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 1o9j_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLPAPLTNIK IQHTKLFINN EWHESVSGKT FPVFNPATEE KICEVEEADK DATA SEQUENCE EDVDKAVKAA REAFQMGSPW RTMDASERGQ LIYKLADLIE RDRLLLATLE DATA SEQUENCE SINAGKVFAS AYLMDLDYCI KALRYCAGWA DKIQGRTIPV DGEFFSYTRH DATA SEQUENCE EPIGVCGLIF PWNAPMILLA CKIGPALCCG NTVIVKPAEQ TPLTALHVAS DATA SEQUENCE LIKEAGFPPG VVNIVPGYGP TAGAAISSHM DVDKVAFTGS TEVGKMIQEA DATA SEQUENCE AAKSNLKRVT LELGAKNPCI VFADADLDSA VEFAHQGVFT NQGQSCIAAS DATA SEQUENCE KLFVEEAIYD EFVQRSVERA KKYVFGNPLT PGVNHGPQIN KAQHNKIMEL DATA SEQUENCE IESGKKEGAK LECGGGPWGN KGYFIQPTVF SNVTDDMRIA KEEIFGPVQQ DATA SEQUENCE IMKFKSLDEV IKRANNTYYG LVAGVFTKDL DKAVTVSSAL QAGTVWVNCY DATA SEQUENCE LAASAQSPAG GFKMSGHGRE MGEYGIHEYT EVKTVTMKIS EKNS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.014 0.000 2.045 7 D CA 0.000 54.029 54.000 0.049 0.000 0.868 7 D CB 0.000 40.814 40.800 0.023 0.000 0.688 8 L N 1.801 123.007 121.223 -0.028 0.000 2.433 8 L HA 0.321 4.665 4.340 0.008 0.000 0.275 8 L C -1.865 174.923 176.870 -0.136 0.000 1.128 8 L CA -0.310 54.453 54.840 -0.129 0.000 0.875 8 L CB 0.003 42.033 42.059 -0.049 0.000 1.171 8 L HN 0.288 nan 8.230 nan 0.000 0.463 9 P HA 0.386 nan 4.420 nan 0.000 0.282 9 P C -1.304 175.968 177.300 -0.048 0.000 1.287 9 P CA -0.745 62.277 63.100 -0.130 0.000 0.792 9 P CB 0.765 32.372 31.700 -0.155 0.000 1.163 10 A N 0.937 123.719 122.820 -0.063 0.000 2.316 10 A HA 0.577 4.902 4.320 0.008 0.000 0.284 10 A C -2.021 175.414 177.584 -0.247 0.000 1.115 10 A CA -1.315 50.650 52.037 -0.119 0.000 0.812 10 A CB -0.922 18.014 19.000 -0.107 0.000 1.064 10 A HN 0.461 nan 8.150 nan 0.000 0.489 11 P HA 0.247 nan 4.420 nan 0.000 0.274 11 P C -0.615 176.472 177.300 -0.356 0.000 1.246 11 P CA -0.247 62.354 63.100 -0.833 0.000 0.795 11 P CB 0.431 31.400 31.700 -1.217 0.000 1.006 12 L N 1.210 122.289 121.223 -0.241 0.000 2.416 12 L HA 0.088 4.432 4.340 0.008 0.000 0.272 12 L C 1.996 178.792 176.870 -0.124 0.000 1.161 12 L CA 0.168 54.935 54.840 -0.121 0.000 0.845 12 L CB 0.235 42.262 42.059 -0.053 0.000 1.119 12 L HN 0.544 nan 8.230 nan 0.000 0.464 13 T N -1.175 113.325 114.554 -0.090 0.000 3.044 13 T HA 0.080 4.435 4.350 0.008 0.000 0.250 13 T C 0.607 175.276 174.700 -0.051 0.000 1.081 13 T CA 0.101 62.155 62.100 -0.077 0.000 1.040 13 T CB -0.131 68.696 68.868 -0.069 0.000 0.962 13 T HN 0.647 nan 8.240 nan 0.000 0.506 14 N N 0.378 119.054 118.700 -0.041 0.000 2.969 14 N HA 0.345 5.090 4.740 0.008 0.000 0.230 14 N C -1.711 173.785 175.510 -0.023 0.000 1.397 14 N CA -0.373 52.660 53.050 -0.030 0.000 0.762 14 N CB 1.318 39.788 38.487 -0.027 0.000 1.495 14 N HN 0.331 nan 8.380 nan 0.000 0.583 15 I N 1.297 121.856 120.570 -0.019 0.000 2.474 15 I HA 0.150 4.325 4.170 0.008 0.000 0.287 15 I C 0.074 176.183 176.117 -0.015 0.000 1.048 15 I CA -0.310 60.984 61.300 -0.010 0.000 1.383 15 I CB 0.452 38.452 38.000 -0.000 0.000 1.412 15 I HN 0.259 nan 8.210 nan 0.000 0.531 16 K N 7.652 128.043 120.400 -0.015 0.000 2.285 16 K HA 0.306 4.631 4.320 0.008 0.000 0.286 16 K C -0.802 175.775 176.600 -0.038 0.000 1.072 16 K CA -0.549 55.718 56.287 -0.033 0.000 0.913 16 K CB 0.541 33.018 32.500 -0.038 0.000 1.067 16 K HN 0.516 nan 8.250 nan 0.000 0.479 17 I N 4.906 125.444 120.570 -0.053 0.000 2.347 17 I HA -0.020 4.155 4.170 0.008 0.000 0.294 17 I C 1.248 177.279 176.117 -0.143 0.000 1.090 17 I CA 0.446 61.709 61.300 -0.062 0.000 1.314 17 I CB 1.137 39.103 38.000 -0.056 0.000 1.423 17 I HN 0.718 nan 8.210 nan 0.000 0.503 18 Q N 3.841 123.501 119.800 -0.234 0.000 2.373 18 Q HA 0.144 4.489 4.340 0.008 0.000 0.210 18 Q C -0.224 175.355 176.000 -0.703 0.000 0.913 18 Q CA 0.511 56.013 55.803 -0.501 0.000 0.911 18 Q CB 0.546 28.883 28.738 -0.669 0.000 1.040 18 Q HN 0.569 nan 8.270 nan 0.000 0.521 19 H N -0.270 118.673 119.070 -0.213 0.000 2.638 19 H HA 0.197 4.758 4.556 0.008 0.000 0.317 19 H C 0.170 175.378 175.328 -0.200 0.000 1.006 19 H CA 0.130 55.958 56.048 -0.366 0.000 1.222 19 H CB 1.399 30.958 29.762 -0.339 0.000 1.419 19 H HN 0.123 nan 8.280 nan 0.000 0.489 20 T N -0.346 114.133 114.554 -0.125 0.000 3.087 20 T HA 0.228 4.583 4.350 0.008 0.000 0.283 20 T C 0.556 175.277 174.700 0.036 0.000 0.956 20 T CA -0.366 61.705 62.100 -0.050 0.000 0.894 20 T CB 0.792 69.597 68.868 -0.104 0.000 1.160 20 T HN 0.158 nan 8.240 nan 0.000 0.532 21 K N 1.040 121.513 120.400 0.122 0.000 2.168 21 K HA 0.721 5.046 4.320 0.008 0.000 0.239 21 K C -0.385 176.522 176.600 0.511 0.000 0.999 21 K CA -0.911 55.557 56.287 0.301 0.000 0.900 21 K CB 1.084 33.791 32.500 0.345 0.000 1.111 21 K HN 0.169 nan 8.250 nan 0.000 0.452 22 L N 1.751 123.212 121.223 0.398 0.000 2.426 22 L HA 0.272 4.617 4.340 0.008 0.000 0.271 22 L C -0.234 176.833 176.870 0.328 0.000 1.169 22 L CA -0.154 54.875 54.840 0.314 0.000 0.836 22 L CB 0.104 42.271 42.059 0.179 0.000 1.112 22 L HN 0.444 nan 8.230 nan 0.000 0.465 23 F N 4.566 124.497 119.950 -0.032 0.000 2.347 23 F HA 0.586 5.118 4.527 0.008 0.000 0.366 23 F C -0.384 175.250 175.800 -0.276 0.000 1.107 23 F CA -0.374 57.419 58.000 -0.345 0.000 1.058 23 F CB 0.556 39.246 39.000 -0.516 0.000 1.236 23 F HN 0.190 nan 8.300 nan 0.000 0.456 24 I N 6.026 126.252 120.570 -0.573 0.000 2.500 24 I HA 0.201 4.376 4.170 0.008 0.000 0.286 24 I C -0.064 175.764 176.117 -0.482 0.000 1.063 24 I CA -0.754 60.246 61.300 -0.500 0.000 1.062 24 I CB 1.710 39.345 38.000 -0.610 0.000 1.223 24 I HN 0.672 nan 8.210 nan 0.000 0.435 25 N N 4.906 123.366 118.700 -0.399 0.000 2.780 25 N HA -0.191 4.553 4.740 0.008 0.000 0.248 25 N C -0.068 175.220 175.510 -0.370 0.000 1.102 25 N CA 0.455 53.337 53.050 -0.281 0.000 0.697 25 N CB -0.379 38.016 38.487 -0.153 0.000 1.028 25 N HN 0.871 nan 8.380 nan 0.000 0.554 26 N N -0.714 117.577 118.700 -0.681 0.000 2.708 26 N HA -0.181 4.564 4.740 0.008 0.000 0.251 26 N C -1.048 174.021 175.510 -0.735 0.000 1.123 26 N CA 1.746 54.329 53.050 -0.780 0.000 0.739 26 N CB -0.489 37.853 38.487 -0.243 0.000 1.113 26 N HN 0.610 nan 8.380 nan 0.000 0.561 27 E N -1.152 118.601 120.200 -0.746 0.000 2.299 27 E HA 0.407 4.762 4.350 0.008 0.000 0.265 27 E C -0.192 176.140 176.600 -0.446 0.000 0.911 27 E CA -0.540 55.600 56.400 -0.433 0.000 0.789 27 E CB 0.625 30.238 29.700 -0.146 0.000 1.246 27 E HN 0.122 nan 8.360 nan 0.000 0.427 28 W N 1.205 122.511 121.300 0.011 0.000 2.390 28 W HA 0.315 4.980 4.660 0.008 0.000 0.312 28 W C 0.612 177.162 176.519 0.052 0.000 1.123 28 W CA -0.312 57.101 57.345 0.114 0.000 1.202 28 W CB 0.764 30.295 29.460 0.118 0.000 1.251 28 W HN 0.179 nan 8.180 nan 0.000 0.511 29 H N 1.902 121.104 119.070 0.219 0.000 2.600 29 H HA 0.223 4.784 4.556 0.008 0.000 0.357 29 H C -0.206 175.206 175.328 0.141 0.000 1.106 29 H CA -0.943 55.180 56.048 0.125 0.000 1.193 29 H CB 1.957 31.753 29.762 0.057 0.000 1.594 29 H HN 0.354 nan 8.280 nan 0.000 0.526 30 E N 1.317 121.630 120.200 0.187 0.000 2.409 30 E HA 0.060 4.415 4.350 0.008 0.000 0.257 30 E C 0.069 176.761 176.600 0.154 0.000 1.150 30 E CA -0.289 56.196 56.400 0.142 0.000 0.942 30 E CB 0.884 30.636 29.700 0.086 0.000 0.979 30 E HN 0.611 nan 8.360 nan 0.000 0.447 31 S N -0.141 115.634 115.700 0.126 0.000 2.592 31 S HA 0.055 4.530 4.470 0.008 0.000 0.271 31 S C 1.196 175.854 174.600 0.097 0.000 1.326 31 S CA -0.904 57.365 58.200 0.115 0.000 1.024 31 S CB 1.324 64.593 63.200 0.115 0.000 0.921 31 S HN 0.331 nan 8.310 nan 0.000 0.527 32 V N 2.197 122.163 119.914 0.087 0.000 2.343 32 V HA -0.176 3.949 4.120 0.008 0.000 0.247 32 V C 2.900 179.032 176.094 0.063 0.000 1.051 32 V CA 2.309 64.653 62.300 0.072 0.000 1.036 32 V CB -1.474 30.387 31.823 0.062 0.000 0.654 32 V HN 1.078 nan 8.190 nan 0.000 0.451 33 S N -0.193 115.547 115.700 0.067 0.000 2.453 33 S HA 0.123 4.598 4.470 0.008 0.000 0.231 33 S C 1.831 176.468 174.600 0.062 0.000 1.005 33 S CA 1.149 59.386 58.200 0.062 0.000 0.949 33 S CB 0.247 63.487 63.200 0.068 0.000 0.774 33 S HN 1.179 nan 8.310 nan 0.000 0.510 34 G N 0.759 109.600 108.800 0.069 0.000 2.217 34 G HA2 -0.272 3.693 3.960 0.008 0.000 0.246 34 G HA3 -0.272 3.693 3.960 0.008 0.000 0.246 34 G C 0.037 174.980 174.900 0.072 0.000 0.990 34 G CA 0.196 45.334 45.100 0.064 0.000 0.627 34 G HN 0.606 nan 8.290 nan 0.000 0.522 35 K N 1.800 122.253 120.400 0.089 0.000 2.382 35 K HA 0.509 4.834 4.320 0.008 0.000 0.275 35 K C 0.879 177.558 176.600 0.130 0.000 1.009 35 K CA 0.792 57.144 56.287 0.109 0.000 0.970 35 K CB 0.748 33.326 32.500 0.130 0.000 0.934 35 K HN 0.434 nan 8.250 nan 0.000 0.479 36 T N -0.769 113.860 114.554 0.125 0.000 2.942 36 T HA 0.683 5.038 4.350 0.008 0.000 0.289 36 T C -0.596 174.232 174.700 0.214 0.000 1.044 36 T CA -1.022 61.148 62.100 0.117 0.000 1.023 36 T CB 0.663 69.534 68.868 0.004 0.000 1.123 36 T HN 0.405 nan 8.240 nan 0.000 0.512 37 F N -0.540 119.439 119.950 0.048 0.000 2.546 37 F HA 0.845 5.377 4.527 0.008 0.000 0.320 37 F C -3.010 172.810 175.800 0.032 0.000 1.076 37 F CA -3.352 54.693 58.000 0.076 0.000 0.928 37 F CB 0.982 40.015 39.000 0.055 0.000 1.189 37 F HN 0.354 nan 8.300 nan 0.000 0.465 38 P HA 0.295 nan 4.420 nan 0.000 0.277 38 P C -1.104 176.158 177.300 -0.064 0.000 1.240 38 P CA -0.339 62.706 63.100 -0.090 0.000 0.798 38 P CB 2.034 33.725 31.700 -0.014 0.000 0.979 39 V N 3.058 122.806 119.914 -0.277 0.000 2.531 39 V HA 0.413 4.538 4.120 0.008 0.000 0.301 39 V C -0.335 175.615 176.094 -0.240 0.000 1.034 39 V CA -0.314 61.919 62.300 -0.112 0.000 0.865 39 V CB 1.050 32.804 31.823 -0.115 0.000 0.995 39 V HN 0.374 nan 8.190 nan 0.000 0.424 40 F N 2.219 122.204 119.950 0.058 0.000 2.492 40 F HA 0.449 4.981 4.527 0.008 0.000 0.327 40 F C 0.520 176.361 175.800 0.068 0.000 1.079 40 F CA -0.584 57.455 58.000 0.065 0.000 0.967 40 F CB 1.673 40.726 39.000 0.089 0.000 1.169 40 F HN 0.499 nan 8.300 nan 0.000 0.472 41 N N 4.052 122.906 118.700 0.256 0.000 2.406 41 N HA 0.219 4.963 4.740 0.008 0.000 0.251 41 N C -1.786 173.843 175.510 0.199 0.000 1.069 41 N CA -1.713 51.445 53.050 0.180 0.000 0.947 41 N CB 1.126 39.688 38.487 0.125 0.000 1.111 41 N HN 0.198 nan 8.380 nan 0.000 0.497 42 P HA -0.161 nan 4.420 nan 0.000 0.221 42 P C 0.677 178.024 177.300 0.078 0.000 1.145 42 P CA 0.897 64.124 63.100 0.211 0.000 0.795 42 P CB 0.182 31.961 31.700 0.133 0.000 0.775 43 A N 0.035 122.892 122.820 0.061 0.000 2.014 43 A HA -0.052 4.273 4.320 0.008 0.000 0.218 43 A C 2.046 179.711 177.584 0.134 0.000 1.163 43 A CA 2.106 54.199 52.037 0.093 0.000 0.652 43 A CB -1.246 17.871 19.000 0.196 0.000 0.808 43 A HN 0.388 nan 8.150 nan 0.000 0.449 44 T N -5.503 109.105 114.554 0.090 0.000 2.975 44 T HA 0.288 4.643 4.350 0.008 0.000 0.261 44 T C 0.482 175.213 174.700 0.051 0.000 0.984 44 T CA 0.718 62.863 62.100 0.075 0.000 0.911 44 T CB 0.048 68.966 68.868 0.083 0.000 1.127 44 T HN 0.489 nan 8.240 nan 0.000 0.514 45 E N -0.087 120.152 120.200 0.066 0.000 3.799 45 E HA -0.172 4.183 4.350 0.008 0.000 0.320 45 E C -0.400 176.390 176.600 0.316 0.000 0.760 45 E CA 0.838 57.308 56.400 0.117 0.000 1.153 45 E CB -1.181 28.497 29.700 -0.037 0.000 1.589 45 E HN 0.548 nan 8.360 nan 0.000 0.448 46 E N 1.341 121.694 120.200 0.256 0.000 2.343 46 E HA 0.203 4.558 4.350 0.008 0.000 0.269 46 E C -0.201 176.488 176.600 0.149 0.000 1.047 46 E CA -0.175 56.350 56.400 0.208 0.000 0.874 46 E CB 0.819 30.575 29.700 0.093 0.000 1.033 46 E HN 0.082 nan 8.360 nan 0.000 0.409 47 K N 3.691 124.040 120.400 -0.084 0.000 2.349 47 K HA 0.100 4.424 4.320 0.008 0.000 0.289 47 K C 0.630 177.077 176.600 -0.255 0.000 1.064 47 K CA 0.033 56.016 56.287 -0.506 0.000 0.947 47 K CB 0.180 32.351 32.500 -0.548 0.000 1.007 47 K HN 0.584 nan 8.250 nan 0.000 0.478 48 I N 3.325 123.758 120.570 -0.228 0.000 2.202 48 I HA -0.202 3.973 4.170 0.008 0.000 0.242 48 I C 0.858 176.889 176.117 -0.143 0.000 1.091 48 I CA 0.720 61.944 61.300 -0.126 0.000 1.368 48 I CB -0.108 37.846 38.000 -0.076 0.000 1.058 48 I HN 0.813 nan 8.210 nan 0.000 0.410 49 C N -2.381 116.800 119.300 -0.199 0.000 3.211 49 C HA 0.425 4.890 4.460 0.008 0.000 0.350 49 C C -1.153 173.693 174.990 -0.240 0.000 1.413 49 C CA -1.206 57.701 59.018 -0.185 0.000 1.203 49 C CB 1.321 28.972 27.740 -0.148 0.000 1.506 49 C HN 0.104 nan 8.230 nan 0.000 0.448 50 E N 0.502 120.575 120.200 -0.211 0.000 2.204 50 E HA 0.684 5.039 4.350 0.008 0.000 0.276 50 E C -0.910 175.516 176.600 -0.291 0.000 0.974 50 E CA -0.316 55.935 56.400 -0.248 0.000 0.815 50 E CB 2.217 31.826 29.700 -0.152 0.000 1.119 50 E HN 0.584 nan 8.360 nan 0.000 0.393 51 V N 1.910 121.529 119.914 -0.492 0.000 2.715 51 V HA 0.144 4.269 4.120 0.008 0.000 0.310 51 V C -0.064 175.847 176.094 -0.305 0.000 1.054 51 V CA -0.929 61.100 62.300 -0.451 0.000 0.928 51 V CB 2.068 33.488 31.823 -0.672 0.000 1.007 51 V HN 0.575 nan 8.190 nan 0.000 0.437 52 E N 2.526 122.691 120.200 -0.059 0.000 2.415 52 E HA 0.026 4.381 4.350 0.008 0.000 0.260 52 E C 0.052 176.784 176.600 0.221 0.000 1.016 52 E CA 0.422 56.871 56.400 0.081 0.000 0.924 52 E CB 0.361 30.131 29.700 0.117 0.000 0.961 52 E HN 0.599 nan 8.360 nan 0.000 0.459 53 E N 2.953 123.320 120.200 0.279 0.000 2.052 53 E HA 0.316 4.671 4.350 0.008 0.000 0.283 53 E C -1.045 175.665 176.600 0.182 0.000 1.071 53 E CA -0.536 56.066 56.400 0.336 0.000 0.851 53 E CB 0.520 30.426 29.700 0.344 0.000 1.066 53 E HN 0.566 nan 8.360 nan 0.000 0.396 54 A N 4.629 127.533 122.820 0.140 0.000 2.340 54 A HA 0.313 4.637 4.320 0.008 0.000 0.268 54 A C -0.162 177.462 177.584 0.065 0.000 1.100 54 A CA -0.387 51.704 52.037 0.091 0.000 0.803 54 A CB 0.941 19.985 19.000 0.073 0.000 1.043 54 A HN 0.764 nan 8.150 nan 0.000 0.488 55 D N -0.490 119.948 120.400 0.062 0.000 2.798 55 D HA 0.215 4.860 4.640 0.008 0.000 0.308 55 D C 1.008 177.337 176.300 0.048 0.000 1.187 55 D CA -0.568 53.466 54.000 0.057 0.000 1.033 55 D CB 1.406 42.244 40.800 0.063 0.000 1.445 55 D HN 0.431 nan 8.370 nan 0.000 0.550 56 K N 0.260 120.686 120.400 0.044 0.000 2.089 56 K HA -0.235 4.089 4.320 0.008 0.000 0.210 56 K C 1.273 177.902 176.600 0.049 0.000 1.048 56 K CA 2.004 58.317 56.287 0.043 0.000 0.926 56 K CB 0.061 32.577 32.500 0.026 0.000 0.714 56 K HN 0.235 nan 8.250 nan 0.000 0.448 57 E N 0.251 120.476 120.200 0.043 0.000 2.216 57 E HA -0.103 4.252 4.350 0.008 0.000 0.192 57 E C 1.315 177.939 176.600 0.040 0.000 0.988 57 E CA 1.508 57.933 56.400 0.042 0.000 0.834 57 E CB 0.118 29.840 29.700 0.038 0.000 0.772 57 E HN 0.483 nan 8.360 nan 0.000 0.479 58 D N -0.406 120.017 120.400 0.038 0.000 2.103 58 D HA -0.110 4.535 4.640 0.008 0.000 0.199 58 D C 1.789 178.090 176.300 0.003 0.000 0.978 58 D CA 0.747 54.759 54.000 0.020 0.000 0.829 58 D CB -0.008 40.813 40.800 0.035 0.000 0.981 58 D HN -0.052 nan 8.370 nan 0.000 0.464 59 V N 1.324 121.252 119.914 0.024 0.000 2.332 59 V HA -0.275 3.850 4.120 0.008 0.000 0.248 59 V C 1.959 178.072 176.094 0.032 0.000 1.055 59 V CA 1.766 64.079 62.300 0.021 0.000 1.038 59 V CB -0.418 31.438 31.823 0.055 0.000 0.651 59 V HN 0.264 nan 8.190 nan 0.000 0.450 60 D N -0.369 120.087 120.400 0.094 0.000 2.116 60 D HA -0.232 4.413 4.640 0.008 0.000 0.193 60 D C 2.265 178.596 176.300 0.052 0.000 0.998 60 D CA 1.672 55.762 54.000 0.151 0.000 0.836 60 D CB 0.041 40.914 40.800 0.122 0.000 0.951 60 D HN 0.380 nan 8.370 nan 0.000 0.449 61 K N 0.526 120.929 120.400 0.006 0.000 2.026 61 K HA -0.107 4.218 4.320 0.008 0.000 0.208 61 K C 2.037 178.586 176.600 -0.085 0.000 1.048 61 K CA 1.251 57.513 56.287 -0.041 0.000 0.929 61 K CB -0.149 32.308 32.500 -0.072 0.000 0.713 61 K HN 0.015 nan 8.250 nan 0.000 0.439 62 A N 0.150 122.911 122.820 -0.099 0.000 1.972 62 A HA -0.110 4.215 4.320 0.008 0.000 0.219 62 A C 2.219 179.733 177.584 -0.117 0.000 1.169 62 A CA 1.459 53.425 52.037 -0.118 0.000 0.635 62 A CB -0.471 18.469 19.000 -0.100 0.000 0.810 62 A HN 0.117 nan 8.150 nan 0.000 0.446 63 V N -0.118 119.711 119.914 -0.142 0.000 2.453 63 V HA -0.200 3.924 4.120 0.008 0.000 0.247 63 V C 2.340 178.361 176.094 -0.122 0.000 1.048 63 V CA 2.108 64.280 62.300 -0.214 0.000 1.049 63 V CB -0.560 30.946 31.823 -0.528 0.000 0.672 63 V HN 0.524 nan 8.190 nan 0.000 0.457 64 K N 0.304 120.663 120.400 -0.068 0.000 2.147 64 K HA -0.092 4.233 4.320 0.008 0.000 0.205 64 K C 2.232 178.817 176.600 -0.024 0.000 1.049 64 K CA 1.360 57.633 56.287 -0.023 0.000 0.936 64 K CB -0.292 32.207 32.500 -0.002 0.000 0.722 64 K HN 0.488 nan 8.250 nan 0.000 0.446 65 A N 1.234 124.023 122.820 -0.052 0.000 1.897 65 A HA -0.008 4.317 4.320 0.008 0.000 0.215 65 A C 2.312 179.877 177.584 -0.031 0.000 1.181 65 A CA 1.506 53.511 52.037 -0.054 0.000 0.620 65 A CB -0.481 18.458 19.000 -0.102 0.000 0.821 65 A HN 0.295 nan 8.150 nan 0.000 0.443 66 A N -0.356 122.440 122.820 -0.040 0.000 2.015 66 A HA -0.067 4.258 4.320 0.008 0.000 0.219 66 A C 2.147 179.766 177.584 0.059 0.000 1.163 66 A CA 1.884 53.916 52.037 -0.008 0.000 0.646 66 A CB -0.359 18.614 19.000 -0.044 0.000 0.806 66 A HN 0.439 nan 8.150 nan 0.000 0.448 67 R N 0.014 120.539 120.500 0.041 0.000 2.073 67 R HA -0.031 4.314 4.340 0.008 0.000 0.229 67 R C 1.870 178.249 176.300 0.131 0.000 1.120 67 R CA 1.541 57.699 56.100 0.097 0.000 0.967 67 R CB -0.390 29.942 30.300 0.054 0.000 0.862 67 R HN 0.388 nan 8.270 nan 0.000 0.436 68 E N 0.263 120.510 120.200 0.078 0.000 2.077 68 E HA -0.112 4.242 4.350 0.008 0.000 0.193 68 E C 1.683 178.338 176.600 0.091 0.000 0.989 68 E CA 1.536 57.977 56.400 0.069 0.000 0.800 68 E CB -0.283 29.438 29.700 0.035 0.000 0.746 68 E HN 0.438 nan 8.360 nan 0.000 0.452 69 A N -0.537 122.347 122.820 0.106 0.000 2.119 69 A HA -0.081 4.244 4.320 0.008 0.000 0.217 69 A C 1.831 179.564 177.584 0.247 0.000 1.153 69 A CA 0.461 52.581 52.037 0.137 0.000 0.692 69 A CB -0.485 18.562 19.000 0.079 0.000 0.799 69 A HN 0.265 nan 8.150 nan 0.000 0.458 70 F N -0.009 120.007 119.950 0.111 0.000 2.749 70 F HA 0.171 4.703 4.527 0.008 0.000 0.300 70 F C 0.658 176.512 175.800 0.090 0.000 1.103 70 F CA -0.146 57.934 58.000 0.133 0.000 1.342 70 F CB 0.271 39.337 39.000 0.109 0.000 1.098 70 F HN 0.077 nan 8.300 nan 0.000 0.586 71 Q N 1.649 121.472 119.800 0.039 0.000 2.330 71 Q HA 0.053 4.397 4.340 0.008 0.000 0.279 71 Q C 0.063 175.992 176.000 -0.118 0.000 1.024 71 Q CA 0.328 56.114 55.803 -0.027 0.000 0.900 71 Q CB 0.753 29.507 28.738 0.026 0.000 1.221 71 Q HN 0.341 nan 8.270 nan 0.000 0.396 72 M N 0.711 120.229 119.600 -0.137 0.000 2.235 72 M HA -0.028 4.457 4.480 0.008 0.000 0.336 72 M C 1.261 177.521 176.300 -0.067 0.000 1.146 72 M CA 1.860 57.086 55.300 -0.123 0.000 1.018 72 M CB 0.089 32.637 32.600 -0.087 0.000 1.694 72 M HN 0.956 nan 8.290 nan 0.000 0.451 73 G N 0.908 109.671 108.800 -0.062 0.000 2.195 73 G HA2 -0.246 3.719 3.960 0.008 0.000 0.246 73 G HA3 -0.246 3.719 3.960 0.008 0.000 0.246 73 G C 0.190 175.080 174.900 -0.016 0.000 0.984 73 G CA 0.266 45.346 45.100 -0.033 0.000 0.633 73 G HN 0.958 nan 8.290 nan 0.000 0.525 74 S N 0.485 116.176 115.700 -0.014 0.000 2.603 74 S HA 0.624 5.099 4.470 0.008 0.000 0.268 74 S C -0.622 174.008 174.600 0.050 0.000 1.317 74 S CA -0.408 57.809 58.200 0.028 0.000 1.012 74 S CB 2.149 65.381 63.200 0.053 0.000 0.926 74 S HN -0.018 nan 8.310 nan 0.000 0.539 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 1.156 178.568 177.300 0.187 0.000 1.154 75 P CA 1.391 64.559 63.100 0.112 0.000 0.865 75 P CB -0.103 31.671 31.700 0.123 0.000 0.789 76 W N -0.343 120.959 121.300 0.003 0.000 2.467 76 W HA -0.091 4.574 4.660 0.009 0.000 0.275 76 W C 1.539 178.055 176.519 -0.006 0.000 1.239 76 W CA 0.453 57.813 57.345 0.025 0.000 1.266 76 W CB 0.076 29.583 29.460 0.078 0.000 1.112 76 W HN -0.126 nan 8.180 nan 0.000 0.576 77 R N -0.510 119.967 120.500 -0.039 0.000 2.140 77 R HA -0.026 4.319 4.340 0.008 0.000 0.213 77 R C 2.196 178.398 176.300 -0.163 0.000 1.059 77 R CA 1.876 57.860 56.100 -0.192 0.000 1.000 77 R CB -1.220 28.944 30.300 -0.227 0.000 0.910 77 R HN 0.220 nan 8.270 nan 0.000 0.455 78 T N -1.740 112.757 114.554 -0.096 0.000 3.067 78 T HA 0.122 4.477 4.350 0.008 0.000 0.257 78 T C 1.242 175.893 174.700 -0.082 0.000 1.105 78 T CA -0.136 61.917 62.100 -0.079 0.000 1.104 78 T CB 0.059 68.900 68.868 -0.045 0.000 0.925 78 T HN 0.039 nan 8.240 nan 0.000 0.498 79 M N 2.896 122.442 119.600 -0.090 0.000 2.251 79 M HA 0.066 4.551 4.480 0.008 0.000 0.343 79 M C -0.881 175.338 176.300 -0.135 0.000 1.245 79 M CA 0.095 55.338 55.300 -0.096 0.000 1.061 79 M CB 0.237 32.783 32.600 -0.089 0.000 1.723 79 M HN 0.019 nan 8.290 nan 0.000 0.449 80 D N 4.147 124.487 120.400 -0.099 0.000 2.472 80 D HA 0.049 4.694 4.640 0.008 0.000 0.237 80 D C 0.970 177.195 176.300 -0.126 0.000 1.141 80 D CA 0.707 54.649 54.000 -0.097 0.000 0.875 80 D CB 0.975 41.733 40.800 -0.069 0.000 1.192 80 D HN 0.783 nan 8.370 nan 0.000 0.450 81 A N 2.514 125.262 122.820 -0.120 0.000 1.958 81 A HA -0.252 4.073 4.320 0.008 0.000 0.221 81 A C 2.105 179.638 177.584 -0.084 0.000 1.178 81 A CA 2.432 54.398 52.037 -0.118 0.000 0.642 81 A CB -0.565 18.387 19.000 -0.081 0.000 0.816 81 A HN 0.600 nan 8.150 nan 0.000 0.453 82 S N -0.587 115.074 115.700 -0.065 0.000 2.453 82 S HA -0.102 4.373 4.470 0.008 0.000 0.231 82 S C 1.580 176.152 174.600 -0.047 0.000 1.005 82 S CA 1.134 59.305 58.200 -0.049 0.000 0.949 82 S CB -0.339 62.831 63.200 -0.050 0.000 0.774 82 S HN 0.687 nan 8.310 nan 0.000 0.510 83 E N 1.327 121.491 120.200 -0.060 0.000 2.106 83 E HA -0.037 4.318 4.350 0.008 0.000 0.192 83 E C 2.453 179.026 176.600 -0.045 0.000 0.984 83 E CA 0.698 57.066 56.400 -0.053 0.000 0.806 83 E CB -0.101 29.565 29.700 -0.056 0.000 0.750 83 E HN 0.525 nan 8.360 nan 0.000 0.458 84 R N 0.110 120.558 120.500 -0.088 0.000 2.073 84 R HA -0.106 4.239 4.340 0.008 0.000 0.234 84 R C 2.512 178.863 176.300 0.085 0.000 1.134 84 R CA 1.261 57.332 56.100 -0.049 0.000 0.952 84 R CB -0.548 29.599 30.300 -0.254 0.000 0.850 84 R HN 0.196 nan 8.270 nan 0.000 0.433 85 G N 0.732 109.563 108.800 0.051 0.000 2.418 85 G HA2 -0.344 3.621 3.960 0.008 0.000 0.217 85 G HA3 -0.344 3.621 3.960 0.008 0.000 0.217 85 G C 1.360 176.334 174.900 0.124 0.000 1.158 85 G CA 0.698 45.858 45.100 0.099 0.000 0.771 85 G HN 0.317 nan 8.290 nan 0.000 0.545 86 Q N -0.222 119.612 119.800 0.057 0.000 2.124 86 Q HA 0.057 4.402 4.340 0.008 0.000 0.202 86 Q C 2.454 178.494 176.000 0.067 0.000 0.977 86 Q CA 0.973 56.805 55.803 0.048 0.000 0.850 86 Q CB -0.274 28.456 28.738 -0.014 0.000 0.901 86 Q HN 0.508 nan 8.270 nan 0.000 0.429 87 L N -0.251 120.970 121.223 -0.004 0.000 2.093 87 L HA -0.124 4.220 4.340 0.008 0.000 0.208 87 L C 2.123 179.053 176.870 0.100 0.000 1.085 87 L CA 0.791 55.534 54.840 -0.162 0.000 0.755 87 L CB -0.238 41.431 42.059 -0.651 0.000 0.904 87 L HN 0.328 nan 8.230 nan 0.000 0.435 88 I N -1.842 118.895 120.570 0.278 0.000 2.439 88 I HA -0.301 3.874 4.170 0.008 0.000 0.251 88 I C 2.290 178.538 176.117 0.219 0.000 1.139 88 I CA 1.189 62.699 61.300 0.349 0.000 1.438 88 I CB -0.242 37.939 38.000 0.301 0.000 1.085 88 I HN 0.168 nan 8.210 nan 0.000 0.427 89 Y N 1.538 121.897 120.300 0.098 0.000 2.314 89 Y HA -0.233 4.321 4.550 0.008 0.000 0.293 89 Y C 2.522 178.459 175.900 0.062 0.000 1.129 89 Y CA 1.474 59.611 58.100 0.062 0.000 1.201 89 Y CB 0.140 38.619 38.460 0.032 0.000 0.999 89 Y HN -0.056 nan 8.280 nan 0.000 0.541 90 K N 0.209 120.754 120.400 0.240 0.000 2.103 90 K HA -0.122 4.203 4.320 0.008 0.000 0.204 90 K C 1.875 178.560 176.600 0.141 0.000 1.052 90 K CA 1.108 57.498 56.287 0.171 0.000 0.945 90 K CB -0.682 31.890 32.500 0.121 0.000 0.722 90 K HN 0.316 nan 8.250 nan 0.000 0.443 91 L N 0.516 121.849 121.223 0.184 0.000 2.042 91 L HA -0.078 4.267 4.340 0.008 0.000 0.210 91 L C 2.037 178.938 176.870 0.052 0.000 1.076 91 L CA 2.230 57.160 54.840 0.149 0.000 0.749 91 L CB -1.000 41.170 42.059 0.185 0.000 0.893 91 L HN 0.221 nan 8.230 nan 0.000 0.432 92 A N -0.901 121.916 122.820 -0.004 0.000 1.902 92 A HA -0.220 4.105 4.320 0.008 0.000 0.217 92 A C 1.991 179.535 177.584 -0.066 0.000 1.181 92 A CA 1.861 53.844 52.037 -0.090 0.000 0.623 92 A CB -0.833 18.024 19.000 -0.238 0.000 0.818 92 A HN 0.536 nan 8.150 nan 0.000 0.443 93 D N 0.045 120.430 120.400 -0.024 0.000 2.144 93 D HA -0.106 4.539 4.640 0.008 0.000 0.199 93 D C 1.908 178.232 176.300 0.040 0.000 0.984 93 D CA 1.018 55.034 54.000 0.026 0.000 0.834 93 D CB -0.289 40.565 40.800 0.089 0.000 0.955 93 D HN 0.477 nan 8.370 nan 0.000 0.465 94 L N 0.145 121.400 121.223 0.054 0.000 2.109 94 L HA -0.034 4.311 4.340 0.008 0.000 0.207 94 L C 2.433 179.339 176.870 0.060 0.000 1.086 94 L CA 0.470 55.351 54.840 0.068 0.000 0.760 94 L CB -0.189 41.921 42.059 0.084 0.000 0.910 94 L HN -0.024 nan 8.230 nan 0.000 0.437 95 I N -0.028 120.563 120.570 0.034 0.000 2.361 95 I HA -0.281 3.894 4.170 0.008 0.000 0.251 95 I C 2.593 178.705 176.117 -0.007 0.000 1.133 95 I CA 1.256 62.564 61.300 0.014 0.000 1.413 95 I CB -0.146 37.846 38.000 -0.014 0.000 1.073 95 I HN 0.317 nan 8.210 nan 0.000 0.424 96 E N 1.217 121.408 120.200 -0.014 0.000 2.106 96 E HA -0.252 4.102 4.350 0.008 0.000 0.192 96 E C 2.400 179.007 176.600 0.012 0.000 0.984 96 E CA 0.800 57.186 56.400 -0.024 0.000 0.806 96 E CB -0.019 29.664 29.700 -0.027 0.000 0.750 96 E HN 0.287 nan 8.360 nan 0.000 0.458 97 R N 0.260 120.782 120.500 0.037 0.000 2.115 97 R HA -0.110 4.235 4.340 0.008 0.000 0.230 97 R C 0.291 176.632 176.300 0.067 0.000 1.111 97 R CA 1.607 57.741 56.100 0.058 0.000 0.976 97 R CB 0.103 30.444 30.300 0.067 0.000 0.870 97 R HN 0.105 nan 8.270 nan 0.000 0.445 98 D N -0.040 120.396 120.400 0.061 0.000 2.427 98 D HA 0.040 4.685 4.640 0.008 0.000 0.224 98 D C 1.126 177.441 176.300 0.026 0.000 1.157 98 D CA -0.052 53.980 54.000 0.054 0.000 0.828 98 D CB 0.245 41.085 40.800 0.068 0.000 0.974 98 D HN 0.215 nan 8.370 nan 0.000 0.498 99 R N 0.459 120.979 120.500 0.034 0.000 2.083 99 R HA -0.154 4.191 4.340 0.008 0.000 0.237 99 R C 1.909 178.286 176.300 0.127 0.000 1.137 99 R CA 1.004 57.102 56.100 -0.002 0.000 0.951 99 R CB -0.164 30.077 30.300 -0.098 0.000 0.851 99 R HN 0.148 nan 8.270 nan 0.000 0.434 100 L N 1.173 122.547 121.223 0.253 0.000 2.046 100 L HA -0.131 4.214 4.340 0.008 0.000 0.208 100 L C 2.112 179.124 176.870 0.238 0.000 1.077 100 L CA 1.594 56.648 54.840 0.357 0.000 0.747 100 L CB -0.627 41.591 42.059 0.264 0.000 0.896 100 L HN 0.339 nan 8.230 nan 0.000 0.432 101 L N -1.355 119.935 121.223 0.112 0.000 2.017 101 L HA -0.205 4.139 4.340 0.008 0.000 0.208 101 L C 2.404 179.276 176.870 0.002 0.000 1.073 101 L CA 1.563 56.422 54.840 0.031 0.000 0.745 101 L CB -0.204 41.828 42.059 -0.045 0.000 0.894 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 L N -0.366 120.836 121.223 -0.034 0.000 2.141 102 L HA -0.147 4.198 4.340 0.008 0.000 0.209 102 L C 2.719 179.626 176.870 0.062 0.000 1.094 102 L CA 1.039 55.856 54.840 -0.038 0.000 0.763 102 L CB -0.651 41.371 42.059 -0.061 0.000 0.908 102 L HN 0.350 nan 8.230 nan 0.000 0.437 103 A N -0.858 122.045 122.820 0.139 0.000 1.968 103 A HA -0.128 4.197 4.320 0.008 0.000 0.217 103 A C 2.343 180.151 177.584 0.373 0.000 1.169 103 A CA 1.862 54.016 52.037 0.195 0.000 0.638 103 A CB -0.676 18.423 19.000 0.165 0.000 0.812 103 A HN 0.340 nan 8.150 nan 0.000 0.446 104 T N 0.223 115.025 114.554 0.413 0.000 2.708 104 T HA -0.127 4.228 4.350 0.008 0.000 0.266 104 T C 1.814 176.614 174.700 0.166 0.000 1.037 104 T CA 1.556 63.822 62.100 0.276 0.000 1.146 104 T CB -0.344 68.588 68.868 0.106 0.000 0.865 104 T HN 0.283 nan 8.240 nan 0.000 0.435 105 L N 1.258 122.550 121.223 0.116 0.000 2.131 105 L HA 0.028 4.373 4.340 0.008 0.000 0.210 105 L C 2.308 179.243 176.870 0.109 0.000 1.092 105 L CA 1.763 56.654 54.840 0.086 0.000 0.759 105 L CB -0.584 41.506 42.059 0.051 0.000 0.903 105 L HN 0.175 nan 8.230 nan 0.000 0.435 106 E N -1.441 118.833 120.200 0.123 0.000 2.107 106 E HA -0.181 4.174 4.350 0.008 0.000 0.191 106 E C 2.362 179.050 176.600 0.147 0.000 0.982 106 E CA 1.145 57.621 56.400 0.126 0.000 0.809 106 E CB -0.157 29.605 29.700 0.104 0.000 0.756 106 E HN 0.477 nan 8.360 nan 0.000 0.459 107 S N -0.660 115.149 115.700 0.181 0.000 2.383 107 S HA -0.087 4.388 4.470 0.008 0.000 0.227 107 S C 1.895 176.587 174.600 0.154 0.000 1.026 107 S CA 1.042 59.359 58.200 0.194 0.000 0.981 107 S CB -0.227 63.146 63.200 0.289 0.000 0.818 107 S HN 0.336 nan 8.310 nan 0.000 0.472 108 I N 1.464 122.113 120.570 0.131 0.000 2.286 108 I HA -0.077 4.098 4.170 0.008 0.000 0.245 108 I C 2.460 178.643 176.117 0.110 0.000 1.104 108 I CA 1.046 62.409 61.300 0.105 0.000 1.397 108 I CB -0.189 37.857 38.000 0.077 0.000 1.072 108 I HN 0.329 nan 8.210 nan 0.000 0.417 109 N N 0.687 119.458 118.700 0.117 0.000 2.305 109 N HA 0.021 4.766 4.740 0.008 0.000 0.179 109 N C 1.555 177.153 175.510 0.146 0.000 1.019 109 N CA 1.489 54.615 53.050 0.126 0.000 0.869 109 N CB 0.100 38.663 38.487 0.125 0.000 1.000 109 N HN 0.248 nan 8.380 nan 0.000 0.431 110 A N -0.978 121.939 122.820 0.162 0.000 2.195 110 A HA 0.444 4.769 4.320 0.008 0.000 0.210 110 A C 1.318 179.005 177.584 0.172 0.000 1.165 110 A CA 0.728 52.885 52.037 0.200 0.000 0.806 110 A CB -0.406 18.727 19.000 0.221 0.000 0.847 110 A HN 0.430 nan 8.150 nan 0.000 0.482 111 G N -0.465 108.418 108.800 0.139 0.000 2.136 111 G HA2 -0.269 3.696 3.960 0.008 0.000 0.242 111 G HA3 -0.269 3.696 3.960 0.008 0.000 0.242 111 G C 0.157 175.131 174.900 0.124 0.000 0.989 111 G CA 0.535 45.704 45.100 0.115 0.000 0.682 111 G HN 0.595 nan 8.290 nan 0.000 0.522 112 K N 0.579 121.062 120.400 0.138 0.000 2.297 112 K HA 0.480 4.805 4.320 0.008 0.000 0.286 112 K C 1.038 177.732 176.600 0.156 0.000 1.053 112 K CA -0.609 55.755 56.287 0.128 0.000 0.940 112 K CB 0.886 33.454 32.500 0.113 0.000 1.019 112 K HN 0.036 nan 8.250 nan 0.000 0.475 113 V N 6.199 126.202 119.914 0.148 0.000 2.644 113 V HA -0.158 3.967 4.120 0.008 0.000 0.305 113 V C 1.328 177.538 176.094 0.192 0.000 1.053 113 V CA 0.480 62.889 62.300 0.181 0.000 1.186 113 V CB -0.040 31.883 31.823 0.165 0.000 0.895 113 V HN 0.787 nan 8.190 nan 0.000 0.490 114 F N 5.338 125.342 119.950 0.090 0.000 2.126 114 F HA -0.211 4.321 4.527 0.008 0.000 0.299 114 F C 2.082 177.945 175.800 0.105 0.000 1.096 114 F CA 2.004 60.056 58.000 0.087 0.000 1.255 114 F CB -0.311 38.724 39.000 0.058 0.000 0.997 114 F HN 0.573 nan 8.300 nan 0.000 0.479 115 A N -0.621 122.215 122.820 0.025 0.000 1.883 115 A HA -0.193 4.132 4.320 0.008 0.000 0.217 115 A C 2.412 179.956 177.584 -0.067 0.000 1.186 115 A CA 2.135 54.137 52.037 -0.058 0.000 0.624 115 A CB -1.344 17.680 19.000 0.040 0.000 0.822 115 A HN 0.423 nan 8.150 nan 0.000 0.444 116 S N -0.333 115.361 115.700 -0.011 0.000 2.370 116 S HA -0.060 4.415 4.470 0.008 0.000 0.226 116 S C 2.270 176.844 174.600 -0.043 0.000 1.033 116 S CA 1.269 59.465 58.200 -0.006 0.000 1.011 116 S CB -0.432 62.787 63.200 0.030 0.000 0.852 116 S HN 0.805 nan 8.310 nan 0.000 0.457 117 A N -0.109 122.670 122.820 -0.069 0.000 1.929 117 A HA -0.041 4.284 4.320 0.008 0.000 0.216 117 A C 1.949 179.446 177.584 -0.146 0.000 1.176 117 A CA 1.237 53.229 52.037 -0.075 0.000 0.628 117 A CB -0.725 18.270 19.000 -0.009 0.000 0.816 117 A HN 0.599 nan 8.150 nan 0.000 0.444 118 Y N -0.154 119.881 120.300 -0.441 0.000 2.206 118 Y HA 0.059 4.614 4.550 0.008 0.000 0.292 118 Y C 1.877 177.653 175.900 -0.206 0.000 1.123 118 Y CA 1.651 59.506 58.100 -0.407 0.000 1.142 118 Y CB -0.044 37.986 38.460 -0.715 0.000 1.006 118 Y HN 0.170 nan 8.280 nan 0.000 0.518 119 L N -0.837 120.376 121.223 -0.017 0.000 2.307 119 L HA -0.092 4.253 4.340 0.008 0.000 0.211 119 L C 1.649 178.494 176.870 -0.041 0.000 1.099 119 L CA 0.347 55.192 54.840 0.008 0.000 0.816 119 L CB -0.077 42.021 42.059 0.066 0.000 0.952 119 L HN 0.317 nan 8.230 nan 0.000 0.455 120 M N -1.692 117.880 119.600 -0.046 0.000 3.058 120 M HA 0.098 4.583 4.480 0.008 0.000 0.242 120 M C 1.502 177.797 176.300 -0.008 0.000 1.512 120 M CA 0.890 56.176 55.300 -0.023 0.000 1.274 120 M CB -0.938 31.645 32.600 -0.027 0.000 1.179 120 M HN -0.046 nan 8.290 nan 0.000 0.573 121 D N 1.345 121.729 120.400 -0.028 0.000 2.097 121 D HA -0.065 4.580 4.640 0.008 0.000 0.197 121 D C 2.111 178.409 176.300 -0.004 0.000 0.984 121 D CA 0.938 54.937 54.000 -0.002 0.000 0.826 121 D CB 0.123 40.916 40.800 -0.013 0.000 0.973 121 D HN 0.028 nan 8.370 nan 0.000 0.460 122 L N 0.665 121.838 121.223 -0.083 0.000 2.109 122 L HA -0.107 4.238 4.340 0.008 0.000 0.207 122 L C 1.810 178.608 176.870 -0.121 0.000 1.086 122 L CA 1.542 56.308 54.840 -0.124 0.000 0.760 122 L CB -0.834 41.088 42.059 -0.228 0.000 0.910 122 L HN 0.056 nan 8.230 nan 0.000 0.437 123 D N -1.082 119.247 120.400 -0.119 0.000 2.097 123 D HA -0.299 4.346 4.640 0.008 0.000 0.195 123 D C 2.186 178.478 176.300 -0.013 0.000 0.989 123 D CA 1.319 55.271 54.000 -0.080 0.000 0.827 123 D CB -0.093 40.671 40.800 -0.060 0.000 0.966 123 D HN 0.266 nan 8.370 nan 0.000 0.456 124 Y N 0.304 120.554 120.300 -0.083 0.000 2.224 124 Y HA -0.186 4.369 4.550 0.008 0.000 0.289 124 Y C 2.393 178.257 175.900 -0.060 0.000 1.146 124 Y CA 1.555 59.618 58.100 -0.062 0.000 1.182 124 Y CB -0.648 37.780 38.460 -0.054 0.000 0.983 124 Y HN 0.324 nan 8.280 nan 0.000 0.524 125 C N -0.125 119.159 119.300 -0.026 0.000 2.440 125 C HA -0.113 4.352 4.460 0.008 0.000 0.278 125 C C 2.550 177.456 174.990 -0.140 0.000 1.295 125 C CA 1.047 60.013 59.018 -0.087 0.000 1.738 125 C CB -1.499 26.222 27.740 -0.032 0.000 1.987 125 C HN 0.620 nan 8.230 nan 0.000 0.492 126 I N 1.128 121.621 120.570 -0.128 0.000 2.142 126 I HA -0.177 3.998 4.170 0.008 0.000 0.240 126 I C 2.690 178.706 176.117 -0.167 0.000 1.078 126 I CA 1.933 63.150 61.300 -0.138 0.000 1.343 126 I CB -0.369 37.557 38.000 -0.124 0.000 1.046 126 I HN 0.332 nan 8.210 nan 0.000 0.405 127 K N 0.772 121.068 120.400 -0.173 0.000 2.211 127 K HA -0.089 4.236 4.320 0.008 0.000 0.203 127 K C 2.151 178.649 176.600 -0.169 0.000 1.050 127 K CA 1.274 57.465 56.287 -0.160 0.000 0.945 127 K CB -0.249 32.165 32.500 -0.144 0.000 0.732 127 K HN 0.322 nan 8.250 nan 0.000 0.451 128 A N 1.340 123.990 122.820 -0.283 0.000 1.898 128 A HA -0.100 4.225 4.320 0.008 0.000 0.216 128 A C 2.087 179.641 177.584 -0.049 0.000 1.181 128 A CA 1.149 53.046 52.037 -0.233 0.000 0.620 128 A CB -0.576 18.193 19.000 -0.385 0.000 0.819 128 A HN 0.154 nan 8.150 nan 0.000 0.442 129 L N -1.111 120.063 121.223 -0.082 0.000 2.141 129 L HA -0.145 4.200 4.340 0.008 0.000 0.209 129 L C 2.790 179.640 176.870 -0.034 0.000 1.094 129 L CA 1.148 55.965 54.840 -0.038 0.000 0.763 129 L CB -0.384 41.637 42.059 -0.063 0.000 0.908 129 L HN 0.339 nan 8.230 nan 0.000 0.437 130 R N -1.444 118.994 120.500 -0.104 0.000 2.119 130 R HA -0.150 4.194 4.340 0.008 0.000 0.222 130 R C 2.243 178.579 176.300 0.061 0.000 1.088 130 R CA 1.038 57.051 56.100 -0.146 0.000 0.984 130 R CB -0.320 29.809 30.300 -0.285 0.000 0.884 130 R HN 0.242 nan 8.270 nan 0.000 0.447 131 Y N 0.720 121.008 120.300 -0.021 0.000 2.181 131 Y HA -0.288 4.266 4.550 0.007 0.000 0.288 131 Y C 2.188 178.169 175.900 0.135 0.000 1.146 131 Y CA 1.187 59.312 58.100 0.042 0.000 1.164 131 Y CB -0.294 38.193 38.460 0.044 0.000 0.982 131 Y HN 0.008 nan 8.280 nan 0.000 0.515 132 C N -0.037 119.360 119.300 0.162 0.000 2.457 132 C HA 0.032 4.497 4.460 0.008 0.000 0.278 132 C C 3.022 178.094 174.990 0.137 0.000 1.309 132 C CA 0.729 59.848 59.018 0.168 0.000 1.735 132 C CB -1.674 26.167 27.740 0.167 0.000 1.992 132 C HN 0.719 nan 8.230 nan 0.000 0.493 133 A N 1.340 124.235 122.820 0.124 0.000 1.892 133 A HA -0.053 4.272 4.320 0.008 0.000 0.218 133 A C 2.420 180.067 177.584 0.104 0.000 1.188 133 A CA 2.294 54.427 52.037 0.160 0.000 0.631 133 A CB -1.370 17.790 19.000 0.267 0.000 0.822 133 A HN 0.546 nan 8.150 nan 0.000 0.447 134 G N -2.231 106.585 108.800 0.027 0.000 2.450 134 G HA2 -0.268 3.696 3.960 0.008 0.000 0.220 134 G HA3 -0.268 3.696 3.960 0.008 0.000 0.220 134 G C 1.385 176.191 174.900 -0.157 0.000 1.130 134 G CA 0.844 45.877 45.100 -0.111 0.000 0.760 134 G HN 0.691 nan 8.290 nan 0.000 0.557 135 W N 0.887 122.108 121.300 -0.133 0.000 2.525 135 W HA 0.219 4.882 4.660 0.006 0.000 0.259 135 W C 2.815 179.304 176.519 -0.050 0.000 1.253 135 W CA 0.298 57.583 57.345 -0.100 0.000 1.262 135 W CB 0.270 29.666 29.460 -0.105 0.000 1.122 135 W HN 0.288 nan 8.180 nan 0.000 0.607 136 A N 1.126 124.057 122.820 0.185 0.000 1.865 136 A HA -0.276 4.049 4.320 0.008 0.000 0.217 136 A C 1.497 179.116 177.584 0.058 0.000 1.191 136 A CA 2.158 54.256 52.037 0.102 0.000 0.623 136 A CB -1.040 17.994 19.000 0.056 0.000 0.826 136 A HN 0.341 nan 8.150 nan 0.000 0.444 137 D N -1.064 119.356 120.400 0.033 0.000 2.324 137 D HA 0.058 4.703 4.640 0.008 0.000 0.235 137 D C 0.794 177.115 176.300 0.035 0.000 1.095 137 D CA 0.443 54.448 54.000 0.008 0.000 0.871 137 D CB -0.082 40.704 40.800 -0.023 0.000 0.906 137 D HN 0.509 nan 8.370 nan 0.000 0.522 138 K N -0.021 120.450 120.400 0.118 0.000 2.447 138 K HA 0.203 4.528 4.320 0.008 0.000 0.205 138 K C 0.003 176.801 176.600 0.329 0.000 1.059 138 K CA -0.513 55.895 56.287 0.202 0.000 1.065 138 K CB 1.169 33.742 32.500 0.123 0.000 0.885 138 K HN 0.072 nan 8.250 nan 0.000 0.545 139 I N 2.893 123.560 120.570 0.162 0.000 2.436 139 I HA 0.073 4.248 4.170 0.008 0.000 0.289 139 I C -0.116 175.938 176.117 -0.104 0.000 1.083 139 I CA 0.623 61.879 61.300 -0.073 0.000 1.372 139 I CB 0.103 38.000 38.000 -0.172 0.000 1.408 139 I HN 0.155 nan 8.210 nan 0.000 0.516 140 Q N 3.955 123.651 119.800 -0.174 0.000 2.347 140 Q HA 0.581 4.926 4.340 0.008 0.000 0.271 140 Q C 0.295 176.084 176.000 -0.352 0.000 1.064 140 Q CA -0.647 55.060 55.803 -0.160 0.000 0.800 140 Q CB 2.826 31.541 28.738 -0.038 0.000 1.304 140 Q HN 0.785 nan 8.270 nan 0.000 0.438 141 G N 1.282 109.943 108.800 -0.231 0.000 2.630 141 G HA2 0.549 4.513 3.960 0.008 0.000 0.223 141 G HA3 0.549 4.513 3.960 0.008 0.000 0.223 141 G C -0.401 174.484 174.900 -0.025 0.000 1.434 141 G CA -0.232 44.775 45.100 -0.156 0.000 1.057 141 G HN 0.310 nan 8.290 nan 0.000 0.570 142 R N -1.017 119.523 120.500 0.067 0.000 2.808 142 R HA 0.520 4.864 4.340 0.008 0.000 0.272 142 R C -0.767 175.604 176.300 0.119 0.000 0.995 142 R CA -0.566 55.583 56.100 0.082 0.000 0.917 142 R CB 1.280 31.633 30.300 0.088 0.000 1.217 142 R HN 0.756 nan 8.270 nan 0.000 0.471 143 T N -1.156 113.476 114.554 0.129 0.000 2.824 143 T HA 0.762 5.117 4.350 0.008 0.000 0.280 143 T C 0.386 175.175 174.700 0.149 0.000 0.995 143 T CA -0.682 61.528 62.100 0.184 0.000 1.009 143 T CB 0.956 69.984 68.868 0.266 0.000 0.955 143 T HN 0.402 nan 8.240 nan 0.000 0.452 144 I N 3.769 124.426 120.570 0.146 0.000 2.499 144 I HA 0.351 4.526 4.170 0.008 0.000 0.288 144 I C -2.308 173.885 176.117 0.127 0.000 1.048 144 I CA -2.683 58.681 61.300 0.106 0.000 1.062 144 I CB 2.913 40.949 38.000 0.061 0.000 1.238 144 I HN 0.486 nan 8.210 nan 0.000 0.426 145 P HA 0.113 nan 4.420 nan 0.000 0.225 145 P C -0.050 177.312 177.300 0.102 0.000 1.813 145 P CA -0.175 62.993 63.100 0.113 0.000 1.013 145 P CB -0.152 31.601 31.700 0.088 0.000 1.961 146 V N -0.879 119.104 119.914 0.116 0.000 2.999 146 V HA 0.165 4.290 4.120 0.008 0.000 0.307 146 V C 0.380 176.560 176.094 0.145 0.000 1.084 146 V CA -0.394 61.971 62.300 0.108 0.000 1.155 146 V CB -0.023 31.855 31.823 0.093 0.000 0.975 146 V HN 0.088 nan 8.190 nan 0.000 0.490 147 D N 2.264 122.740 120.400 0.127 0.000 2.472 147 D HA 0.486 5.131 4.640 0.008 0.000 0.237 147 D C 0.683 177.142 176.300 0.265 0.000 1.141 147 D CA 2.193 56.279 54.000 0.143 0.000 0.875 147 D CB 0.582 41.445 40.800 0.106 0.000 1.192 147 D HN 1.502 nan 8.370 nan 0.000 0.450 148 G N 1.877 110.785 108.800 0.179 0.000 2.712 148 G HA2 -0.192 3.773 3.960 0.008 0.000 0.683 148 G HA3 -0.192 3.773 3.960 0.008 0.000 0.683 148 G C -0.535 174.285 174.900 -0.133 0.000 1.320 148 G CA -0.821 44.334 45.100 0.092 0.000 0.847 148 G HN 0.511 nan 8.290 nan 0.000 0.553 149 E N 0.401 120.242 120.200 -0.598 0.000 1.892 149 E HA 0.470 4.824 4.350 0.008 0.000 0.271 149 E C -0.483 175.676 176.600 -0.736 0.000 1.146 149 E CA 0.241 56.328 56.400 -0.522 0.000 1.096 149 E CB -0.012 29.452 29.700 -0.395 0.000 1.155 149 E HN 0.324 nan 8.360 nan 0.000 0.458 150 F N 0.619 120.615 119.950 0.076 0.000 2.626 150 F HA 0.414 4.945 4.527 0.007 0.000 0.311 150 F C -0.558 175.360 175.800 0.197 0.000 1.088 150 F CA -1.409 56.653 58.000 0.104 0.000 0.949 150 F CB 1.375 40.409 39.000 0.056 0.000 1.322 150 F HN 0.091 nan 8.300 nan 0.000 0.461 151 F N 1.995 122.090 119.950 0.241 0.000 2.427 151 F HA 0.670 5.201 4.527 0.007 0.000 0.348 151 F C -0.594 175.309 175.800 0.172 0.000 1.125 151 F CA -1.095 57.016 58.000 0.185 0.000 0.989 151 F CB 1.238 40.340 39.000 0.171 0.000 1.165 151 F HN 0.266 nan 8.300 nan 0.000 0.442 152 S N 6.616 122.281 115.700 -0.058 0.000 2.500 152 S HA 0.785 5.260 4.470 0.008 0.000 0.301 152 S C -1.476 172.965 174.600 -0.264 0.000 1.092 152 S CA -0.314 57.729 58.200 -0.261 0.000 1.030 152 S CB 0.638 63.772 63.200 -0.111 0.000 1.031 152 S HN 0.646 nan 8.310 nan 0.000 0.483 153 Y N 0.204 120.282 120.300 -0.370 0.000 2.588 153 Y HA 0.789 5.343 4.550 0.007 0.000 0.343 153 Y C -0.291 175.531 175.900 -0.130 0.000 1.065 153 Y CA -1.102 56.853 58.100 -0.242 0.000 1.038 153 Y CB 0.744 39.010 38.460 -0.323 0.000 1.297 153 Y HN 0.535 nan 8.280 nan 0.000 0.467 154 T N -0.188 114.450 114.554 0.140 0.000 2.925 154 T HA 0.765 5.120 4.350 0.008 0.000 0.285 154 T C -0.735 174.104 174.700 0.231 0.000 1.021 154 T CA -1.079 61.095 62.100 0.124 0.000 1.042 154 T CB 1.695 70.641 68.868 0.130 0.000 1.037 154 T HN 0.801 nan 8.240 nan 0.000 0.481 155 R N 0.797 121.414 120.500 0.195 0.000 2.480 155 R HA 0.322 4.667 4.340 0.008 0.000 0.306 155 R C -0.512 175.915 176.300 0.212 0.000 0.958 155 R CA -0.700 55.512 56.100 0.187 0.000 0.861 155 R CB 1.307 31.690 30.300 0.140 0.000 1.171 155 R HN 0.745 nan 8.270 nan 0.000 0.445 156 H N 2.747 121.807 119.070 -0.017 0.000 2.914 156 H HA 0.101 4.662 4.556 0.008 0.000 0.264 156 H C -0.275 175.031 175.328 -0.037 0.000 1.433 156 H CA -0.276 55.743 56.048 -0.048 0.000 1.342 156 H CB 0.685 30.382 29.762 -0.107 0.000 1.582 156 H HN 0.413 nan 8.280 nan 0.000 0.525 157 E N 3.662 123.905 120.200 0.071 0.000 2.371 157 E HA 0.119 4.474 4.350 0.008 0.000 0.257 157 E C -2.161 174.490 176.600 0.085 0.000 1.134 157 E CA -1.988 54.455 56.400 0.071 0.000 0.919 157 E CB 0.391 30.135 29.700 0.074 0.000 1.025 157 E HN 0.398 nan 8.360 nan 0.000 0.438 158 P HA -0.004 nan 4.420 nan 0.000 0.272 158 P C 0.313 177.710 177.300 0.162 0.000 1.223 158 P CA 0.351 63.567 63.100 0.194 0.000 0.784 158 P CB 0.707 32.625 31.700 0.363 0.000 0.923 159 I N 0.272 120.869 120.570 0.045 0.000 2.233 159 I HA -0.008 4.167 4.170 0.008 0.000 0.243 159 I C 1.638 177.600 176.117 -0.258 0.000 1.093 159 I CA 2.060 63.328 61.300 -0.054 0.000 1.380 159 I CB -0.564 37.406 38.000 -0.050 0.000 1.067 159 I HN 0.666 nan 8.210 nan 0.000 0.413 160 G N -0.321 108.114 108.800 -0.608 0.000 2.286 160 G HA2 -0.080 3.885 3.960 0.008 0.000 0.118 160 G HA3 -0.080 3.885 3.960 0.008 0.000 0.118 160 G C -1.016 173.458 174.900 -0.710 0.000 1.267 160 G CA -0.504 43.829 45.100 -1.278 0.000 1.171 160 G HN -0.149 nan 8.290 nan 0.000 0.465 161 V N 0.966 120.631 119.914 -0.415 0.000 2.432 161 V HA 0.464 4.589 4.120 0.008 0.000 0.271 161 V C 0.181 176.208 176.094 -0.112 0.000 1.046 161 V CA -0.256 61.925 62.300 -0.198 0.000 0.945 161 V CB 0.478 32.211 31.823 -0.150 0.000 0.992 161 V HN 0.808 nan 8.190 nan 0.000 0.471 162 C N 4.575 123.851 119.300 -0.041 0.000 2.322 162 C HA 0.751 5.216 4.460 0.008 0.000 0.324 162 C C 0.919 175.929 174.990 0.034 0.000 1.284 162 C CA -0.926 58.111 59.018 0.032 0.000 1.606 162 C CB 0.637 28.466 27.740 0.148 0.000 2.251 162 C HN 1.005 nan 8.230 nan 0.000 0.502 163 G N 2.855 111.677 108.800 0.037 0.000 2.356 163 G HA2 0.648 4.613 3.960 0.008 0.000 0.298 163 G HA3 0.648 4.613 3.960 0.008 0.000 0.298 163 G C -0.990 173.964 174.900 0.089 0.000 1.145 163 G CA -0.341 44.781 45.100 0.037 0.000 0.850 163 G HN 0.736 nan 8.290 nan 0.000 0.487 164 L N 2.911 124.183 121.223 0.082 0.000 2.415 164 L HA 0.468 4.813 4.340 0.008 0.000 0.268 164 L C -0.619 176.257 176.870 0.009 0.000 0.984 164 L CA -0.456 54.472 54.840 0.147 0.000 0.853 164 L CB 1.690 43.890 42.059 0.235 0.000 1.215 164 L HN 0.319 nan 8.230 nan 0.000 0.419 165 I N 3.898 124.492 120.570 0.041 0.000 2.406 165 I HA 0.557 4.732 4.170 0.008 0.000 0.290 165 I C -0.580 175.464 176.117 -0.121 0.000 0.999 165 I CA -0.502 60.733 61.300 -0.109 0.000 1.124 165 I CB 1.333 39.438 38.000 0.175 0.000 1.289 165 I HN 0.386 nan 8.210 nan 0.000 0.441 166 F N 5.772 125.687 119.950 -0.057 0.000 2.675 166 F HA 0.848 5.379 4.527 0.008 0.000 0.324 166 F C -2.849 172.892 175.800 -0.098 0.000 1.106 166 F CA -2.629 55.280 58.000 -0.151 0.000 0.970 166 F CB 0.106 39.048 39.000 -0.097 0.000 1.385 166 F HN 0.103 nan 8.300 nan 0.000 0.489 167 P HA 0.166 nan 4.420 nan 0.000 0.328 167 P C -0.109 177.277 177.300 0.144 0.000 1.305 167 P CA -0.097 63.018 63.100 0.025 0.000 0.745 167 P CB 0.930 32.488 31.700 -0.237 0.000 1.462 168 W N -0.193 121.209 121.300 0.171 0.000 3.127 168 W HA 0.137 4.802 4.660 0.009 0.000 0.344 168 W C 0.884 177.495 176.519 0.153 0.000 1.151 168 W CA 0.128 57.574 57.345 0.167 0.000 1.765 168 W CB -1.428 28.121 29.460 0.148 0.000 1.085 168 W HN 0.251 nan 8.180 nan 0.000 0.596 169 N N 2.660 121.105 118.700 -0.424 0.000 2.331 169 N HA -0.006 4.739 4.740 0.008 0.000 0.180 169 N C 0.554 176.023 175.510 -0.070 0.000 1.019 169 N CA 1.298 54.127 53.050 -0.368 0.000 0.881 169 N CB -0.133 38.004 38.487 -0.583 0.000 0.972 169 N HN 0.049 nan 8.380 nan 0.000 0.435 170 A N 0.691 123.487 122.820 -0.040 0.000 3.307 170 A HA 0.434 4.759 4.320 0.008 0.000 0.289 170 A C -2.191 175.387 177.584 -0.011 0.000 1.138 170 A CA -0.890 51.140 52.037 -0.011 0.000 0.860 170 A CB 1.121 20.091 19.000 -0.048 0.000 1.318 170 A HN -0.060 nan 8.150 nan 0.000 0.551 171 P HA -0.200 nan 4.420 nan 0.000 0.216 171 P C 1.730 179.007 177.300 -0.038 0.000 1.150 171 P CA 1.340 64.475 63.100 0.059 0.000 0.843 171 P CB 0.097 31.887 31.700 0.150 0.000 0.787 172 M N -1.814 117.776 119.600 -0.017 0.000 2.160 172 M HA -0.016 4.469 4.480 0.008 0.000 0.264 172 M C 2.263 178.524 176.300 -0.066 0.000 1.073 172 M CA 1.361 56.639 55.300 -0.037 0.000 1.142 172 M CB -1.253 31.341 32.600 -0.009 0.000 1.358 172 M HN -0.048 nan 8.290 nan 0.000 0.422 173 I N 0.170 120.722 120.570 -0.030 0.000 2.163 173 I HA -0.316 3.859 4.170 0.008 0.000 0.243 173 I C 2.240 178.309 176.117 -0.080 0.000 1.085 173 I CA 0.903 62.217 61.300 0.022 0.000 1.347 173 I CB -0.491 37.554 38.000 0.075 0.000 1.044 173 I HN 0.167 nan 8.210 nan 0.000 0.408 174 L N 0.013 121.118 121.223 -0.197 0.000 2.042 174 L HA -0.222 4.123 4.340 0.008 0.000 0.210 174 L C 2.350 178.857 176.870 -0.605 0.000 1.076 174 L CA 1.720 56.331 54.840 -0.382 0.000 0.749 174 L CB -1.217 40.538 42.059 -0.506 0.000 0.893 174 L HN 0.253 nan 8.230 nan 0.000 0.432 175 L N -0.508 120.331 121.223 -0.640 0.000 2.027 175 L HA -0.066 4.279 4.340 0.008 0.000 0.206 175 L C 2.498 179.225 176.870 -0.238 0.000 1.074 175 L CA 1.978 56.506 54.840 -0.520 0.000 0.745 175 L CB -0.933 40.961 42.059 -0.275 0.000 0.898 175 L HN 0.174 nan 8.230 nan 0.000 0.433 176 A N -1.227 121.493 122.820 -0.166 0.000 1.877 176 A HA -0.237 4.087 4.320 0.008 0.000 0.216 176 A C 2.254 179.788 177.584 -0.084 0.000 1.186 176 A CA 1.896 53.870 52.037 -0.106 0.000 0.620 176 A CB -1.471 17.474 19.000 -0.091 0.000 0.822 176 A HN 0.628 nan 8.150 nan 0.000 0.443 177 C N -0.735 118.521 119.300 -0.072 0.000 2.522 177 C HA 0.119 4.584 4.460 0.008 0.000 0.271 177 C C 2.455 177.436 174.990 -0.015 0.000 1.425 177 C CA 0.603 59.612 59.018 -0.015 0.000 1.751 177 C CB -0.908 26.856 27.740 0.039 0.000 1.775 177 C HN 0.521 nan 8.230 nan 0.000 0.557 178 K N 1.124 121.484 120.400 -0.067 0.000 2.240 178 K HA 0.148 4.473 4.320 0.008 0.000 0.202 178 K C 1.760 178.280 176.600 -0.132 0.000 1.053 178 K CA 0.818 57.084 56.287 -0.036 0.000 0.973 178 K CB -0.152 32.368 32.500 0.034 0.000 0.924 178 K HN 0.579 nan 8.250 nan 0.000 0.477 179 I N -1.701 118.805 120.570 -0.105 0.000 2.876 179 I HA 0.096 4.271 4.170 0.008 0.000 0.264 179 I C 1.953 178.003 176.117 -0.112 0.000 1.204 179 I CA 0.966 62.194 61.300 -0.120 0.000 1.485 179 I CB -0.530 37.407 38.000 -0.105 0.000 1.103 179 I HN -0.040 nan 8.210 nan 0.000 0.446 180 G N 2.133 110.884 108.800 -0.082 0.000 2.484 180 G HA2 -0.089 3.876 3.960 0.008 0.000 0.215 180 G HA3 -0.089 3.876 3.960 0.008 0.000 0.215 180 G C -0.368 174.517 174.900 -0.025 0.000 1.219 180 G CA 1.120 46.209 45.100 -0.019 0.000 0.791 180 G HN 0.357 nan 8.290 nan 0.000 0.550 181 P HA -0.061 nan 4.420 nan 0.000 0.215 181 P C 2.162 179.281 177.300 -0.301 0.000 1.153 181 P CA 2.162 65.190 63.100 -0.120 0.000 0.853 181 P CB -0.174 31.462 31.700 -0.108 0.000 0.788 182 A N -0.795 121.662 122.820 -0.605 0.000 1.898 182 A HA -0.127 4.197 4.320 0.008 0.000 0.216 182 A C 2.202 179.736 177.584 -0.082 0.000 1.181 182 A CA 1.363 53.029 52.037 -0.617 0.000 0.620 182 A CB -1.573 17.053 19.000 -0.623 0.000 0.819 182 A HN 0.120 nan 8.150 nan 0.000 0.442 183 L N -0.203 121.036 121.223 0.027 0.000 2.240 183 L HA -0.151 4.193 4.340 0.008 0.000 0.211 183 L C 2.837 179.895 176.870 0.313 0.000 1.106 183 L CA 1.100 56.120 54.840 0.300 0.000 0.793 183 L CB -0.595 41.646 42.059 0.303 0.000 0.927 183 L HN 0.773 nan 8.230 nan 0.000 0.446 184 C N -1.826 117.572 119.300 0.163 0.000 2.446 184 C HA -0.051 4.414 4.460 0.008 0.000 0.279 184 C C 2.613 177.644 174.990 0.070 0.000 1.366 184 C CA -0.319 58.779 59.018 0.132 0.000 1.763 184 C CB -1.448 26.375 27.740 0.137 0.000 1.929 184 C HN 0.597 nan 8.230 nan 0.000 0.509 185 C N 1.138 120.477 119.300 0.065 0.000 2.562 185 C HA 0.477 4.942 4.460 0.008 0.000 0.266 185 C C 2.238 177.261 174.990 0.054 0.000 1.382 185 C CA 0.857 59.902 59.018 0.045 0.000 1.742 185 C CB -1.660 26.124 27.740 0.075 0.000 1.812 185 C HN 1.052 nan 8.230 nan 0.000 0.559 186 G N 1.353 110.202 108.800 0.082 0.000 2.144 186 G HA2 -0.192 3.773 3.960 0.008 0.000 0.218 186 G HA3 -0.192 3.773 3.960 0.008 0.000 0.218 186 G C -0.188 174.927 174.900 0.358 0.000 0.988 186 G CA -0.286 44.823 45.100 0.014 0.000 0.659 186 G HN 0.501 nan 8.290 nan 0.000 0.522 187 N N 0.805 119.741 118.700 0.393 0.000 2.381 187 N HA 0.489 5.234 4.740 0.008 0.000 0.254 187 N C 0.710 176.496 175.510 0.461 0.000 1.264 187 N CA 0.967 54.225 53.050 0.347 0.000 0.942 187 N CB 0.818 39.407 38.487 0.170 0.000 1.190 187 N HN 0.564 nan 8.380 nan 0.000 0.495 188 T N -2.736 111.966 114.554 0.246 0.000 2.945 188 T HA 0.666 5.021 4.350 0.008 0.000 0.286 188 T C 0.054 174.766 174.700 0.019 0.000 1.025 188 T CA -0.810 61.362 62.100 0.119 0.000 1.039 188 T CB 1.287 70.228 68.868 0.122 0.000 1.068 188 T HN 0.337 nan 8.240 nan 0.000 0.497 189 V N -0.835 119.064 119.914 -0.026 0.000 3.007 189 V HA 0.741 4.866 4.120 0.008 0.000 0.311 189 V C -1.404 174.666 176.094 -0.039 0.000 1.120 189 V CA -1.293 60.993 62.300 -0.025 0.000 0.980 189 V CB 1.972 33.784 31.823 -0.018 0.000 1.033 189 V HN 0.905 nan 8.190 nan 0.000 0.429 190 I N 3.804 124.358 120.570 -0.028 0.000 2.390 190 I HA 0.471 4.646 4.170 0.008 0.000 0.283 190 I C -0.090 176.016 176.117 -0.019 0.000 1.016 190 I CA -0.634 60.645 61.300 -0.035 0.000 1.151 190 I CB 1.229 39.196 38.000 -0.055 0.000 1.293 190 I HN 0.502 nan 8.210 nan 0.000 0.458 191 V N 6.596 126.500 119.914 -0.016 0.000 2.465 191 V HA 0.380 4.505 4.120 0.008 0.000 0.279 191 V C 0.585 176.616 176.094 -0.105 0.000 1.045 191 V CA -0.624 61.661 62.300 -0.025 0.000 0.938 191 V CB 1.777 33.630 31.823 0.049 0.000 0.986 191 V HN 0.565 nan 8.190 nan 0.000 0.467 192 K N 6.422 126.667 120.400 -0.258 0.000 2.592 192 K HA 0.382 4.707 4.320 0.008 0.000 0.212 192 K C -2.782 173.501 176.600 -0.528 0.000 1.013 192 K CA -1.782 54.347 56.287 -0.263 0.000 1.034 192 K CB 2.034 34.438 32.500 -0.160 0.000 1.292 192 K HN 0.422 nan 8.250 nan 0.000 0.521 193 P HA 0.097 nan 4.420 nan 0.000 0.274 193 P C -0.359 176.861 177.300 -0.134 0.000 1.246 193 P CA -0.389 62.483 63.100 -0.381 0.000 0.795 193 P CB 0.641 32.361 31.700 0.034 0.000 1.006 194 A N 1.639 124.481 122.820 0.037 0.000 2.466 194 A HA 0.040 4.365 4.320 0.008 0.000 0.238 194 A C 1.645 179.292 177.584 0.105 0.000 1.074 194 A CA -0.225 51.888 52.037 0.125 0.000 0.774 194 A CB -0.247 18.948 19.000 0.324 0.000 1.015 194 A HN 0.685 nan 8.150 nan 0.000 0.498 195 E N 1.367 121.576 120.200 0.015 0.000 2.204 195 E HA -0.272 4.083 4.350 0.008 0.000 0.195 195 E C 1.202 177.895 176.600 0.154 0.000 0.990 195 E CA 1.731 58.060 56.400 -0.119 0.000 0.821 195 E CB -0.290 29.165 29.700 -0.409 0.000 0.750 195 E HN 0.789 nan 8.360 nan 0.000 0.477 196 Q N 0.821 120.717 119.800 0.159 0.000 2.123 196 Q HA -0.015 4.330 4.340 0.008 0.000 0.199 196 Q C 0.822 176.943 176.000 0.203 0.000 0.966 196 Q CA 1.871 57.760 55.803 0.143 0.000 0.845 196 Q CB 0.249 28.968 28.738 -0.033 0.000 0.907 196 Q HN 0.475 nan 8.270 nan 0.000 0.439 197 T N -3.286 111.418 114.554 0.249 0.000 3.542 197 T HA 0.319 4.674 4.350 0.008 0.000 0.276 197 T C -2.481 172.357 174.700 0.230 0.000 1.412 197 T CA -1.423 60.821 62.100 0.240 0.000 1.664 197 T CB 1.113 70.154 68.868 0.289 0.000 0.863 197 T HN -0.038 nan 8.240 nan 0.000 0.661 198 P HA 0.216 nan 4.420 nan 0.000 0.240 198 P C 1.489 178.888 177.300 0.164 0.000 1.190 198 P CA -0.082 63.136 63.100 0.196 0.000 0.781 198 P CB 0.312 32.151 31.700 0.232 0.000 0.931 199 L N 0.165 121.472 121.223 0.141 0.000 2.027 199 L HA -0.105 4.240 4.340 0.008 0.000 0.206 199 L C 2.647 179.607 176.870 0.150 0.000 1.074 199 L CA 2.349 57.264 54.840 0.125 0.000 0.745 199 L CB -1.890 40.225 42.059 0.093 0.000 0.898 199 L HN 0.078 nan 8.230 nan 0.000 0.433 200 T N -1.728 112.911 114.554 0.141 0.000 2.788 200 T HA -0.149 4.206 4.350 0.008 0.000 0.268 200 T C 1.988 176.770 174.700 0.137 0.000 1.044 200 T CA 0.998 63.176 62.100 0.130 0.000 1.139 200 T CB -0.487 68.439 68.868 0.096 0.000 0.867 200 T HN 0.323 nan 8.240 nan 0.000 0.454 201 A N 1.737 124.643 122.820 0.143 0.000 1.940 201 A HA 0.110 4.435 4.320 0.008 0.000 0.219 201 A C 2.445 180.079 177.584 0.084 0.000 1.176 201 A CA 1.280 53.391 52.037 0.124 0.000 0.631 201 A CB -0.896 18.216 19.000 0.187 0.000 0.814 201 A HN 0.555 nan 8.150 nan 0.000 0.446 202 L N -1.945 119.360 121.223 0.137 0.000 2.093 202 L HA -0.172 4.172 4.340 0.008 0.000 0.208 202 L C 2.579 179.508 176.870 0.098 0.000 1.085 202 L CA 1.768 56.713 54.840 0.174 0.000 0.755 202 L CB -0.732 41.479 42.059 0.253 0.000 0.904 202 L HN 0.613 nan 8.230 nan 0.000 0.435 203 H N -0.377 118.711 119.070 0.030 0.000 2.387 203 H HA -0.131 4.430 4.556 0.008 0.000 0.299 203 H C 2.194 177.460 175.328 -0.104 0.000 1.090 203 H CA 1.481 57.505 56.048 -0.040 0.000 1.332 203 H CB 0.227 30.034 29.762 0.075 0.000 1.386 203 H HN -0.023 nan 8.280 nan 0.000 0.516 204 V N 0.616 120.574 119.914 0.073 0.000 2.490 204 V HA -0.285 3.839 4.120 0.008 0.000 0.250 204 V C 2.638 178.591 176.094 -0.234 0.000 1.061 204 V CA 1.486 63.765 62.300 -0.035 0.000 1.064 204 V CB -1.083 30.717 31.823 -0.037 0.000 0.670 204 V HN 0.689 nan 8.190 nan 0.000 0.461 205 A N 0.801 123.399 122.820 -0.372 0.000 1.908 205 A HA -0.249 4.076 4.320 0.008 0.000 0.218 205 A C 2.537 179.638 177.584 -0.804 0.000 1.181 205 A CA 2.458 53.960 52.037 -0.892 0.000 0.627 205 A CB -0.802 17.471 19.000 -1.212 0.000 0.818 205 A HN 0.714 nan 8.150 nan 0.000 0.445 206 S N -0.360 115.082 115.700 -0.430 0.000 2.447 206 S HA 0.016 4.491 4.470 0.008 0.000 0.233 206 S C 1.739 176.254 174.600 -0.143 0.000 1.006 206 S CA 1.225 59.292 58.200 -0.221 0.000 0.957 206 S CB -0.536 62.384 63.200 -0.467 0.000 0.773 206 S HN 0.466 nan 8.310 nan 0.000 0.507 207 L N 0.048 121.179 121.223 -0.154 0.000 2.209 207 L HA 0.180 4.524 4.340 0.008 0.000 0.207 207 L C 2.415 179.287 176.870 0.005 0.000 1.094 207 L CA 0.647 55.468 54.840 -0.032 0.000 0.790 207 L CB -0.490 41.580 42.059 0.017 0.000 0.932 207 L HN 0.280 nan 8.230 nan 0.000 0.447 208 I N 0.311 120.827 120.570 -0.090 0.000 2.179 208 I HA -0.309 3.865 4.170 0.008 0.000 0.242 208 I C 2.699 178.902 176.117 0.144 0.000 1.088 208 I CA 1.366 62.640 61.300 -0.043 0.000 1.357 208 I CB -0.173 37.625 38.000 -0.337 0.000 1.051 208 I HN 0.179 nan 8.210 nan 0.000 0.409 209 K N 1.097 121.554 120.400 0.094 0.000 2.020 209 K HA -0.294 4.031 4.320 0.008 0.000 0.212 209 K C 2.037 178.720 176.600 0.138 0.000 1.050 209 K CA 2.338 58.727 56.287 0.169 0.000 0.929 209 K CB -0.172 32.456 32.500 0.212 0.000 0.714 209 K HN 0.522 nan 8.250 nan 0.000 0.443 210 E N -0.397 119.870 120.200 0.112 0.000 2.208 210 E HA -0.108 4.247 4.350 0.008 0.000 0.193 210 E C 1.687 178.346 176.600 0.099 0.000 0.988 210 E CA 0.889 57.348 56.400 0.099 0.000 0.828 210 E CB -0.141 29.611 29.700 0.086 0.000 0.763 210 E HN 0.346 nan 8.360 nan 0.000 0.478 211 A N 1.202 124.101 122.820 0.132 0.000 2.067 211 A HA 0.179 4.504 4.320 0.008 0.000 0.219 211 A C 1.985 179.609 177.584 0.067 0.000 1.158 211 A CA 1.083 53.197 52.037 0.129 0.000 0.661 211 A CB -0.652 18.483 19.000 0.226 0.000 0.801 211 A HN 0.666 nan 8.150 nan 0.000 0.452 212 G N -2.466 106.394 108.800 0.099 0.000 2.145 212 G HA2 -0.171 3.794 3.960 0.008 0.000 0.176 212 G HA3 -0.171 3.794 3.960 0.008 0.000 0.176 212 G C -0.108 174.787 174.900 -0.008 0.000 1.013 212 G CA -0.246 44.876 45.100 0.037 0.000 0.689 212 G HN 0.255 nan 8.290 nan 0.000 0.506 213 F N 1.222 121.164 119.950 -0.014 0.000 2.529 213 F HA 0.393 4.925 4.527 0.008 0.000 0.365 213 F C -1.086 174.657 175.800 -0.095 0.000 1.102 213 F CA -1.354 56.590 58.000 -0.094 0.000 1.271 213 F CB 0.550 39.435 39.000 -0.192 0.000 1.120 213 F HN -0.058 nan 8.300 nan 0.000 0.579 214 P HA 0.033 nan 4.420 nan 0.000 0.266 214 P C -2.476 174.812 177.300 -0.019 0.000 1.195 214 P CA -0.961 62.156 63.100 0.029 0.000 0.768 214 P CB -0.216 31.530 31.700 0.076 0.000 0.838 215 P HA -0.050 nan 4.420 nan 0.000 0.262 215 P C 0.982 178.233 177.300 -0.082 0.000 1.182 215 P CA 1.222 64.280 63.100 -0.070 0.000 0.761 215 P CB 0.071 31.731 31.700 -0.067 0.000 0.795 216 G N 1.618 110.346 108.800 -0.119 0.000 2.217 216 G HA2 -0.298 3.667 3.960 0.008 0.000 0.246 216 G HA3 -0.298 3.667 3.960 0.008 0.000 0.246 216 G C 0.870 175.701 174.900 -0.114 0.000 0.990 216 G CA 0.140 45.175 45.100 -0.107 0.000 0.627 216 G HN 0.386 nan 8.290 nan 0.000 0.522 217 V N 0.018 119.821 119.914 -0.185 0.000 2.307 217 V HA 0.071 4.196 4.120 0.008 0.000 0.245 217 V C 1.478 177.418 176.094 -0.257 0.000 1.045 217 V CA 2.012 64.113 62.300 -0.332 0.000 1.024 217 V CB 0.056 31.451 31.823 -0.714 0.000 0.651 217 V HN 0.414 nan 8.190 nan 0.000 0.449 218 V N 1.742 121.528 119.914 -0.213 0.000 2.444 218 V HA 0.470 4.595 4.120 0.008 0.000 0.294 218 V C -0.753 175.342 176.094 0.003 0.000 1.022 218 V CA -0.777 61.431 62.300 -0.152 0.000 0.850 218 V CB 1.574 33.236 31.823 -0.269 0.000 0.992 218 V HN 0.433 nan 8.190 nan 0.000 0.426 219 N N 5.387 124.086 118.700 -0.003 0.000 2.314 219 N HA 0.661 5.406 4.740 0.008 0.000 0.294 219 N C -1.244 174.292 175.510 0.042 0.000 1.029 219 N CA -0.448 52.628 53.050 0.042 0.000 0.845 219 N CB 3.065 41.519 38.487 -0.055 0.000 1.321 219 N HN 0.500 nan 8.380 nan 0.000 0.481 220 I N 1.267 121.897 120.570 0.099 0.000 2.465 220 I HA 0.344 4.519 4.170 0.008 0.000 0.291 220 I C -0.131 176.034 176.117 0.080 0.000 1.014 220 I CA -1.216 60.120 61.300 0.060 0.000 1.093 220 I CB 2.095 40.118 38.000 0.039 0.000 1.267 220 I HN 0.206 nan 8.210 nan 0.000 0.431 221 V N 3.864 123.806 119.914 0.047 0.000 2.385 221 V HA 0.504 4.629 4.120 0.008 0.000 0.277 221 V C -2.789 173.341 176.094 0.060 0.000 1.012 221 V CA -2.134 60.203 62.300 0.062 0.000 0.832 221 V CB 0.779 32.618 31.823 0.027 0.000 1.028 221 V HN 0.450 nan 8.190 nan 0.000 0.436 222 P HA 0.637 nan 4.420 nan 0.000 0.269 222 P C 0.536 177.893 177.300 0.094 0.000 1.215 222 P CA 0.802 63.992 63.100 0.149 0.000 0.780 222 P CB 1.090 32.969 31.700 0.298 0.000 0.898 223 G N -0.177 108.527 108.800 -0.160 0.000 2.337 223 G HA2 0.242 4.207 3.960 0.008 0.000 0.298 223 G HA3 0.242 4.207 3.960 0.008 0.000 0.298 223 G C -1.835 172.731 174.900 -0.556 0.000 1.335 223 G CA -0.785 44.058 45.100 -0.428 0.000 0.875 223 G HN 0.272 nan 8.290 nan 0.000 0.579 224 Y N -0.029 120.100 120.300 -0.285 0.000 2.298 224 Y HA 0.449 5.004 4.550 0.008 0.000 0.329 224 Y C 1.862 177.706 175.900 -0.093 0.000 1.293 224 Y CA 0.758 58.741 58.100 -0.195 0.000 1.388 224 Y CB 1.396 39.757 38.460 -0.166 0.000 1.309 224 Y HN 0.689 nan 8.280 nan 0.000 0.544 225 G N 0.608 109.497 108.800 0.147 0.000 2.424 225 G HA2 -0.120 3.845 3.960 0.008 0.000 0.214 225 G HA3 -0.120 3.845 3.960 0.008 0.000 0.214 225 G C -1.025 173.911 174.900 0.060 0.000 1.202 225 G CA 0.383 45.537 45.100 0.089 0.000 0.793 225 G HN 0.509 nan 8.290 nan 0.000 0.534 226 P HA 0.020 nan 4.420 nan 0.000 0.234 226 P C 1.620 178.932 177.300 0.020 0.000 1.167 226 P CA 1.793 64.903 63.100 0.016 0.000 0.763 226 P CB 0.101 31.798 31.700 -0.005 0.000 0.835 227 T N -3.603 110.977 114.554 0.044 0.000 3.252 227 T HA 0.297 4.652 4.350 0.008 0.000 0.233 227 T C 1.937 176.660 174.700 0.038 0.000 0.975 227 T CA 0.631 62.757 62.100 0.043 0.000 1.318 227 T CB -1.037 67.872 68.868 0.070 0.000 1.014 227 T HN -0.091 nan 8.240 nan 0.000 0.418 228 A N 1.658 124.500 122.820 0.038 0.000 1.872 228 A HA 0.381 4.706 4.320 0.008 0.000 0.214 228 A C 2.624 180.220 177.584 0.020 0.000 1.187 228 A CA 1.577 53.629 52.037 0.024 0.000 0.614 228 A CB -1.637 17.365 19.000 0.003 0.000 0.826 228 A HN 0.636 nan 8.150 nan 0.000 0.442 229 G N -0.228 108.584 108.800 0.020 0.000 2.446 229 G HA2 -0.034 3.931 3.960 0.008 0.000 0.217 229 G HA3 -0.034 3.931 3.960 0.008 0.000 0.217 229 G C 1.713 176.624 174.900 0.020 0.000 1.168 229 G CA 1.496 46.612 45.100 0.026 0.000 0.771 229 G HN 0.815 nan 8.290 nan 0.000 0.551 230 A N 0.827 123.655 122.820 0.013 0.000 2.015 230 A HA 0.393 4.718 4.320 0.008 0.000 0.219 230 A C 2.716 180.308 177.584 0.014 0.000 1.163 230 A CA 1.904 53.941 52.037 0.000 0.000 0.646 230 A CB -0.495 18.501 19.000 -0.006 0.000 0.806 230 A HN 0.736 nan 8.150 nan 0.000 0.448 231 A N -0.106 122.732 122.820 0.030 0.000 1.969 231 A HA 0.014 4.339 4.320 0.008 0.000 0.218 231 A C 2.053 179.697 177.584 0.100 0.000 1.169 231 A CA 1.302 53.372 52.037 0.055 0.000 0.635 231 A CB -0.450 18.588 19.000 0.064 0.000 0.810 231 A HN 0.492 nan 8.150 nan 0.000 0.445 232 I N 0.408 121.019 120.570 0.068 0.000 2.233 232 I HA -0.206 3.969 4.170 0.008 0.000 0.243 232 I C 2.873 179.026 176.117 0.060 0.000 1.093 232 I CA 1.535 62.871 61.300 0.061 0.000 1.380 232 I CB -0.260 37.755 38.000 0.024 0.000 1.067 232 I HN 0.490 nan 8.210 nan 0.000 0.413 233 S N -0.214 115.505 115.700 0.031 0.000 2.402 233 S HA -0.091 4.384 4.470 0.008 0.000 0.229 233 S C 1.825 176.434 174.600 0.015 0.000 1.021 233 S CA 1.254 59.459 58.200 0.009 0.000 0.974 233 S CB -0.379 62.803 63.200 -0.031 0.000 0.800 233 S HN 0.320 nan 8.310 nan 0.000 0.484 234 S N 0.335 116.048 115.700 0.022 0.000 2.575 234 S HA 0.166 4.641 4.470 0.008 0.000 0.215 234 S C 0.473 175.084 174.600 0.019 0.000 0.966 234 S CA -0.439 57.765 58.200 0.007 0.000 0.911 234 S CB -0.368 62.823 63.200 -0.016 0.000 0.780 234 S HN 0.617 nan 8.310 nan 0.000 0.514 235 H N 2.138 121.198 119.070 -0.017 0.000 2.848 235 H HA 0.128 4.689 4.556 0.008 0.000 0.341 235 H C 0.991 176.310 175.328 -0.015 0.000 1.060 235 H CA 0.293 56.332 56.048 -0.014 0.000 1.444 235 H CB 0.591 30.345 29.762 -0.014 0.000 1.446 235 H HN 0.085 nan 8.280 nan 0.000 0.583 236 M N 2.885 122.498 119.600 0.021 0.000 2.557 236 M HA -0.087 4.398 4.480 0.008 0.000 0.259 236 M C 0.816 177.208 176.300 0.153 0.000 1.086 236 M CA 0.952 56.288 55.300 0.060 0.000 1.096 236 M CB -0.531 32.060 32.600 -0.015 0.000 1.424 236 M HN 0.508 nan 8.290 nan 0.000 0.488 237 D N -0.363 120.258 120.400 0.367 0.000 2.479 237 D HA 0.152 4.797 4.640 0.008 0.000 0.218 237 D C -0.586 175.727 176.300 0.022 0.000 1.177 237 D CA 0.114 54.219 54.000 0.175 0.000 0.830 237 D CB 0.879 41.786 40.800 0.178 0.000 1.014 237 D HN -0.100 nan 8.370 nan 0.000 0.503 238 V N 1.408 121.338 119.914 0.027 0.000 2.407 238 V HA 0.174 4.299 4.120 0.008 0.000 0.278 238 V C 0.804 176.883 176.094 -0.025 0.000 1.037 238 V CA -0.418 61.854 62.300 -0.048 0.000 0.900 238 V CB 1.865 33.663 31.823 -0.042 0.000 0.983 238 V HN 0.030 nan 8.190 nan 0.000 0.459 239 D N 2.997 123.361 120.400 -0.059 0.000 2.240 239 D HA 0.063 4.708 4.640 0.008 0.000 0.206 239 D C 0.715 176.985 176.300 -0.051 0.000 0.963 239 D CA 0.911 54.875 54.000 -0.061 0.000 0.863 239 D CB 0.678 41.414 40.800 -0.107 0.000 0.973 239 D HN 0.526 nan 8.370 nan 0.000 0.501 240 K N 0.249 120.623 120.400 -0.044 0.000 2.523 240 K HA 0.411 4.736 4.320 0.008 0.000 0.257 240 K C -1.964 174.632 176.600 -0.006 0.000 0.932 240 K CA -0.649 55.615 56.287 -0.038 0.000 0.812 240 K CB 2.982 35.445 32.500 -0.061 0.000 1.326 240 K HN -0.225 nan 8.250 nan 0.000 0.433 241 V N 2.852 122.765 119.914 -0.001 0.000 2.487 241 V HA 0.809 4.934 4.120 0.008 0.000 0.298 241 V C -1.250 174.874 176.094 0.050 0.000 1.028 241 V CA -0.340 61.983 62.300 0.038 0.000 0.860 241 V CB 1.359 33.205 31.823 0.039 0.000 0.991 241 V HN 0.899 nan 8.190 nan 0.000 0.427 242 A N 6.910 129.795 122.820 0.109 0.000 2.267 242 A HA 0.748 5.073 4.320 0.008 0.000 0.315 242 A C -1.115 176.594 177.584 0.208 0.000 1.297 242 A CA -0.393 51.721 52.037 0.127 0.000 0.865 242 A CB 0.459 19.566 19.000 0.179 0.000 1.165 242 A HN 0.991 nan 8.150 nan 0.000 0.513 243 F N 2.679 122.651 119.950 0.038 0.000 2.444 243 F HA 0.618 5.150 4.527 0.008 0.000 0.342 243 F C -0.106 175.733 175.800 0.065 0.000 1.121 243 F CA -0.033 57.998 58.000 0.052 0.000 0.997 243 F CB 1.942 40.955 39.000 0.022 0.000 1.130 243 F HN 0.369 nan 8.300 nan 0.000 0.454 244 T N 5.128 119.331 114.554 -0.584 0.000 2.770 244 T HA 0.769 5.124 4.350 0.008 0.000 0.283 244 T C 0.047 174.129 174.700 -1.030 0.000 0.988 244 T CA -0.163 61.601 62.100 -0.559 0.000 0.957 244 T CB 1.056 69.808 68.868 -0.192 0.000 0.930 244 T HN 1.043 nan 8.240 nan 0.000 0.443 245 G N 1.901 110.221 108.800 -0.799 0.000 2.435 245 G HA2 0.462 4.427 3.960 0.008 0.000 0.228 245 G HA3 0.462 4.427 3.960 0.008 0.000 0.228 245 G C -0.508 174.386 174.900 -0.009 0.000 1.198 245 G CA -0.290 44.550 45.100 -0.433 0.000 0.948 245 G HN 0.858 nan 8.290 nan 0.000 0.487 246 S N -0.558 115.232 115.700 0.150 0.000 2.593 246 S HA 0.442 4.917 4.470 0.008 0.000 0.269 246 S C 1.292 176.023 174.600 0.219 0.000 1.334 246 S CA 1.076 59.352 58.200 0.128 0.000 1.015 246 S CB 1.317 64.570 63.200 0.089 0.000 0.912 246 S HN 0.725 nan 8.310 nan 0.000 0.541 247 T N 1.565 116.207 114.554 0.147 0.000 2.777 247 T HA -0.062 4.293 4.350 0.008 0.000 0.266 247 T C 1.657 176.399 174.700 0.070 0.000 1.040 247 T CA 1.352 63.531 62.100 0.131 0.000 1.141 247 T CB -0.379 68.563 68.868 0.124 0.000 0.868 247 T HN 0.654 nan 8.240 nan 0.000 0.444 248 E N 0.756 120.985 120.200 0.049 0.000 2.153 248 E HA -0.049 4.306 4.350 0.008 0.000 0.194 248 E C 2.401 178.988 176.600 -0.021 0.000 0.988 248 E CA 0.606 57.010 56.400 0.007 0.000 0.811 248 E CB -0.396 29.309 29.700 0.008 0.000 0.746 248 E HN 0.323 nan 8.360 nan 0.000 0.466 249 V N 0.506 120.423 119.914 0.004 0.000 2.453 249 V HA -0.110 4.015 4.120 0.008 0.000 0.247 249 V C 2.360 178.236 176.094 -0.363 0.000 1.048 249 V CA 1.684 63.925 62.300 -0.099 0.000 1.049 249 V CB -0.846 31.009 31.823 0.053 0.000 0.672 249 V HN 0.292 nan 8.190 nan 0.000 0.457 250 G N 0.080 108.724 108.800 -0.260 0.000 2.432 250 G HA2 -0.237 3.727 3.960 0.008 0.000 0.219 250 G HA3 -0.237 3.727 3.960 0.008 0.000 0.219 250 G C 1.638 176.427 174.900 -0.186 0.000 1.135 250 G CA 0.728 45.642 45.100 -0.311 0.000 0.767 250 G HN 0.493 nan 8.290 nan 0.000 0.550 251 K N -0.391 119.942 120.400 -0.111 0.000 2.155 251 K HA 0.120 4.445 4.320 0.008 0.000 0.203 251 K C 2.584 179.120 176.600 -0.107 0.000 1.052 251 K CA 0.858 57.094 56.287 -0.085 0.000 0.948 251 K CB -0.174 32.288 32.500 -0.064 0.000 0.728 251 K HN 0.310 nan 8.250 nan 0.000 0.448 252 M N 0.524 120.041 119.600 -0.139 0.000 2.099 252 M HA -0.135 4.350 4.480 0.008 0.000 0.262 252 M C 1.981 178.190 176.300 -0.153 0.000 1.067 252 M CA 1.160 56.381 55.300 -0.130 0.000 1.124 252 M CB -0.280 32.245 32.600 -0.125 0.000 1.353 252 M HN 0.041 nan 8.290 nan 0.000 0.410 253 I N 0.593 121.015 120.570 -0.247 0.000 2.151 253 I HA -0.320 3.855 4.170 0.008 0.000 0.243 253 I C 2.493 178.534 176.117 -0.127 0.000 1.080 253 I CA 1.889 63.048 61.300 -0.234 0.000 1.339 253 I CB -1.383 36.369 38.000 -0.413 0.000 1.039 253 I HN 0.392 nan 8.210 nan 0.000 0.409 254 Q N 0.750 120.487 119.800 -0.104 0.000 2.084 254 Q HA -0.227 4.118 4.340 0.008 0.000 0.202 254 Q C 2.251 178.224 176.000 -0.045 0.000 0.978 254 Q CA 1.959 57.734 55.803 -0.047 0.000 0.844 254 Q CB -0.188 28.539 28.738 -0.019 0.000 0.898 254 Q HN 0.525 nan 8.270 nan 0.000 0.426 255 E N -0.989 119.177 120.200 -0.056 0.000 2.077 255 E HA -0.198 4.157 4.350 0.008 0.000 0.193 255 E C 1.701 178.275 176.600 -0.045 0.000 0.989 255 E CA 1.005 57.375 56.400 -0.049 0.000 0.800 255 E CB -0.195 29.474 29.700 -0.053 0.000 0.746 255 E HN 0.462 nan 8.360 nan 0.000 0.452 256 A N 1.122 123.911 122.820 -0.051 0.000 1.930 256 A HA -0.022 4.303 4.320 0.008 0.000 0.217 256 A C 2.380 179.945 177.584 -0.032 0.000 1.175 256 A CA 1.516 53.528 52.037 -0.042 0.000 0.627 256 A CB -0.655 18.317 19.000 -0.048 0.000 0.815 256 A HN 0.406 nan 8.150 nan 0.000 0.443 257 A N 0.039 122.840 122.820 -0.032 0.000 1.908 257 A HA 0.109 4.434 4.320 0.008 0.000 0.218 257 A C 2.487 180.059 177.584 -0.019 0.000 1.181 257 A CA 2.187 54.212 52.037 -0.021 0.000 0.627 257 A CB -0.978 18.010 19.000 -0.019 0.000 0.818 257 A HN 1.046 nan 8.150 nan 0.000 0.445 258 A N -0.552 122.254 122.820 -0.024 0.000 1.930 258 A HA -0.099 4.225 4.320 0.008 0.000 0.217 258 A C 2.079 179.649 177.584 -0.023 0.000 1.175 258 A CA 1.645 53.668 52.037 -0.023 0.000 0.627 258 A CB -0.324 18.660 19.000 -0.026 0.000 0.815 258 A HN 0.523 nan 8.150 nan 0.000 0.443 259 K N 0.115 120.499 120.400 -0.025 0.000 2.365 259 K HA -0.019 4.306 4.320 0.008 0.000 0.197 259 K C 1.965 178.551 176.600 -0.024 0.000 1.042 259 K CA 1.058 57.330 56.287 -0.025 0.000 0.987 259 K CB 0.059 32.542 32.500 -0.028 0.000 0.779 259 K HN 0.689 nan 8.250 nan 0.000 0.484 260 S N 1.719 117.407 115.700 -0.021 0.000 2.500 260 S HA -0.037 4.438 4.470 0.008 0.000 0.174 260 S C 1.098 175.690 174.600 -0.013 0.000 0.857 260 S CA 0.393 58.581 58.200 -0.019 0.000 0.905 260 S CB -0.289 62.902 63.200 -0.014 0.000 0.819 260 S HN 0.277 nan 8.310 nan 0.000 0.557 261 N N 0.927 119.623 118.700 -0.007 0.000 2.305 261 N HA 0.244 4.988 4.740 0.008 0.000 0.248 261 N C -0.264 175.241 175.510 -0.008 0.000 1.290 261 N CA -0.249 52.798 53.050 -0.004 0.000 0.873 261 N CB -0.627 37.864 38.487 0.007 0.000 1.261 261 N HN 0.472 nan 8.380 nan 0.000 0.504 262 L N 0.550 121.766 121.223 -0.012 0.000 3.854 262 L HA -0.294 4.050 4.340 0.008 0.000 0.460 262 L C 0.564 177.425 176.870 -0.015 0.000 1.228 262 L CA 0.720 55.551 54.840 -0.014 0.000 0.760 262 L CB -1.227 40.823 42.059 -0.016 0.000 1.597 262 L HN 0.457 nan 8.230 nan 0.000 0.852 263 K N 0.484 120.876 120.400 -0.014 0.000 2.168 263 K HA 0.369 4.694 4.320 0.008 0.000 0.258 263 K C 0.297 176.882 176.600 -0.025 0.000 1.010 263 K CA -0.663 55.612 56.287 -0.019 0.000 0.929 263 K CB 0.772 33.265 32.500 -0.012 0.000 0.998 263 K HN 0.071 nan 8.250 nan 0.000 0.479 264 R N 0.602 121.078 120.500 -0.040 0.000 2.623 264 R HA 0.179 4.524 4.340 0.008 0.000 0.271 264 R C -0.618 175.650 176.300 -0.054 0.000 1.043 264 R CA -0.119 55.950 56.100 -0.053 0.000 1.083 264 R CB 0.702 30.952 30.300 -0.083 0.000 0.974 264 R HN 0.433 nan 8.270 nan 0.000 0.436 265 V N 1.752 121.635 119.914 -0.051 0.000 2.577 265 V HA 0.407 4.532 4.120 0.008 0.000 0.303 265 V C -0.206 175.792 176.094 -0.161 0.000 1.042 265 V CA -0.789 61.476 62.300 -0.059 0.000 0.872 265 V CB 2.201 34.024 31.823 -0.000 0.000 0.998 265 V HN 0.734 nan 8.190 nan 0.000 0.423 266 T N 5.838 120.287 114.554 -0.176 0.000 2.863 266 T HA 0.786 5.141 4.350 0.008 0.000 0.285 266 T C -0.839 173.771 174.700 -0.149 0.000 1.009 266 T CA -0.338 61.606 62.100 -0.259 0.000 0.989 266 T CB 1.039 69.789 68.868 -0.197 0.000 1.004 266 T HN 0.443 nan 8.240 nan 0.000 0.455 267 L N 3.031 124.127 121.223 -0.212 0.000 2.436 267 L HA 0.570 4.915 4.340 0.008 0.000 0.268 267 L C -0.609 176.295 176.870 0.056 0.000 0.974 267 L CA -0.835 54.020 54.840 0.025 0.000 0.826 267 L CB 2.161 44.265 42.059 0.076 0.000 1.291 267 L HN 0.468 nan 8.230 nan 0.000 0.406 268 E N 5.163 125.423 120.200 0.099 0.000 2.325 268 E HA 0.508 4.863 4.350 0.008 0.000 0.248 268 E C -0.974 175.661 176.600 0.058 0.000 0.912 268 E CA -0.215 56.221 56.400 0.060 0.000 0.782 268 E CB 2.559 32.268 29.700 0.015 0.000 1.264 268 E HN 0.462 nan 8.360 nan 0.000 0.417 269 L N -0.073 121.216 121.223 0.109 0.000 2.422 269 L HA 0.648 4.992 4.340 0.008 0.000 0.263 269 L C 1.149 178.082 176.870 0.105 0.000 1.110 269 L CA -1.320 53.605 54.840 0.140 0.000 1.065 269 L CB 0.364 42.542 42.059 0.198 0.000 1.701 269 L HN 0.431 nan 8.230 nan 0.000 0.548 270 G N -0.540 108.352 108.800 0.154 0.000 2.614 270 G HA2 0.459 4.424 3.960 0.008 0.000 0.239 270 G HA3 0.459 4.424 3.960 0.008 0.000 0.239 270 G C -0.822 174.091 174.900 0.022 0.000 1.240 270 G CA 0.258 45.415 45.100 0.095 0.000 0.842 270 G HN 0.710 nan 8.290 nan 0.000 0.584 271 A N 0.593 123.210 122.820 -0.340 0.000 2.475 271 A HA 0.788 5.113 4.320 0.008 0.000 0.301 271 A C -0.507 176.648 177.584 -0.715 0.000 1.059 271 A CA -0.842 50.950 52.037 -0.407 0.000 0.710 271 A CB 2.232 21.167 19.000 -0.109 0.000 1.288 271 A HN 0.622 nan 8.150 nan 0.000 0.408 272 K N 1.969 122.032 120.400 -0.562 0.000 2.814 272 K HA 0.260 4.584 4.320 0.008 0.000 0.205 272 K C -1.398 175.174 176.600 -0.047 0.000 1.093 272 K CA -0.273 55.840 56.287 -0.289 0.000 1.035 272 K CB 0.017 32.368 32.500 -0.247 0.000 1.220 272 K HN 0.654 nan 8.250 nan 0.000 0.576 273 N N 4.714 123.411 118.700 -0.005 0.000 2.430 273 N HA 0.264 5.009 4.740 0.008 0.000 0.265 273 N C -2.490 173.082 175.510 0.102 0.000 1.100 273 N CA -1.320 51.775 53.050 0.074 0.000 0.961 273 N CB 1.055 39.629 38.487 0.145 0.000 1.075 273 N HN 0.382 nan 8.380 nan 0.000 0.478 274 P HA 0.208 nan 4.420 nan 0.000 0.279 274 P C -0.491 176.933 177.300 0.207 0.000 1.252 274 P CA -0.465 62.747 63.100 0.188 0.000 0.811 274 P CB 1.229 33.107 31.700 0.295 0.000 1.035 275 C N 3.522 122.943 119.300 0.202 0.000 2.599 275 C HA 0.573 5.038 4.460 0.008 0.000 0.354 275 C C -0.722 174.382 174.990 0.190 0.000 1.092 275 C CA -0.428 58.718 59.018 0.214 0.000 1.280 275 C CB -0.914 26.879 27.740 0.087 0.000 1.829 275 C HN 0.434 nan 8.230 nan 0.000 0.454 276 I N 6.000 126.689 120.570 0.198 0.000 2.378 276 I HA 0.536 4.711 4.170 0.008 0.000 0.291 276 I C -0.469 175.702 176.117 0.090 0.000 0.992 276 I CA -0.462 60.859 61.300 0.035 0.000 1.154 276 I CB 1.855 39.726 38.000 -0.215 0.000 1.315 276 I HN 0.303 nan 8.210 nan 0.000 0.448 277 V N 6.805 126.740 119.914 0.036 0.000 2.376 277 V HA 0.396 4.521 4.120 0.008 0.000 0.287 277 V C -0.235 175.908 176.094 0.083 0.000 1.015 277 V CA -0.576 61.780 62.300 0.093 0.000 0.834 277 V CB 0.873 32.631 31.823 -0.108 0.000 1.001 277 V HN 0.394 nan 8.190 nan 0.000 0.428 278 F N 1.906 122.035 119.950 0.299 0.000 2.370 278 F HA 0.522 5.054 4.527 0.009 0.000 0.319 278 F C 1.665 177.554 175.800 0.148 0.000 1.129 278 F CA 0.189 58.340 58.000 0.252 0.000 1.109 278 F CB 1.217 40.355 39.000 0.231 0.000 1.262 278 F HN 0.517 nan 8.300 nan 0.000 0.534 279 A N 0.593 123.594 122.820 0.302 0.000 1.972 279 A HA -0.180 4.145 4.320 0.008 0.000 0.219 279 A C 1.438 179.128 177.584 0.176 0.000 1.169 279 A CA 1.713 53.855 52.037 0.174 0.000 0.635 279 A CB -0.941 18.130 19.000 0.117 0.000 0.810 279 A HN 0.775 nan 8.150 nan 0.000 0.446 280 D N -0.164 120.354 120.400 0.197 0.000 2.413 280 D HA 0.417 5.062 4.640 0.008 0.000 0.237 280 D C 0.352 176.759 176.300 0.178 0.000 1.171 280 D CA 0.410 54.501 54.000 0.151 0.000 0.839 280 D CB -0.539 40.323 40.800 0.103 0.000 0.950 280 D HN 0.369 nan 8.370 nan 0.000 0.499 281 A N -0.032 122.926 122.820 0.230 0.000 2.279 281 A HA 0.374 4.699 4.320 0.008 0.000 0.303 281 A C -0.283 177.433 177.584 0.220 0.000 1.108 281 A CA -0.781 51.416 52.037 0.265 0.000 0.830 281 A CB 0.407 19.624 19.000 0.362 0.000 1.106 281 A HN 0.182 nan 8.150 nan 0.000 0.493 282 D N 0.654 121.193 120.400 0.232 0.000 2.349 282 D HA 0.158 4.803 4.640 0.008 0.000 0.266 282 D C 0.863 177.287 176.300 0.206 0.000 1.293 282 D CA -0.106 54.013 54.000 0.197 0.000 0.926 282 D CB 0.207 41.129 40.800 0.204 0.000 1.090 282 D HN 0.356 nan 8.370 nan 0.000 0.502 283 L N 4.020 125.336 121.223 0.155 0.000 2.109 283 L HA -0.056 4.289 4.340 0.008 0.000 0.207 283 L C 1.653 178.560 176.870 0.062 0.000 1.086 283 L CA 1.497 56.421 54.840 0.140 0.000 0.760 283 L CB -0.272 41.860 42.059 0.121 0.000 0.910 283 L HN 0.559 nan 8.230 nan 0.000 0.437 284 D N -1.335 119.089 120.400 0.040 0.000 2.092 284 D HA -0.230 4.415 4.640 0.008 0.000 0.193 284 D C 2.192 178.486 176.300 -0.009 0.000 0.994 284 D CA 1.800 55.792 54.000 -0.013 0.000 0.828 284 D CB 0.095 40.891 40.800 -0.007 0.000 0.963 284 D HN 0.364 nan 8.370 nan 0.000 0.450 285 S N 0.180 115.926 115.700 0.077 0.000 2.370 285 S HA -0.154 4.321 4.470 0.008 0.000 0.226 285 S C 2.015 176.769 174.600 0.257 0.000 1.033 285 S CA 1.675 59.966 58.200 0.152 0.000 1.011 285 S CB -0.049 63.349 63.200 0.329 0.000 0.852 285 S HN 0.277 nan 8.310 nan 0.000 0.457 286 A N 0.680 123.615 122.820 0.192 0.000 1.897 286 A HA 0.095 4.420 4.320 0.008 0.000 0.215 286 A C 2.358 179.891 177.584 -0.084 0.000 1.181 286 A CA 1.455 53.434 52.037 -0.097 0.000 0.620 286 A CB -1.020 17.911 19.000 -0.114 0.000 0.821 286 A HN 0.440 nan 8.150 nan 0.000 0.443 287 V N 0.313 120.165 119.914 -0.103 0.000 2.287 287 V HA -0.287 3.838 4.120 0.008 0.000 0.248 287 V C 2.651 178.660 176.094 -0.140 0.000 1.053 287 V CA 2.601 64.680 62.300 -0.368 0.000 1.027 287 V CB -0.695 30.801 31.823 -0.544 0.000 0.646 287 V HN 0.756 nan 8.190 nan 0.000 0.447 288 E N -0.005 120.125 120.200 -0.117 0.000 2.047 288 E HA -0.190 4.164 4.350 0.008 0.000 0.191 288 E C 1.897 178.489 176.600 -0.012 0.000 0.987 288 E CA 1.636 57.958 56.400 -0.131 0.000 0.799 288 E CB -0.383 29.163 29.700 -0.257 0.000 0.752 288 E HN 0.495 nan 8.360 nan 0.000 0.449 289 F N 0.543 120.528 119.950 0.059 0.000 2.134 289 F HA -0.013 4.519 4.527 0.009 0.000 0.299 289 F C 2.356 178.195 175.800 0.064 0.000 1.097 289 F CA 1.258 59.341 58.000 0.137 0.000 1.264 289 F CB -0.961 38.239 39.000 0.332 0.000 1.001 289 F HN 0.163 nan 8.300 nan 0.000 0.479 290 A N -1.274 121.634 122.820 0.147 0.000 1.969 290 A HA -0.230 4.095 4.320 0.008 0.000 0.218 290 A C 2.257 179.879 177.584 0.062 0.000 1.169 290 A CA 1.766 53.801 52.037 -0.003 0.000 0.635 290 A CB -1.057 17.978 19.000 0.058 0.000 0.810 290 A HN 0.497 nan 8.150 nan 0.000 0.445 291 H N -0.204 118.911 119.070 0.075 0.000 2.326 291 H HA -0.084 4.477 4.556 0.008 0.000 0.301 291 H C 2.001 177.483 175.328 0.257 0.000 1.081 291 H CA 1.862 58.033 56.048 0.206 0.000 1.334 291 H CB -0.127 29.725 29.762 0.150 0.000 1.385 291 H HN 0.446 nan 8.280 nan 0.000 0.504 292 Q N -0.122 119.927 119.800 0.416 0.000 2.096 292 Q HA -0.100 4.245 4.340 0.008 0.000 0.204 292 Q C 2.514 178.645 176.000 0.218 0.000 0.982 292 Q CA 1.339 57.336 55.803 0.324 0.000 0.850 292 Q CB -0.771 28.114 28.738 0.245 0.000 0.901 292 Q HN 0.595 nan 8.270 nan 0.000 0.422 293 G N 0.184 109.072 108.800 0.146 0.000 2.408 293 G HA2 -0.170 3.795 3.960 0.008 0.000 0.217 293 G HA3 -0.170 3.795 3.960 0.008 0.000 0.217 293 G C 1.518 176.408 174.900 -0.017 0.000 1.150 293 G CA 0.834 45.989 45.100 0.091 0.000 0.776 293 G HN 0.311 nan 8.290 nan 0.000 0.542 294 V N -0.517 119.297 119.914 -0.166 0.000 2.500 294 V HA 0.221 4.346 4.120 0.008 0.000 0.243 294 V C 1.968 177.811 176.094 -0.417 0.000 1.039 294 V CA 0.920 63.003 62.300 -0.361 0.000 1.053 294 V CB -0.258 31.208 31.823 -0.595 0.000 0.695 294 V HN 0.269 nan 8.190 nan 0.000 0.463 295 F N 0.517 120.406 119.950 -0.102 0.000 2.765 295 F HA 0.270 4.802 4.527 0.008 0.000 0.302 295 F C 1.187 176.970 175.800 -0.029 0.000 1.111 295 F CA 0.063 57.996 58.000 -0.111 0.000 1.359 295 F CB -0.575 38.317 39.000 -0.180 0.000 1.097 295 F HN -0.026 nan 8.300 nan 0.000 0.577 296 T N 1.846 116.472 114.554 0.121 0.000 2.814 296 T HA 0.005 4.360 4.350 0.008 0.000 0.297 296 T C 0.686 175.389 174.700 0.006 0.000 0.956 296 T CA 0.091 62.246 62.100 0.091 0.000 1.123 296 T CB 0.003 68.920 68.868 0.082 0.000 0.902 296 T HN 0.260 nan 8.240 nan 0.000 0.528 297 N N 2.657 121.363 118.700 0.010 0.000 2.758 297 N HA -0.192 4.553 4.740 0.008 0.000 0.248 297 N C -0.057 175.407 175.510 -0.076 0.000 1.076 297 N CA 0.515 53.547 53.050 -0.030 0.000 0.696 297 N CB -0.581 37.873 38.487 -0.054 0.000 0.979 297 N HN 0.767 nan 8.380 nan 0.000 0.550 298 Q N -2.128 117.614 119.800 -0.096 0.000 2.461 298 Q HA -0.231 4.114 4.340 0.008 0.000 0.273 298 Q C 1.005 176.942 176.000 -0.105 0.000 1.163 298 Q CA 2.111 57.835 55.803 -0.132 0.000 0.929 298 Q CB -1.844 26.822 28.738 -0.121 0.000 1.334 298 Q HN 0.884 nan 8.270 nan 0.000 0.499 299 G N -1.149 107.569 108.800 -0.137 0.000 2.162 299 G HA2 -0.378 3.587 3.960 0.008 0.000 0.260 299 G HA3 -0.378 3.587 3.960 0.008 0.000 0.260 299 G C 0.077 174.737 174.900 -0.400 0.000 0.976 299 G CA 0.373 45.344 45.100 -0.214 0.000 0.655 299 G HN 0.454 nan 8.290 nan 0.000 0.533 300 Q N 0.549 120.060 119.800 -0.482 0.000 3.091 300 Q HA 0.525 4.870 4.340 0.008 0.000 0.301 300 Q C -0.140 175.342 176.000 -0.862 0.000 1.337 300 Q CA 0.245 55.443 55.803 -1.007 0.000 1.083 300 Q CB 0.792 29.258 28.738 -0.453 0.000 1.477 300 Q HN 0.207 nan 8.270 nan 0.000 0.537 301 S N -0.280 115.006 115.700 -0.690 0.000 2.572 301 S HA 0.162 4.637 4.470 0.008 0.000 0.274 301 S C 0.799 175.411 174.600 0.020 0.000 1.150 301 S CA -0.791 57.271 58.200 -0.229 0.000 0.944 301 S CB 0.781 63.912 63.200 -0.115 0.000 1.071 301 S HN 0.712 nan 8.310 nan 0.000 0.479 302 C N 3.898 123.286 119.300 0.147 0.000 2.435 302 C HA 0.072 4.537 4.460 0.008 0.000 0.279 302 C C 2.017 177.068 174.990 0.103 0.000 1.321 302 C CA 0.629 59.746 59.018 0.166 0.000 1.752 302 C CB -1.835 25.957 27.740 0.087 0.000 1.959 302 C HN 0.860 nan 8.230 nan 0.000 0.500 303 I N 0.474 121.108 120.570 0.107 0.000 3.749 303 I HA 0.416 4.591 4.170 0.008 0.000 0.314 303 I C 0.963 177.255 176.117 0.291 0.000 1.278 303 I CA -0.062 61.343 61.300 0.174 0.000 1.158 303 I CB -0.828 37.309 38.000 0.229 0.000 1.018 303 I HN 0.253 nan 8.210 nan 0.000 0.435 304 A N 1.862 124.795 122.820 0.188 0.000 2.440 304 A HA 0.641 4.965 4.320 0.008 0.000 0.251 304 A C 0.698 178.383 177.584 0.168 0.000 1.089 304 A CA 0.074 52.209 52.037 0.163 0.000 0.779 304 A CB 0.217 19.220 19.000 0.005 0.000 1.022 304 A HN 0.620 nan 8.150 nan 0.000 0.492 305 A N 2.052 124.928 122.820 0.094 0.000 2.450 305 A HA 0.498 4.823 4.320 0.008 0.000 0.255 305 A C 1.101 178.619 177.584 -0.110 0.000 1.096 305 A CA 0.305 52.305 52.037 -0.062 0.000 0.778 305 A CB -0.050 18.722 19.000 -0.380 0.000 1.031 305 A HN 1.783 nan 8.150 nan 0.000 0.494 306 S N 0.972 116.621 115.700 -0.085 0.000 2.684 306 S HA 0.239 4.714 4.470 0.008 0.000 0.268 306 S C 0.208 174.730 174.600 -0.130 0.000 1.075 306 S CA -0.222 57.912 58.200 -0.109 0.000 1.184 306 S CB 0.223 63.377 63.200 -0.076 0.000 1.129 306 S HN 0.586 nan 8.310 nan 0.000 0.630 307 K N 2.050 122.362 120.400 -0.146 0.000 2.507 307 K HA 0.413 4.738 4.320 0.008 0.000 0.253 307 K C -1.606 174.806 176.600 -0.314 0.000 0.969 307 K CA -0.464 55.647 56.287 -0.293 0.000 0.908 307 K CB 1.642 33.965 32.500 -0.295 0.000 1.127 307 K HN 0.162 nan 8.250 nan 0.000 0.437 308 L N 4.887 125.917 121.223 -0.322 0.000 2.287 308 L HA 0.349 4.694 4.340 0.008 0.000 0.280 308 L C -0.682 176.034 176.870 -0.256 0.000 1.055 308 L CA -0.441 54.263 54.840 -0.227 0.000 0.863 308 L CB -0.280 41.688 42.059 -0.152 0.000 1.245 308 L HN 0.469 nan 8.230 nan 0.000 0.432 309 F N 3.091 123.018 119.950 -0.038 0.000 2.438 309 F HA 0.265 4.797 4.527 0.008 0.000 0.360 309 F C 0.589 176.470 175.800 0.135 0.000 1.118 309 F CA -0.300 57.733 58.000 0.056 0.000 1.164 309 F CB 0.901 39.849 39.000 -0.087 0.000 1.131 309 F HN 0.034 nan 8.300 nan 0.000 0.527 310 V N 3.429 123.504 119.914 0.268 0.000 2.495 310 V HA 0.217 4.342 4.120 0.008 0.000 0.298 310 V C 0.093 176.050 176.094 -0.229 0.000 1.031 310 V CA -1.238 61.050 62.300 -0.022 0.000 0.871 310 V CB 1.642 33.279 31.823 -0.309 0.000 0.988 310 V HN 0.652 nan 8.190 nan 0.000 0.432 311 E N 2.745 122.600 120.200 -0.574 0.000 2.413 311 E HA -0.009 4.346 4.350 0.008 0.000 0.263 311 E C 1.011 177.384 176.600 -0.378 0.000 1.015 311 E CA -0.017 55.806 56.400 -0.962 0.000 0.916 311 E CB 0.683 30.025 29.700 -0.597 0.000 0.947 311 E HN 0.772 nan 8.360 nan 0.000 0.440 312 E N 3.737 123.718 120.200 -0.366 0.000 2.110 312 E HA -0.235 4.120 4.350 0.008 0.000 0.193 312 E C 1.472 178.045 176.600 -0.045 0.000 0.988 312 E CA 1.435 57.726 56.400 -0.181 0.000 0.804 312 E CB -0.068 29.513 29.700 -0.199 0.000 0.745 312 E HN 0.610 nan 8.360 nan 0.000 0.458 313 A N 1.310 124.101 122.820 -0.049 0.000 2.070 313 A HA -0.098 4.227 4.320 0.008 0.000 0.220 313 A C 2.173 179.785 177.584 0.047 0.000 1.159 313 A CA 1.340 53.381 52.037 0.007 0.000 0.656 313 A CB -0.616 18.388 19.000 0.008 0.000 0.800 313 A HN 0.475 nan 8.150 nan 0.000 0.453 314 I N -5.300 115.304 120.570 0.056 0.000 3.976 314 I HA 0.267 4.442 4.170 0.008 0.000 0.337 314 I C 1.778 177.980 176.117 0.142 0.000 1.359 314 I CA -0.156 61.202 61.300 0.098 0.000 1.098 314 I CB -0.175 37.890 38.000 0.108 0.000 1.027 314 I HN 0.181 nan 8.210 nan 0.000 0.394 315 Y N 2.434 122.733 120.300 -0.001 0.000 2.163 315 Y HA -0.216 4.339 4.550 0.008 0.000 0.288 315 Y C 2.002 177.951 175.900 0.081 0.000 1.136 315 Y CA 1.937 60.042 58.100 0.008 0.000 1.147 315 Y CB 0.006 38.438 38.460 -0.047 0.000 0.987 315 Y HN 0.164 nan 8.280 nan 0.000 0.509 316 D N 0.196 120.714 120.400 0.197 0.000 2.097 316 D HA -0.196 4.449 4.640 0.008 0.000 0.195 316 D C 2.062 178.379 176.300 0.028 0.000 0.989 316 D CA 1.606 55.667 54.000 0.102 0.000 0.827 316 D CB -0.420 40.457 40.800 0.129 0.000 0.966 316 D HN 0.526 nan 8.370 nan 0.000 0.456 317 E N -0.689 119.546 120.200 0.058 0.000 2.118 317 E HA -0.196 4.159 4.350 0.008 0.000 0.195 317 E C 1.947 178.562 176.600 0.025 0.000 0.992 317 E CA 0.593 57.016 56.400 0.038 0.000 0.804 317 E CB -0.153 29.579 29.700 0.052 0.000 0.741 317 E HN 0.216 nan 8.360 nan 0.000 0.458 318 F N 0.291 120.180 119.950 -0.102 0.000 2.186 318 F HA -0.149 4.383 4.527 0.008 0.000 0.299 318 F C 2.049 177.752 175.800 -0.163 0.000 1.090 318 F CA 0.846 58.771 58.000 -0.124 0.000 1.307 318 F CB -0.080 38.837 39.000 -0.138 0.000 1.019 318 F HN -0.148 nan 8.300 nan 0.000 0.489 319 V N 0.110 120.021 119.914 -0.005 0.000 2.427 319 V HA -0.292 3.832 4.120 0.008 0.000 0.248 319 V C 2.222 178.271 176.094 -0.075 0.000 1.051 319 V CA 2.089 64.340 62.300 -0.083 0.000 1.048 319 V CB -0.614 31.086 31.823 -0.205 0.000 0.666 319 V HN 0.364 nan 8.190 nan 0.000 0.456 320 Q N -0.403 119.357 119.800 -0.066 0.000 2.016 320 Q HA -0.193 4.152 4.340 0.008 0.000 0.200 320 Q C 2.467 178.416 176.000 -0.084 0.000 0.978 320 Q CA 1.640 57.409 55.803 -0.056 0.000 0.833 320 Q CB -0.204 28.512 28.738 -0.035 0.000 0.895 320 Q HN 0.518 nan 8.270 nan 0.000 0.427 321 R N -0.169 120.255 120.500 -0.127 0.000 2.152 321 R HA -0.050 4.295 4.340 0.008 0.000 0.232 321 R C 2.352 178.537 176.300 -0.191 0.000 1.117 321 R CA 1.294 57.293 56.100 -0.168 0.000 0.981 321 R CB -0.002 30.165 30.300 -0.221 0.000 0.870 321 R HN 0.068 nan 8.270 nan 0.000 0.451 322 S N -0.303 115.265 115.700 -0.219 0.000 2.414 322 S HA -0.036 4.438 4.470 0.008 0.000 0.227 322 S C 1.916 176.510 174.600 -0.009 0.000 1.022 322 S CA 0.743 58.863 58.200 -0.134 0.000 0.958 322 S CB 0.154 63.273 63.200 -0.135 0.000 0.797 322 S HN 0.061 nan 8.310 nan 0.000 0.493 323 V N 1.537 121.430 119.914 -0.034 0.000 2.453 323 V HA -0.087 4.037 4.120 0.008 0.000 0.247 323 V C 2.485 178.567 176.094 -0.021 0.000 1.048 323 V CA 1.633 63.919 62.300 -0.022 0.000 1.049 323 V CB -0.505 31.298 31.823 -0.032 0.000 0.672 323 V HN 0.347 nan 8.190 nan 0.000 0.457 324 E N 0.719 120.895 120.200 -0.039 0.000 2.077 324 E HA -0.233 4.122 4.350 0.008 0.000 0.193 324 E C 2.263 178.834 176.600 -0.048 0.000 0.989 324 E CA 1.309 57.682 56.400 -0.045 0.000 0.800 324 E CB -0.257 29.406 29.700 -0.063 0.000 0.746 324 E HN 0.374 nan 8.360 nan 0.000 0.452 325 R N 0.105 120.573 120.500 -0.055 0.000 2.120 325 R HA 0.052 4.397 4.340 0.008 0.000 0.234 325 R C 1.880 178.202 176.300 0.036 0.000 1.123 325 R CA 1.484 57.525 56.100 -0.098 0.000 0.975 325 R CB -0.695 29.506 30.300 -0.164 0.000 0.866 325 R HN 0.190 nan 8.270 nan 0.000 0.446 326 A N 0.972 123.872 122.820 0.133 0.000 2.168 326 A HA -0.092 4.233 4.320 0.008 0.000 0.215 326 A C 1.448 179.108 177.584 0.127 0.000 1.152 326 A CA 1.289 53.402 52.037 0.126 0.000 0.716 326 A CB -0.381 18.580 19.000 -0.065 0.000 0.794 326 A HN 0.538 nan 8.150 nan 0.000 0.465 327 K N -0.359 120.087 120.400 0.076 0.000 2.404 327 K HA 0.136 4.461 4.320 0.008 0.000 0.194 327 K C 0.035 176.684 176.600 0.081 0.000 1.023 327 K CA 0.035 56.371 56.287 0.083 0.000 1.094 327 K CB 0.150 32.669 32.500 0.033 0.000 0.841 327 K HN 0.133 nan 8.250 nan 0.000 0.523 328 K N 1.602 122.003 120.400 0.002 0.000 2.751 328 K HA 0.132 4.457 4.320 0.008 0.000 0.252 328 K C -1.226 175.175 176.600 -0.331 0.000 1.277 328 K CA 0.072 56.270 56.287 -0.149 0.000 1.226 328 K CB -0.248 32.104 32.500 -0.247 0.000 1.658 328 K HN 0.125 nan 8.250 nan 0.000 0.303 329 Y N -1.207 119.130 120.300 0.061 0.000 2.638 329 Y HA 0.419 4.973 4.550 0.008 0.000 0.339 329 Y C -0.297 175.675 175.900 0.119 0.000 1.084 329 Y CA -1.118 57.059 58.100 0.129 0.000 1.068 329 Y CB 2.316 40.893 38.460 0.194 0.000 1.294 329 Y HN -0.220 nan 8.280 nan 0.000 0.480 330 V N 3.042 123.149 119.914 0.323 0.000 2.663 330 V HA 0.178 4.303 4.120 0.008 0.000 0.286 330 V C -0.788 175.357 176.094 0.084 0.000 1.085 330 V CA -0.980 61.366 62.300 0.076 0.000 0.916 330 V CB 0.722 32.535 31.823 -0.016 0.000 1.039 330 V HN 0.604 nan 8.190 nan 0.000 0.453 331 F N 3.385 123.186 119.950 -0.248 0.000 2.373 331 F HA 0.984 5.516 4.527 0.008 0.000 0.302 331 F C 0.709 176.390 175.800 -0.198 0.000 1.247 331 F CA 0.488 58.391 58.000 -0.160 0.000 1.169 331 F CB 0.889 39.584 39.000 -0.508 0.000 1.309 331 F HN 0.937 nan 8.300 nan 0.000 0.537 332 G N 0.440 109.163 108.800 -0.128 0.000 2.346 332 G HA2 -0.033 3.932 3.960 0.008 0.000 0.294 332 G HA3 -0.033 3.932 3.960 0.008 0.000 0.294 332 G C -1.667 173.367 174.900 0.224 0.000 1.294 332 G CA -0.931 44.030 45.100 -0.233 0.000 0.962 332 G HN 0.942 nan 8.290 nan 0.000 0.508 333 N N 1.737 120.515 118.700 0.129 0.000 2.414 333 N HA 0.136 4.881 4.740 0.008 0.000 0.268 333 N C -0.796 174.808 175.510 0.158 0.000 1.286 333 N CA -0.544 52.610 53.050 0.175 0.000 0.896 333 N CB 1.398 39.933 38.487 0.082 0.000 1.093 333 N HN 0.201 nan 8.380 nan 0.000 0.480 334 P HA -0.105 nan 4.420 nan 0.000 0.226 334 P C 1.161 178.558 177.300 0.161 0.000 1.146 334 P CA 0.885 64.101 63.100 0.194 0.000 0.773 334 P CB 0.305 32.127 31.700 0.204 0.000 0.772 335 L N -1.293 119.984 121.223 0.090 0.000 2.554 335 L HA 0.060 4.405 4.340 0.008 0.000 0.226 335 L C 0.730 177.578 176.870 -0.037 0.000 1.137 335 L CA 0.397 55.231 54.840 -0.009 0.000 0.863 335 L CB -0.856 41.166 42.059 -0.063 0.000 0.985 335 L HN -0.125 nan 8.230 nan 0.000 0.451 336 T N 1.843 116.401 114.554 0.005 0.000 2.814 336 T HA 0.195 4.550 4.350 0.008 0.000 0.297 336 T C -2.222 172.475 174.700 -0.004 0.000 0.956 336 T CA -1.026 61.061 62.100 -0.021 0.000 1.123 336 T CB 0.859 69.705 68.868 -0.036 0.000 0.902 336 T HN -0.108 nan 8.240 nan 0.000 0.528 337 P HA 0.213 nan 4.420 nan 0.000 0.261 337 P C 1.095 178.386 177.300 -0.015 0.000 1.183 337 P CA 0.845 63.939 63.100 -0.009 0.000 0.761 337 P CB 0.303 31.985 31.700 -0.029 0.000 0.785 338 G N 1.573 110.374 108.800 0.002 0.000 2.345 338 G HA2 -0.234 3.731 3.960 0.008 0.000 0.218 338 G HA3 -0.234 3.731 3.960 0.008 0.000 0.218 338 G C 0.112 175.017 174.900 0.009 0.000 1.058 338 G CA -0.182 44.911 45.100 -0.011 0.000 0.632 338 G HN 0.546 nan 8.290 nan 0.000 0.508 339 V N 3.027 122.955 119.914 0.023 0.000 2.599 339 V HA 0.326 4.451 4.120 0.008 0.000 0.300 339 V C 1.189 177.369 176.094 0.142 0.000 1.034 339 V CA 1.236 63.580 62.300 0.072 0.000 1.115 339 V CB 1.012 32.882 31.823 0.079 0.000 0.934 339 V HN 0.776 nan 8.190 nan 0.000 0.485 340 N N 2.507 121.337 118.700 0.217 0.000 2.184 340 N HA 0.150 4.895 4.740 0.008 0.000 0.234 340 N C -0.112 175.681 175.510 0.472 0.000 1.282 340 N CA -0.521 52.695 53.050 0.276 0.000 0.877 340 N CB 0.471 39.062 38.487 0.173 0.000 1.184 340 N HN 0.772 nan 8.380 nan 0.000 0.510 341 H N 0.079 119.383 119.070 0.390 0.000 3.013 341 H HA 0.483 5.044 4.556 0.008 0.000 0.326 341 H C -0.092 175.513 175.328 0.460 0.000 0.973 341 H CA -0.536 55.765 56.048 0.421 0.000 1.369 341 H CB 1.504 31.565 29.762 0.498 0.000 1.598 341 H HN 0.253 nan 8.280 nan 0.000 0.518 342 G N 3.893 112.858 108.800 0.274 0.000 2.532 342 G HA2 0.404 4.369 3.960 0.008 0.000 0.291 342 G HA3 0.404 4.369 3.960 0.008 0.000 0.291 342 G C -2.561 172.463 174.900 0.208 0.000 1.349 342 G CA -1.486 43.807 45.100 0.321 0.000 1.038 342 G HN 0.489 nan 8.290 nan 0.000 0.518 343 P HA 0.291 nan 4.420 nan 0.000 0.287 343 P C -1.031 176.187 177.300 -0.137 0.000 1.296 343 P CA -0.499 62.253 63.100 -0.579 0.000 0.811 343 P CB 1.214 32.295 31.700 -1.032 0.000 1.211 344 Q N -0.208 119.569 119.800 -0.040 0.000 2.205 344 Q HA 0.230 4.575 4.340 0.008 0.000 0.249 344 Q C 1.015 176.989 176.000 -0.043 0.000 0.948 344 Q CA -0.821 55.001 55.803 0.032 0.000 0.895 344 Q CB 0.983 29.782 28.738 0.102 0.000 1.249 344 Q HN 0.339 nan 8.270 nan 0.000 0.458 345 I N 1.272 121.730 120.570 -0.187 0.000 2.208 345 I HA -0.291 3.884 4.170 0.008 0.000 0.245 345 I C 0.219 176.070 176.117 -0.442 0.000 1.097 345 I CA 1.704 62.772 61.300 -0.388 0.000 1.363 345 I CB 0.063 37.405 38.000 -1.096 0.000 1.051 345 I HN 0.862 nan 8.210 nan 0.000 0.413 346 N N -2.563 115.751 118.700 -0.643 0.000 3.308 346 N HA 0.132 4.877 4.740 0.008 0.000 0.276 346 N C 0.180 174.996 175.510 -1.156 0.000 1.533 346 N CA -0.620 51.802 53.050 -1.046 0.000 0.878 346 N CB 0.454 38.590 38.487 -0.586 0.000 1.566 346 N HN -0.159 nan 8.380 nan 0.000 0.546 347 K N -0.765 119.004 120.400 -1.052 0.000 2.057 347 K HA 0.110 4.435 4.320 0.008 0.000 0.206 347 K C 1.719 178.229 176.600 -0.150 0.000 1.050 347 K CA 1.480 57.515 56.287 -0.419 0.000 0.935 347 K CB -0.557 31.874 32.500 -0.115 0.000 0.715 347 K HN 0.569 nan 8.250 nan 0.000 0.439 348 A N 0.818 123.537 122.820 -0.168 0.000 1.978 348 A HA -0.203 4.122 4.320 0.008 0.000 0.220 348 A C 1.979 179.543 177.584 -0.034 0.000 1.170 348 A CA 1.407 53.400 52.037 -0.075 0.000 0.636 348 A CB -0.336 18.619 19.000 -0.075 0.000 0.810 348 A HN 0.332 nan 8.150 nan 0.000 0.448 349 Q N -1.784 117.977 119.800 -0.065 0.000 2.250 349 Q HA -0.071 4.274 4.340 0.008 0.000 0.200 349 Q C 1.855 177.886 176.000 0.053 0.000 0.941 349 Q CA 1.464 57.277 55.803 0.017 0.000 0.872 349 Q CB -0.308 28.436 28.738 0.011 0.000 0.965 349 Q HN 0.974 nan 8.270 nan 0.000 0.480 350 H N 1.118 120.151 119.070 -0.062 0.000 2.389 350 H HA -0.041 4.520 4.556 0.008 0.000 0.299 350 H C 1.518 176.867 175.328 0.034 0.000 1.081 350 H CA 1.727 57.782 56.048 0.012 0.000 1.345 350 H CB 0.376 30.169 29.762 0.051 0.000 1.393 350 H HN 0.112 nan 8.280 nan 0.000 0.520 351 N N 0.307 119.069 118.700 0.104 0.000 2.188 351 N HA -0.122 4.623 4.740 0.008 0.000 0.184 351 N C 1.738 177.254 175.510 0.009 0.000 1.018 351 N CA 1.123 54.208 53.050 0.058 0.000 0.858 351 N CB -0.199 38.329 38.487 0.069 0.000 0.989 351 N HN 0.405 nan 8.380 nan 0.000 0.426 352 K N 0.503 120.915 120.400 0.019 0.000 2.148 352 K HA 0.064 4.389 4.320 0.008 0.000 0.204 352 K C 1.710 178.322 176.600 0.020 0.000 1.050 352 K CA 0.757 57.060 56.287 0.027 0.000 0.942 352 K CB 0.005 32.535 32.500 0.050 0.000 0.724 352 K HN 0.101 nan 8.250 nan 0.000 0.446 353 I N 0.447 121.017 120.570 -0.001 0.000 2.406 353 I HA -0.199 3.976 4.170 0.008 0.000 0.249 353 I C 2.102 178.196 176.117 -0.039 0.000 1.122 353 I CA 0.508 61.804 61.300 -0.007 0.000 1.431 353 I CB -0.064 37.926 38.000 -0.016 0.000 1.087 353 I HN 0.183 nan 8.210 nan 0.000 0.424 354 M N -0.014 119.526 119.600 -0.099 0.000 2.229 354 M HA -0.160 4.325 4.480 0.008 0.000 0.264 354 M C 2.180 178.470 176.300 -0.017 0.000 1.063 354 M CA 1.444 56.695 55.300 -0.081 0.000 1.114 354 M CB -1.088 31.438 32.600 -0.124 0.000 1.387 354 M HN 0.249 nan 8.290 nan 0.000 0.420 355 E N 0.445 120.641 120.200 -0.007 0.000 2.208 355 E HA -0.082 4.273 4.350 0.008 0.000 0.193 355 E C 1.994 178.601 176.600 0.011 0.000 0.988 355 E CA 0.693 57.097 56.400 0.008 0.000 0.828 355 E CB 0.118 29.825 29.700 0.011 0.000 0.763 355 E HN 0.474 nan 8.360 nan 0.000 0.478 356 L N 0.094 121.327 121.223 0.016 0.000 2.162 356 L HA -0.007 4.338 4.340 0.008 0.000 0.205 356 L C 2.496 179.384 176.870 0.030 0.000 1.086 356 L CA 0.318 55.168 54.840 0.017 0.000 0.778 356 L CB -0.130 41.945 42.059 0.026 0.000 0.928 356 L HN 0.078 nan 8.230 nan 0.000 0.446 357 I N -0.303 120.309 120.570 0.069 0.000 2.286 357 I HA -0.249 3.926 4.170 0.008 0.000 0.248 357 I C 2.476 178.682 176.117 0.149 0.000 1.115 357 I CA 1.073 62.473 61.300 0.166 0.000 1.392 357 I CB -0.120 37.948 38.000 0.114 0.000 1.065 357 I HN 0.265 nan 8.210 nan 0.000 0.418 358 E N 0.397 120.638 120.200 0.068 0.000 2.107 358 E HA -0.139 4.216 4.350 0.008 0.000 0.191 358 E C 2.362 178.969 176.600 0.011 0.000 0.982 358 E CA 1.469 57.898 56.400 0.048 0.000 0.809 358 E CB -0.320 29.398 29.700 0.029 0.000 0.756 358 E HN 0.530 nan 8.360 nan 0.000 0.459 359 S N 0.277 115.968 115.700 -0.014 0.000 2.383 359 S HA -0.133 4.341 4.470 0.008 0.000 0.229 359 S C 2.224 176.753 174.600 -0.118 0.000 1.030 359 S CA 1.386 59.556 58.200 -0.050 0.000 1.002 359 S CB -0.879 62.294 63.200 -0.046 0.000 0.829 359 S HN 0.266 nan 8.310 nan 0.000 0.467 360 G N 2.011 110.690 108.800 -0.202 0.000 2.421 360 G HA2 -0.174 3.791 3.960 0.008 0.000 0.216 360 G HA3 -0.174 3.791 3.960 0.008 0.000 0.216 360 G C 1.528 176.242 174.900 -0.310 0.000 1.171 360 G CA 0.919 45.706 45.100 -0.523 0.000 0.775 360 G HN 0.595 nan 8.290 nan 0.000 0.543 361 K N 0.162 120.543 120.400 -0.033 0.000 2.032 361 K HA -0.057 4.268 4.320 0.008 0.000 0.209 361 K C 2.447 179.048 176.600 0.002 0.000 1.048 361 K CA 1.222 57.547 56.287 0.064 0.000 0.927 361 K CB -0.139 32.422 32.500 0.103 0.000 0.712 361 K HN 0.163 nan 8.250 nan 0.000 0.441 362 K N 1.294 121.683 120.400 -0.018 0.000 2.217 362 K HA -0.125 4.200 4.320 0.008 0.000 0.202 362 K C 1.179 177.759 176.600 -0.032 0.000 1.051 362 K CA 1.219 57.496 56.287 -0.017 0.000 0.952 362 K CB 0.253 32.744 32.500 -0.014 0.000 0.736 362 K HN 0.194 nan 8.250 nan 0.000 0.453 363 E N -1.282 118.880 120.200 -0.063 0.000 2.474 363 E HA 0.050 4.404 4.350 0.008 0.000 0.195 363 E C 0.526 177.089 176.600 -0.061 0.000 1.039 363 E CA 0.380 56.742 56.400 -0.063 0.000 0.881 363 E CB 0.729 30.380 29.700 -0.083 0.000 0.970 363 E HN 0.560 nan 8.360 nan 0.000 0.486 364 G N 1.182 109.948 108.800 -0.057 0.000 2.211 364 G HA2 -0.233 3.732 3.960 0.008 0.000 0.201 364 G HA3 -0.233 3.732 3.960 0.008 0.000 0.201 364 G C 0.466 175.348 174.900 -0.029 0.000 0.997 364 G CA -0.170 44.911 45.100 -0.031 0.000 0.652 364 G HN 0.410 nan 8.290 nan 0.000 0.500 365 A N 0.576 123.343 122.820 -0.088 0.000 2.483 365 A HA 0.541 4.866 4.320 0.008 0.000 0.238 365 A C 0.688 178.322 177.584 0.084 0.000 1.070 365 A CA 1.141 53.139 52.037 -0.064 0.000 0.770 365 A CB 0.142 18.948 19.000 -0.324 0.000 1.008 365 A HN 1.315 nan 8.150 nan 0.000 0.497 366 K N 1.920 122.427 120.400 0.178 0.000 2.213 366 K HA 0.582 4.907 4.320 0.008 0.000 0.270 366 K C -0.915 175.864 176.600 0.298 0.000 1.002 366 K CA -0.658 55.749 56.287 0.200 0.000 0.868 366 K CB 1.228 33.801 32.500 0.122 0.000 1.093 366 K HN 0.413 nan 8.250 nan 0.000 0.454 367 L N 3.889 125.248 121.223 0.226 0.000 2.361 367 L HA 0.098 4.443 4.340 0.008 0.000 0.278 367 L C 0.685 177.530 176.870 -0.041 0.000 1.113 367 L CA 0.546 55.392 54.840 0.010 0.000 0.849 367 L CB 0.607 42.654 42.059 -0.019 0.000 1.155 367 L HN 0.807 nan 8.230 nan 0.000 0.452 368 E N 3.888 124.028 120.200 -0.100 0.000 2.127 368 E HA 0.097 4.451 4.350 0.008 0.000 0.191 368 E C 0.224 176.766 176.600 -0.097 0.000 0.964 368 E CA 0.794 57.155 56.400 -0.065 0.000 0.832 368 E CB 0.306 29.980 29.700 -0.043 0.000 0.790 368 E HN 0.754 nan 8.360 nan 0.000 0.465 369 C N -2.208 116.995 119.300 -0.162 0.000 3.288 369 C HA 0.826 5.291 4.460 0.008 0.000 0.318 369 C C 1.056 175.901 174.990 -0.242 0.000 1.356 369 C CA -0.240 58.680 59.018 -0.164 0.000 1.359 369 C CB 1.156 28.819 27.740 -0.128 0.000 1.688 369 C HN 0.592 nan 8.230 nan 0.000 0.467 370 G N 0.651 109.308 108.800 -0.238 0.000 2.547 370 G HA2 0.333 4.298 3.960 0.008 0.000 0.271 370 G HA3 0.333 4.298 3.960 0.008 0.000 0.271 370 G C 1.111 175.851 174.900 -0.266 0.000 1.209 370 G CA 2.005 46.922 45.100 -0.306 0.000 0.959 370 G HN 3.255 nan 8.290 nan 0.000 0.563 371 G N -1.938 106.698 108.800 -0.274 0.000 2.163 371 G HA2 0.468 4.433 3.960 0.008 0.000 0.213 371 G HA3 0.468 4.433 3.960 0.008 0.000 0.213 371 G C 1.339 176.161 174.900 -0.130 0.000 0.991 371 G CA 0.916 45.900 45.100 -0.193 0.000 0.653 371 G HN 2.582 nan 8.290 nan 0.000 0.518 372 G N -0.735 107.961 108.800 -0.175 0.000 2.866 372 G HA2 0.861 4.826 3.960 0.008 0.000 0.289 372 G HA3 0.861 4.826 3.960 0.008 0.000 0.289 372 G C -3.069 171.756 174.900 -0.126 0.000 1.396 372 G CA -0.492 44.537 45.100 -0.118 0.000 0.848 372 G HN 0.241 nan 8.290 nan 0.000 0.515 373 P HA 0.368 nan 4.420 nan 0.000 0.276 373 P C -1.378 175.989 177.300 0.113 0.000 1.261 373 P CA -0.390 62.776 63.100 0.110 0.000 0.800 373 P CB 1.530 33.350 31.700 0.201 0.000 1.066 374 W N -0.183 121.084 121.300 -0.055 0.000 2.915 374 W HA 0.500 5.165 4.660 0.008 0.000 0.337 374 W C 0.429 176.698 176.519 -0.416 0.000 1.102 374 W CA 0.510 57.642 57.345 -0.357 0.000 1.224 374 W CB 1.456 30.542 29.460 -0.622 0.000 1.416 374 W HN 0.897 nan 8.180 nan 0.000 0.503 375 G N 2.638 111.219 108.800 -0.365 0.000 2.749 375 G HA2 -0.396 3.569 3.960 0.008 0.000 0.242 375 G HA3 -0.396 3.569 3.960 0.008 0.000 0.242 375 G C 0.451 175.335 174.900 -0.027 0.000 1.364 375 G CA 0.653 45.626 45.100 -0.211 0.000 0.888 375 G HN 0.682 nan 8.290 nan 0.000 0.566 376 N N -0.856 117.848 118.700 0.007 0.000 2.508 376 N HA 0.136 4.881 4.740 0.008 0.000 0.186 376 N C 0.919 176.432 175.510 0.005 0.000 1.034 376 N CA 1.173 54.230 53.050 0.011 0.000 0.885 376 N CB 0.191 38.684 38.487 0.010 0.000 1.135 376 N HN 0.587 nan 8.380 nan 0.000 0.435 377 K N -0.369 120.050 120.400 0.032 0.000 2.208 377 K HA 0.536 4.861 4.320 0.008 0.000 0.247 377 K C -0.620 176.027 176.600 0.078 0.000 0.953 377 K CA -0.130 56.162 56.287 0.007 0.000 0.837 377 K CB 1.597 34.114 32.500 0.028 0.000 1.131 377 K HN 0.273 nan 8.250 nan 0.000 0.431 378 G N 1.082 109.779 108.800 -0.172 0.000 2.819 378 G HA2 -0.260 3.705 3.960 0.008 0.000 0.682 378 G HA3 -0.260 3.705 3.960 0.008 0.000 0.682 378 G C -1.154 173.518 174.900 -0.380 0.000 1.481 378 G CA -0.532 44.371 45.100 -0.328 0.000 0.904 378 G HN 0.527 nan 8.290 nan 0.000 0.563 379 Y N -0.022 120.171 120.300 -0.179 0.000 2.888 379 Y HA 0.574 5.129 4.550 0.008 0.000 0.341 379 Y C 0.668 176.534 175.900 -0.057 0.000 1.241 379 Y CA -0.820 57.166 58.100 -0.191 0.000 1.440 379 Y CB -0.033 38.325 38.460 -0.170 0.000 1.517 379 Y HN 0.393 nan 8.280 nan 0.000 0.518 380 F N 2.016 122.108 119.950 0.237 0.000 2.397 380 F HA 0.629 5.161 4.527 0.008 0.000 0.331 380 F C 0.230 176.219 175.800 0.316 0.000 1.090 380 F CA -0.980 57.201 58.000 0.302 0.000 1.065 380 F CB 1.054 40.175 39.000 0.201 0.000 1.184 380 F HN 0.061 nan 8.300 nan 0.000 0.499 381 I N 1.479 122.305 120.570 0.427 0.000 2.686 381 I HA 0.246 4.421 4.170 0.008 0.000 0.295 381 I C -0.868 175.176 176.117 -0.121 0.000 1.114 381 I CA -1.037 60.339 61.300 0.127 0.000 1.038 381 I CB 2.335 40.372 38.000 0.062 0.000 1.238 381 I HN 0.490 nan 8.210 nan 0.000 0.420 382 Q N 5.177 124.654 119.800 -0.538 0.000 2.314 382 Q HA 0.243 4.588 4.340 0.008 0.000 0.258 382 Q C -2.312 173.361 176.000 -0.545 0.000 0.954 382 Q CA -1.665 53.508 55.803 -1.050 0.000 0.890 382 Q CB 0.361 28.452 28.738 -1.078 0.000 1.210 382 Q HN 0.217 nan 8.270 nan 0.000 0.410 383 P HA -0.086 nan 4.420 nan 0.000 0.253 383 P C -1.073 176.115 177.300 -0.187 0.000 1.170 383 P CA 0.677 63.622 63.100 -0.259 0.000 0.806 383 P CB 0.174 31.507 31.700 -0.612 0.000 0.775 384 T N 3.133 117.661 114.554 -0.044 0.000 2.829 384 T HA 0.442 4.797 4.350 0.008 0.000 0.282 384 T C 0.025 174.649 174.700 -0.126 0.000 0.990 384 T CA -0.441 61.545 62.100 -0.191 0.000 1.028 384 T CB 1.019 69.721 68.868 -0.277 0.000 0.951 384 T HN -0.058 nan 8.240 nan 0.000 0.460 385 V N 3.667 123.438 119.914 -0.238 0.000 2.604 385 V HA 0.582 4.707 4.120 0.008 0.000 0.305 385 V C -1.115 174.796 176.094 -0.305 0.000 1.043 385 V CA -0.871 61.339 62.300 -0.150 0.000 0.888 385 V CB 1.542 33.346 31.823 -0.032 0.000 0.995 385 V HN 0.767 nan 8.190 nan 0.000 0.429 386 F N 1.756 121.703 119.950 -0.004 0.000 2.482 386 F HA 0.621 5.153 4.527 0.008 0.000 0.331 386 F C 0.721 176.528 175.800 0.012 0.000 1.115 386 F CA -0.132 57.867 58.000 -0.002 0.000 0.955 386 F CB 2.249 41.241 39.000 -0.014 0.000 1.136 386 F HN 0.427 nan 8.300 nan 0.000 0.452 387 S N 1.551 117.394 115.700 0.238 0.000 2.713 387 S HA 0.265 4.740 4.470 0.008 0.000 0.277 387 S C 0.076 174.796 174.600 0.201 0.000 1.168 387 S CA -0.666 57.653 58.200 0.198 0.000 0.994 387 S CB 0.558 63.860 63.200 0.169 0.000 1.054 387 S HN 0.726 nan 8.310 nan 0.000 0.555 388 N N -0.449 118.391 118.700 0.234 0.000 2.693 388 N HA -0.136 4.609 4.740 0.008 0.000 0.249 388 N C -0.642 174.905 175.510 0.062 0.000 1.119 388 N CA 0.393 53.522 53.050 0.133 0.000 0.717 388 N CB -1.860 36.685 38.487 0.096 0.000 1.071 388 N HN 0.267 nan 8.380 nan 0.000 0.555 389 V N 0.475 120.425 119.914 0.060 0.000 2.614 389 V HA 0.405 4.530 4.120 0.008 0.000 0.291 389 V C 1.196 177.284 176.094 -0.011 0.000 1.049 389 V CA 0.215 62.508 62.300 -0.010 0.000 1.038 389 V CB 1.537 33.340 31.823 -0.033 0.000 0.980 389 V HN 0.453 nan 8.190 nan 0.000 0.481 390 T N -0.485 114.056 114.554 -0.023 0.000 2.930 390 T HA 0.352 4.707 4.350 0.008 0.000 0.290 390 T C 0.459 175.163 174.700 0.006 0.000 1.052 390 T CA -0.794 61.307 62.100 0.003 0.000 1.017 390 T CB 1.774 70.642 68.868 -0.000 0.000 1.137 390 T HN 0.508 nan 8.240 nan 0.000 0.511 391 D N 0.934 121.359 120.400 0.041 0.000 2.263 391 D HA -0.091 4.554 4.640 0.008 0.000 0.208 391 D C 1.427 177.743 176.300 0.027 0.000 0.971 391 D CA 1.428 55.460 54.000 0.054 0.000 0.867 391 D CB -0.121 40.727 40.800 0.079 0.000 0.929 391 D HN 0.830 nan 8.370 nan 0.000 0.492 392 D N -0.385 120.021 120.400 0.011 0.000 2.323 392 D HA -0.084 4.561 4.640 0.008 0.000 0.209 392 D C 0.966 177.260 176.300 -0.009 0.000 0.973 392 D CA 0.110 54.112 54.000 0.004 0.000 0.874 392 D CB -0.396 40.404 40.800 -0.000 0.000 0.930 392 D HN 0.144 nan 8.370 nan 0.000 0.521 393 M N 0.462 120.046 119.600 -0.026 0.000 2.243 393 M HA 0.232 4.717 4.480 0.008 0.000 0.341 393 M C 1.354 177.630 176.300 -0.040 0.000 1.130 393 M CA -0.238 55.031 55.300 -0.051 0.000 1.162 393 M CB 1.224 33.768 32.600 -0.094 0.000 1.497 393 M HN -0.221 nan 8.290 nan 0.000 0.456 394 R N 1.420 121.894 120.500 -0.042 0.000 2.127 394 R HA -0.164 4.181 4.340 0.008 0.000 0.238 394 R C 1.816 178.100 176.300 -0.027 0.000 1.134 394 R CA 1.654 57.740 56.100 -0.022 0.000 0.975 394 R CB -0.684 29.603 30.300 -0.022 0.000 0.865 394 R HN 0.746 nan 8.270 nan 0.000 0.447 395 I N -3.037 117.489 120.570 -0.073 0.000 3.001 395 I HA 0.057 4.232 4.170 0.008 0.000 0.268 395 I C 1.847 177.931 176.117 -0.055 0.000 1.267 395 I CA 1.171 62.425 61.300 -0.076 0.000 1.472 395 I CB -0.051 37.849 38.000 -0.166 0.000 1.089 395 I HN -0.070 nan 8.210 nan 0.000 0.468 396 A N 0.976 123.767 122.820 -0.048 0.000 2.267 396 A HA 0.202 4.527 4.320 0.008 0.000 0.213 396 A C 2.108 179.706 177.584 0.024 0.000 1.192 396 A CA 0.214 52.231 52.037 -0.033 0.000 0.851 396 A CB -0.093 18.882 19.000 -0.042 0.000 0.881 396 A HN 0.421 nan 8.150 nan 0.000 0.494 397 K N -0.245 120.183 120.400 0.047 0.000 2.329 397 K HA 0.167 4.492 4.320 0.008 0.000 0.198 397 K C -0.102 176.602 176.600 0.174 0.000 1.085 397 K CA 0.358 56.711 56.287 0.109 0.000 0.961 397 K CB 0.467 33.016 32.500 0.082 0.000 0.971 397 K HN 0.393 nan 8.250 nan 0.000 0.502 398 E N 1.791 122.059 120.200 0.113 0.000 2.191 398 E HA 0.097 4.452 4.350 0.008 0.000 0.278 398 E C -1.100 175.537 176.600 0.062 0.000 0.972 398 E CA -0.398 56.077 56.400 0.125 0.000 0.804 398 E CB 1.752 31.501 29.700 0.083 0.000 1.110 398 E HN 0.065 nan 8.360 nan 0.000 0.394 399 E N 3.369 123.587 120.200 0.030 0.000 2.328 399 E HA -0.029 4.326 4.350 0.008 0.000 0.265 399 E C 0.289 176.918 176.600 0.048 0.000 1.057 399 E CA 0.065 56.444 56.400 -0.036 0.000 0.916 399 E CB 0.439 30.061 29.700 -0.131 0.000 0.993 399 E HN 0.564 nan 8.360 nan 0.000 0.446 400 I N 4.516 125.130 120.570 0.074 0.000 2.585 400 I HA -0.049 4.126 4.170 0.008 0.000 0.254 400 I C 0.738 176.984 176.117 0.215 0.000 1.129 400 I CA 0.126 61.488 61.300 0.103 0.000 1.455 400 I CB 0.046 38.080 38.000 0.057 0.000 1.111 400 I HN 0.769 nan 8.210 nan 0.000 0.433 401 F N 1.589 121.532 119.950 -0.011 0.000 3.091 401 F HA -0.239 4.293 4.527 0.008 0.000 0.288 401 F C 0.472 176.298 175.800 0.044 0.000 0.907 401 F CA 0.074 58.084 58.000 0.017 0.000 1.028 401 F CB -0.993 38.046 39.000 0.064 0.000 1.022 401 F HN 0.218 nan 8.300 nan 0.000 0.665 402 G N -0.241 108.569 108.800 0.017 0.000 2.682 402 G HA2 0.623 4.588 3.960 0.008 0.000 0.290 402 G HA3 0.623 4.588 3.960 0.008 0.000 0.290 402 G C -3.179 171.682 174.900 -0.064 0.000 1.425 402 G CA -0.975 44.121 45.100 -0.006 0.000 0.807 402 G HN -0.216 nan 8.290 nan 0.000 0.482 403 P HA 0.366 nan 4.420 nan 0.000 0.225 403 P C -0.699 176.575 177.300 -0.043 0.000 1.813 403 P CA -0.318 62.781 63.100 -0.002 0.000 1.013 403 P CB 0.511 32.347 31.700 0.226 0.000 1.961 404 V N 1.688 121.484 119.914 -0.195 0.000 2.447 404 V HA 0.296 4.421 4.120 0.008 0.000 0.292 404 V C 0.095 176.072 176.094 -0.195 0.000 1.021 404 V CA -0.616 61.614 62.300 -0.117 0.000 0.850 404 V CB 1.907 33.737 31.823 0.012 0.000 1.005 404 V HN 0.200 nan 8.190 nan 0.000 0.426 405 Q N 2.847 122.528 119.800 -0.198 0.000 2.243 405 Q HA 0.553 4.897 4.340 0.008 0.000 0.252 405 Q C -1.020 174.984 176.000 0.007 0.000 0.909 405 Q CA -0.664 55.035 55.803 -0.174 0.000 0.922 405 Q CB 1.537 30.176 28.738 -0.165 0.000 1.215 405 Q HN 0.680 nan 8.270 nan 0.000 0.427 406 Q N 3.113 122.900 119.800 -0.021 0.000 2.341 406 Q HA 0.478 4.822 4.340 0.008 0.000 0.268 406 Q C -1.093 174.886 176.000 -0.034 0.000 1.013 406 Q CA -0.046 55.764 55.803 0.011 0.000 0.798 406 Q CB 1.702 30.405 28.738 -0.058 0.000 1.253 406 Q HN 0.566 nan 8.270 nan 0.000 0.457 407 I N 3.625 124.212 120.570 0.029 0.000 2.354 407 I HA 0.427 4.602 4.170 0.008 0.000 0.286 407 I C -0.338 175.847 176.117 0.113 0.000 1.007 407 I CA -0.414 60.902 61.300 0.025 0.000 1.167 407 I CB 0.744 38.754 38.000 0.018 0.000 1.320 407 I HN 0.440 nan 8.210 nan 0.000 0.458 408 M N 5.448 125.077 119.600 0.049 0.000 2.644 408 M HA 0.478 4.963 4.480 0.008 0.000 0.316 408 M C -0.403 176.032 176.300 0.224 0.000 1.200 408 M CA -0.717 54.627 55.300 0.072 0.000 0.944 408 M CB 2.596 35.086 32.600 -0.183 0.000 1.691 408 M HN 0.381 nan 8.290 nan 0.000 0.471 409 K N 1.871 122.337 120.400 0.110 0.000 2.164 409 K HA 0.690 5.015 4.320 0.008 0.000 0.258 409 K C -1.701 174.996 176.600 0.162 0.000 0.951 409 K CA -0.479 55.784 56.287 -0.040 0.000 0.844 409 K CB 1.263 33.508 32.500 -0.426 0.000 1.099 409 K HN 0.586 nan 8.250 nan 0.000 0.435 410 F N 0.945 120.894 119.950 -0.002 0.000 2.599 410 F HA 0.515 5.047 4.527 0.008 0.000 0.311 410 F C -0.239 175.539 175.800 -0.037 0.000 1.076 410 F CA -0.826 57.165 58.000 -0.016 0.000 0.937 410 F CB 1.865 40.844 39.000 -0.035 0.000 1.282 410 F HN 0.458 nan 8.300 nan 0.000 0.460 411 K N 0.557 120.998 120.400 0.069 0.000 2.435 411 K HA 0.276 4.601 4.320 0.008 0.000 0.199 411 K C -0.361 176.306 176.600 0.112 0.000 1.153 411 K CA 0.576 56.854 56.287 -0.016 0.000 0.974 411 K CB 0.851 33.346 32.500 -0.008 0.000 0.997 411 K HN 0.765 nan 8.250 nan 0.000 0.547 412 S N -1.089 114.772 115.700 0.269 0.000 2.588 412 S HA 0.289 4.764 4.470 0.008 0.000 0.275 412 S C 0.490 175.272 174.600 0.304 0.000 1.130 412 S CA -0.950 57.401 58.200 0.253 0.000 0.855 412 S CB 1.451 64.727 63.200 0.126 0.000 1.116 412 S HN 0.085 nan 8.310 nan 0.000 0.472 413 L N 0.625 122.016 121.223 0.279 0.000 2.017 413 L HA -0.051 4.294 4.340 0.008 0.000 0.208 413 L C 1.703 178.608 176.870 0.059 0.000 1.073 413 L CA 1.917 56.901 54.840 0.239 0.000 0.745 413 L CB -0.428 41.762 42.059 0.219 0.000 0.894 413 L HN 0.788 nan 8.230 nan 0.000 0.432 414 D N -0.449 119.974 120.400 0.040 0.000 2.117 414 D HA -0.236 4.409 4.640 0.008 0.000 0.198 414 D C 2.001 178.272 176.300 -0.048 0.000 0.982 414 D CA 1.452 55.447 54.000 -0.009 0.000 0.828 414 D CB -0.056 40.743 40.800 -0.001 0.000 0.967 414 D HN 0.543 nan 8.370 nan 0.000 0.464 415 E N 0.811 120.990 120.200 -0.034 0.000 2.106 415 E HA -0.126 4.229 4.350 0.008 0.000 0.192 415 E C 2.086 178.586 176.600 -0.168 0.000 0.984 415 E CA 0.713 57.076 56.400 -0.062 0.000 0.806 415 E CB -0.095 29.602 29.700 -0.005 0.000 0.750 415 E HN 0.066 nan 8.360 nan 0.000 0.458 416 V N 0.854 120.612 119.914 -0.260 0.000 2.488 416 V HA -0.132 3.993 4.120 0.008 0.000 0.246 416 V C 2.365 178.117 176.094 -0.570 0.000 1.046 416 V CA 0.927 62.874 62.300 -0.588 0.000 1.053 416 V CB -0.250 30.919 31.823 -1.089 0.000 0.679 416 V HN 0.282 nan 8.190 nan 0.000 0.458 417 I N -0.040 120.322 120.570 -0.345 0.000 2.127 417 I HA -0.317 3.858 4.170 0.008 0.000 0.241 417 I C 2.519 178.500 176.117 -0.226 0.000 1.075 417 I CA 2.179 63.331 61.300 -0.247 0.000 1.334 417 I CB -0.366 37.553 38.000 -0.134 0.000 1.040 417 I HN 0.270 nan 8.210 nan 0.000 0.405 418 K N 0.760 121.049 120.400 -0.185 0.000 2.059 418 K HA -0.228 4.097 4.320 0.008 0.000 0.212 418 K C 2.234 178.735 176.600 -0.167 0.000 1.050 418 K CA 1.764 57.964 56.287 -0.144 0.000 0.927 418 K CB -0.065 32.369 32.500 -0.109 0.000 0.714 418 K HN 0.172 nan 8.250 nan 0.000 0.447 419 R N -0.779 119.577 120.500 -0.241 0.000 2.090 419 R HA 0.000 4.345 4.340 0.008 0.000 0.228 419 R C 2.263 178.421 176.300 -0.236 0.000 1.110 419 R CA 1.027 56.989 56.100 -0.229 0.000 0.973 419 R CB -0.173 29.952 30.300 -0.292 0.000 0.869 419 R HN 0.216 nan 8.270 nan 0.000 0.440 420 A N 1.094 123.668 122.820 -0.410 0.000 2.014 420 A HA -0.101 4.224 4.320 0.008 0.000 0.218 420 A C 1.520 179.060 177.584 -0.073 0.000 1.163 420 A CA 1.217 53.135 52.037 -0.198 0.000 0.652 420 A CB -0.174 18.664 19.000 -0.269 0.000 0.808 420 A HN 0.192 nan 8.150 nan 0.000 0.449 421 N N -0.021 118.610 118.700 -0.114 0.000 2.424 421 N HA -0.033 4.712 4.740 0.008 0.000 0.178 421 N C 0.360 175.820 175.510 -0.083 0.000 1.060 421 N CA 0.180 53.178 53.050 -0.085 0.000 0.901 421 N CB -0.348 38.082 38.487 -0.094 0.000 0.979 421 N HN 0.511 nan 8.380 nan 0.000 0.451 422 N N 1.085 119.734 118.700 -0.084 0.000 2.895 422 N HA 0.011 4.755 4.740 0.008 0.000 0.277 422 N C -1.021 174.430 175.510 -0.098 0.000 1.185 422 N CA 0.416 53.403 53.050 -0.105 0.000 1.106 422 N CB 0.127 38.566 38.487 -0.081 0.000 1.422 422 N HN -0.004 nan 8.380 nan 0.000 0.521 423 T N 0.987 115.445 114.554 -0.161 0.000 2.907 423 T HA 0.145 4.500 4.350 0.008 0.000 0.344 423 T C -0.451 174.113 174.700 -0.227 0.000 1.675 423 T CA -0.449 61.581 62.100 -0.115 0.000 1.076 423 T CB 0.405 69.314 68.868 0.069 0.000 1.483 423 T HN 0.200 nan 8.240 nan 0.000 0.487 424 Y N 1.379 121.603 120.300 -0.126 0.000 2.511 424 Y HA 0.351 4.906 4.550 0.008 0.000 0.279 424 Y C 0.451 176.241 175.900 -0.184 0.000 1.157 424 Y CA -0.086 57.908 58.100 -0.177 0.000 1.300 424 Y CB 0.030 38.343 38.460 -0.245 0.000 1.052 424 Y HN 0.535 nan 8.280 nan 0.000 0.529 425 Y N -0.147 120.243 120.300 0.149 0.000 2.334 425 Y HA 0.544 5.099 4.550 0.008 0.000 0.325 425 Y C 1.102 177.052 175.900 0.084 0.000 1.308 425 Y CA -1.105 57.061 58.100 0.111 0.000 1.389 425 Y CB 0.965 39.476 38.460 0.084 0.000 1.328 425 Y HN -0.062 nan 8.280 nan 0.000 0.532 426 G N 0.837 109.802 108.800 0.275 0.000 4.180 426 G HA2 0.129 4.094 3.960 0.008 0.000 0.234 426 G HA3 0.129 4.094 3.960 0.008 0.000 0.234 426 G C -0.299 174.656 174.900 0.092 0.000 3.778 426 G CA -0.355 44.826 45.100 0.135 0.000 0.598 426 G HN 0.554 nan 8.290 nan 0.000 0.220 427 L N 0.173 121.433 121.223 0.062 0.000 2.084 427 L HA 0.604 4.949 4.340 0.008 0.000 0.202 427 L C 0.651 177.456 176.870 -0.110 0.000 1.074 427 L CA 1.508 56.355 54.840 0.011 0.000 0.757 427 L CB 0.326 42.395 42.059 0.018 0.000 0.918 427 L HN 0.160 nan 8.230 nan 0.000 0.444 428 V N -1.002 118.832 119.914 -0.132 0.000 3.114 428 V HA 0.867 4.992 4.120 0.008 0.000 0.308 428 V C -0.820 175.182 176.094 -0.153 0.000 1.168 428 V CA -0.254 61.880 62.300 -0.277 0.000 1.015 428 V CB 1.448 33.059 31.823 -0.353 0.000 1.050 428 V HN 0.303 nan 8.190 nan 0.000 0.433 429 A N 0.985 123.682 122.820 -0.205 0.000 2.606 429 A HA 1.005 5.330 4.320 0.008 0.000 0.293 429 A C -0.458 177.187 177.584 0.102 0.000 1.082 429 A CA -0.091 51.950 52.037 0.005 0.000 0.685 429 A CB 2.081 21.047 19.000 -0.057 0.000 1.284 429 A HN 1.563 nan 8.150 nan 0.000 0.408 430 G N -0.805 108.188 108.800 0.323 0.000 2.612 430 G HA2 0.652 4.617 3.960 0.008 0.000 0.298 430 G HA3 0.652 4.617 3.960 0.008 0.000 0.298 430 G C -1.725 173.357 174.900 0.303 0.000 1.336 430 G CA -0.597 44.750 45.100 0.411 0.000 0.953 430 G HN 1.289 nan 8.290 nan 0.000 0.482 431 V N 0.969 120.985 119.914 0.169 0.000 2.612 431 V HA 0.494 4.618 4.120 0.008 0.000 0.301 431 V C -1.464 174.659 176.094 0.048 0.000 1.059 431 V CA -0.664 61.750 62.300 0.190 0.000 0.886 431 V CB 1.607 33.507 31.823 0.129 0.000 1.007 431 V HN 0.633 nan 8.190 nan 0.000 0.426 432 F N 2.836 122.930 119.950 0.241 0.000 2.382 432 F HA 0.763 5.295 4.527 0.009 0.000 0.361 432 F C 0.302 176.293 175.800 0.318 0.000 1.109 432 F CA -0.247 57.896 58.000 0.239 0.000 1.031 432 F CB 2.058 41.193 39.000 0.226 0.000 1.234 432 F HN 0.503 nan 8.300 nan 0.000 0.445 433 T N 1.927 116.674 114.554 0.321 0.000 2.830 433 T HA 0.286 4.641 4.350 0.008 0.000 0.322 433 T C -0.208 174.568 174.700 0.126 0.000 1.501 433 T CA -0.753 61.493 62.100 0.243 0.000 1.036 433 T CB 1.450 70.400 68.868 0.137 0.000 1.379 433 T HN 0.721 nan 8.240 nan 0.000 0.493 434 K N 1.528 121.987 120.400 0.098 0.000 2.387 434 K HA 0.310 4.635 4.320 0.008 0.000 0.203 434 K C -0.153 176.462 176.600 0.026 0.000 1.030 434 K CA -0.384 55.941 56.287 0.064 0.000 1.099 434 K CB 0.299 32.849 32.500 0.082 0.000 0.863 434 K HN 0.435 nan 8.250 nan 0.000 0.529 435 D N 1.235 121.633 120.400 -0.003 0.000 2.308 435 D HA 0.018 4.663 4.640 0.008 0.000 0.251 435 D C 0.940 177.217 176.300 -0.039 0.000 1.127 435 D CA -0.493 53.488 54.000 -0.032 0.000 0.876 435 D CB 1.275 42.031 40.800 -0.073 0.000 1.176 435 D HN 0.095 nan 8.370 nan 0.000 0.446 436 L N 4.052 125.258 121.223 -0.028 0.000 1.994 436 L HA -0.063 4.282 4.340 0.008 0.000 0.208 436 L C 1.515 178.361 176.870 -0.040 0.000 1.071 436 L CA 2.020 56.844 54.840 -0.026 0.000 0.745 436 L CB -0.714 41.335 42.059 -0.017 0.000 0.892 436 L HN 0.668 nan 8.230 nan 0.000 0.431 437 D N -0.844 119.527 120.400 -0.048 0.000 2.097 437 D HA -0.218 4.427 4.640 0.008 0.000 0.195 437 D C 2.177 178.429 176.300 -0.080 0.000 0.989 437 D CA 1.461 55.428 54.000 -0.055 0.000 0.827 437 D CB 0.025 40.794 40.800 -0.052 0.000 0.966 437 D HN 0.293 nan 8.370 nan 0.000 0.456 438 K N -0.225 120.100 120.400 -0.124 0.000 2.057 438 K HA -0.114 4.211 4.320 0.008 0.000 0.207 438 K C 2.148 178.676 176.600 -0.120 0.000 1.049 438 K CA 1.079 57.250 56.287 -0.194 0.000 0.931 438 K CB -0.178 32.094 32.500 -0.380 0.000 0.714 438 K HN 0.143 nan 8.250 nan 0.000 0.440 439 A N 0.756 123.529 122.820 -0.079 0.000 1.902 439 A HA -0.135 4.190 4.320 0.008 0.000 0.217 439 A C 2.315 179.878 177.584 -0.034 0.000 1.181 439 A CA 1.561 53.576 52.037 -0.037 0.000 0.623 439 A CB -0.536 18.446 19.000 -0.029 0.000 0.818 439 A HN 0.090 nan 8.150 nan 0.000 0.443 440 V N 0.235 120.125 119.914 -0.039 0.000 2.302 440 V HA -0.179 3.946 4.120 0.008 0.000 0.243 440 V C 2.963 179.035 176.094 -0.036 0.000 1.036 440 V CA 2.323 64.603 62.300 -0.034 0.000 1.020 440 V CB -1.290 30.515 31.823 -0.029 0.000 0.657 440 V HN 0.801 nan 8.190 nan 0.000 0.453 441 T N -1.572 112.958 114.554 -0.040 0.000 2.867 441 T HA -0.126 4.229 4.350 0.008 0.000 0.268 441 T C 1.798 176.477 174.700 -0.034 0.000 1.057 441 T CA 1.559 63.637 62.100 -0.037 0.000 1.136 441 T CB -0.464 68.379 68.868 -0.041 0.000 0.874 441 T HN 0.228 nan 8.240 nan 0.000 0.466 442 V N 2.688 122.586 119.914 -0.028 0.000 2.379 442 V HA -0.124 4.001 4.120 0.008 0.000 0.245 442 V C 3.180 179.258 176.094 -0.025 0.000 1.044 442 V CA 1.815 64.112 62.300 -0.005 0.000 1.036 442 V CB -0.896 30.966 31.823 0.065 0.000 0.664 442 V HN 0.755 nan 8.190 nan 0.000 0.453 443 S N -0.170 115.511 115.700 -0.031 0.000 2.399 443 S HA -0.177 4.298 4.470 0.008 0.000 0.231 443 S C 2.008 176.561 174.600 -0.078 0.000 1.022 443 S CA 1.649 59.813 58.200 -0.061 0.000 0.983 443 S CB -0.500 62.664 63.200 -0.059 0.000 0.803 443 S HN 0.485 nan 8.310 nan 0.000 0.480 444 S N 2.029 117.695 115.700 -0.057 0.000 2.402 444 S HA 0.214 4.689 4.470 0.008 0.000 0.229 444 S C 2.158 176.727 174.600 -0.052 0.000 1.021 444 S CA 0.885 59.055 58.200 -0.049 0.000 0.974 444 S CB -0.544 62.636 63.200 -0.032 0.000 0.800 444 S HN 0.791 nan 8.310 nan 0.000 0.484 445 A N 0.642 123.429 122.820 -0.055 0.000 2.072 445 A HA 0.301 4.626 4.320 0.008 0.000 0.216 445 A C 0.796 178.328 177.584 -0.087 0.000 1.156 445 A CA 0.233 52.236 52.037 -0.057 0.000 0.701 445 A CB -0.243 18.727 19.000 -0.050 0.000 0.816 445 A HN 0.391 nan 8.150 nan 0.000 0.458 446 L N 0.653 121.804 121.223 -0.120 0.000 2.380 446 L HA 0.124 4.469 4.340 0.008 0.000 0.273 446 L C 0.226 176.926 176.870 -0.282 0.000 1.138 446 L CA -0.164 54.574 54.840 -0.170 0.000 0.832 446 L CB 0.846 42.807 42.059 -0.162 0.000 1.124 446 L HN 0.344 nan 8.230 nan 0.000 0.454 447 Q N 3.513 123.140 119.800 -0.288 0.000 3.006 447 Q HA 0.515 4.860 4.340 0.008 0.000 0.260 447 Q C -0.578 174.958 176.000 -0.772 0.000 1.356 447 Q CA -0.291 55.243 55.803 -0.448 0.000 1.070 447 Q CB 0.853 29.556 28.738 -0.058 0.000 1.507 447 Q HN 0.668 nan 8.270 nan 0.000 0.568 448 A N -0.463 121.626 122.820 -1.219 0.000 2.572 448 A HA 0.665 4.990 4.320 0.008 0.000 0.295 448 A C 0.738 177.798 177.584 -0.873 0.000 1.072 448 A CA -0.432 51.102 52.037 -0.838 0.000 0.691 448 A CB 1.134 19.888 19.000 -0.411 0.000 1.291 448 A HN 0.516 nan 8.150 nan 0.000 0.404 449 G N -0.162 108.456 108.800 -0.303 0.000 2.448 449 G HA2 0.325 4.290 3.960 0.008 0.000 0.218 449 G HA3 0.325 4.290 3.960 0.008 0.000 0.218 449 G C 0.469 175.257 174.900 -0.187 0.000 1.135 449 G CA 1.551 46.633 45.100 -0.030 0.000 0.784 449 G HN 0.808 nan 8.290 nan 0.000 0.543 450 T N -0.110 114.236 114.554 -0.347 0.000 2.881 450 T HA 0.535 4.890 4.350 0.008 0.000 0.290 450 T C -1.089 173.240 174.700 -0.619 0.000 1.000 450 T CA -0.375 61.417 62.100 -0.513 0.000 0.978 450 T CB 2.705 71.140 68.868 -0.721 0.000 0.997 450 T HN -0.104 nan 8.240 nan 0.000 0.443 451 V N 3.502 123.108 119.914 -0.513 0.000 2.487 451 V HA 0.509 4.634 4.120 0.008 0.000 0.298 451 V C -0.975 174.924 176.094 -0.324 0.000 1.028 451 V CA -0.979 61.088 62.300 -0.388 0.000 0.860 451 V CB 1.767 33.459 31.823 -0.219 0.000 0.991 451 V HN 0.770 nan 8.190 nan 0.000 0.427 452 W N 3.601 124.800 121.300 -0.168 0.000 2.429 452 W HA 0.666 5.331 4.660 0.008 0.000 0.314 452 W C -0.661 175.700 176.519 -0.262 0.000 1.062 452 W CA -0.886 56.322 57.345 -0.227 0.000 1.211 452 W CB 1.868 31.141 29.460 -0.311 0.000 1.305 452 W HN 0.260 nan 8.180 nan 0.000 0.476 453 V N 5.157 125.028 119.914 -0.072 0.000 2.384 453 V HA 0.174 4.299 4.120 0.008 0.000 0.287 453 V C 0.343 176.204 176.094 -0.389 0.000 1.020 453 V CA -0.883 61.286 62.300 -0.218 0.000 0.850 453 V CB 1.248 33.005 31.823 -0.110 0.000 0.987 453 V HN 0.657 nan 8.190 nan 0.000 0.436 454 N N 1.872 120.121 118.700 -0.751 0.000 2.714 454 N HA -0.185 4.560 4.740 0.008 0.000 0.250 454 N C -0.184 174.887 175.510 -0.730 0.000 1.117 454 N CA 1.348 53.961 53.050 -0.728 0.000 0.719 454 N CB -1.148 37.232 38.487 -0.179 0.000 1.081 454 N HN 1.015 nan 8.380 nan 0.000 0.557 455 C N -4.256 114.444 119.300 -1.000 0.000 3.314 455 C HA 0.830 5.294 4.460 0.008 0.000 0.344 455 C C -0.909 173.693 174.990 -0.647 0.000 1.461 455 C CA -1.281 56.972 59.018 -1.275 0.000 1.249 455 C CB 1.840 29.076 27.740 -0.840 0.000 1.632 455 C HN 0.239 nan 8.230 nan 0.000 0.452 456 Y N -0.493 119.312 120.300 -0.824 0.000 2.624 456 Y HA 0.620 5.175 4.550 0.008 0.000 0.334 456 Y C 0.199 175.621 175.900 -0.797 0.000 1.155 456 Y CA -0.868 56.908 58.100 -0.539 0.000 1.046 456 Y CB 1.213 39.699 38.460 0.043 0.000 1.316 456 Y HN 1.018 nan 8.280 nan 0.000 0.457 457 L N 2.011 122.310 121.223 -1.540 0.000 3.737 457 L HA -0.266 4.079 4.340 0.008 0.000 0.418 457 L C -0.076 176.267 176.870 -0.879 0.000 1.216 457 L CA 0.927 55.163 54.840 -1.006 0.000 0.915 457 L CB -1.399 40.518 42.059 -0.236 0.000 1.834 457 L HN 0.657 nan 8.230 nan 0.000 0.943 458 A N -0.225 121.771 122.820 -1.372 0.000 3.213 458 A HA 0.726 5.051 4.320 0.008 0.000 0.308 458 A C 0.916 178.387 177.584 -0.188 0.000 1.177 458 A CA 0.416 52.064 52.037 -0.648 0.000 1.010 458 A CB 0.121 18.737 19.000 -0.639 0.000 1.092 458 A HN 0.519 nan 8.150 nan 0.000 0.583 459 A N 0.007 122.789 122.820 -0.063 0.000 2.371 459 A HA 0.689 5.014 4.320 0.008 0.000 0.257 459 A C 0.455 178.119 177.584 0.134 0.000 1.089 459 A CA -0.013 52.110 52.037 0.144 0.000 0.794 459 A CB 0.510 19.560 19.000 0.084 0.000 1.029 459 A HN 0.513 nan 8.150 nan 0.000 0.488 460 S N -0.667 115.149 115.700 0.193 0.000 2.569 460 S HA 0.559 5.034 4.470 0.008 0.000 0.280 460 S C 1.121 175.779 174.600 0.096 0.000 1.111 460 S CA 0.046 58.364 58.200 0.197 0.000 0.887 460 S CB 1.705 64.944 63.200 0.065 0.000 1.095 460 S HN 1.460 nan 8.310 nan 0.000 0.476 461 A N 1.876 124.643 122.820 -0.089 0.000 1.986 461 A HA -0.165 4.160 4.320 0.008 0.000 0.220 461 A C 1.608 178.769 177.584 -0.705 0.000 1.171 461 A CA 1.823 53.639 52.037 -0.369 0.000 0.640 461 A CB -0.573 18.159 19.000 -0.447 0.000 0.811 461 A HN 0.771 nan 8.150 nan 0.000 0.451 462 Q N -0.103 119.328 119.800 -0.615 0.000 2.432 462 Q HA 0.176 4.521 4.340 0.008 0.000 0.205 462 Q C 0.273 176.206 176.000 -0.112 0.000 0.945 462 Q CA 0.479 55.955 55.803 -0.546 0.000 0.924 462 Q CB 0.227 28.840 28.738 -0.208 0.000 1.016 462 Q HN 0.487 nan 8.270 nan 0.000 0.503 463 S N 1.726 117.391 115.700 -0.057 0.000 2.525 463 S HA 0.479 4.954 4.470 0.008 0.000 0.290 463 S C -2.472 172.156 174.600 0.046 0.000 1.152 463 S CA -1.396 56.817 58.200 0.023 0.000 1.072 463 S CB 1.275 64.496 63.200 0.035 0.000 1.027 463 S HN 0.027 nan 8.310 nan 0.000 0.500 464 P HA 0.594 nan 4.420 nan 0.000 0.281 464 P C -1.539 175.777 177.300 0.028 0.000 1.249 464 P CA -0.551 62.591 63.100 0.071 0.000 0.810 464 P CB 1.079 32.822 31.700 0.072 0.000 1.008 465 A N 0.809 123.658 122.820 0.047 0.000 2.547 465 A HA 0.854 5.179 4.320 0.008 0.000 0.297 465 A C -0.459 177.149 177.584 0.039 0.000 1.056 465 A CA -0.123 51.923 52.037 0.015 0.000 0.688 465 A CB 1.546 20.558 19.000 0.019 0.000 1.282 465 A HN 0.844 nan 8.150 nan 0.000 0.400 466 G N -0.606 108.210 108.800 0.027 0.000 2.320 466 G HA2 0.591 4.555 3.960 0.008 0.000 0.297 466 G HA3 0.591 4.555 3.960 0.008 0.000 0.297 466 G C -0.243 174.717 174.900 0.101 0.000 1.344 466 G CA 0.184 45.321 45.100 0.062 0.000 0.851 466 G HN 1.674 nan 8.290 nan 0.000 0.567 467 G N -1.169 107.711 108.800 0.133 0.000 2.425 467 G HA2 0.625 4.590 3.960 0.008 0.000 0.302 467 G HA3 0.625 4.590 3.960 0.008 0.000 0.302 467 G C -0.922 174.148 174.900 0.283 0.000 1.159 467 G CA -0.444 44.773 45.100 0.195 0.000 0.865 467 G HN 0.406 nan 8.290 nan 0.000 0.515 468 F N 0.730 120.702 119.950 0.037 0.000 2.378 468 F HA 0.468 4.999 4.527 0.007 0.000 0.325 468 F C 1.302 177.140 175.800 0.064 0.000 1.097 468 F CA -0.491 57.530 58.000 0.035 0.000 1.079 468 F CB 1.654 40.660 39.000 0.010 0.000 1.240 468 F HN 0.735 nan 8.300 nan 0.000 0.519 469 K N 0.449 120.945 120.400 0.160 0.000 1.931 469 K HA -0.322 4.003 4.320 0.008 0.000 0.126 469 K C 0.807 177.485 176.600 0.130 0.000 1.372 469 K CA 2.117 58.486 56.287 0.136 0.000 0.483 469 K CB -0.897 31.715 32.500 0.186 0.000 0.562 469 K HN 0.628 nan 8.250 nan 0.000 0.923 470 M N 0.791 120.474 119.600 0.138 0.000 2.628 470 M HA 0.027 4.512 4.480 0.008 0.000 0.232 470 M C 0.884 177.284 176.300 0.165 0.000 1.128 470 M CA 0.521 55.879 55.300 0.096 0.000 1.040 470 M CB 0.202 32.800 32.600 -0.003 0.000 1.608 470 M HN 0.318 nan 8.290 nan 0.000 0.507 471 S N 0.498 116.332 115.700 0.225 0.000 2.603 471 S HA 0.315 4.790 4.470 0.008 0.000 0.220 471 S C 0.767 175.483 174.600 0.193 0.000 0.967 471 S CA 0.445 58.794 58.200 0.248 0.000 0.920 471 S CB 0.045 63.395 63.200 0.251 0.000 0.773 471 S HN 0.758 nan 8.310 nan 0.000 0.529 472 G N 1.039 109.958 108.800 0.198 0.000 2.354 472 G HA2 0.161 4.126 3.960 0.008 0.000 0.582 472 G HA3 0.161 4.126 3.960 0.008 0.000 0.582 472 G C -1.423 173.638 174.900 0.269 0.000 1.316 472 G CA -0.879 44.352 45.100 0.218 0.000 0.995 472 G HN 0.425 nan 8.290 nan 0.000 0.573 473 H N -0.963 118.137 119.070 0.051 0.000 2.895 473 H HA 0.854 5.415 4.556 0.008 0.000 0.373 473 H C 0.356 175.706 175.328 0.037 0.000 1.174 473 H CA -0.502 55.560 56.048 0.025 0.000 1.144 473 H CB 1.462 31.223 29.762 -0.003 0.000 1.793 473 H HN 2.711 nan 8.280 nan 0.000 0.551 474 G N 1.344 110.175 108.800 0.052 0.000 2.629 474 G HA2 0.031 3.996 3.960 0.008 0.000 0.686 474 G HA3 0.031 3.996 3.960 0.008 0.000 0.686 474 G C -1.433 173.516 174.900 0.083 0.000 1.232 474 G CA -0.996 44.118 45.100 0.023 0.000 0.803 474 G HN 0.725 nan 8.290 nan 0.000 0.638 475 R N 0.409 120.996 120.500 0.146 0.000 2.750 475 R HA 0.651 4.996 4.340 0.008 0.000 0.281 475 R C -0.276 176.120 176.300 0.161 0.000 0.972 475 R CA -0.733 55.472 56.100 0.175 0.000 0.912 475 R CB 1.852 32.326 30.300 0.290 0.000 1.187 475 R HN 0.753 nan 8.270 nan 0.000 0.464 476 E N 2.490 122.777 120.200 0.145 0.000 2.238 476 E HA 0.520 4.874 4.350 0.008 0.000 0.267 476 E C -0.151 176.543 176.600 0.156 0.000 0.887 476 E CA -0.779 55.716 56.400 0.158 0.000 0.769 476 E CB 1.542 31.323 29.700 0.135 0.000 1.187 476 E HN 0.223 nan 8.360 nan 0.000 0.416 477 M N 0.267 119.972 119.600 0.176 0.000 7.319 477 M HA -0.190 4.295 4.480 0.008 0.000 0.157 477 M C 0.432 176.851 176.300 0.199 0.000 0.480 477 M CA 1.553 56.963 55.300 0.184 0.000 1.311 477 M CB -2.076 30.598 32.600 0.124 0.000 0.421 477 M HN 0.954 nan 8.290 nan 0.000 0.191 478 G N 0.174 109.127 108.800 0.255 0.000 2.855 478 G HA2 -0.214 3.751 3.960 0.008 0.000 0.352 478 G HA3 -0.214 3.751 3.960 0.008 0.000 0.352 478 G C 0.403 175.494 174.900 0.318 0.000 1.415 478 G CA 1.065 46.359 45.100 0.324 0.000 0.871 478 G HN 1.224 nan 8.290 nan 0.000 0.543 479 E N -0.870 119.469 120.200 0.232 0.000 2.033 479 E HA -0.245 4.110 4.350 0.008 0.000 0.199 479 E C 2.094 178.423 176.600 -0.451 0.000 1.011 479 E CA 2.114 58.321 56.400 -0.321 0.000 0.815 479 E CB -0.205 29.403 29.700 -0.152 0.000 0.755 479 E HN 0.658 nan 8.360 nan 0.000 0.451 480 Y N 0.464 120.608 120.300 -0.260 0.000 2.128 480 Y HA -0.165 4.390 4.550 0.007 0.000 0.284 480 Y C 2.180 178.041 175.900 -0.065 0.000 1.154 480 Y CA 2.195 60.188 58.100 -0.178 0.000 1.149 480 Y CB -0.648 37.767 38.460 -0.075 0.000 0.976 480 Y HN 0.163 nan 8.280 nan 0.000 0.505 481 G N -0.073 108.833 108.800 0.177 0.000 2.408 481 G HA2 -0.243 3.722 3.960 0.008 0.000 0.217 481 G HA3 -0.243 3.722 3.960 0.008 0.000 0.217 481 G C 1.460 176.440 174.900 0.133 0.000 1.150 481 G CA 1.125 46.319 45.100 0.158 0.000 0.776 481 G HN 0.366 nan 8.290 nan 0.000 0.542 482 I N 1.034 121.661 120.570 0.094 0.000 2.179 482 I HA -0.089 4.086 4.170 0.008 0.000 0.242 482 I C 2.176 178.387 176.117 0.156 0.000 1.088 482 I CA 0.668 62.033 61.300 0.109 0.000 1.357 482 I CB -0.854 37.097 38.000 -0.082 0.000 1.051 482 I HN 0.169 nan 8.210 nan 0.000 0.409 483 H N -0.361 118.597 119.070 -0.187 0.000 2.561 483 H HA -0.019 4.542 4.556 0.008 0.000 0.278 483 H C 1.772 177.004 175.328 -0.160 0.000 1.014 483 H CA 0.531 56.481 56.048 -0.165 0.000 1.211 483 H CB -0.381 29.254 29.762 -0.212 0.000 1.365 483 H HN 0.442 nan 8.280 nan 0.000 0.594 484 E N -0.508 119.656 120.200 -0.059 0.000 2.502 484 E HA -0.058 4.297 4.350 0.008 0.000 0.194 484 E C 0.106 176.581 176.600 -0.208 0.000 1.062 484 E CA 0.079 56.378 56.400 -0.168 0.000 0.867 484 E CB 0.174 29.749 29.700 -0.209 0.000 0.888 484 E HN 0.501 nan 8.360 nan 0.000 0.510 485 Y N -0.247 120.023 120.300 -0.049 0.000 2.607 485 Y HA 0.095 4.650 4.550 0.008 0.000 0.266 485 Y C 0.449 176.327 175.900 -0.038 0.000 1.178 485 Y CA -0.150 57.932 58.100 -0.031 0.000 1.226 485 Y CB 0.751 39.212 38.460 0.002 0.000 1.144 485 Y HN -0.053 nan 8.280 nan 0.000 0.528 486 T N -3.090 111.479 114.554 0.025 0.000 2.950 486 T HA 0.609 4.964 4.350 0.008 0.000 0.288 486 T C -0.730 173.922 174.700 -0.079 0.000 1.035 486 T CA -0.886 61.205 62.100 -0.015 0.000 1.028 486 T CB 2.721 71.570 68.868 -0.031 0.000 1.109 486 T HN 0.045 nan 8.240 nan 0.000 0.514 487 E N 0.584 120.740 120.200 -0.073 0.000 2.210 487 E HA 0.556 4.911 4.350 0.008 0.000 0.266 487 E C -1.333 175.187 176.600 -0.134 0.000 0.883 487 E CA -0.815 55.526 56.400 -0.098 0.000 0.761 487 E CB 1.779 31.451 29.700 -0.046 0.000 1.156 487 E HN 0.614 nan 8.360 nan 0.000 0.412 488 V N 4.347 124.146 119.914 -0.191 0.000 2.465 488 V HA 0.391 4.515 4.120 0.008 0.000 0.279 488 V C -0.179 175.849 176.094 -0.110 0.000 1.045 488 V CA -0.440 61.729 62.300 -0.218 0.000 0.938 488 V CB 1.203 32.856 31.823 -0.283 0.000 0.986 488 V HN 0.644 nan 8.190 nan 0.000 0.467 489 K N 2.832 123.190 120.400 -0.068 0.000 2.426 489 K HA 0.530 4.855 4.320 0.008 0.000 0.254 489 K C -0.654 175.893 176.600 -0.088 0.000 0.936 489 K CA -0.231 56.017 56.287 -0.064 0.000 0.801 489 K CB 1.765 34.244 32.500 -0.036 0.000 1.139 489 K HN 0.645 nan 8.250 nan 0.000 0.424 490 T N 3.429 117.904 114.554 -0.132 0.000 2.771 490 T HA 0.328 4.683 4.350 0.008 0.000 0.291 490 T C -0.739 173.779 174.700 -0.303 0.000 0.954 490 T CA -0.556 61.421 62.100 -0.204 0.000 1.045 490 T CB 0.956 69.721 68.868 -0.171 0.000 0.917 490 T HN 0.350 nan 8.240 nan 0.000 0.484 491 V N 3.967 123.552 119.914 -0.548 0.000 2.459 491 V HA 0.543 4.667 4.120 0.008 0.000 0.295 491 V C 0.246 175.953 176.094 -0.644 0.000 1.029 491 V CA -0.649 61.264 62.300 -0.646 0.000 0.874 491 V CB 1.863 33.090 31.823 -0.992 0.000 0.985 491 V HN 0.926 nan 8.190 nan 0.000 0.438 492 T N 6.507 120.830 114.554 -0.387 0.000 2.881 492 T HA 0.610 4.965 4.350 0.008 0.000 0.291 492 T C -0.476 174.149 174.700 -0.126 0.000 0.990 492 T CA -0.339 61.590 62.100 -0.284 0.000 0.976 492 T CB 1.024 69.694 68.868 -0.330 0.000 0.970 492 T HN 0.504 nan 8.240 nan 0.000 0.438 493 M N 2.790 122.413 119.600 0.039 0.000 2.311 493 M HA 0.477 4.962 4.480 0.008 0.000 0.325 493 M C -0.224 176.278 176.300 0.336 0.000 1.061 493 M CA -1.160 54.240 55.300 0.167 0.000 0.957 493 M CB 1.989 34.712 32.600 0.206 0.000 1.646 493 M HN 0.244 nan 8.290 nan 0.000 0.434 494 K N 4.163 124.757 120.400 0.322 0.000 2.448 494 K HA 0.411 4.736 4.320 0.008 0.000 0.278 494 K C -1.045 175.635 176.600 0.133 0.000 1.009 494 K CA 0.213 56.652 56.287 0.253 0.000 0.995 494 K CB 0.192 32.797 32.500 0.176 0.000 0.917 494 K HN 0.674 nan 8.250 nan 0.000 0.481 495 I N -0.056 120.540 120.570 0.043 0.000 2.892 495 I HA 0.414 4.589 4.170 0.008 0.000 0.306 495 I C 0.638 176.731 176.117 -0.041 0.000 1.078 495 I CA -0.641 60.674 61.300 0.023 0.000 1.032 495 I CB 2.302 40.334 38.000 0.054 0.000 1.229 495 I HN 0.594 nan 8.210 nan 0.000 0.435 496 S N 1.112 116.796 115.700 -0.027 0.000 2.446 496 S HA 0.066 4.541 4.470 0.008 0.000 0.225 496 S C 0.459 175.030 174.600 -0.048 0.000 1.016 496 S CA 0.518 58.695 58.200 -0.038 0.000 0.943 496 S CB -0.242 62.945 63.200 -0.021 0.000 0.786 496 S HN 0.840 nan 8.310 nan 0.000 0.508 497 E N 0.392 120.566 120.200 -0.043 0.000 2.356 497 E HA 0.550 4.905 4.350 0.008 0.000 0.275 497 E C -1.579 174.997 176.600 -0.040 0.000 0.904 497 E CA -0.905 55.468 56.400 -0.044 0.000 0.757 497 E CB 1.550 31.230 29.700 -0.033 0.000 1.232 497 E HN 0.208 nan 8.360 nan 0.000 0.442 498 K N 3.200 123.577 120.400 -0.038 0.000 2.345 498 K HA 0.447 4.772 4.320 0.008 0.000 0.255 498 K C -1.374 175.217 176.600 -0.015 0.000 0.934 498 K CA -0.658 55.617 56.287 -0.021 0.000 0.801 498 K CB 1.179 33.671 32.500 -0.014 0.000 1.137 498 K HN 0.472 nan 8.250 nan 0.000 0.424 499 N N 1.780 120.472 118.700 -0.012 0.000 2.238 499 N HA 0.174 4.919 4.740 0.008 0.000 0.302 499 N C -0.795 174.714 175.510 -0.001 0.000 1.072 499 N CA -0.485 52.559 53.050 -0.009 0.000 0.792 499 N CB 2.157 40.635 38.487 -0.016 0.000 1.425 499 N HN 0.836 nan 8.380 nan 0.000 0.478 500 S N 0.000 115.703 115.700 0.006 0.000 2.498 500 S HA 0.000 4.475 4.470 0.008 0.000 0.327 500 S CA 0.000 58.209 58.200 0.015 0.000 1.107 500 S CB 0.000 63.209 63.200 0.016 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517