0.041 0.000 1.115 657 H CA 0.210 56.202 56.048 -0.094 0.000 1.027 657 H CB 0.393 30.235 29.762 0.133 0.000 1.591 657 H HN 0.335 nan 8.280 nan 0.000 0.543 658 G N 0.297 109.041 108.800 -0.093 0.000 2.470 658 G HA2 -0.204 3.759 3.960 0.004 0.000 0.220 658 G HA3 -0.204 3.759 3.960 0.004 0.000 0.220 658 G C 1.179 176.093 174.900 0.022 0.000 1.121 658 G CA 0.246 45.284 45.100 -0.103 0.000 0.766 658 G HN 0.315 nan 8.290 nan 0.000 0.553 659 D N 0.228 120.703 120.400 0.126 0.000 2.348 659 D HA 0.003 4.645 4.640 0.004 0.000 0.216 659 D C 1.870 178.281 176.300 0.185 0.000 0.970 659 D CA 0.447 54.550 54.000 0.170 0.000 0.889 659 D CB 0.198 41.155 40.800 0.261 0.000 0.912 659 D HN 0.340 nan 8.370 nan 0.000 0.524 660 L N 0.604 121.971 121.223 0.241 0.000 2.910 660 L HA 0.154 4.496 4.340 0.004 0.000 0.252 660 L C 2.015 179.033 176.870 0.246 0.000 1.195 660 L CA -0.164 54.825 54.840 0.248 0.000 1.003 660 L CB 0.259 42.556 42.059 0.396 0.000 1.328 660 L HN -0.058 nan 8.230 nan 0.000 0.540 661 K N -0.058 120.393 120.400 0.084 0.000 2.209 661 K HA -0.181 4.141 4.320 0.004 0.000 0.204 661 K C 1.088 177.660 176.600 -0.046 0.000 1.048 661 K CA 1.659 57.903 56.287 -0.071 0.000 0.940 661 K CB -0.226 32.168 32.500 -0.176 0.000 0.729 661 K HN 0.273 nan 8.250 nan 0.000 0.451 662 D N 0.981 121.364 120.400 -0.028 0.000 2.371 662 D HA -0.076 4.567 4.640 0.004 0.000 0.221 662 D C -0.095 176.146 176.300 -0.099 0.000 0.986 662 D CA 0.543 54.513 54.000 -0.050 0.000 0.899 662 D CB -0.033 40.749 40.800 -0.029 0.000 0.902 662 D HN 0.011 nan 8.370 nan 0.000 0.530 663 K N 1.642 121.927 120.400 -0.192 0.000 2.249 663 K HA 0.164 4.486 4.320 0.004 0.000 0.280 663 K C -1.485 174.802 176.600 -0.522 0.000 1.033 663 K CA -1.741 54.245 56.287 -0.501 0.000 0.946 663 K CB 1.169 32.995 32.500 -1.122 0.000 1.005 663 K HN 0.007 nan 8.250 nan 0.000 0.469 664 P HA -0.036 nan 4.420 nan 0.000 0.241 664 P C 0.601 177.857 177.300 -0.073 0.000 1.191 664 P CA 0.699 63.707 63.100 -0.153 0.000 0.771 664 P CB 0.065 31.738 31.700 -0.044 0.000 0.929 665 W N -2.302 118.986 121.300 -0.019 0.000 3.290 665 W HA 0.207 4.869 4.660 0.005 0.000 0.287 665 W C -0.377 176.149 176.519 0.010 0.000 1.288 665 W CA -1.052 56.259 57.345 -0.057 0.000 1.725 665 W CB -1.246 28.115 29.460 -0.166 0.000 1.103 665 W HN -0.212 nan 8.180 nan 0.000 0.670 666 W N 4.170 125.597 121.300 0.212 0.000 2.251 666 W HA 0.216 4.878 4.660 0.005 0.000 0.327 666 W C -1.730 174.990 176.519 0.335 0.000 1.361 666 W CA -1.516 56.027 57.345 0.329 0.000 1.234 666 W CB -0.100 29.388 29.460 0.047 0.000 1.212 666 W HN -0.385 nan 8.180 nan 0.000 0.557 667 P HA -0.073 nan 4.420 nan 0.000 0.267 667 P C 0.513 178.072 177.300 0.431 0.000 1.200 667 P CA 0.092 63.453 63.100 0.436 0.000 0.772 667 P CB 0.775 32.668 31.700 0.321 0.000 0.855 668 K N 1.785 122.332 120.400 0.245 0.000 2.305 668 K HA 0.068 4.390 4.320 0.004 0.000 0.199 668 K C 0.690 177.372 176.600 0.138 0.000 1.047 668 K CA 0.025 56.437 56.287 0.208 0.000 0.976 668 K CB -0.527 32.052 32.500 0.131 0.000 0.765 668 K HN 0.306 nan 8.250 nan 0.000 0.474 669 L N 1.477 122.699 121.223 -0.002 0.000 3.598 669 L HA -0.196 4.146 4.340 0.004 0.000 0.422 669 L C 0.070 176.930 176.870 -0.017 0.000 1.262 669 L CA 0.540 55.319 54.840 -0.102 0.000 0.889 669 L CB -0.837 41.068 42.059 -0.255 0.000 1.857 669 L HN 0.165 nan 8.230 nan 0.000 0.858 670 Q N -1.175 118.626 119.800 0.002 0.000 2.189 670 Q HA 0.399 4.742 4.340 0.004 0.000 0.223 670 Q C 0.770 176.771 176.000 0.002 0.000 0.828 670 Q CA 0.916 56.729 55.803 0.016 0.000 0.967 670 Q CB 1.014 29.772 28.738 0.034 0.000 1.139 670 Q HN 0.741 nan 8.270 nan 0.000 0.497 671 T N -3.943 110.597 114.554 -0.023 0.000 2.896 671 T HA 0.531 4.884 4.350 0.004 0.000 0.297 671 T C 1.062 175.725 174.700 -0.061 0.000 1.108 671 T CA -0.719 61.367 62.100 -0.024 0.000 1.004 671 T CB 0.992 69.854 68.868 -0.009 0.000 1.159 671 T HN -0.077 nan 8.240 nan 0.000 0.499 672 L N 0.440 121.633 121.223 -0.050 0.000 2.043 672 L HA -0.086 4.256 4.340 0.004 0.000 0.212 672 L C 2.935 179.767 176.870 -0.064 0.000 1.075 672 L CA 1.956 56.757 54.840 -0.066 0.000 0.752 672 L CB -0.479 41.566 42.059 -0.023 0.000 0.891 672 L HN 0.911 nan 8.230 nan 0.000 0.432 673 E N 0.208 120.384 120.200 -0.039 0.000 2.051 673 E HA -0.254 4.098 4.350 0.004 0.000 0.192 673 E C 1.649 178.226 176.600 -0.038 0.000 0.991 673 E CA 1.649 58.031 56.400 -0.030 0.000 0.799 673 E CB 0.105 29.799 29.700 -0.010 0.000 0.748 673 E HN 0.411 nan 8.360 nan 0.000 0.449 674 D N 0.169 120.542 120.400 -0.045 0.000 2.144 674 D HA -0.140 4.503 4.640 0.004 0.000 0.200 674 D C 1.835 178.064 176.300 -0.117 0.000 0.978 674 D CA 0.525 54.489 54.000 -0.059 0.000 0.833 674 D CB -0.154 40.610 40.800 -0.060 0.000 0.961 674 D HN 0.163 nan 8.370 nan 0.000 0.470 675 L N 0.214 121.354 121.223 -0.138 0.000 2.056 675 L HA -0.101 4.241 4.340 0.004 0.000 0.207 675 L C 2.063 178.862 176.870 -0.117 0.000 1.078 675 L CA 1.278 56.021 54.840 -0.161 0.000 0.749 675 L CB -0.444 41.474 42.059 -0.235 0.000 0.901 675 L HN -0.095 nan 8.230 nan 0.000 0.433 676 V N 0.018 119.870 119.914 -0.103 0.000 2.295 676 V HA -0.312 3.810 4.120 0.004 0.000 0.246 676 V C 2.608 178.647 176.094 -0.091 0.000 1.049 676 V CA 2.068 64.308 62.300 -0.101 0.000 1.024 676 V CB -0.681 31.088 31.823 -0.090 0.000 0.648 676 V HN 0.640 nan 8.190 nan 0.000 0.447 677 E N -0.004 120.163 120.200 -0.055 0.000 2.077 677 E HA -0.193 4.159 4.350 0.004 0.000 0.193 677 E C 2.208 178.827 176.600 0.032 0.000 0.989 677 E CA 1.748 58.142 56.400 -0.011 0.000 0.800 677 E CB -0.032 29.686 29.700 0.029 0.000 0.746 677 E HN 0.404 nan 8.360 nan 0.000 0.452 678 V N 0.614 120.544 119.914 0.028 0.000 2.307 678 V HA -0.310 3.812 4.120 0.004 0.000 0.245 678 V C 2.575 178.755 176.094 0.143 0.000 1.045 678 V CA 1.669 64.041 62.300 0.119 0.000 1.024 678 V CB -0.422 31.238 31.823 -0.270 0.000 0.651 678 V HN 0.544 nan 8.190 nan 0.000 0.449 679 C N -0.547 118.778 119.300 0.041 0.000 2.453 679 C HA -0.113 4.349 4.460 0.004 0.000 0.277 679 C C 2.640 177.600 174.990 -0.050 0.000 1.262 679 C CA 0.951 59.975 59.018 0.009 0.000 1.718 679 C CB -1.050 26.646 27.740 -0.074 0.000 2.031 679 C HN 0.610 nan 8.230 nan 0.000 0.480 680 L N 1.268 122.419 121.223 -0.121 0.000 2.013 680 L HA -0.147 4.196 4.340 0.004 0.000 0.212 680 L C 2.197 179.017 176.870 -0.084 0.000 1.073 680 L CA 1.976 56.677 54.840 -0.232 0.000 0.753 680 L CB -0.756 41.058 42.059 -0.409 0.000 0.890 680 L HN 0.346 nan 8.230 nan 0.000 0.432 681 I N -0.963 119.623 120.570 0.027 0.000 2.226 681 I HA -0.327 3.845 4.170 0.004 0.000 0.245 681 I C 2.446 178.679 176.117 0.194 0.000 1.100 681 I CA 1.569 62.943 61.300 0.124 0.000 1.374 681 I CB -0.292 37.584 38.000 -0.207 0.000 1.057 681 I HN 0.264 nan 8.210 nan 0.000 0.413 682 I N 0.728 121.406 120.570 0.180 0.000 2.163 682 I HA -0.321 3.851 4.170 0.004 0.000 0.243 682 I C 2.460 178.668 176.117 0.151 0.000 1.085 682 I CA 1.761 63.181 61.300 0.201 0.000 1.347 682 I CB -0.265 37.854 38.000 0.199 0.000 1.044 682 I HN 0.154 nan 8.210 nan 0.000 0.408 683 I N -0.287 120.296 120.570 0.020 0.000 2.286 683 I HA -0.321 3.852 4.170 0.004 0.000 0.248 683 I C 2.461 178.596 176.117 0.030 0.000 1.115 683 I CA 1.348 62.543 61.300 -0.175 0.000 1.392 683 I CB -0.500 37.275 38.000 -0.376 0.000 1.065 683 I HN 0.534 nan 8.210 nan 0.000 0.418 684 W N 2.289 123.601 121.300 0.020 0.000 2.355 684 W HA -0.223 4.440 4.660 0.004 0.000 0.309 684 W C 2.266 178.906 176.519 0.203 0.000 1.206 684 W CA 1.612 59.054 57.345 0.163 0.000 1.284 684 W CB -0.310 29.349 29.460 0.332 0.000 1.145 684 W HN 0.060 nan 8.180 nan 0.000 0.502 685 I N 1.579 122.229 120.570 0.133 0.000 2.163 685 I HA -0.318 3.854 4.170 0.004 0.000 0.243 685 I C 2.758 178.904 176.117 0.049 0.000 1.085 685 I CA 1.960 63.306 61.300 0.077 0.000 1.347 685 I CB -0.996 37.161 38.000 0.261 0.000 1.044 685 I HN -0.018 nan 8.210 nan 0.000 0.408 686 A N 0.022 122.906 122.820 0.106 0.000 2.014 686 A HA -0.128 4.195 4.320 0.004 0.000 0.218 686 A C 2.295 179.956 177.584 0.129 0.000 1.163 686 A CA 1.873 53.986 52.037 0.127 0.000 0.652 686 A CB -0.409 18.723 19.000 0.221 0.000 0.808 686 A HN 0.550 nan 8.150 nan 0.000 0.449 687 S N -1.004 114.750 115.700 0.090 0.000 2.885 687 S HA 0.476 4.949 4.470 0.004 0.000 0.172 687 S C 2.144 176.769 174.600 0.040 0.000 0.703 687 S CA 0.699 58.976 58.200 0.129 0.000 0.820 687 S CB -0.835 62.471 63.200 0.175 0.000 0.766 687 S HN 0.750 nan 8.310 nan 0.000 0.605 688 A N 1.275 124.006 122.820 -0.147 0.000 1.898 688 A HA 0.139 4.461 4.320 0.004 0.000 0.216 688 A C 2.286 179.629 177.584 -0.402 0.000 1.181 688 A CA 1.572 53.442 52.037 -0.278 0.000 0.620 688 A CB -1.095 17.643 19.000 -0.436 0.000 0.819 688 A HN 0.541 nan 8.150 nan 0.000 0.442 689 L N -0.586 120.195 121.223 -0.736 0.000 1.994 689 L HA -0.195 4.147 4.340 0.004 0.000 0.208 689 L C 2.443 179.297 176.870 -0.028 0.000 1.071 689 L CA 2.729 57.353 54.840 -0.359 0.000 0.745 689 L CB -0.854 40.980 42.059 -0.374 0.000 0.892 689 L HN 0.648 nan 8.230 nan 0.000 0.431 690 H N -0.475 118.567 119.070 -0.048 0.000 2.352 690 H HA -0.147 4.412 4.556 0.004 0.000 0.299 690 H C 1.881 177.275 175.328 0.110 0.000 1.097 690 H CA 1.579 57.663 56.048 0.060 0.000 1.311 690 H CB 0.229 30.023 29.762 0.054 0.000 1.377 690 H HN 0.486 nan 8.280 nan 0.000 0.504 691 A N 1.211 124.104 122.820 0.120 0.000 1.902 691 A HA -0.078 4.244 4.320 0.004 0.000 0.217 691 A C 2.717 180.388 177.584 0.145 0.000 1.181 691 A CA 1.762 53.965 52.037 0.277 0.000 0.623 691 A CB -1.061 18.133 19.000 0.323 0.000 0.818 691 A HN 0.577 nan 8.150 nan 0.000 0.443 692 A N -0.247 122.631 122.820 0.098 0.000 1.972 692 A HA 0.026 4.349 4.320 0.004 0.000 0.219 692 A C 2.143 179.760 177.584 0.056 0.000 1.169 692 A CA 2.033 54.145 52.037 0.126 0.000 0.635 692 A CB -0.895 18.280 19.000 0.293 0.000 0.810 692 A HN 1.204 nan 8.150 nan 0.000 0.446 693 V N -2.706 117.208 119.914 -0.001 0.000 3.650 693 V HA 0.126 4.248 4.120 0.004 0.000 0.271 693 V C 1.401 177.462 176.094 -0.055 0.000 1.281 693 V CA 1.714 64.046 62.300 0.053 0.000 1.120 693 V CB -0.716 31.175 31.823 0.114 0.000 0.856 693 V HN 0.508 nan 8.190 nan 0.000 0.443 694 N N 0.061 118.553 118.700 -0.347 0.000 2.508 694 N HA 0.188 4.931 4.740 0.004 0.000 0.186 694 N C 1.201 176.380 175.510 -0.551 0.000 1.034 694 N CA 0.708 53.366 53.050 -0.653 0.000 0.885 694 N CB -0.044 37.732 38.487 -1.185 0.000 1.135 694 N HN 0.361 nan 8.380 nan 0.000 0.435 695 F N 0.055 119.943 119.950 -0.105 0.000 2.802 695 F HA 0.342 4.872 4.527 0.004 0.000 0.300 695 F C 2.014 177.843 175.800 0.048 0.000 1.168 695 F CA 0.417 58.376 58.000 -0.068 0.000 1.433 695 F CB -0.050 38.876 39.000 -0.123 0.000 1.115 695 F HN 0.146 nan 8.300 nan 0.000 0.582 696 G N -1.153 107.758 108.800 0.185 0.000 3.042 696 G HA2 -0.017 3.946 3.960 0.004 0.000 0.212 696 G HA3 -0.017 3.946 3.960 0.004 0.000 0.212 696 G C 1.363 176.414 174.900 0.251 0.000 1.166 696 G CA -0.072 45.251 45.100 0.372 0.000 0.767 696 G HN 0.270 nan 8.290 nan 0.000 0.546 697 Q N -0.571 119.301 119.800 0.120 0.000 1.993 697 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 697 Q C 2.001 178.072 176.000 0.119 0.000 0.984 697 Q CA 1.438 57.296 55.803 0.091 0.000 0.837 697 Q CB -0.225 28.552 28.738 0.066 0.000 0.902 697 Q HN 0.596 nan 8.270 nan 0.000 0.423 698 Y N 0.858 121.186 120.300 0.046 0.000 2.263 698 Y HA -0.066 4.486 4.550 0.004 0.000 0.292 698 Y C -0.970 174.926 175.900 -0.007 0.000 1.130 698 Y CA 0.840 58.959 58.100 0.032 0.000 1.179 698 Y CB -0.586 37.905 38.460 0.052 0.000 0.998 698 Y HN 0.093 nan 8.280 nan 0.000 0.532 699 P HA -0.188 nan 4.420 nan 0.000 0.216 699 P C 0.723 177.799 177.300 -0.374 0.000 1.150 699 P CA 1.976 64.966 63.100 -0.183 0.000 0.837 699 P CB -0.125 31.281 31.700 -0.491 0.000 0.786 700 Y N -1.731 118.493 120.300 -0.127 0.000 2.343 700 Y HA 0.247 4.800 4.550 0.004 0.000 0.294 700 Y C 2.570 178.351 175.900 -0.198 0.000 1.122 700 Y CA 1.272 59.292 58.100 -0.133 0.000 1.173 700 Y CB -1.077 37.350 38.460 -0.055 0.000 1.077 700 Y HN -0.117 nan 8.280 nan 0.000 0.542 701 G N -1.050 107.714 108.800 -0.060 0.000 3.042 701 G HA2 0.064 4.026 3.960 0.004 0.000 0.212 701 G HA3 0.064 4.026 3.960 0.004 0.000 0.212 701 G C 1.787 176.489 174.900 -0.330 0.000 1.166 701 G CA 0.526 45.535 45.100 -0.152 0.000 0.767 701 G HN 0.461 nan 8.290 nan 0.000 0.546 702 G N 0.217 108.659 108.800 -0.597 0.000 2.559 702 G HA2 0.068 4.030 3.960 0.004 0.000 0.216 702 G HA3 0.068 4.030 3.960 0.004 0.000 0.216 702 G C 0.506 175.051 174.900 -0.593 0.000 1.126 702 G CA 0.078 44.581 45.100 -0.996 0.000 0.778 702 G HN 0.380 nan 8.290 nan 0.000 0.543 703 L N 0.885 121.830 121.223 -0.462 0.000 2.264 703 L HA 0.489 4.832 4.340 0.004 0.000 0.287 703 L C 1.203 177.779 176.870 -0.490 0.000 1.039 703 L CA -0.695 53.874 54.840 -0.451 0.000 0.829 703 L CB 1.243 43.020 42.059 -0.470 0.000 1.211 703 L HN -0.022 nan 8.230 nan 0.000 0.427 704 I N 4.307 124.601 120.570 -0.459 0.000 2.454 704 I HA -0.208 3.965 4.170 0.004 0.000 0.254 704 I C 1.742 177.606 176.117 -0.421 0.000 1.156 704 I CA 1.634 62.711 61.300 -0.373 0.000 1.433 704 I CB 0.040 37.870 38.000 -0.284 0.000 1.082 704 I HN 0.798 nan 8.210 nan 0.000 0.432 705 M N -0.231 118.980 119.600 -0.649 0.000 2.296 705 M HA -0.122 4.361 4.480 0.004 0.000 0.265 705 M C 1.959 177.790 176.300 -0.781 0.000 1.064 705 M CA 1.405 56.263 55.300 -0.736 0.000 1.109 705 M CB -0.794 30.913 32.600 -1.487 0.000 1.396 705 M HN 0.233 nan 8.290 nan 0.000 0.430 706 N N 0.434 118.646 118.700 -0.814 0.000 2.250 706 N HA -0.041 4.701 4.740 0.004 0.000 0.181 706 N C 0.025 175.450 175.510 -0.142 0.000 1.017 706 N CA 0.920 53.745 53.050 -0.375 0.000 0.866 706 N CB 0.410 38.725 38.487 -0.286 0.000 0.985 706 N HN 0.010 nan 8.380 nan 0.000 0.429 707 R N 0.611 120.997 120.500 -0.190 0.000 2.681 707 R HA 0.338 4.680 4.340 0.004 0.000 0.277 707 R C -2.646 173.569 176.300 -0.143 0.000 1.563 707 R CA -1.744 54.289 56.100 -0.113 0.000 1.673 707 R CB 0.836 31.085 30.300 -0.085 0.000 1.258 707 R HN 0.287 nan 8.270 nan 0.000 0.650 708 P HA 0.002 nan 4.420 nan 0.000 0.268 708 P C 0.821 178.006 177.300 -0.191 0.000 1.205 708 P CA 0.274 63.261 63.100 -0.188 0.000 0.771 708 P CB 0.847 32.424 31.700 -0.205 0.000 0.858 709 T N -0.748 113.625 114.554 -0.302 0.000 3.065 709 T HA 0.447 4.799 4.350 0.004 0.000 0.252 709 T C 0.574 175.087 174.700 -0.312 0.000 1.099 709 T CA 0.204 62.000 62.100 -0.506 0.000 1.063 709 T CB 0.056 68.280 68.868 -1.073 0.000 0.948 709 T HN 0.639 nan 8.240 nan 0.000 0.506 710 A N 0.920 123.620 122.820 -0.201 0.000 2.604 710 A HA 0.703 5.026 4.320 0.004 0.000 0.295 710 A C -0.720 176.800 177.584 -0.106 0.000 1.067 710 A CA -0.728 51.242 52.037 -0.112 0.000 0.683 710 A CB 1.299 20.229 19.000 -0.116 0.000 1.281 710 A HN 0.632 nan 8.150 nan 0.000 0.407 711 S N 0.235 115.908 115.700 -0.044 0.000 2.526 711 S HA 0.724 5.196 4.470 0.004 0.000 0.293 711 S C -0.028 174.581 174.600 0.015 0.000 1.092 711 S CA -0.851 57.330 58.200 -0.031 0.000 0.980 711 S CB 1.933 65.162 63.200 0.048 0.000 1.048 711 S HN 0.725 nan 8.310 nan 0.000 0.483 712 R N 0.455 120.960 120.500 0.009 0.000 2.446 712 R HA 0.282 4.625 4.340 0.004 0.000 0.254 712 R C 0.279 176.599 176.300 0.034 0.000 0.918 712 R CA -0.048 56.059 56.100 0.012 0.000 1.069 712 R CB 0.455 30.748 30.300 -0.012 0.000 1.194 712 R HN 0.830 nan 8.270 nan 0.000 0.534 713 R N -0.171 120.374 120.500 0.075 0.000 2.692 713 R HA 0.361 4.703 4.340 0.004 0.000 0.269 713 R C -1.081 175.313 176.300 0.156 0.000 1.030 713 R CA -0.831 55.319 56.100 0.082 0.000 0.882 713 R CB 0.992 31.340 30.300 0.080 0.000 1.250 713 R HN -0.159 nan 8.270 nan 0.000 0.465 714 L N 1.233 122.491 121.223 0.058 0.000 2.490 714 L HA 0.398 4.740 4.340 0.004 0.000 0.245 714 L C 0.539 177.537 176.870 0.214 0.000 1.185 714 L CA -1.185 53.661 54.840 0.010 0.000 0.813 714 L CB 0.310 42.269 42.059 -0.167 0.000 1.233 714 L HN 0.412 nan 8.230 nan 0.000 0.489 715 L N 1.954 123.348 121.223 0.284 0.000 2.485 715 L HA 0.134 4.477 4.340 0.004 0.000 0.275 715 L C -1.797 175.203 176.870 0.216 0.000 1.207 715 L CA -1.439 53.568 54.840 0.278 0.000 0.855 715 L CB 0.055 42.264 42.059 0.250 0.000 1.114 715 L HN 0.407 nan 8.230 nan 0.000 0.485 716 P HA 0.126 nan 4.420 nan 0.000 0.277 716 P C -0.958 176.509 177.300 0.278 0.000 1.240 716 P CA -0.562 62.671 63.100 0.222 0.000 0.798 716 P CB 0.783 32.617 31.700 0.224 0.000 0.979 717 E N 1.648 121.964 120.200 0.192 0.000 2.354 717 E HA 0.117 4.470 4.350 0.004 0.000 0.269 717 E C 0.167 176.790 176.600 0.039 0.000 1.036 717 E CA -0.332 56.138 56.400 0.115 0.000 0.876 717 E CB 0.728 30.464 29.700 0.059 0.000 1.009 717 E HN 0.341 nan 8.360 nan 0.000 0.416 718 K N 0.148 120.402 120.400 -0.243 0.000 2.561 718 K HA 0.051 4.374 4.320 0.004 0.000 0.280 718 K C 0.942 177.385 176.600 -0.263 0.000 0.975 718 K CA 1.080 56.975 56.287 -0.654 0.000 1.024 718 K CB 0.085 32.239 32.500 -0.577 0.000 0.883 718 K HN 0.833 nan 8.250 nan 0.000 0.496 719 G N 1.309 109.980 108.800 -0.215 0.000 2.136 719 G HA2 -0.267 3.696 3.960 0.004 0.000 0.242 719 G HA3 -0.267 3.696 3.960 0.004 0.000 0.242 719 G C 0.092 174.995 174.900 0.004 0.000 0.989 719 G CA 0.486 45.545 45.100 -0.068 0.000 0.682 719 G HN 0.764 nan 8.290 nan 0.000 0.522 720 T N -3.355 111.233 114.554 0.056 0.000 2.942 720 T HA 0.766 5.119 4.350 0.004 0.000 0.289 720 T C -1.092 173.676 174.700 0.114 0.000 1.044 720 T CA -1.097 61.054 62.100 0.084 0.000 1.023 720 T CB 3.006 71.932 68.868 0.097 0.000 1.123 720 T HN -0.120 nan 8.240 nan 0.000 0.512 721 P HA -0.049 nan 4.420 nan 0.000 0.216 721 P C 1.012 178.372 177.300 0.101 0.000 1.150 721 P CA 1.113 64.263 63.100 0.085 0.000 0.837 721 P CB 0.126 31.862 31.700 0.061 0.000 0.786 722 E N -1.197 119.069 120.200 0.110 0.000 2.110 722 E HA -0.190 4.163 4.350 0.004 0.000 0.193 722 E C 2.074 178.754 176.600 0.133 0.000 0.988 722 E CA 0.979 57.444 56.400 0.109 0.000 0.804 722 E CB -1.246 28.519 29.700 0.109 0.000 0.745 722 E HN 0.314 nan 8.360 nan 0.000 0.458 723 Y N 1.696 122.032 120.300 0.060 0.000 2.145 723 Y HA -0.212 4.341 4.550 0.004 0.000 0.286 723 Y C 1.948 177.881 175.900 0.056 0.000 1.145 723 Y CA 1.555 59.692 58.100 0.062 0.000 1.148 723 Y CB 0.190 38.683 38.460 0.056 0.000 0.981 723 Y HN -0.044 nan 8.280 nan 0.000 0.507 724 E N 0.321 120.660 120.200 0.231 0.000 2.160 724 E HA -0.264 4.088 4.350 0.004 0.000 0.195 724 E C 2.040 178.679 176.600 0.064 0.000 0.991 724 E CA 1.436 57.923 56.400 0.144 0.000 0.810 724 E CB -0.364 29.406 29.700 0.117 0.000 0.742 724 E HN 0.692 nan 8.360 nan 0.000 0.466 725 E N 0.268 120.499 120.200 0.053 0.000 2.106 725 E HA -0.130 4.222 4.350 0.004 0.000 0.192 725 E C 2.054 178.662 176.600 0.014 0.000 0.984 725 E CA 0.656 57.076 56.400 0.034 0.000 0.806 725 E CB 0.000 29.726 29.700 0.043 0.000 0.750 725 E HN 0.211 nan 8.360 nan 0.000 0.458 726 M N 0.248 119.828 119.600 -0.033 0.000 2.149 726 M HA -0.183 4.300 4.480 0.004 0.000 0.261 726 M C 2.190 178.466 176.300 -0.040 0.000 1.064 726 M CA 1.306 56.571 55.300 -0.058 0.000 1.102 726 M CB -0.219 32.259 32.600 -0.202 0.000 1.369 726 M HN 0.222 nan 8.290 nan 0.000 0.408 727 I N -0.032 120.508 120.570 -0.049 0.000 2.277 727 I HA -0.241 3.931 4.170 0.004 0.000 0.243 727 I C 1.879 178.008 176.117 0.021 0.000 1.094 727 I CA 0.983 62.276 61.300 -0.011 0.000 1.393 727 I CB -0.464 37.549 38.000 0.022 0.000 1.078 727 I HN 0.321 nan 8.210 nan 0.000 0.417 728 N N 0.312 119.030 118.700 0.029 0.000 2.415 728 N HA -0.034 4.708 4.740 0.004 0.000 0.176 728 N C 0.427 175.956 175.510 0.031 0.000 1.042 728 N CA 0.663 53.732 53.050 0.031 0.000 0.902 728 N CB 0.008 38.511 38.487 0.027 0.000 0.986 728 N HN 0.206 nan 8.380 nan 0.000 0.447 729 N N 0.529 119.248 118.700 0.031 0.000 2.700 729 N HA -0.015 4.727 4.740 0.004 0.000 0.242 729 N C 0.717 176.211 175.510 -0.027 0.000 1.541 729 N CA -0.174 52.869 53.050 -0.011 0.000 0.764 729 N CB -0.117 38.359 38.487 -0.018 0.000 1.319 729 N HN 0.205 nan 8.380 nan 0.000 0.518 730 H N 0.158 119.184 119.070 -0.074 0.000 2.387 730 H HA 0.003 4.562 4.556 0.004 0.000 0.299 730 H C 0.460 175.732 175.328 -0.093 0.000 1.099 730 H CA 1.282 57.291 56.048 -0.065 0.000 1.315 730 H CB 0.293 30.012 29.762 -0.071 0.000 1.380 730 H HN 0.443 nan 8.280 nan 0.000 0.513 731 E N 0.666 120.360 120.200 -0.843 0.000 2.072 731 E HA -0.133 4.219 4.350 0.004 0.000 0.191 731 E C 2.271 178.746 176.600 -0.209 0.000 0.985 731 E CA 0.983 56.862 56.400 -0.867 0.000 0.801 731 E CB 0.100 29.068 29.700 -1.219 0.000 0.750 731 E HN 0.253 nan 8.360 nan 0.000 0.452 732 K N 1.326 121.654 120.400 -0.120 0.000 2.057 732 K HA -0.074 4.249 4.320 0.004 0.000 0.206 732 K C 1.846 178.492 176.600 0.075 0.000 1.050 732 K CA 1.324 57.629 56.287 0.031 0.000 0.935 732 K CB -0.397 32.128 32.500 0.041 0.000 0.715 732 K HN 0.085 nan 8.250 nan 0.000 0.439 733 A N -0.311 122.548 122.820 0.065 0.000 1.908 733 A HA -0.203 4.120 4.320 0.004 0.000 0.218 733 A C 2.244 179.902 177.584 0.124 0.000 1.181 733 A CA 1.759 53.849 52.037 0.089 0.000 0.627 733 A CB -1.062 17.990 19.000 0.086 0.000 0.818 733 A HN 0.519 nan 8.150 nan 0.000 0.445 734 Y N 0.275 120.614 120.300 0.064 0.000 2.114 734 Y HA -0.163 4.390 4.550 0.004 0.000 0.284 734 Y C 2.071 178.027 175.900 0.092 0.000 1.143 734 Y CA 2.067 60.234 58.100 0.112 0.000 1.135 734 Y CB -0.258 38.374 38.460 0.287 0.000 0.980 734 Y HN 0.217 nan 8.280 nan 0.000 0.499 735 L N -0.312 121.091 121.223 0.300 0.000 2.141 735 L HA -0.174 4.168 4.340 0.004 0.000 0.209 735 L C 2.350 179.267 176.870 0.078 0.000 1.094 735 L CA 1.370 56.333 54.840 0.205 0.000 0.763 735 L CB -0.360 41.852 42.059 0.256 0.000 0.908 735 L HN 0.074 nan 8.230 nan 0.000 0.437 736 R N -0.563 119.973 120.500 0.061 0.000 2.275 736 R HA -0.030 4.312 4.340 0.004 0.000 0.199 736 R C 1.871 178.163 176.300 -0.014 0.000 0.989 736 R CA 1.016 57.133 56.100 0.030 0.000 1.016 736 R CB -0.385 29.946 30.300 0.052 0.000 0.918 736 R HN 0.147 nan 8.270 nan 0.000 0.473 737 T N 0.920 115.433 114.554 -0.067 0.000 2.852 737 T HA 0.137 4.490 4.350 0.004 0.000 0.256 737 T C 1.066 175.651 174.700 -0.191 0.000 1.038 737 T CA 0.999 63.019 62.100 -0.133 0.000 1.141 737 T CB -0.208 68.521 68.868 -0.232 0.000 0.869 737 T HN 0.363 nan 8.240 nan 0.000 0.439 738 I N 0.334 120.752 120.570 -0.254 0.000 3.276 738 I HA 0.339 4.511 4.170 0.004 0.000 0.306 738 I C 0.003 176.038 176.117 -0.138 0.000 1.060 738 I CA -1.034 60.118 61.300 -0.247 0.000 1.133 738 I CB -0.070 37.731 38.000 -0.333 0.000 1.473 738 I HN -0.144 nan 8.210 nan 0.000 0.649 739 T N 2.457 116.924 114.554 -0.144 0.000 2.777 739 T HA -0.073 4.280 4.350 0.004 0.000 0.273 739 T C 0.373 175.027 174.700 -0.077 0.000 1.016 739 T CA 0.283 62.307 62.100 -0.126 0.000 1.156 739 T CB -0.240 68.531 68.868 -0.162 0.000 1.019 739 T HN 0.676 nan 8.240 nan 0.000 0.503 740 S N 1.377 117.014 115.700 -0.106 0.000 2.589 740 S HA 0.093 4.566 4.470 0.004 0.000 0.265 740 S C 1.702 176.164 174.600 -0.230 0.000 1.342 740 S CA -0.617 57.497 58.200 -0.143 0.000 1.005 740 S CB 0.587 63.693 63.200 -0.157 0.000 0.909 740 S HN 0.840 nan 8.310 nan 0.000 0.555 741 K N 0.967 121.099 120.400 -0.447 0.000 2.032 741 K HA -0.169 4.153 4.320 0.004 0.000 0.209 741 K C 2.005 178.326 176.600 -0.465 0.000 1.048 741 K CA 1.832 57.662 56.287 -0.761 0.000 0.927 741 K CB -0.417 31.436 32.500 -1.079 0.000 0.712 741 K HN 0.556 nan 8.250 nan 0.000 0.441 742 L N 1.685 122.550 121.223 -0.597 0.000 1.989 742 L HA -0.082 4.261 4.340 0.004 0.000 0.211 742 L C -1.287 175.357 176.870 -0.377 0.000 1.071 742 L CA 1.773 56.128 54.840 -0.808 0.000 0.749 742 L CB -1.115 40.194 42.059 -1.250 0.000 0.890 742 L HN 0.162 nan 8.230 nan 0.000 0.431 743 P HA -0.100 nan 4.420 nan 0.000 0.220 743 P C 1.524 178.756 177.300 -0.114 0.000 1.148 743 P CA 1.565 64.573 63.100 -0.153 0.000 0.803 743 P CB -0.284 31.329 31.700 -0.146 0.000 0.782 744 T N 0.895 115.373 114.554 -0.127 0.000 2.684 744 T HA -0.103 4.250 4.350 0.004 0.000 0.267 744 T C 1.916 176.591 174.700 -0.042 0.000 1.036 744 T CA 1.176 63.236 62.100 -0.067 0.000 1.148 744 T CB -0.857 68.042 68.868 0.052 0.000 0.863 744 T HN 0.080 nan 8.240 nan 0.000 0.436 745 L N 0.425 121.605 121.223 -0.073 0.000 2.079 745 L HA -0.103 4.239 4.340 0.004 0.000 0.210 745 L C 2.401 179.409 176.870 0.231 0.000 1.081 745 L CA 0.776 55.609 54.840 -0.010 0.000 0.752 745 L CB -0.637 41.208 42.059 -0.357 0.000 0.896 745 L HN 0.244 nan 8.230 nan 0.000 0.433 746 I N -0.746 119.934 120.570 0.185 0.000 2.163 746 I HA -0.244 3.929 4.170 0.004 0.000 0.240 746 I C 2.789 179.027 176.117 0.202 0.000 1.081 746 I CA 1.372 62.826 61.300 0.257 0.000 1.353 746 I CB -1.373 36.721 38.000 0.157 0.000 1.054 746 I HN 0.166 nan 8.210 nan 0.000 0.407 747 S N 0.708 116.474 115.700 0.110 0.000 2.356 747 S HA -0.105 4.368 4.470 0.004 0.000 0.223 747 S C 2.165 176.859 174.600 0.157 0.000 1.032 747 S CA 1.123 59.385 58.200 0.103 0.000 1.005 747 S CB -0.266 62.922 63.200 -0.021 0.000 0.867 747 S HN 0.346 nan 8.310 nan 0.000 0.449 748 L N 0.890 122.200 121.223 0.144 0.000 2.042 748 L HA -0.112 4.230 4.340 0.004 0.000 0.210 748 L C 2.698 179.821 176.870 0.423 0.000 1.076 748 L CA 1.379 56.350 54.840 0.219 0.000 0.749 748 L CB -0.688 41.365 42.059 -0.010 0.000 0.893 748 L HN 0.304 nan 8.230 nan 0.000 0.432 749 S N -0.502 115.484 115.700 0.477 0.000 2.356 749 S HA -0.148 4.324 4.470 0.004 0.000 0.223 749 S C 2.050 176.787 174.600 0.228 0.000 1.032 749 S CA 1.260 59.710 58.200 0.417 0.000 1.005 749 S CB -0.280 63.213 63.200 0.488 0.000 0.867 749 S HN 0.160 nan 8.310 nan 0.000 0.449 750 V N 3.360 123.402 119.914 0.215 0.000 2.255 750 V HA -0.203 3.919 4.120 0.004 0.000 0.247 750 V C 2.247 178.434 176.094 0.155 0.000 1.051 750 V CA 2.000 64.394 62.300 0.156 0.000 1.018 750 V CB -0.912 31.002 31.823 0.152 0.000 0.641 750 V HN 0.664 nan 8.190 nan 0.000 0.445 751 I N -1.510 119.182 120.570 0.204 0.000 2.614 751 I HA -0.159 4.014 4.170 0.004 0.000 0.258 751 I C 2.292 178.541 176.117 0.220 0.000 1.189 751 I CA 1.857 63.282 61.300 0.208 0.000 1.462 751 I CB -0.576 37.559 38.000 0.224 0.000 1.092 751 I HN 0.377 nan 8.210 nan 0.000 0.442 752 E N 1.979 122.301 120.200 0.203 0.000 2.051 752 E HA -0.201 4.152 4.350 0.004 0.000 0.192 752 E C 2.281 178.855 176.600 -0.043 0.000 0.991 752 E CA 1.685 58.047 56.400 -0.062 0.000 0.799 752 E CB -0.084 29.454 29.700 -0.271 0.000 0.748 752 E HN 0.651 nan 8.360 nan 0.000 0.449 753 I N 0.916 121.486 120.570 -0.000 0.000 2.179 753 I HA -0.306 3.866 4.170 0.004 0.000 0.242 753 I C 2.332 178.472 176.117 0.039 0.000 1.088 753 I CA 1.024 62.326 61.300 0.004 0.000 1.357 753 I CB -0.205 37.807 38.000 0.019 0.000 1.051 753 I HN 0.190 nan 8.210 nan 0.000 0.409 754 L N -0.309 120.948 121.223 0.056 0.000 2.376 754 L HA -0.087 4.255 4.340 0.004 0.000 0.219 754 L C 2.107 178.955 176.870 -0.038 0.000 1.133 754 L CA 0.704 55.568 54.840 0.040 0.000 0.816 754 L CB -0.433 41.658 42.059 0.054 0.000 0.933 754 L HN 0.137 nan 8.230 nan 0.000 0.449 755 S N -1.453 114.258 115.700 0.018 0.000 2.593 755 S HA 0.038 4.510 4.470 0.004 0.000 0.217 755 S C 0.779 175.481 174.600 0.170 0.000 0.966 755 S CA 0.092 58.333 58.200 0.067 0.000 0.914 755 S CB 0.021 63.307 63.200 0.143 0.000 0.776 755 S HN 0.289 nan 8.310 nan 0.000 0.523 756 T N 2.751 117.377 114.554 0.120 0.000 2.799 756 T HA 0.243 4.596 4.350 0.004 0.000 0.286 756 T C -0.413 174.375 174.700 0.145 0.000 0.973 756 T CA -0.369 61.788 62.100 0.095 0.000 1.035 756 T CB 0.481 69.379 68.868 0.050 0.000 0.932 756 T HN 0.206 nan 8.240 nan 0.000 0.469 757 H N 1.784 120.964 119.070 0.183 0.000 2.668 757 H HA 0.436 4.994 4.556 0.004 0.000 0.303 757 H C 0.499 175.877 175.328 0.084 0.000 1.074 757 H CA -0.526 55.591 56.048 0.115 0.000 1.406 757 H CB 0.604 30.404 29.762 0.063 0.000 1.442 757 H HN 0.784 nan 8.280 nan 0.000 0.482 758 A N 2.648 125.583 122.820 0.192 0.000 2.483 758 A HA 0.045 4.367 4.320 0.004 0.000 0.238 758 A C 1.546 179.195 177.584 0.108 0.000 1.070 758 A CA 0.267 52.363 52.037 0.098 0.000 0.770 758 A CB 0.183 19.214 19.000 0.052 0.000 1.008 758 A HN 0.852 nan 8.150 nan 0.000 0.497 759 S N 0.409 116.159 115.700 0.084 0.000 2.474 759 S HA -0.128 4.345 4.470 0.004 0.000 0.235 759 S C 0.717 175.370 174.600 0.089 0.000 0.997 759 S CA 1.242 59.495 58.200 0.087 0.000 0.949 759 S CB -0.331 62.908 63.200 0.065 0.000 0.766 759 S HN 0.811 nan 8.310 nan 0.000 0.517 760 D N 0.282 120.736 120.400 0.091 0.000 2.358 760 D HA 0.211 4.854 4.640 0.004 0.000 0.224 760 D C 0.296 176.627 176.300 0.051 0.000 1.123 760 D CA -0.392 53.662 54.000 0.090 0.000 0.833 760 D CB -0.385 40.493 40.800 0.130 0.000 0.946 760 D HN 0.387 nan 8.370 nan 0.000 0.505 761 E N 0.225 120.426 120.200 0.001 0.000 2.418 761 E HA 0.178 4.530 4.350 0.004 0.000 0.261 761 E C -0.829 175.649 176.600 -0.204 0.000 1.070 761 E CA -0.287 56.012 56.400 -0.169 0.000 0.931 761 E CB 0.978 30.430 29.700 -0.415 0.000 0.954 761 E HN -0.037 nan 8.360 nan 0.000 0.439 762 V N 5.394 125.160 119.914 -0.248 0.000 2.357 762 V HA 0.276 4.399 4.120 0.004 0.000 0.284 762 V C -0.715 175.233 176.094 -0.242 0.000 1.018 762 V CA -0.650 61.560 62.300 -0.149 0.000 0.841 762 V CB 0.239 32.012 31.823 -0.084 0.000 0.991 762 V HN 0.589 nan 8.190 nan 0.000 0.437 763 Y N 2.919 123.185 120.300 -0.056 0.000 2.374 763 Y HA 0.517 5.070 4.550 0.004 0.000 0.322 763 Y C 0.330 176.208 175.900 -0.037 0.000 1.275 763 Y CA -0.919 57.142 58.100 -0.067 0.000 1.307 763 Y CB 1.004 39.389 38.460 -0.124 0.000 1.282 763 Y HN 0.481 nan 8.280 nan 0.000 0.509 764 L N 1.982 123.299 121.223 0.157 0.000 2.578 764 L HA 0.223 4.566 4.340 0.004 0.000 0.279 764 L C 1.073 177.891 176.870 -0.088 0.000 1.227 764 L CA 1.627 56.534 54.840 0.111 0.000 0.900 764 L CB -0.304 41.831 42.059 0.126 0.000 1.144 764 L HN 0.889 nan 8.230 nan 0.000 0.496 765 G N 2.557 111.262 108.800 -0.158 0.000 2.176 765 G HA2 -0.230 3.733 3.960 0.004 0.000 0.253 765 G HA3 -0.230 3.733 3.960 0.004 0.000 0.253 765 G C 0.222 175.000 174.900 -0.203 0.000 0.979 765 G CA 0.334 45.123 45.100 -0.518 0.000 0.641 765 G HN 0.646 nan 8.290 nan 0.000 0.530 766 Q N -0.623 119.248 119.800 0.118 0.000 2.387 766 Q HA 0.803 5.146 4.340 0.004 0.000 0.273 766 Q C -0.012 176.084 176.000 0.160 0.000 1.089 766 Q CA -0.833 55.077 55.803 0.179 0.000 0.824 766 Q CB 1.976 30.767 28.738 0.088 0.000 1.367 766 Q HN 0.336 nan 8.270 nan 0.000 0.443 767 R N 0.225 120.764 120.500 0.064 0.000 2.888 767 R HA 0.142 4.484 4.340 0.004 0.000 0.266 767 R C -0.108 176.165 176.300 -0.045 0.000 1.020 767 R CA -0.493 55.515 56.100 -0.153 0.000 0.963 767 R CB 1.004 31.011 30.300 -0.488 0.000 1.197 767 R HN 0.760 nan 8.270 nan 0.000 0.481 768 D N -0.659 119.708 120.400 -0.055 0.000 2.317 768 D HA -0.096 4.547 4.640 0.004 0.000 0.211 768 D C -0.094 176.234 176.300 0.047 0.000 0.966 768 D CA 0.855 54.861 54.000 0.010 0.000 0.876 768 D CB 0.201 41.014 40.800 0.021 0.000 0.927 768 D HN 0.187 nan 8.370 nan 0.000 0.519 769 N N -0.304 118.437 118.700 0.069 0.000 2.336 769 N HA 0.159 4.901 4.740 0.004 0.000 0.290 769 N C -2.330 173.265 175.510 0.142 0.000 1.058 769 N CA -1.453 51.659 53.050 0.103 0.000 0.865 769 N CB 2.569 41.142 38.487 0.143 0.000 1.581 769 N HN -0.248 nan 8.380 nan 0.000 0.480 770 P HA 0.012 nan 4.420 nan 0.000 0.234 770 P C -0.038 177.116 177.300 -0.244 0.000 1.167 770 P CA 0.953 63.987 63.100 -0.110 0.000 0.763 770 P CB 0.197 31.695 31.700 -0.336 0.000 0.835 771 H N -1.104 118.014 119.070 0.081 0.000 2.475 771 H HA 0.095 4.653 4.556 0.004 0.000 0.276 771 H C 1.465 176.756 175.328 -0.063 0.000 1.126 771 H CA -0.517 55.498 56.048 -0.055 0.000 1.023 771 H CB -0.553 29.185 29.762 -0.039 0.000 1.669 771 H HN 0.390 nan 8.280 nan 0.000 0.573 772 W N 0.734 122.056 121.300 0.036 0.000 2.421 772 W HA -0.015 4.648 4.660 0.004 0.000 0.270 772 W C -0.238 176.289 176.519 0.012 0.000 1.233 772 W CA 0.757 58.109 57.345 0.011 0.000 1.226 772 W CB -0.420 29.015 29.460 -0.041 0.000 1.121 772 W HN 0.057 nan 8.180 nan 0.000 0.579 773 T N 0.135 114.332 114.554 -0.595 0.000 2.900 773 T HA 0.286 4.638 4.350 0.004 0.000 0.303 773 T C 0.890 175.363 174.700 -0.378 0.000 1.142 773 T CA 0.131 61.948 62.100 -0.472 0.000 1.007 773 T CB 1.703 70.225 68.868 -0.578 0.000 1.156 773 T HN -0.007 nan 8.240 nan 0.000 0.490 774 S N 1.484 117.042 115.700 -0.236 0.000 2.562 774 S HA 0.136 4.609 4.470 0.004 0.000 0.221 774 S C 0.160 174.696 174.600 -0.107 0.000 0.975 774 S CA -0.066 58.050 58.200 -0.140 0.000 0.918 774 S CB -0.138 63.040 63.200 -0.037 0.000 0.772 774 S HN 0.676 nan 8.310 nan 0.000 0.531 775 D N 3.173 123.490 120.400 -0.137 0.000 2.344 775 D HA 0.222 4.864 4.640 0.004 0.000 0.253 775 D C 1.252 177.502 176.300 -0.083 0.000 1.255 775 D CA 0.184 54.131 54.000 -0.088 0.000 0.894 775 D CB 1.496 42.276 40.800 -0.034 0.000 1.067 775 D HN 0.414 nan 8.370 nan 0.000 0.492 776 S N 2.953 118.620 115.700 -0.053 0.000 2.402 776 S HA -0.179 4.293 4.470 0.004 0.000 0.229 776 S C 1.478 176.087 174.600 0.015 0.000 1.021 776 S CA 0.703 58.890 58.200 -0.021 0.000 0.974 776 S CB 0.023 63.215 63.200 -0.014 0.000 0.800 776 S HN 0.359 nan 8.310 nan 0.000 0.484 777 K N 1.592 121.990 120.400 -0.003 0.000 2.097 777 K HA 0.087 4.409 4.320 0.004 0.000 0.206 777 K C 2.533 179.205 176.600 0.121 0.000 1.049 777 K CA 1.148 57.450 56.287 0.026 0.000 0.933 777 K CB -0.497 31.974 32.500 -0.047 0.000 0.717 777 K HN 0.517 nan 8.250 nan 0.000 0.442 778 A N 1.573 124.474 122.820 0.136 0.000 1.898 778 A HA -0.086 4.236 4.320 0.004 0.000 0.216 778 A C 2.146 180.020 177.584 0.483 0.000 1.181 778 A CA 1.014 53.277 52.037 0.378 0.000 0.620 778 A CB -0.571 18.652 19.000 0.371 0.000 0.819 778 A HN 0.125 nan 8.150 nan 0.000 0.442 779 L N -0.778 120.573 121.223 0.213 0.000 2.042 779 L HA -0.286 4.057 4.340 0.004 0.000 0.210 779 L C 2.907 179.963 176.870 0.311 0.000 1.076 779 L CA 1.761 56.746 54.840 0.242 0.000 0.749 779 L CB -0.632 41.453 42.059 0.043 0.000 0.893 779 L HN 0.487 nan 8.230 nan 0.000 0.432 780 Q N -0.382 119.553 119.800 0.225 0.000 2.046 780 Q HA -0.167 4.175 4.340 0.004 0.000 0.200 780 Q C 2.473 178.624 176.000 0.252 0.000 0.975 780 Q CA 1.541 57.457 55.803 0.188 0.000 0.836 780 Q CB -0.302 28.510 28.738 0.124 0.000 0.896 780 Q HN 0.553 nan 8.270 nan 0.000 0.428 781 A N 0.458 123.495 122.820 0.361 0.000 1.940 781 A HA -0.207 4.116 4.320 0.004 0.000 0.219 781 A C 1.857 179.743 177.584 0.503 0.000 1.176 781 A CA 1.237 53.562 52.037 0.481 0.000 0.631 781 A CB -0.718 18.665 19.000 0.637 0.000 0.814 781 A HN 0.455 nan 8.150 nan 0.000 0.446 782 F N 0.210 120.352 119.950 0.321 0.000 2.206 782 F HA -0.105 4.425 4.527 0.005 0.000 0.298 782 F C 2.462 178.257 175.800 -0.009 0.000 1.090 782 F CA 1.721 59.657 58.000 -0.107 0.000 1.323 782 F CB -0.178 38.846 39.000 0.040 0.000 1.028 782 F HN 0.189 nan 8.300 nan 0.000 0.492 783 Q N 0.840 120.667 119.800 0.044 0.000 2.061 783 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 783 Q C 2.257 178.196 176.000 -0.102 0.000 0.984 783 Q CA 1.718 57.482 55.803 -0.065 0.000 0.846 783 Q CB -0.344 28.420 28.738 0.045 0.000 0.902 783 Q HN 0.466 nan 8.270 nan 0.000 0.421 784 K N -0.307 120.098 120.400 0.008 0.000 2.063 784 K HA -0.159 4.163 4.320 0.004 0.000 0.208 784 K C 2.012 178.618 176.600 0.010 0.000 1.048 784 K CA 1.154 57.459 56.287 0.030 0.000 0.928 784 K CB -0.351 32.215 32.500 0.110 0.000 0.713 784 K HN 0.098 nan 8.250 nan 0.000 0.442 785 F N 1.626 121.455 119.950 -0.203 0.000 2.069 785 F HA -0.132 4.397 4.527 0.004 0.000 0.298 785 F C 2.136 177.708 175.800 -0.379 0.000 1.113 785 F CA 1.804 59.623 58.000 -0.301 0.000 1.214 785 F CB -1.003 37.660 39.000 -0.561 0.000 0.978 785 F HN 0.005 nan 8.300 nan 0.000 0.474 786 G N 0.283 108.658 108.800 -0.709 0.000 2.440 786 G HA2 -0.326 3.636 3.960 0.004 0.000 0.218 786 G HA3 -0.326 3.636 3.960 0.004 0.000 0.218 786 G C 1.583 176.248 174.900 -0.393 0.000 1.154 786 G CA 0.977 45.675 45.100 -0.668 0.000 0.767 786 G HN 0.373 nan 8.290 nan 0.000 0.552 787 N N 0.689 119.234 118.700 -0.257 0.000 2.120 787 N HA -0.090 4.653 4.740 0.004 0.000 0.188 787 N C 2.031 177.454 175.510 -0.145 0.000 1.024 787 N CA 1.332 54.283 53.050 -0.164 0.000 0.852 787 N CB -0.280 38.147 38.487 -0.099 0.000 1.003 787 N HN 0.253 nan 8.380 nan 0.000 0.424 788 K N 1.374 121.696 120.400 -0.130 0.000 2.057 788 K HA 0.043 4.365 4.320 0.004 0.000 0.207 788 K C 1.939 178.462 176.600 -0.129 0.000 1.049 788 K CA 0.849 57.088 56.287 -0.080 0.000 0.931 788 K CB -0.464 32.041 32.500 0.007 0.000 0.714 788 K HN 0.142 nan 8.250 nan 0.000 0.440 789 L N 0.344 121.417 121.223 -0.250 0.000 2.083 789 L HA -0.170 4.173 4.340 0.004 0.000 0.209 789 L C 2.265 179.014 176.870 -0.201 0.000 1.083 789 L CA 1.439 56.127 54.840 -0.253 0.000 0.752 789 L CB -0.338 41.470 42.059 -0.418 0.000 0.899 789 L HN 0.157 nan 8.230 nan 0.000 0.433 790 K N -0.105 120.173 120.400 -0.202 0.000 2.057 790 K HA -0.229 4.093 4.320 0.004 0.000 0.207 790 K C 2.057 178.574 176.600 -0.138 0.000 1.049 790 K CA 1.435 57.620 56.287 -0.170 0.000 0.931 790 K CB -0.132 32.275 32.500 -0.156 0.000 0.714 790 K HN 0.293 nan 8.250 nan 0.000 0.440 791 E N 1.191 121.324 120.200 -0.112 0.000 2.077 791 E HA -0.202 4.150 4.350 0.004 0.000 0.193 791 E C 1.961 178.514 176.600 -0.079 0.000 0.989 791 E CA 1.085 57.436 56.400 -0.082 0.000 0.800 791 E CB -0.014 29.653 29.700 -0.056 0.000 0.746 791 E HN 0.250 nan 8.360 nan 0.000 0.452 792 I N 0.906 121.430 120.570 -0.077 0.000 2.226 792 I HA -0.246 3.927 4.170 0.004 0.000 0.245 792 I C 2.622 178.670 176.117 -0.116 0.000 1.100 792 I CA 1.288 62.552 61.300 -0.061 0.000 1.374 792 I CB -0.271 37.711 38.000 -0.029 0.000 1.057 792 I HN 0.224 nan 8.210 nan 0.000 0.413 793 E N 1.035 121.126 120.200 -0.180 0.000 2.118 793 E HA -0.271 4.082 4.350 0.004 0.000 0.195 793 E C 2.010 178.413 176.600 -0.329 0.000 0.992 793 E CA 1.439 57.644 56.400 -0.326 0.000 0.804 793 E CB 0.066 29.564 29.700 -0.336 0.000 0.741 793 E HN 0.484 nan 8.360 nan 0.000 0.458 794 E N 0.360 120.438 120.200 -0.203 0.000 2.077 794 E HA -0.226 4.126 4.350 0.004 0.000 0.193 794 E C 2.088 178.622 176.600 -0.110 0.000 0.989 794 E CA 1.063 57.375 56.400 -0.147 0.000 0.800 794 E CB -0.075 29.567 29.700 -0.097 0.000 0.746 794 E HN 0.133 nan 8.360 nan 0.000 0.452 795 K N 1.015 121.364 120.400 -0.085 0.000 2.057 795 K HA -0.145 4.178 4.320 0.004 0.000 0.207 795 K C 2.089 178.674 176.600 -0.026 0.000 1.049 795 K CA 0.956 57.220 56.287 -0.039 0.000 0.931 795 K CB -0.006 32.485 32.500 -0.015 0.000 0.714 795 K HN 0.100 nan 8.250 nan 0.000 0.440 796 L N 0.532 121.715 121.223 -0.066 0.000 2.156 796 L HA -0.126 4.216 4.340 0.004 0.000 0.208 796 L C 2.360 179.258 176.870 0.047 0.000 1.095 796 L CA 0.487 55.334 54.840 0.012 0.000 0.770 796 L CB -0.343 41.729 42.059 0.022 0.000 0.914 796 L HN 0.008 nan 8.230 nan 0.000 0.439 797 V N 0.132 119.977 119.914 -0.115 0.000 2.343 797 V HA -0.276 3.847 4.120 0.004 0.000 0.247 797 V C 2.648 178.775 176.094 0.055 0.000 1.051 797 V CA 1.754 64.056 62.300 0.004 0.000 1.036 797 V CB -0.626 31.145 31.823 -0.088 0.000 0.654 797 V HN 0.427 nan 8.190 nan 0.000 0.451 798 R N -0.333 120.178 120.500 0.019 0.000 2.096 798 R HA -0.120 4.223 4.340 0.004 0.000 0.235 798 R C 2.534 178.868 176.300 0.056 0.000 1.127 798 R CA 1.342 57.461 56.100 0.032 0.000 0.968 798 R CB -0.344 29.965 30.300 0.014 0.000 0.861 798 R HN 0.499 nan 8.270 nan 0.000 0.440 799 R N 0.331 120.874 120.500 0.071 0.000 2.081 799 R HA -0.061 4.281 4.340 0.004 0.000 0.235 799 R C 1.888 178.256 176.300 0.113 0.000 1.131 799 R CA 1.251 57.405 56.100 0.090 0.000 0.960 799 R CB -0.264 30.101 30.300 0.107 0.000 0.856 799 R HN 0.220 nan 8.270 nan 0.000 0.436 800 N N 0.573 119.364 118.700 0.151 0.000 2.309 800 N HA -0.089 4.654 4.740 0.004 0.000 0.182 800 N C 0.902 176.483 175.510 0.117 0.000 1.018 800 N CA 0.927 54.072 53.050 0.159 0.000 0.876 800 N CB -0.168 38.447 38.487 0.213 0.000 0.972 800 N HN 0.201 nan 8.380 nan 0.000 0.434 801 N N 0.799 119.557 118.700 0.097 0.000 2.398 801 N HA -0.061 4.682 4.740 0.004 0.000 0.188 801 N C -0.347 175.198 175.510 0.058 0.000 1.122 801 N CA 0.200 53.294 53.050 0.072 0.000 0.866 801 N CB 0.011 38.535 38.487 0.061 0.000 0.970 801 N HN 0.180 nan 8.380 nan 0.000 0.462 802 D N 1.251 121.687 120.400 0.060 0.000 2.336 802 D HA 0.120 4.762 4.640 0.004 0.000 0.249 802 D C -1.673 174.655 176.300 0.047 0.000 1.213 802 D CA -2.043 51.986 54.000 0.048 0.000 0.870 802 D CB 1.523 42.351 40.800 0.047 0.000 1.076 802 D HN 0.020 nan 8.370 nan 0.000 0.483 803 P HA -0.065 nan 4.420 nan 0.000 0.222 803 P C 1.155 178.476 177.300 0.035 0.000 1.147 803 P CA 0.610 63.733 63.100 0.038 0.000 0.790 803 P CB 0.311 32.030 31.700 0.031 0.000 0.780 804 S N -0.867 114.852 115.700 0.032 0.000 2.507 804 S HA 0.022 4.494 4.470 0.004 0.000 0.235 804 S C 1.330 175.948 174.600 0.030 0.000 0.988 804 S CA 0.797 59.014 58.200 0.028 0.000 0.944 804 S CB -0.659 62.556 63.200 0.025 0.000 0.762 804 S HN 0.192 nan 8.310 nan 0.000 0.526 805 L N 0.788 122.034 121.223 0.038 0.000 2.857 805 L HA 0.247 4.589 4.340 0.004 0.000 0.249 805 L C 2.128 179.028 176.870 0.050 0.000 1.172 805 L CA -0.063 54.802 54.840 0.042 0.000 0.980 805 L CB -0.146 41.944 42.059 0.052 0.000 1.299 805 L HN 0.154 nan 8.230 nan 0.000 0.535 806 Q N 1.545 121.374 119.800 0.049 0.000 2.124 806 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 806 Q C 1.953 177.985 176.000 0.053 0.000 0.977 806 Q CA 2.071 57.907 55.803 0.056 0.000 0.850 806 Q CB -0.045 28.723 28.738 0.049 0.000 0.901 806 Q HN 0.508 nan 8.270 nan 0.000 0.429 807 G N 0.730 109.553 108.800 0.038 0.000 2.422 807 G HA2 -0.252 3.711 3.960 0.004 0.000 0.218 807 G HA3 -0.252 3.711 3.960 0.004 0.000 0.218 807 G C 1.323 176.240 174.900 0.029 0.000 1.146 807 G CA 0.878 45.997 45.100 0.032 0.000 0.769 807 G HN 0.361 nan 8.290 nan 0.000 0.547 808 N N -0.180 118.533 118.700 0.021 0.000 2.432 808 N HA 0.075 4.818 4.740 0.004 0.000 0.174 808 N C 2.225 177.759 175.510 0.040 0.000 1.037 808 N CA 0.191 53.245 53.050 0.007 0.000 0.892 808 N CB -0.100 38.369 38.487 -0.030 0.000 1.049 808 N HN 0.266 nan 8.380 nan 0.000 0.442 809 R N -0.251 120.293 120.500 0.072 0.000 2.161 809 R HA 0.171 4.514 4.340 0.004 0.000 0.213 809 R C 0.820 177.228 176.300 0.181 0.000 1.055 809 R CA 0.710 56.889 56.100 0.132 0.000 0.996 809 R CB 0.237 30.620 30.300 0.139 0.000 0.901 809 R HN 0.094 nan 8.270 nan 0.000 0.456 810 L N -1.706 119.601 121.223 0.139 0.000 2.663 810 L HA 0.316 4.658 4.340 0.004 0.000 0.218 810 L C 0.989 177.935 176.870 0.126 0.000 1.043 810 L CA 0.931 55.855 54.840 0.140 0.000 0.876 810 L CB 0.011 42.133 42.059 0.106 0.000 1.263 810 L HN 0.291 nan 8.230 nan 0.000 0.486 811 G N 0.642 109.501 108.800 0.098 0.000 2.752 811 G HA2 -0.229 3.733 3.960 0.004 0.000 0.234 811 G HA3 -0.229 3.733 3.960 0.004 0.000 0.234 811 G C -1.982 172.964 174.900 0.076 0.000 1.367 811 G CA -0.069 45.083 45.100 0.087 0.000 0.879 811 G HN 0.125 nan 8.290 nan 0.000 0.563 812 P HA 0.001 nan 4.420 nan 0.000 0.229 812 P C 1.955 179.291 177.300 0.059 0.000 1.160 812 P CA 1.932 65.064 63.100 0.054 0.000 0.777 812 P CB -0.252 31.474 31.700 0.044 0.000 0.814 813 V N -3.965 115.998 119.914 0.083 0.000 3.141 813 V HA -0.035 4.087 4.120 0.004 0.000 0.265 813 V C 0.761 176.887 176.094 0.054 0.000 1.126 813 V CA 0.598 62.944 62.300 0.077 0.000 1.141 813 V CB -1.464 30.425 31.823 0.109 0.000 0.743 813 V HN 0.021 nan 8.190 nan 0.000 0.492 814 Q N -0.450 119.388 119.800 0.063 0.000 2.460 814 Q HA -0.200 4.143 4.340 0.004 0.000 0.311 814 Q C -0.411 175.621 176.000 0.053 0.000 1.396 814 Q CA 0.955 56.792 55.803 0.057 0.000 0.838 814 Q CB -1.656 27.106 28.738 0.040 0.000 1.140 814 Q HN 0.685 nan 8.270 nan 0.000 0.415 815 L N 0.801 122.068 121.223 0.073 0.000 2.356 815 L HA 0.467 4.810 4.340 0.004 0.000 0.264 815 L C -2.392 174.573 176.870 0.157 0.000 1.029 815 L CA -1.794 53.074 54.840 0.048 0.000 0.897 815 L CB 1.274 43.292 42.059 -0.069 0.000 1.256 815 L HN -0.176 nan 8.230 nan 0.000 0.444 816 P HA -0.050 nan 4.420 nan 0.000 0.264 816 P C -1.279 176.177 177.300 0.261 0.000 1.183 816 P CA 0.277 63.487 63.100 0.184 0.000 0.763 816 P CB 0.044 31.816 31.700 0.121 0.000 0.807 817 Y N 3.347 123.735 120.300 0.147 0.000 2.640 817 Y HA 0.131 4.684 4.550 0.004 0.000 0.355 817 Y C 1.106 176.933 175.900 -0.122 0.000 1.088 817 Y CA 0.590 58.751 58.100 0.101 0.000 1.443 817 Y CB -0.206 38.332 38.460 0.131 0.000 1.224 817 Y HN 0.359 nan 8.280 nan 0.000 0.516 818 T N 1.531 115.647 114.554 -0.731 0.000 3.084 818 T HA 0.129 4.482 4.350 0.004 0.000 0.270 818 T C 1.385 175.518 174.700 -0.945 0.000 1.008 818 T CA -0.098 61.370 62.100 -1.053 0.000 0.900 818 T CB -0.238 67.984 68.868 -1.076 0.000 1.084 818 T HN 0.645 nan 8.240 nan 0.000 0.538 819 L N 0.240 120.737 121.223 -1.210 0.000 2.275 819 L HA 0.227 4.569 4.340 0.004 0.000 0.215 819 L C 1.768 178.431 176.870 -0.344 0.000 1.119 819 L CA 1.105 55.443 54.840 -0.837 0.000 0.790 819 L CB -0.196 41.352 42.059 -0.851 0.000 0.919 819 L HN 0.346 nan 8.230 nan 0.000 0.443 820 L N -1.521 119.569 121.223 -0.222 0.000 2.769 820 L HA 0.119 4.461 4.340 0.004 0.000 0.240 820 L C -0.183 176.777 176.870 0.150 0.000 1.163 820 L CA -0.582 54.289 54.840 0.053 0.000 0.962 820 L CB 0.040 42.208 42.059 0.181 0.000 1.258 820 L HN 0.017 nan 8.230 nan 0.000 0.513 821 Y N 1.265 121.497 120.300 -0.113 0.000 2.721 821 Y HA 0.031 4.583 4.550 0.004 0.000 0.329 821 Y C -1.213 174.622 175.900 -0.108 0.000 1.211 821 Y CA -2.562 55.478 58.100 -0.100 0.000 1.512 821 Y CB -0.099 38.288 38.460 -0.121 0.000 1.249 821 Y HN -0.028 nan 8.280 nan 0.000 0.549 822 P HA -0.107 nan 4.420 nan 0.000 0.217 822 P C 0.113 177.329 177.300 -0.140 0.000 1.150 822 P CA 1.415 64.485 63.100 -0.050 0.000 0.832 822 P CB 0.230 31.863 31.700 -0.111 0.000 0.787 823 S N -2.022 113.552 115.700 -0.211 0.000 2.654 823 S HA 0.662 5.134 4.470 0.004 0.000 0.283 823 S C -0.128 174.211 174.600 -0.436 0.000 1.180 823 S CA -0.467 57.482 58.200 -0.419 0.000 1.021 823 S CB 1.537 64.546 63.200 -0.318 0.000 1.018 823 S HN -0.010 nan 8.310 nan 0.000 0.532 824 S N 0.089 115.367 115.700 -0.703 0.000 2.552 824 S HA 0.396 4.869 4.470 0.004 0.000 0.272 824 S C -1.433 172.933 174.600 -0.391 0.000 1.150 824 S CA -0.710 57.214 58.200 -0.460 0.000 0.849 824 S CB 1.209 64.148 63.200 -0.435 0.000 1.113 824 S HN 0.774 nan 8.310 nan 0.000 0.458 825 E N 1.891 121.999 120.200 -0.154 0.000 2.385 825 E HA 0.218 4.571 4.350 0.004 0.000 0.254 825 E C 0.224 176.842 176.600 0.030 0.000 1.228 825 E CA -0.543 55.823 56.400 -0.057 0.000 0.956 825 E CB 0.242 29.933 29.700 -0.015 0.000 1.116 825 E HN 0.771 nan 8.360 nan 0.000 0.507 826 E N 0.425 120.669 120.200 0.073 0.000 2.422 826 E HA 0.246 4.599 4.350 0.004 0.000 0.260 826 E C 0.554 177.236 176.600 0.136 0.000 1.108 826 E CA 0.301 56.778 56.400 0.128 0.000 0.943 826 E CB 0.509 30.264 29.700 0.093 0.000 0.961 826 E HN 0.595 nan 8.360 nan 0.000 0.443 827 G N 0.912 109.808 108.800 0.159 0.000 2.447 827 G HA2 -0.177 3.786 3.960 0.004 0.000 0.220 827 G HA3 -0.177 3.786 3.960 0.004 0.000 0.220 827 G C -0.969 174.006 174.900 0.124 0.000 1.261 827 G CA -0.291 44.875 45.100 0.111 0.000 1.000 827 G HN 0.649 nan 8.290 nan 0.000 0.515 828 L N 2.184 123.467 121.223 0.100 0.000 2.397 828 L HA 0.506 4.849 4.340 0.004 0.000 0.263 828 L C 1.884 178.883 176.870 0.215 0.000 1.136 828 L CA 0.485 55.400 54.840 0.126 0.000 1.019 828 L CB 0.225 42.325 42.059 0.069 0.000 1.352 828 L HN 0.976 nan 8.230 nan 0.000 0.420 829 T N -0.756 113.916 114.554 0.197 0.000 3.023 829 T HA 0.040 4.393 4.350 0.004 0.000 0.253 829 T C 0.877 175.676 174.700 0.165 0.000 1.038 829 T CA -0.212 62.010 62.100 0.203 0.000 0.962 829 T CB -0.079 68.892 68.868 0.172 0.000 1.018 829 T HN 0.399 nan 8.240 nan 0.000 0.521 830 F N 2.479 122.358 119.950 -0.118 0.000 3.057 830 F HA -0.255 4.274 4.527 0.004 0.000 0.287 830 F C 0.173 175.846 175.800 -0.211 0.000 0.834 830 F CA 0.931 58.770 58.000 -0.267 0.000 1.147 830 F CB -1.289 37.303 39.000 -0.679 0.000 1.245 830 F HN 0.732 nan 8.300 nan 0.000 0.509 831 R N -0.296 120.125 120.500 -0.131 0.000 2.733 831 R HA 0.721 5.063 4.340 0.004 0.000 0.272 831 R C 0.059 176.338 176.300 -0.036 0.000 1.029 831 R CA -0.804 55.183 56.100 -0.188 0.000 0.888 831 R CB 1.302 31.477 30.300 -0.209 0.000 1.251 831 R HN 1.299 nan 8.270 nan 0.000 0.464 832 G N 0.799 109.554 108.800 -0.076 0.000 3.055 832 G HA2 -0.003 3.959 3.960 0.004 0.000 0.686 832 G HA3 -0.003 3.959 3.960 0.004 0.000 0.686 832 G C -0.879 174.041 174.900 0.033 0.000 1.087 832 G CA -0.555 44.480 45.100 -0.107 0.000 0.779 832 G HN 0.547 nan 8.290 nan 0.000 0.599 833 I N 4.090 124.743 120.570 0.140 0.000 2.371 833 I HA 0.265 4.437 4.170 0.004 0.000 0.282 833 I C -2.005 174.247 176.117 0.225 0.000 1.031 833 I CA -2.201 59.205 61.300 0.178 0.000 1.180 833 I CB 1.945 40.026 38.000 0.135 0.000 1.336 833 I HN 0.198 nan 8.210 nan 0.000 0.467 834 P HA 0.093 nan 4.420 nan 0.000 0.270 834 P C 0.364 177.717 177.300 0.089 0.000 1.223 834 P CA -0.184 62.886 63.100 -0.050 0.000 0.785 834 P CB 0.645 32.363 31.700 0.029 0.000 0.923 835 N N -0.715 118.004 118.700 0.032 0.000 2.289 835 N HA -0.069 4.674 4.740 0.004 0.000 0.184 835 N C 0.680 176.317 175.510 0.211 0.000 1.016 835 N CA 1.156 54.278 53.050 0.119 0.000 0.872 835 N CB -0.162 38.240 38.487 -0.141 0.000 0.973 835 N HN 0.548 nan 8.380 nan 0.000 0.433 836 S N -1.129 114.642 115.700 0.118 0.000 2.685 836 S HA 0.537 5.009 4.470 0.004 0.000 0.282 836 S C -0.396 174.209 174.600 0.008 0.000 1.159 836 S CA -0.879 57.380 58.200 0.099 0.000 0.833 836 S CB 1.277 64.519 63.200 0.071 0.000 1.151 836 S HN 0.000 nan 8.310 nan 0.000 0.485 837 I N 3.030 123.504 120.570 -0.161 0.000 2.278 837 I HA 0.178 4.350 4.170 0.004 0.000 0.300 837 I C 1.082 177.039 176.117 -0.267 0.000 1.174 837 I CA -0.163 60.789 61.300 -0.580 0.000 1.347 837 I CB 0.396 37.935 38.000 -0.768 0.000 1.473 837 I HN 0.819 nan 8.210 nan 0.000 0.595 838 S N 4.769 120.433 115.700 -0.060 0.000 2.539 838 S HA 0.363 4.835 4.470 0.004 0.000 0.221 838 S C 0.156 174.862 174.600 0.177 0.000 0.987 838 S CA -0.224 58.032 58.200 0.093 0.000 0.929 838 S CB 0.365 63.640 63.200 0.126 0.000 0.832 838 S HN 0.445 nan 8.310 nan 0.000 0.492 839 I N 0.000 120.710 120.570 0.234 0.000 2.984 839 I HA 0.000 4.172 4.170 0.004 0.000 0.288 839 I CA 0.000 61.473 61.300 0.288 0.000 1.566 839 I CB 0.000 38.154 38.000 0.257 0.000 1.214 839 I HN 0.000 nan 8.210 nan 0.000 0.494