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 2nzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFQPLLDAYV ESASIEKMAS KSPPPLKIAV ANWWGDEEIK EFKNSVLYFI DATA SEQUENCE LSQRYTITLH QNPNEFSDLV FGNPXXXXXX XXXXQNAKRV FYTGENESPN DATA SEQUENCE FNLFDYAIGF DELDFNDRYL RMPLYYDRLH HKAESVNDTT APYKLKDNSL DATA SEQUENCE YALKKPSHCF KEKHPNLCAV VNDESDPLKR GFASFVASNP NAPIRNAFYD DATA SEQUENCE ALNSIEPVTG GGSVRNTLGY NVKNKNEFLS QYKFNLCFEN TQGYGYVTEK DATA SEQUENCE IIDAYFSHTI PIYWGSPSVA KDFNPKSFVN VHDFKNFDEA IDYIKYLHTH DATA SEQUENCE KNAYLDMLYE NPLNTLDGKA YFYQNLSFKK ILAFFKTILE NDTIYHDN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.456 55.300 0.259 0.000 0.988 1 M CB 0.000 32.713 32.600 0.189 0.000 1.302 2 F N 2.118 122.138 119.950 0.118 0.000 2.325 2 F HA -0.103 4.424 4.527 0.000 0.000 0.299 2 F C 1.997 177.707 175.800 -0.149 0.000 1.090 2 F CA 2.058 59.995 58.000 -0.106 0.000 1.392 2 F CB 0.252 38.992 39.000 -0.433 0.000 1.053 2 F HN 0.701 nan 8.300 nan 0.000 0.521 3 Q N 1.242 121.035 119.800 -0.012 0.000 2.062 3 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 3 Q C -0.754 175.116 176.000 -0.217 0.000 0.996 3 Q CA 2.726 58.489 55.803 -0.067 0.000 0.859 3 Q CB -1.688 27.125 28.738 0.125 0.000 0.920 3 Q HN 0.227 nan 8.270 nan 0.000 0.415 4 P HA -0.119 nan 4.420 nan 0.000 0.220 4 P C 1.144 178.281 177.300 -0.272 0.000 1.148 4 P CA 0.759 63.753 63.100 -0.176 0.000 0.803 4 P CB -0.105 31.517 31.700 -0.130 0.000 0.782 5 L N -0.558 120.414 121.223 -0.418 0.000 2.027 5 L HA -0.069 4.271 4.340 0.000 0.000 0.206 5 L C 2.152 178.776 176.870 -0.409 0.000 1.074 5 L CA 1.660 56.234 54.840 -0.443 0.000 0.745 5 L CB -1.718 40.025 42.059 -0.527 0.000 0.898 5 L HN -0.136 nan 8.230 nan 0.000 0.433 6 L N -0.207 120.560 121.223 -0.759 0.000 2.046 6 L HA -0.204 4.136 4.340 0.000 0.000 0.208 6 L C 2.102 178.895 176.870 -0.127 0.000 1.077 6 L CA 1.935 56.501 54.840 -0.456 0.000 0.747 6 L CB -1.046 40.703 42.059 -0.516 0.000 0.896 6 L HN 0.319 nan 8.230 nan 0.000 0.432 7 D N -0.014 120.298 120.400 -0.147 0.000 2.104 7 D HA -0.194 4.446 4.640 0.000 0.000 0.194 7 D C 2.161 178.452 176.300 -0.015 0.000 0.994 7 D CA 1.688 55.651 54.000 -0.061 0.000 0.830 7 D CB -0.240 40.519 40.800 -0.068 0.000 0.959 7 D HN 0.523 nan 8.370 nan 0.000 0.452 8 A N -0.051 122.753 122.820 -0.028 0.000 1.969 8 A HA -0.188 4.132 4.320 0.000 0.000 0.218 8 A C 2.152 179.929 177.584 0.322 0.000 1.169 8 A CA 1.027 53.082 52.037 0.031 0.000 0.635 8 A CB -0.866 18.013 19.000 -0.201 0.000 0.810 8 A HN 0.309 nan 8.150 nan 0.000 0.445 9 Y N 0.583 121.049 120.300 0.277 0.000 2.145 9 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 9 Y C 2.333 178.274 175.900 0.067 0.000 1.145 9 Y CA 1.920 60.197 58.100 0.295 0.000 1.148 9 Y CB -0.454 38.064 38.460 0.096 0.000 0.981 9 Y HN 0.056 nan 8.280 nan 0.000 0.507 10 V N 0.738 120.607 119.914 -0.076 0.000 2.343 10 V HA -0.267 3.853 4.120 0.000 0.000 0.247 10 V C 2.368 178.370 176.094 -0.154 0.000 1.051 10 V CA 2.213 64.428 62.300 -0.141 0.000 1.036 10 V CB -0.562 31.264 31.823 0.004 0.000 0.654 10 V HN 0.383 nan 8.190 nan 0.000 0.451 11 E N 0.653 120.820 120.200 -0.056 0.000 2.077 11 E HA -0.171 4.179 4.350 0.000 0.000 0.193 11 E C 2.480 179.044 176.600 -0.061 0.000 0.989 11 E CA 1.683 58.062 56.400 -0.035 0.000 0.800 11 E CB -0.572 29.140 29.700 0.020 0.000 0.746 11 E HN 0.761 nan 8.360 nan 0.000 0.452 12 S N 0.272 115.956 115.700 -0.027 0.000 2.507 12 S HA 0.042 4.512 4.470 0.000 0.000 0.235 12 S C 1.851 176.280 174.600 -0.284 0.000 0.988 12 S CA 0.831 59.026 58.200 -0.008 0.000 0.944 12 S CB 0.041 63.356 63.200 0.192 0.000 0.762 12 S HN 0.210 nan 8.310 nan 0.000 0.526 13 A N 1.508 123.939 122.820 -0.649 0.000 2.275 13 A HA 0.416 4.736 4.320 0.000 0.000 0.212 13 A C 1.173 178.365 177.584 -0.652 0.000 1.201 13 A CA 0.266 51.497 52.037 -1.344 0.000 0.843 13 A CB -0.453 17.744 19.000 -1.340 0.000 0.873 13 A HN 0.662 nan 8.150 nan 0.000 0.492 14 S N 1.256 116.779 115.700 -0.294 0.000 2.505 14 S HA 0.537 5.007 4.470 0.000 0.000 0.276 14 S C -0.030 174.534 174.600 -0.060 0.000 1.274 14 S CA -0.379 57.740 58.200 -0.135 0.000 1.053 14 S CB -0.195 62.960 63.200 -0.074 0.000 0.919 14 S HN 0.718 nan 8.310 nan 0.000 0.490 15 I N -0.838 119.713 120.570 -0.031 0.000 2.934 15 I HA 0.669 4.839 4.170 0.000 0.000 0.306 15 I C -0.995 175.114 176.117 -0.013 0.000 1.110 15 I CA -1.512 59.791 61.300 0.004 0.000 1.019 15 I CB 1.668 39.694 38.000 0.044 0.000 1.227 15 I HN 0.362 nan 8.210 nan 0.000 0.434 16 E N 2.663 122.856 120.200 -0.012 0.000 2.452 16 E HA 0.058 4.408 4.350 0.000 0.000 0.261 16 E C -0.596 175.984 176.600 -0.032 0.000 0.987 16 E CA 0.229 56.617 56.400 -0.020 0.000 0.926 16 E CB 0.263 29.951 29.700 -0.020 0.000 0.934 16 E HN 0.439 nan 8.360 nan 0.000 0.452 17 K N 2.624 123.005 120.400 -0.031 0.000 3.100 17 K HA 0.109 4.429 4.320 0.000 0.000 0.256 17 K C -0.270 176.303 176.600 -0.044 0.000 1.146 17 K CA -0.310 55.954 56.287 -0.039 0.000 1.233 17 K CB 0.122 32.603 32.500 -0.032 0.000 1.226 17 K HN 0.442 nan 8.250 nan 0.000 0.442 18 M N 1.023 120.593 119.600 -0.049 0.000 2.631 18 M HA -0.193 4.287 4.480 0.000 0.000 0.447 18 M C 0.851 177.119 176.300 -0.055 0.000 1.698 18 M CA 0.656 55.925 55.300 -0.052 0.000 1.020 18 M CB -0.429 32.131 32.600 -0.068 0.000 2.080 18 M HN 0.347 nan 8.290 nan 0.000 0.500 19 A N 2.477 125.271 122.820 -0.042 0.000 2.138 19 A HA 0.065 4.385 4.320 0.000 0.000 0.203 19 A C 1.988 179.552 177.584 -0.034 0.000 1.286 19 A CA 0.623 52.636 52.037 -0.039 0.000 0.929 19 A CB 0.059 19.040 19.000 -0.031 0.000 0.975 19 A HN 0.661 nan 8.150 nan 0.000 0.480 20 S N 0.119 115.801 115.700 -0.031 0.000 2.399 20 S HA -0.055 4.415 4.470 0.000 0.000 0.231 20 S C 1.172 175.754 174.600 -0.031 0.000 1.022 20 S CA 0.874 59.058 58.200 -0.027 0.000 0.983 20 S CB -0.269 62.917 63.200 -0.024 0.000 0.803 20 S HN 0.419 nan 8.310 nan 0.000 0.480 21 K N 1.087 121.463 120.400 -0.040 0.000 2.155 21 K HA 0.412 4.732 4.320 0.000 0.000 0.237 21 K C -0.161 176.408 176.600 -0.052 0.000 1.040 21 K CA -0.166 56.092 56.287 -0.047 0.000 0.912 21 K CB 0.785 33.249 32.500 -0.061 0.000 1.137 21 K HN 0.160 nan 8.250 nan 0.000 0.498 22 S N 0.796 116.461 115.700 -0.057 0.000 2.541 22 S HA 0.415 4.885 4.470 0.000 0.000 0.280 22 S C -2.770 171.783 174.600 -0.078 0.000 1.112 22 S CA -1.418 56.747 58.200 -0.058 0.000 0.925 22 S CB 1.298 64.475 63.200 -0.039 0.000 1.067 22 S HN 0.311 nan 8.310 nan 0.000 0.479 23 P HA 0.273 nan 4.420 nan 0.000 0.269 23 P C -2.654 174.613 177.300 -0.054 0.000 1.263 23 P CA -1.011 62.016 63.100 -0.123 0.000 0.813 23 P CB -0.348 31.273 31.700 -0.131 0.000 0.868 24 P HA 0.136 nan 4.420 nan 0.000 0.269 24 P C -2.560 174.802 177.300 0.105 0.000 1.215 24 P CA -1.514 61.614 63.100 0.046 0.000 0.780 24 P CB -0.769 30.975 31.700 0.074 0.000 0.898 25 P HA 0.150 nan 4.420 nan 0.000 0.268 25 P C -0.646 176.699 177.300 0.074 0.000 1.204 25 P CA 0.237 63.375 63.100 0.063 0.000 0.768 25 P CB 0.230 31.954 31.700 0.041 0.000 0.842 26 L N 3.203 124.451 121.223 0.041 0.000 2.406 26 L HA 0.472 4.812 4.340 0.000 0.000 0.272 26 L C -0.498 176.361 176.870 -0.018 0.000 0.980 26 L CA -0.594 54.220 54.840 -0.043 0.000 0.831 26 L CB 1.576 43.501 42.059 -0.223 0.000 1.253 26 L HN 0.123 nan 8.230 nan 0.000 0.406 27 K N 5.923 126.331 120.400 0.014 0.000 2.263 27 K HA 0.585 4.906 4.320 0.000 0.000 0.272 27 K C -1.299 175.352 176.600 0.084 0.000 1.033 27 K CA -0.373 55.962 56.287 0.080 0.000 0.884 27 K CB 0.634 33.202 32.500 0.112 0.000 1.107 27 K HN 0.694 nan 8.250 nan 0.000 0.460 28 I N 3.884 124.502 120.570 0.080 0.000 2.382 28 I HA 0.310 4.480 4.170 0.000 0.000 0.286 28 I C -0.138 175.887 176.117 -0.154 0.000 1.002 28 I CA -0.701 60.622 61.300 0.038 0.000 1.135 28 I CB 1.864 39.919 38.000 0.091 0.000 1.288 28 I HN 0.639 nan 8.210 nan 0.000 0.448 29 A N 6.333 129.000 122.820 -0.254 0.000 2.293 29 A HA 0.806 5.126 4.320 0.000 0.000 0.302 29 A C -0.371 176.937 177.584 -0.459 0.000 1.119 29 A CA -0.487 51.180 52.037 -0.615 0.000 0.823 29 A CB 1.268 20.012 19.000 -0.427 0.000 1.097 29 A HN 0.613 nan 8.150 nan 0.000 0.491 30 V N -0.816 118.752 119.914 -0.577 0.000 2.680 30 V HA 0.860 4.980 4.120 0.000 0.000 0.309 30 V C 0.353 175.968 176.094 -0.798 0.000 1.052 30 V CA -0.479 61.335 62.300 -0.810 0.000 0.908 30 V CB 0.893 32.245 31.823 -0.784 0.000 1.001 30 V HN 1.733 nan 8.190 nan 0.000 0.431 31 A N 3.189 125.318 122.820 -1.151 0.000 2.466 31 A HA 0.283 4.603 4.320 0.000 0.000 0.238 31 A C 1.156 178.250 177.584 -0.817 0.000 1.074 31 A CA 0.088 51.412 52.037 -1.188 0.000 0.774 31 A CB -0.248 17.489 19.000 -2.105 0.000 1.015 31 A HN 0.987 nan 8.150 nan 0.000 0.498 32 N N 0.506 118.804 118.700 -0.670 0.000 2.223 32 N HA -0.154 4.586 4.740 0.000 0.000 0.185 32 N C 1.336 176.869 175.510 0.039 0.000 1.016 32 N CA 1.575 54.504 53.050 -0.202 0.000 0.863 32 N CB -0.235 38.238 38.487 -0.023 0.000 0.983 32 N HN 0.882 nan 8.380 nan 0.000 0.429 33 W N 0.443 121.855 121.300 0.187 0.000 2.331 33 W HA -0.094 4.566 4.660 0.000 0.000 0.291 33 W C 0.420 177.134 176.519 0.325 0.000 1.214 33 W CA -0.507 56.982 57.345 0.240 0.000 1.228 33 W CB -1.703 27.928 29.460 0.284 0.000 1.135 33 W HN 0.025 nan 8.180 nan 0.000 0.537 34 W N 1.897 123.225 121.300 0.047 0.000 2.381 34 W HA 0.420 5.080 4.660 0.000 0.000 0.321 34 W C 1.125 177.661 176.519 0.027 0.000 1.407 34 W CA -0.243 57.116 57.345 0.024 0.000 1.274 34 W CB -0.378 29.035 29.460 -0.077 0.000 1.310 34 W HN -0.226 nan 8.180 nan 0.000 0.551 35 G N 2.570 111.471 108.800 0.169 0.000 2.616 35 G HA2 -0.008 3.952 3.960 0.000 0.000 0.268 35 G HA3 -0.008 3.952 3.960 0.000 0.000 0.268 35 G C 0.625 175.584 174.900 0.098 0.000 1.213 35 G CA -0.481 44.684 45.100 0.108 0.000 0.926 35 G HN 0.501 nan 8.290 nan 0.000 0.523 36 D N -0.323 120.121 120.400 0.073 0.000 2.264 36 D HA -0.082 4.558 4.640 0.000 0.000 0.208 36 D C 1.863 178.191 176.300 0.048 0.000 0.966 36 D CA 0.823 54.862 54.000 0.065 0.000 0.864 36 D CB 0.396 41.227 40.800 0.050 0.000 0.933 36 D HN 0.353 nan 8.370 nan 0.000 0.499 37 E N 0.554 120.769 120.200 0.025 0.000 2.250 37 E HA -0.049 4.301 4.350 0.000 0.000 0.192 37 E C 1.772 178.366 176.600 -0.011 0.000 0.986 37 E CA 0.379 56.782 56.400 0.004 0.000 0.849 37 E CB 0.063 29.757 29.700 -0.010 0.000 0.797 37 E HN 0.197 nan 8.360 nan 0.000 0.482 38 E N 0.480 120.658 120.200 -0.036 0.000 2.274 38 E HA 0.022 4.372 4.350 0.000 0.000 0.194 38 E C 1.907 178.505 176.600 -0.005 0.000 0.996 38 E CA 0.321 56.639 56.400 -0.137 0.000 0.840 38 E CB -0.052 29.450 29.700 -0.330 0.000 0.772 38 E HN 0.260 nan 8.360 nan 0.000 0.491 39 I N 0.158 120.804 120.570 0.126 0.000 2.480 39 I HA -0.140 4.030 4.170 0.000 0.000 0.251 39 I C 2.244 178.460 176.117 0.164 0.000 1.124 39 I CA 0.662 62.107 61.300 0.241 0.000 1.444 39 I CB 0.014 38.132 38.000 0.195 0.000 1.098 39 I HN 0.005 nan 8.210 nan 0.000 0.428 40 K N 1.217 121.664 120.400 0.079 0.000 2.097 40 K HA -0.201 4.119 4.320 0.000 0.000 0.205 40 K C 1.908 178.522 176.600 0.023 0.000 1.050 40 K CA 1.495 57.799 56.287 0.029 0.000 0.938 40 K CB 0.078 32.584 32.500 0.011 0.000 0.718 40 K HN 0.219 nan 8.250 nan 0.000 0.442 41 E N -0.375 119.853 120.200 0.047 0.000 2.072 41 E HA -0.178 4.172 4.350 0.000 0.000 0.191 41 E C 1.677 178.351 176.600 0.124 0.000 0.985 41 E CA 1.177 57.609 56.400 0.054 0.000 0.801 41 E CB -0.134 29.583 29.700 0.027 0.000 0.750 41 E HN 0.286 nan 8.360 nan 0.000 0.452 42 F N 1.743 121.711 119.950 0.029 0.000 2.134 42 F HA -0.174 4.353 4.527 0.000 0.000 0.299 42 F C 2.065 177.809 175.800 -0.093 0.000 1.097 42 F CA 1.308 59.350 58.000 0.070 0.000 1.264 42 F CB 0.062 39.174 39.000 0.188 0.000 1.001 42 F HN -0.195 nan 8.300 nan 0.000 0.479 43 K N 0.406 120.652 120.400 -0.258 0.000 2.209 43 K HA -0.163 4.157 4.320 0.000 0.000 0.204 43 K C 1.326 177.592 176.600 -0.557 0.000 1.048 43 K CA 0.988 56.816 56.287 -0.766 0.000 0.940 43 K CB -0.535 31.689 32.500 -0.460 0.000 0.729 43 K HN 0.315 nan 8.250 nan 0.000 0.451 44 N N 1.155 119.741 118.700 -0.190 0.000 2.270 44 N HA -0.029 4.711 4.740 0.000 0.000 0.198 44 N C -0.149 175.459 175.510 0.164 0.000 1.117 44 N CA 0.010 53.074 53.050 0.023 0.000 0.845 44 N CB 0.450 38.988 38.487 0.085 0.000 0.980 44 N HN 0.167 nan 8.380 nan 0.000 0.486 45 S N -1.021 114.691 115.700 0.020 0.000 2.614 45 S HA 0.112 4.583 4.470 0.000 0.000 0.265 45 S C 1.508 176.051 174.600 -0.095 0.000 1.303 45 S CA -0.620 57.628 58.200 0.080 0.000 1.000 45 S CB 1.795 65.030 63.200 0.059 0.000 0.935 45 S HN -0.091 nan 8.310 nan 0.000 0.551 46 V N 1.672 121.486 119.914 -0.167 0.000 2.515 46 V HA -0.079 4.041 4.120 0.000 0.000 0.250 46 V C 2.047 178.002 176.094 -0.232 0.000 1.058 46 V CA 1.932 63.964 62.300 -0.446 0.000 1.064 46 V CB -0.741 30.953 31.823 -0.215 0.000 0.675 46 V HN 0.849 nan 8.190 nan 0.000 0.461 47 L N -0.282 120.857 121.223 -0.141 0.000 2.046 47 L HA -0.158 4.182 4.340 0.000 0.000 0.208 47 L C 2.200 178.855 176.870 -0.357 0.000 1.077 47 L CA 2.640 57.351 54.840 -0.214 0.000 0.747 47 L CB -1.075 40.872 42.059 -0.187 0.000 0.896 47 L HN 0.546 nan 8.230 nan 0.000 0.432 48 Y N -1.110 118.855 120.300 -0.558 0.000 2.200 48 Y HA -0.280 4.270 4.550 0.000 0.000 0.290 48 Y C 2.367 178.080 175.900 -0.311 0.000 1.137 48 Y CA 1.949 59.709 58.100 -0.567 0.000 1.163 48 Y CB -0.432 37.612 38.460 -0.693 0.000 0.988 48 Y HN 0.280 nan 8.280 nan 0.000 0.518 49 F N 0.220 120.057 119.950 -0.189 0.000 2.126 49 F HA -0.258 4.269 4.527 0.000 0.000 0.299 49 F C 1.944 177.546 175.800 -0.330 0.000 1.096 49 F CA 1.857 59.735 58.000 -0.203 0.000 1.255 49 F CB -0.349 38.470 39.000 -0.302 0.000 0.997 49 F HN 0.032 nan 8.300 nan 0.000 0.479 50 I N 0.042 120.347 120.570 -0.441 0.000 2.202 50 I HA -0.323 3.847 4.170 0.000 0.000 0.242 50 I C 2.319 178.168 176.117 -0.446 0.000 1.091 50 I CA 1.232 62.145 61.300 -0.645 0.000 1.368 50 I CB -0.533 37.032 38.000 -0.726 0.000 1.058 50 I HN 0.171 nan 8.210 nan 0.000 0.410 51 L N 0.430 121.406 121.223 -0.411 0.000 2.083 51 L HA -0.202 4.138 4.340 0.000 0.000 0.209 51 L C 2.695 179.407 176.870 -0.262 0.000 1.083 51 L CA 1.647 56.307 54.840 -0.299 0.000 0.752 51 L CB -0.644 41.136 42.059 -0.466 0.000 0.899 51 L HN 0.389 nan 8.230 nan 0.000 0.433 52 S N -1.236 114.201 115.700 -0.437 0.000 2.507 52 S HA -0.147 4.323 4.470 0.000 0.000 0.235 52 S C 1.752 176.162 174.600 -0.316 0.000 0.988 52 S CA 0.505 58.480 58.200 -0.374 0.000 0.944 52 S CB -0.146 62.831 63.200 -0.372 0.000 0.762 52 S HN 0.411 nan 8.310 nan 0.000 0.526 53 Q N 0.622 120.205 119.800 -0.361 0.000 2.311 53 Q HA 0.212 4.552 4.340 0.000 0.000 0.203 53 Q C 1.574 177.413 176.000 -0.268 0.000 0.954 53 Q CA 0.700 56.318 55.803 -0.309 0.000 0.885 53 Q CB -0.101 28.466 28.738 -0.285 0.000 0.963 53 Q HN 0.527 nan 8.270 nan 0.000 0.471 54 R N -1.210 119.096 120.500 -0.325 0.000 2.487 54 R HA 0.220 4.560 4.340 0.000 0.000 0.272 54 R C -0.344 175.490 176.300 -0.777 0.000 0.928 54 R CA 0.067 55.845 56.100 -0.536 0.000 1.077 54 R CB 0.992 30.886 30.300 -0.677 0.000 1.265 54 R HN 0.125 nan 8.270 nan 0.000 0.537 55 Y N -0.734 119.467 120.300 -0.165 0.000 2.553 55 Y HA 0.298 4.848 4.550 0.000 0.000 0.347 55 Y C 0.008 175.818 175.900 -0.150 0.000 1.019 55 Y CA -0.815 57.200 58.100 -0.142 0.000 1.032 55 Y CB 1.864 40.228 38.460 -0.160 0.000 1.284 55 Y HN -0.313 nan 8.280 nan 0.000 0.466 56 T N 4.281 118.870 114.554 0.059 0.000 2.747 56 T HA 0.486 4.836 4.350 0.000 0.000 0.301 56 T C -0.006 174.700 174.700 0.011 0.000 0.952 56 T CA -0.273 61.832 62.100 0.008 0.000 0.983 56 T CB -0.513 68.361 68.868 0.010 0.000 0.930 56 T HN 0.303 nan 8.240 nan 0.000 0.494 57 I N 2.743 123.289 120.570 -0.039 0.000 2.440 57 I HA 0.315 4.485 4.170 0.000 0.000 0.294 57 I C 0.650 176.792 176.117 0.043 0.000 0.995 57 I CA -0.380 60.890 61.300 -0.049 0.000 1.306 57 I CB 1.304 39.165 38.000 -0.232 0.000 1.407 57 I HN 0.412 nan 8.210 nan 0.000 0.501 58 T N 6.657 121.254 114.554 0.071 0.000 2.840 58 T HA 0.483 4.833 4.350 0.000 0.000 0.287 58 T C -0.827 173.967 174.700 0.156 0.000 0.991 58 T CA -0.361 61.810 62.100 0.118 0.000 0.964 58 T CB 1.176 70.109 68.868 0.108 0.000 0.954 58 T HN 0.176 nan 8.240 nan 0.000 0.438 59 L N 6.202 127.530 121.223 0.174 0.000 2.322 59 L HA 0.638 4.978 4.340 0.000 0.000 0.281 59 L C -0.213 176.731 176.870 0.123 0.000 1.014 59 L CA -0.216 54.706 54.840 0.138 0.000 0.815 59 L CB 0.668 42.847 42.059 0.199 0.000 1.247 59 L HN 0.786 nan 8.230 nan 0.000 0.421 60 H N 2.637 121.725 119.070 0.031 0.000 2.966 60 H HA 0.372 4.928 4.556 0.000 0.000 0.330 60 H C -1.384 173.927 175.328 -0.029 0.000 1.292 60 H CA -0.834 55.220 56.048 0.011 0.000 1.127 60 H CB 1.779 31.549 29.762 0.013 0.000 1.863 60 H HN 0.620 nan 8.280 nan 0.000 0.543 61 Q N 0.667 120.519 119.800 0.086 0.000 2.106 61 Q HA 0.144 4.484 4.340 0.000 0.000 0.273 61 Q C -0.822 175.255 176.000 0.128 0.000 0.853 61 Q CA -0.323 55.477 55.803 -0.004 0.000 1.118 61 Q CB 0.399 29.125 28.738 -0.020 0.000 1.240 61 Q HN 0.437 nan 8.270 nan 0.000 0.445 62 N N 1.566 120.509 118.700 0.405 0.000 2.527 62 N HA 0.174 4.914 4.740 0.000 0.000 0.236 62 N C -2.028 173.585 175.510 0.172 0.000 0.999 62 N CA -1.749 51.423 53.050 0.203 0.000 0.935 62 N CB 1.442 39.973 38.487 0.073 0.000 1.132 62 N HN 0.161 nan 8.380 nan 0.000 0.511 63 P HA 0.006 nan 4.420 nan 0.000 0.244 63 P C -0.019 177.317 177.300 0.061 0.000 1.211 63 P CA 0.730 63.862 63.100 0.053 0.000 0.760 63 P CB 0.239 31.948 31.700 0.016 0.000 0.961 64 N N -0.530 118.212 118.700 0.070 0.000 2.325 64 N HA 0.013 4.753 4.740 0.000 0.000 0.182 64 N C 0.522 176.107 175.510 0.126 0.000 1.088 64 N CA -0.099 53.000 53.050 0.083 0.000 0.879 64 N CB 0.323 38.843 38.487 0.055 0.000 0.983 64 N HN 0.185 nan 8.380 nan 0.000 0.471 65 E N 0.990 121.238 120.200 0.080 0.000 2.130 65 E HA 0.093 4.444 4.350 0.000 0.000 0.284 65 E C -0.788 175.933 176.600 0.202 0.000 1.018 65 E CA -0.609 55.827 56.400 0.060 0.000 0.817 65 E CB 0.421 29.960 29.700 -0.267 0.000 1.078 65 E HN -0.018 nan 8.360 nan 0.000 0.396 66 F N 2.528 122.467 119.950 -0.019 0.000 2.612 66 F HA -0.013 4.514 4.527 0.000 0.000 0.389 66 F C 0.606 176.427 175.800 0.035 0.000 1.055 66 F CA 0.467 58.472 58.000 0.009 0.000 1.232 66 F CB 0.482 39.481 39.000 -0.002 0.000 1.044 66 F HN 0.248 nan 8.300 nan 0.000 0.560 67 S N 2.428 118.207 115.700 0.132 0.000 2.671 67 S HA 0.311 4.781 4.470 0.000 0.000 0.299 67 S C 0.453 175.091 174.600 0.064 0.000 1.116 67 S CA -0.885 57.396 58.200 0.134 0.000 0.912 67 S CB 1.892 65.194 63.200 0.170 0.000 1.130 67 S HN 0.534 nan 8.310 nan 0.000 0.501 68 D N 0.245 120.674 120.400 0.049 0.000 2.213 68 D HA 0.186 4.826 4.640 0.000 0.000 0.205 68 D C 0.117 176.416 176.300 -0.003 0.000 0.961 68 D CA 1.101 55.107 54.000 0.010 0.000 0.853 68 D CB 0.198 40.984 40.800 -0.022 0.000 0.967 68 D HN 0.249 nan 8.370 nan 0.000 0.496 69 L N -0.242 120.988 121.223 0.012 0.000 2.518 69 L HA 0.433 4.773 4.340 0.000 0.000 0.257 69 L C -1.146 175.717 176.870 -0.011 0.000 0.980 69 L CA -0.909 53.931 54.840 -0.000 0.000 0.837 69 L CB 3.165 45.247 42.059 0.038 0.000 1.410 69 L HN -0.394 nan 8.230 nan 0.000 0.410 70 V N 1.238 121.108 119.914 -0.074 0.000 2.531 70 V HA 0.469 4.589 4.120 0.000 0.000 0.301 70 V C -0.898 175.091 176.094 -0.176 0.000 1.034 70 V CA -0.403 61.825 62.300 -0.122 0.000 0.865 70 V CB 1.862 33.592 31.823 -0.154 0.000 0.995 70 V HN 0.394 nan 8.190 nan 0.000 0.424 71 F N 2.572 122.308 119.950 -0.356 0.000 2.404 71 F HA 0.819 5.346 4.527 0.000 0.000 0.339 71 F C 0.928 176.370 175.800 -0.597 0.000 1.105 71 F CA 0.231 58.003 58.000 -0.380 0.000 1.087 71 F CB 2.049 40.636 39.000 -0.689 0.000 1.143 71 F HN 0.651 nan 8.300 nan 0.000 0.491 72 G N 1.623 110.505 108.800 0.136 0.000 2.827 72 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 72 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 72 G C -2.130 173.207 174.900 0.729 0.000 1.362 72 G CA -0.768 44.562 45.100 0.383 0.000 0.809 72 G HN 0.501 nan 8.290 nan 0.000 0.522 73 N N 0.075 119.421 118.700 1.077 0.000 2.777 73 N HA 0.384 5.124 4.740 0.000 0.000 0.260 73 N C -2.945 173.092 175.510 0.878 0.000 1.113 73 N CA -0.883 52.599 53.050 0.720 0.000 0.996 73 N CB 2.156 40.880 38.487 0.395 0.000 1.584 73 N HN 0.204 nan 8.380 nan 0.000 0.573 86 N N -0.824 117.859 118.700 -0.028 0.000 2.299 86 N HA 0.399 5.139 4.740 0.000 0.000 0.246 86 N C -0.981 174.527 175.510 -0.004 0.000 1.254 86 N CA 0.065 53.128 53.050 0.021 0.000 0.879 86 N CB 1.113 39.568 38.487 -0.053 0.000 1.214 86 N HN 0.518 nan 8.380 nan 0.000 0.510 87 A N 0.922 123.737 122.820 -0.007 0.000 2.286 87 A HA 0.378 4.698 4.320 0.000 0.000 0.286 87 A C -0.008 177.629 177.584 0.088 0.000 1.097 87 A CA -0.315 51.711 52.037 -0.019 0.000 0.821 87 A CB 0.596 19.554 19.000 -0.070 0.000 1.076 87 A HN 0.167 nan 8.150 nan 0.000 0.490 88 K N 1.264 121.711 120.400 0.078 0.000 2.412 88 K HA 0.205 4.525 4.320 0.000 0.000 0.284 88 K C -0.367 176.314 176.600 0.136 0.000 1.046 88 K CA 0.510 56.895 56.287 0.164 0.000 0.999 88 K CB 0.491 33.090 32.500 0.164 0.000 0.941 88 K HN 0.562 nan 8.250 nan 0.000 0.474 89 R N 1.817 122.437 120.500 0.199 0.000 2.346 89 R HA 0.357 4.697 4.340 0.000 0.000 0.311 89 R C -0.785 175.731 176.300 0.361 0.000 0.983 89 R CA -0.779 55.420 56.100 0.165 0.000 0.880 89 R CB 1.353 31.640 30.300 -0.022 0.000 1.100 89 R HN 0.237 nan 8.270 nan 0.000 0.453 90 V N 4.395 124.436 119.914 0.211 0.000 2.409 90 V HA 0.238 4.358 4.120 0.000 0.000 0.291 90 V C -0.609 175.579 176.094 0.156 0.000 1.020 90 V CA -0.813 61.561 62.300 0.123 0.000 0.848 90 V CB 1.180 32.713 31.823 -0.484 0.000 0.990 90 V HN 0.574 nan 8.190 nan 0.000 0.430 91 F N 6.498 126.359 119.950 -0.148 0.000 2.467 91 F HA 0.562 5.089 4.527 0.000 0.000 0.362 91 F C -0.757 175.090 175.800 0.079 0.000 1.090 91 F CA -0.230 57.398 58.000 -0.621 0.000 1.202 91 F CB 0.388 38.807 39.000 -0.967 0.000 1.113 91 F HN 0.549 nan 8.300 nan 0.000 0.541 92 Y N 5.352 125.308 120.300 -0.573 0.000 2.358 92 Y HA 0.464 5.014 4.550 0.000 0.000 0.324 92 Y C -1.138 174.543 175.900 -0.365 0.000 1.123 92 Y CA -0.498 57.469 58.100 -0.222 0.000 1.067 92 Y CB 1.312 40.011 38.460 0.398 0.000 1.230 92 Y HN 0.773 nan 8.280 nan 0.000 0.429 93 T N 2.516 116.590 114.554 -0.801 0.000 2.821 93 T HA 0.491 4.841 4.350 0.000 0.000 0.306 93 T C 0.409 174.890 174.700 -0.366 0.000 1.313 93 T CA -0.037 61.724 62.100 -0.565 0.000 1.012 93 T CB 1.235 69.847 68.868 -0.427 0.000 1.298 93 T HN 0.857 nan 8.240 nan 0.000 0.502 94 G N 0.982 109.646 108.800 -0.227 0.000 2.887 94 G HA2 0.200 4.160 3.960 0.000 0.000 0.211 94 G HA3 0.200 4.160 3.960 0.000 0.000 0.211 94 G C 0.312 175.270 174.900 0.097 0.000 1.152 94 G CA -0.029 45.029 45.100 -0.069 0.000 0.769 94 G HN 0.623 nan 8.290 nan 0.000 0.541 95 E N 0.805 121.035 120.200 0.050 0.000 2.392 95 E HA 0.016 4.366 4.350 0.000 0.000 0.256 95 E C -0.343 176.223 176.600 -0.057 0.000 1.145 95 E CA -0.479 55.943 56.400 0.037 0.000 0.929 95 E CB 0.620 30.333 29.700 0.023 0.000 0.998 95 E HN 0.080 nan 8.360 nan 0.000 0.442 96 N N 2.056 120.467 118.700 -0.482 0.000 3.050 96 N HA -0.062 4.678 4.740 0.000 0.000 0.289 96 N C -0.964 174.461 175.510 -0.141 0.000 1.209 96 N CA 0.245 52.706 53.050 -0.981 0.000 1.154 96 N CB -0.204 37.513 38.487 -1.284 0.000 1.444 96 N HN 0.389 nan 8.380 nan 0.000 0.529 97 E N 0.746 121.115 120.200 0.282 0.000 2.241 97 E HA 0.287 4.637 4.350 0.000 0.000 0.263 97 E C -0.957 175.868 176.600 0.375 0.000 0.882 97 E CA -0.614 55.965 56.400 0.300 0.000 0.769 97 E CB 0.866 30.733 29.700 0.278 0.000 1.185 97 E HN 0.185 nan 8.360 nan 0.000 0.415 98 S N 4.624 120.416 115.700 0.154 0.000 2.576 98 S HA 0.262 4.732 4.470 0.000 0.000 0.276 98 S C -2.278 172.101 174.600 -0.368 0.000 1.339 98 S CA -0.949 57.195 58.200 -0.094 0.000 1.039 98 S CB 0.579 63.715 63.200 -0.107 0.000 0.902 98 S HN 0.493 nan 8.310 nan 0.000 0.516 99 P HA 0.146 nan 4.420 nan 0.000 0.271 99 P C -0.694 176.036 177.300 -0.950 0.000 1.218 99 P CA -0.330 61.966 63.100 -1.340 0.000 0.780 99 P CB 0.216 31.098 31.700 -1.363 0.000 0.901 100 N N 1.540 119.779 118.700 -0.768 0.000 2.469 100 N HA 0.168 4.908 4.740 0.000 0.000 0.239 100 N C -0.014 175.378 175.510 -0.196 0.000 1.053 100 N CA -0.351 52.521 53.050 -0.296 0.000 0.937 100 N CB -0.127 38.310 38.487 -0.082 0.000 1.163 100 N HN 0.197 nan 8.380 nan 0.000 0.509 101 F N 1.789 121.776 119.950 0.063 0.000 2.802 101 F HA 0.096 4.623 4.527 0.000 0.000 0.300 101 F C 1.749 177.617 175.800 0.114 0.000 1.168 101 F CA -0.012 58.065 58.000 0.128 0.000 1.433 101 F CB -0.015 39.114 39.000 0.216 0.000 1.115 101 F HN 0.581 nan 8.300 nan 0.000 0.582 102 N N 0.132 118.957 118.700 0.208 0.000 2.250 102 N HA -0.017 4.723 4.740 0.000 0.000 0.181 102 N C 1.921 177.494 175.510 0.104 0.000 1.017 102 N CA 1.037 54.173 53.050 0.145 0.000 0.866 102 N CB -0.206 38.334 38.487 0.088 0.000 0.985 102 N HN 0.322 nan 8.380 nan 0.000 0.429 103 L N -0.815 120.433 121.223 0.042 0.000 2.249 103 L HA 0.155 4.496 4.340 0.000 0.000 0.207 103 L C -0.075 176.583 176.870 -0.353 0.000 1.090 103 L CA 0.489 55.230 54.840 -0.166 0.000 0.802 103 L CB -0.017 41.897 42.059 -0.242 0.000 0.947 103 L HN -0.062 nan 8.230 nan 0.000 0.453 104 F N -0.323 119.672 119.950 0.075 0.000 2.482 104 F HA 0.212 4.739 4.527 0.000 0.000 0.331 104 F C 1.149 177.041 175.800 0.152 0.000 1.115 104 F CA -0.822 57.248 58.000 0.117 0.000 0.955 104 F CB 1.163 40.232 39.000 0.115 0.000 1.136 104 F HN -0.123 nan 8.300 nan 0.000 0.452 105 D N 1.721 122.294 120.400 0.287 0.000 2.144 105 D HA -0.135 4.505 4.640 0.000 0.000 0.200 105 D C -0.228 175.806 176.300 -0.443 0.000 0.978 105 D CA 1.803 55.809 54.000 0.009 0.000 0.833 105 D CB 0.166 41.002 40.800 0.060 0.000 0.961 105 D HN 0.351 nan 8.370 nan 0.000 0.470 106 Y N -0.772 119.704 120.300 0.294 0.000 2.605 106 Y HA 0.560 5.110 4.550 0.000 0.000 0.343 106 Y C -0.227 175.914 175.900 0.401 0.000 1.036 106 Y CA -1.122 57.145 58.100 0.280 0.000 1.065 106 Y CB 2.277 40.762 38.460 0.042 0.000 1.288 106 Y HN -0.193 nan 8.280 nan 0.000 0.481 107 A N 1.611 124.833 122.820 0.669 0.000 2.574 107 A HA 0.807 5.127 4.320 0.000 0.000 0.297 107 A C -1.862 175.957 177.584 0.392 0.000 1.062 107 A CA -0.573 51.794 52.037 0.550 0.000 0.686 107 A CB 1.106 20.386 19.000 0.466 0.000 1.285 107 A HN 0.662 nan 8.150 nan 0.000 0.403 108 I N 1.924 122.689 120.570 0.324 0.000 2.410 108 I HA 0.624 4.794 4.170 0.000 0.000 0.286 108 I C 0.670 176.918 176.117 0.220 0.000 1.009 108 I CA -0.071 61.291 61.300 0.102 0.000 1.111 108 I CB 1.970 40.154 38.000 0.306 0.000 1.262 108 I HN 0.883 nan 8.210 nan 0.000 0.443 109 G N 4.020 112.902 108.800 0.138 0.000 2.947 109 G HA2 0.406 4.366 3.960 0.000 0.000 0.293 109 G HA3 0.406 4.366 3.960 0.000 0.000 0.293 109 G C -0.371 174.701 174.900 0.287 0.000 1.243 109 G CA -0.413 44.877 45.100 0.316 0.000 0.802 109 G HN 0.503 nan 8.290 nan 0.000 0.560 110 F N -1.085 119.089 119.950 0.374 0.000 2.727 110 F HA 0.435 4.962 4.527 0.000 0.000 0.302 110 F C 0.192 176.204 175.800 0.354 0.000 1.107 110 F CA -0.680 57.517 58.000 0.328 0.000 1.277 110 F CB -0.011 39.214 39.000 0.375 0.000 1.079 110 F HN 0.060 nan 8.300 nan 0.000 0.594 111 D N 2.882 122.920 120.400 -0.602 0.000 2.449 111 D HA -0.055 4.585 4.640 0.000 0.000 0.236 111 D C -0.111 176.226 176.300 0.062 0.000 1.149 111 D CA 0.547 54.367 54.000 -0.299 0.000 0.878 111 D CB 0.678 41.172 40.800 -0.510 0.000 1.198 111 D HN 0.470 nan 8.370 nan 0.000 0.446 112 E N 1.460 121.729 120.200 0.115 0.000 1.892 112 E HA 0.230 4.580 4.350 0.000 0.000 0.271 112 E C -0.331 176.296 176.600 0.047 0.000 1.146 112 E CA -0.109 56.389 56.400 0.164 0.000 1.096 112 E CB 0.381 30.206 29.700 0.208 0.000 1.155 112 E HN 0.245 nan 8.360 nan 0.000 0.458 113 L N 1.252 122.478 121.223 0.005 0.000 2.388 113 L HA 0.537 4.877 4.340 0.000 0.000 0.264 113 L C -1.496 175.396 176.870 0.037 0.000 0.998 113 L CA -0.864 53.907 54.840 -0.115 0.000 0.817 113 L CB 2.195 44.001 42.059 -0.421 0.000 1.338 113 L HN 0.050 nan 8.230 nan 0.000 0.414 114 D N 3.090 123.494 120.400 0.007 0.000 2.471 114 D HA 0.263 4.903 4.640 0.000 0.000 0.245 114 D C -1.218 175.139 176.300 0.095 0.000 1.116 114 D CA -0.112 53.951 54.000 0.105 0.000 0.853 114 D CB 1.249 42.087 40.800 0.063 0.000 1.123 114 D HN 0.395 nan 8.370 nan 0.000 0.540 115 F N 4.971 124.912 119.950 -0.015 0.000 2.818 115 F HA 0.329 4.856 4.527 0.000 0.000 0.369 115 F C 0.732 176.481 175.800 -0.085 0.000 1.327 115 F CA -0.737 57.170 58.000 -0.156 0.000 1.211 115 F CB -1.105 37.663 39.000 -0.387 0.000 1.036 115 F HN 0.343 nan 8.300 nan 0.000 0.510 116 N N 0.655 119.465 118.700 0.184 0.000 1.194 116 N HA -0.318 4.423 4.740 0.000 0.000 0.131 116 N C 0.657 176.226 175.510 0.099 0.000 0.688 116 N CA 2.017 55.123 53.050 0.093 0.000 0.927 116 N CB -0.776 37.735 38.487 0.040 0.000 1.224 116 N HN 0.287 nan 8.380 nan 0.000 0.529 117 D N 1.338 121.757 120.400 0.031 0.000 2.349 117 D HA 0.027 4.667 4.640 0.000 0.000 0.224 117 D C 1.470 177.867 176.300 0.162 0.000 1.029 117 D CA 0.407 54.463 54.000 0.094 0.000 0.879 117 D CB -0.066 40.760 40.800 0.043 0.000 0.906 117 D HN 0.331 nan 8.370 nan 0.000 0.528 118 R N -0.580 119.888 120.500 -0.053 0.000 2.276 118 R HA 0.024 4.364 4.340 0.000 0.000 0.196 118 R C -0.000 176.571 176.300 0.452 0.000 0.961 118 R CA 0.173 56.199 56.100 -0.124 0.000 1.024 118 R CB 0.416 30.108 30.300 -1.013 0.000 0.940 118 R HN 0.119 nan 8.270 nan 0.000 0.480 119 Y N 0.290 120.832 120.300 0.402 0.000 2.457 119 Y HA 0.424 4.974 4.550 0.000 0.000 0.343 119 Y C -1.698 174.231 175.900 0.048 0.000 0.994 119 Y CA -1.840 56.478 58.100 0.364 0.000 1.031 119 Y CB 1.550 40.209 38.460 0.332 0.000 1.246 119 Y HN -0.174 nan 8.280 nan 0.000 0.449 120 L N 6.384 126.834 121.223 -1.288 0.000 2.409 120 L HA 0.617 4.957 4.340 0.000 0.000 0.272 120 L C -1.273 174.894 176.870 -1.171 0.000 0.980 120 L CA -0.739 53.324 54.840 -1.294 0.000 0.826 120 L CB 1.748 42.722 42.059 -1.808 0.000 1.268 120 L HN 0.749 nan 8.230 nan 0.000 0.407 121 R N 5.564 125.649 120.500 -0.692 0.000 2.216 121 R HA 0.581 4.921 4.340 0.000 0.000 0.332 121 R C -0.949 175.211 176.300 -0.234 0.000 1.056 121 R CA -0.135 55.784 56.100 -0.301 0.000 0.901 121 R CB 0.527 30.822 30.300 -0.007 0.000 1.039 121 R HN 0.867 nan 8.270 nan 0.000 0.456 122 M N 7.574 127.089 119.600 -0.142 0.000 1.988 122 M HA 0.357 4.837 4.480 0.000 0.000 0.243 122 M C -2.527 173.744 176.300 -0.047 0.000 0.897 122 M CA -2.063 53.151 55.300 -0.143 0.000 0.935 122 M CB 1.617 34.163 32.600 -0.089 0.000 1.956 122 M HN 0.437 nan 8.290 nan 0.000 0.389 123 P HA 0.075 nan 4.420 nan 0.000 0.270 123 P C 0.631 177.860 177.300 -0.118 0.000 1.223 123 P CA -0.246 62.797 63.100 -0.095 0.000 0.785 123 P CB 0.767 32.321 31.700 -0.244 0.000 0.923 124 L N 0.841 122.069 121.223 0.009 0.000 2.265 124 L HA -0.198 4.142 4.340 0.000 0.000 0.215 124 L C 2.189 179.134 176.870 0.124 0.000 1.117 124 L CA 1.250 56.125 54.840 0.059 0.000 0.782 124 L CB -0.798 41.277 42.059 0.028 0.000 0.914 124 L HN 0.528 nan 8.230 nan 0.000 0.441 125 Y N -2.726 117.671 120.300 0.163 0.000 2.403 125 Y HA -0.293 4.257 4.550 0.000 0.000 0.291 125 Y C 2.303 178.332 175.900 0.215 0.000 1.143 125 Y CA 0.872 59.089 58.100 0.195 0.000 1.257 125 Y CB -1.238 37.412 38.460 0.317 0.000 0.984 125 Y HN 0.060 nan 8.280 nan 0.000 0.550 126 Y N 1.550 121.821 120.300 -0.048 0.000 2.263 126 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 126 Y C 2.124 178.058 175.900 0.056 0.000 1.130 126 Y CA 1.527 59.628 58.100 0.002 0.000 1.179 126 Y CB -0.532 37.836 38.460 -0.153 0.000 0.998 126 Y HN 0.349 nan 8.280 nan 0.000 0.532 127 D N -0.624 119.870 120.400 0.156 0.000 2.178 127 D HA -0.175 4.465 4.640 0.000 0.000 0.202 127 D C 2.203 178.570 176.300 0.112 0.000 0.974 127 D CA 0.903 54.981 54.000 0.131 0.000 0.841 127 D CB -0.010 40.910 40.800 0.200 0.000 0.953 127 D HN 0.063 nan 8.370 nan 0.000 0.478 128 R N -0.049 120.513 120.500 0.104 0.000 2.090 128 R HA 0.071 4.411 4.340 0.000 0.000 0.228 128 R C 2.157 178.392 176.300 -0.107 0.000 1.110 128 R CA 0.942 57.080 56.100 0.063 0.000 0.973 128 R CB -0.611 29.723 30.300 0.057 0.000 0.869 128 R HN 0.267 nan 8.270 nan 0.000 0.440 129 L N -0.489 120.610 121.223 -0.208 0.000 2.046 129 L HA -0.202 4.138 4.340 0.000 0.000 0.208 129 L C 2.396 178.749 176.870 -0.862 0.000 1.077 129 L CA 1.850 56.364 54.840 -0.542 0.000 0.747 129 L CB -0.656 40.914 42.059 -0.814 0.000 0.896 129 L HN 0.393 nan 8.230 nan 0.000 0.432 130 H N -0.770 117.800 119.070 -0.834 0.000 2.319 130 H HA -0.221 4.335 4.556 0.000 0.000 0.299 130 H C 2.300 177.336 175.328 -0.488 0.000 1.092 130 H CA 2.061 57.797 56.048 -0.520 0.000 1.302 130 H CB -0.087 29.497 29.762 -0.297 0.000 1.373 130 H HN 0.312 nan 8.280 nan 0.000 0.497 131 H N 0.287 119.126 119.070 -0.385 0.000 2.389 131 H HA -0.042 4.514 4.556 0.000 0.000 0.299 131 H C 2.088 177.190 175.328 -0.377 0.000 1.081 131 H CA 1.299 57.100 56.048 -0.411 0.000 1.345 131 H CB 0.217 29.833 29.762 -0.243 0.000 1.393 131 H HN 0.287 nan 8.280 nan 0.000 0.520 132 K N 0.870 121.084 120.400 -0.310 0.000 2.097 132 K HA 0.002 4.322 4.320 0.000 0.000 0.205 132 K C 2.300 178.768 176.600 -0.220 0.000 1.050 132 K CA 0.907 56.952 56.287 -0.404 0.000 0.938 132 K CB -0.518 31.635 32.500 -0.579 0.000 0.718 132 K HN 0.214 nan 8.250 nan 0.000 0.442 133 A N 1.825 124.465 122.820 -0.300 0.000 1.908 133 A HA -0.208 4.112 4.320 0.000 0.000 0.218 133 A C 2.095 179.558 177.584 -0.202 0.000 1.181 133 A CA 1.688 53.532 52.037 -0.321 0.000 0.627 133 A CB -0.394 18.131 19.000 -0.793 0.000 0.818 133 A HN 0.400 nan 8.150 nan 0.000 0.445 134 E N 0.145 120.221 120.200 -0.206 0.000 2.077 134 E HA -0.159 4.191 4.350 0.000 0.000 0.193 134 E C 2.328 178.934 176.600 0.011 0.000 0.989 134 E CA 1.481 57.864 56.400 -0.029 0.000 0.800 134 E CB -0.288 29.340 29.700 -0.121 0.000 0.746 134 E HN 0.789 nan 8.360 nan 0.000 0.452 135 S N 0.428 116.127 115.700 -0.003 0.000 2.469 135 S HA -0.073 4.397 4.470 0.000 0.000 0.238 135 S C 1.871 176.574 174.600 0.172 0.000 0.998 135 S CA 0.623 58.889 58.200 0.110 0.000 0.957 135 S CB 0.064 63.334 63.200 0.118 0.000 0.764 135 S HN 0.032 nan 8.310 nan 0.000 0.514 136 V N 2.041 121.998 119.914 0.073 0.000 3.647 136 V HA 0.241 4.361 4.120 0.000 0.000 0.279 136 V C 0.726 176.835 176.094 0.026 0.000 1.314 136 V CA 0.180 62.480 62.300 0.001 0.000 1.125 136 V CB -0.683 31.175 31.823 0.060 0.000 0.907 136 V HN 0.512 nan 8.190 nan 0.000 0.434 137 N N 2.715 121.452 118.700 0.061 0.000 2.968 137 N HA 0.115 4.855 4.740 0.000 0.000 0.271 137 N C -0.988 174.548 175.510 0.043 0.000 1.174 137 N CA 0.215 53.306 53.050 0.068 0.000 1.096 137 N CB -0.141 38.405 38.487 0.097 0.000 1.403 137 N HN 0.309 nan 8.380 nan 0.000 0.522 138 D N 0.443 120.865 120.400 0.036 0.000 2.931 138 D HA 0.032 4.672 4.640 0.000 0.000 0.215 138 D C 0.788 177.121 176.300 0.056 0.000 1.297 138 D CA -0.302 53.719 54.000 0.035 0.000 0.892 138 D CB 1.149 42.018 40.800 0.116 0.000 1.642 138 D HN 0.335 nan 8.370 nan 0.000 0.560 139 T N -0.209 114.395 114.554 0.082 0.000 2.996 139 T HA -0.132 4.218 4.350 0.000 0.000 0.271 139 T C 1.276 176.046 174.700 0.118 0.000 1.126 139 T CA 1.817 63.993 62.100 0.127 0.000 1.103 139 T CB -0.425 68.582 68.868 0.232 0.000 0.870 139 T HN 0.405 nan 8.240 nan 0.000 0.528 140 T N -1.617 113.021 114.554 0.140 0.000 3.129 140 T HA 0.682 5.032 4.350 0.000 0.000 0.267 140 T C 0.582 175.358 174.700 0.126 0.000 1.018 140 T CA -0.172 62.014 62.100 0.143 0.000 0.903 140 T CB 0.014 68.998 68.868 0.193 0.000 1.067 140 T HN 0.543 nan 8.240 nan 0.000 0.549 141 A N 3.196 126.028 122.820 0.021 0.000 2.354 141 A HA 0.599 4.919 4.320 0.000 0.000 0.269 141 A C -0.904 176.533 177.584 -0.244 0.000 1.109 141 A CA -1.615 50.285 52.037 -0.229 0.000 0.800 141 A CB 0.684 19.472 19.000 -0.353 0.000 1.045 141 A HN 0.231 nan 8.150 nan 0.000 0.489 142 P HA -0.008 nan 4.420 nan 0.000 0.236 142 P C -0.512 176.441 177.300 -0.578 0.000 1.177 142 P CA 1.058 63.855 63.100 -0.504 0.000 0.773 142 P CB 0.040 31.334 31.700 -0.677 0.000 0.878 143 Y N -0.049 120.125 120.300 -0.209 0.000 2.393 143 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 143 Y C 0.718 176.580 175.900 -0.062 0.000 0.988 143 Y CA -1.307 56.737 58.100 -0.093 0.000 1.078 143 Y CB 1.512 39.969 38.460 -0.004 0.000 1.203 143 Y HN -0.392 nan 8.280 nan 0.000 0.453 144 K N 3.015 123.491 120.400 0.127 0.000 2.130 144 K HA 0.536 4.857 4.320 0.000 0.000 0.268 144 K C -1.200 175.442 176.600 0.069 0.000 0.983 144 K CA -0.385 55.943 56.287 0.069 0.000 0.893 144 K CB 0.974 33.497 32.500 0.038 0.000 1.066 144 K HN 0.566 nan 8.250 nan 0.000 0.450 145 L N 2.499 123.759 121.223 0.063 0.000 2.296 145 L HA 0.396 4.736 4.340 0.000 0.000 0.286 145 L C 0.403 177.308 176.870 0.058 0.000 1.023 145 L CA -0.889 53.991 54.840 0.068 0.000 0.812 145 L CB 1.500 43.615 42.059 0.094 0.000 1.223 145 L HN 0.487 nan 8.230 nan 0.000 0.421 146 K N 2.000 122.429 120.400 0.049 0.000 2.550 146 K HA -0.040 4.280 4.320 0.000 0.000 0.280 146 K C -0.601 176.026 176.600 0.047 0.000 0.987 146 K CA -0.235 56.075 56.287 0.039 0.000 1.048 146 K CB 0.438 32.955 32.500 0.029 0.000 0.879 146 K HN 0.454 nan 8.250 nan 0.000 0.491 147 D N 3.407 123.829 120.400 0.037 0.000 2.443 147 D HA -0.002 4.639 4.640 0.000 0.000 0.239 147 D C 0.137 176.458 176.300 0.035 0.000 1.136 147 D CA 0.646 54.668 54.000 0.037 0.000 0.879 147 D CB 0.307 41.125 40.800 0.029 0.000 1.195 147 D HN 0.588 nan 8.370 nan 0.000 0.443 148 N N -0.456 118.267 118.700 0.038 0.000 2.829 148 N HA -0.173 4.567 4.740 0.000 0.000 0.250 148 N C -0.518 175.012 175.510 0.033 0.000 1.090 148 N CA 0.903 53.971 53.050 0.031 0.000 0.781 148 N CB -1.737 36.762 38.487 0.020 0.000 1.124 148 N HN 0.502 nan 8.380 nan 0.000 0.559 149 S N -0.645 115.086 115.700 0.053 0.000 2.687 149 S HA 0.567 5.037 4.470 0.000 0.000 0.283 149 S C 1.415 176.057 174.600 0.070 0.000 1.170 149 S CA -0.803 57.432 58.200 0.059 0.000 1.008 149 S CB 2.195 65.447 63.200 0.088 0.000 1.026 149 S HN 0.071 nan 8.310 nan 0.000 0.541 150 L N 0.839 122.089 121.223 0.046 0.000 2.021 150 L HA -0.088 4.252 4.340 0.000 0.000 0.215 150 L C 1.919 178.794 176.870 0.009 0.000 1.074 150 L CA 1.972 56.810 54.840 -0.004 0.000 0.760 150 L CB -1.436 40.580 42.059 -0.072 0.000 0.889 150 L HN 0.852 nan 8.230 nan 0.000 0.433 151 Y N -0.950 119.434 120.300 0.140 0.000 2.639 151 Y HA 0.028 4.578 4.550 0.000 0.000 0.297 151 Y C 2.193 178.145 175.900 0.087 0.000 1.151 151 Y CA 0.693 58.870 58.100 0.129 0.000 1.335 151 Y CB -0.498 38.026 38.460 0.106 0.000 0.994 151 Y HN 0.324 nan 8.280 nan 0.000 0.548 152 A N -0.957 121.975 122.820 0.187 0.000 2.252 152 A HA 0.154 4.474 4.320 0.000 0.000 0.213 152 A C 1.859 179.497 177.584 0.089 0.000 1.188 152 A CA -0.006 52.106 52.037 0.125 0.000 0.863 152 A CB -0.451 18.610 19.000 0.102 0.000 0.893 152 A HN 0.417 nan 8.150 nan 0.000 0.495 153 L N -0.178 121.093 121.223 0.079 0.000 2.083 153 L HA -0.105 4.235 4.340 0.000 0.000 0.209 153 L C 0.762 177.667 176.870 0.060 0.000 1.083 153 L CA 0.946 55.820 54.840 0.057 0.000 0.752 153 L CB -0.546 41.538 42.059 0.042 0.000 0.899 153 L HN 0.249 nan 8.230 nan 0.000 0.433 154 K N 0.594 121.038 120.400 0.073 0.000 2.219 154 K HA 0.125 4.445 4.320 0.000 0.000 0.258 154 K C 0.141 176.776 176.600 0.059 0.000 1.008 154 K CA -0.607 55.721 56.287 0.068 0.000 0.928 154 K CB 0.479 33.026 32.500 0.080 0.000 0.983 154 K HN -0.187 nan 8.250 nan 0.000 0.484 155 K N 3.059 123.489 120.400 0.050 0.000 2.401 155 K HA 0.119 4.439 4.320 0.000 0.000 0.278 155 K C -2.001 174.610 176.600 0.018 0.000 1.018 155 K CA -1.251 55.063 56.287 0.045 0.000 0.981 155 K CB 0.207 32.738 32.500 0.051 0.000 0.933 155 K HN 0.534 nan 8.250 nan 0.000 0.477 156 P HA 0.128 nan 4.420 nan 0.000 0.279 156 P C -0.232 176.900 177.300 -0.279 0.000 1.276 156 P CA -0.496 62.559 63.100 -0.075 0.000 0.801 156 P CB 0.931 32.612 31.700 -0.031 0.000 1.127 157 S N -1.114 114.425 115.700 -0.268 0.000 2.730 157 S HA 0.311 4.781 4.470 0.000 0.000 0.284 157 S C 0.392 174.669 174.600 -0.539 0.000 1.153 157 S CA -0.448 57.533 58.200 -0.364 0.000 0.995 157 S CB 0.141 63.302 63.200 -0.066 0.000 1.058 157 S HN 0.496 nan 8.310 nan 0.000 0.552 158 H N 0.329 119.458 119.070 0.099 0.000 3.230 158 H HA 0.198 4.754 4.556 0.000 0.000 0.259 158 H C 1.162 176.554 175.328 0.106 0.000 1.195 158 H CA 0.216 56.320 56.048 0.094 0.000 1.112 158 H CB -0.555 29.246 29.762 0.065 0.000 1.638 158 H HN 0.683 nan 8.280 nan 0.000 0.624 159 C N -1.306 118.098 119.300 0.172 0.000 2.791 159 C HA 0.239 4.699 4.460 0.000 0.000 0.270 159 C C 2.209 177.302 174.990 0.171 0.000 1.257 159 C CA -0.639 58.465 59.018 0.143 0.000 1.699 159 C CB -1.823 25.968 27.740 0.086 0.000 1.904 159 C HN 0.252 nan 8.230 nan 0.000 0.603 160 F N 2.611 122.642 119.950 0.135 0.000 2.046 160 F HA -0.085 4.442 4.527 0.000 0.000 0.297 160 F C 2.599 178.549 175.800 0.251 0.000 1.123 160 F CA 2.211 60.344 58.000 0.222 0.000 1.199 160 F CB -0.258 38.835 39.000 0.155 0.000 0.972 160 F HN 0.078 nan 8.300 nan 0.000 0.474 161 K N 0.072 120.693 120.400 0.368 0.000 2.059 161 K HA -0.283 4.037 4.320 0.000 0.000 0.212 161 K C 2.093 178.741 176.600 0.080 0.000 1.050 161 K CA 2.134 58.555 56.287 0.224 0.000 0.927 161 K CB -0.383 32.211 32.500 0.157 0.000 0.714 161 K HN 0.393 nan 8.250 nan 0.000 0.447 162 E N 0.316 120.544 120.200 0.047 0.000 2.097 162 E HA -0.232 4.119 4.350 0.000 0.000 0.196 162 E C 1.726 178.258 176.600 -0.114 0.000 1.000 162 E CA 1.568 57.958 56.400 -0.017 0.000 0.804 162 E CB 0.100 29.798 29.700 -0.004 0.000 0.740 162 E HN 0.212 nan 8.360 nan 0.000 0.454 163 K N -0.715 119.543 120.400 -0.236 0.000 2.361 163 K HA -0.010 4.310 4.320 0.000 0.000 0.196 163 K C -0.097 176.014 176.600 -0.816 0.000 1.039 163 K CA 0.531 56.491 56.287 -0.544 0.000 1.001 163 K CB 0.324 32.393 32.500 -0.718 0.000 0.795 163 K HN 0.176 nan 8.250 nan 0.000 0.495 164 H N -1.089 117.845 119.070 -0.227 0.000 2.439 164 H HA 0.123 4.679 4.556 0.000 0.000 0.228 164 H C -2.239 173.077 175.328 -0.020 0.000 1.423 164 H CA -1.761 54.203 56.048 -0.141 0.000 1.386 164 H CB 0.575 30.183 29.762 -0.257 0.000 1.641 164 H HN -0.035 nan 8.280 nan 0.000 0.508 165 P HA -0.228 nan 4.420 nan 0.000 0.214 165 P C 1.432 178.766 177.300 0.055 0.000 1.163 165 P CA 1.211 64.344 63.100 0.055 0.000 0.883 165 P CB 0.703 32.417 31.700 0.025 0.000 0.788 166 N N -0.118 118.616 118.700 0.056 0.000 2.120 166 N HA -0.146 4.594 4.740 0.000 0.000 0.188 166 N C 1.862 177.394 175.510 0.036 0.000 1.024 166 N CA 0.948 54.023 53.050 0.042 0.000 0.852 166 N CB -0.617 37.900 38.487 0.050 0.000 1.003 166 N HN -0.045 nan 8.380 nan 0.000 0.424 167 L N 1.473 122.742 121.223 0.077 0.000 2.046 167 L HA -0.124 4.216 4.340 0.000 0.000 0.208 167 L C 2.511 179.358 176.870 -0.039 0.000 1.077 167 L CA 1.615 56.483 54.840 0.047 0.000 0.747 167 L CB -1.130 41.007 42.059 0.131 0.000 0.896 167 L HN 0.237 nan 8.230 nan 0.000 0.432 168 C N -0.501 118.813 119.300 0.024 0.000 2.440 168 C HA -0.005 4.455 4.460 0.000 0.000 0.278 168 C C 2.973 177.915 174.990 -0.080 0.000 1.295 168 C CA 0.421 59.413 59.018 -0.045 0.000 1.738 168 C CB -1.700 26.071 27.740 0.051 0.000 1.987 168 C HN 0.717 nan 8.230 nan 0.000 0.492 169 A N 0.888 123.683 122.820 -0.041 0.000 1.858 169 A HA -0.107 4.213 4.320 0.000 0.000 0.216 169 A C 2.285 179.821 177.584 -0.081 0.000 1.190 169 A CA 2.385 54.395 52.037 -0.046 0.000 0.617 169 A CB -0.799 18.189 19.000 -0.020 0.000 0.827 169 A HN 0.363 nan 8.150 nan 0.000 0.443 170 V N -0.368 119.486 119.914 -0.100 0.000 2.307 170 V HA -0.203 3.917 4.120 0.000 0.000 0.245 170 V C 2.506 178.417 176.094 -0.304 0.000 1.045 170 V CA 1.923 64.135 62.300 -0.147 0.000 1.024 170 V CB -0.936 30.820 31.823 -0.112 0.000 0.651 170 V HN 0.346 nan 8.190 nan 0.000 0.449 171 V N 0.525 120.206 119.914 -0.389 0.000 2.515 171 V HA -0.199 3.921 4.120 0.000 0.000 0.250 171 V C 1.774 177.703 176.094 -0.274 0.000 1.058 171 V CA 1.962 63.990 62.300 -0.454 0.000 1.064 171 V CB -1.059 30.438 31.823 -0.542 0.000 0.675 171 V HN 0.622 nan 8.190 nan 0.000 0.461 172 N N -0.185 118.391 118.700 -0.207 0.000 2.449 172 N HA -0.044 4.696 4.740 0.000 0.000 0.191 172 N C 0.006 175.461 175.510 -0.091 0.000 1.161 172 N CA 0.160 53.129 53.050 -0.136 0.000 0.863 172 N CB 0.101 38.525 38.487 -0.105 0.000 0.980 172 N HN 0.338 nan 8.380 nan 0.000 0.458 173 D N 0.052 120.398 120.400 -0.091 0.000 3.077 173 D HA -0.188 4.452 4.640 0.000 0.000 0.217 173 D C -0.034 176.248 176.300 -0.029 0.000 1.162 173 D CA 1.012 54.985 54.000 -0.045 0.000 0.943 173 D CB -1.134 39.645 40.800 -0.035 0.000 1.122 173 D HN 0.551 nan 8.370 nan 0.000 0.413 174 E N -0.314 119.864 120.200 -0.037 0.000 2.445 174 E HA 0.203 4.553 4.350 0.000 0.000 0.189 174 E C 0.282 176.871 176.600 -0.017 0.000 1.069 174 E CA 0.145 56.531 56.400 -0.024 0.000 0.871 174 E CB 0.606 30.291 29.700 -0.025 0.000 0.991 174 E HN 0.042 nan 8.360 nan 0.000 0.481 175 S N -0.224 115.468 115.700 -0.014 0.000 2.656 175 S HA 0.225 4.696 4.470 0.000 0.000 0.273 175 S C -2.025 172.583 174.600 0.013 0.000 1.168 175 S CA -0.920 57.276 58.200 -0.006 0.000 0.817 175 S CB 1.591 64.784 63.200 -0.013 0.000 1.146 175 S HN 0.117 nan 8.310 nan 0.000 0.475 176 D N 1.279 121.689 120.400 0.016 0.000 2.344 176 D HA 0.511 5.151 4.640 0.000 0.000 0.239 176 D C -1.348 174.979 176.300 0.045 0.000 1.064 176 D CA -2.203 51.819 54.000 0.038 0.000 0.829 176 D CB 1.663 42.474 40.800 0.018 0.000 1.129 176 D HN 0.121 nan 8.370 nan 0.000 0.506 177 P HA -0.195 nan 4.420 nan 0.000 0.215 177 P C 1.704 179.010 177.300 0.009 0.000 1.157 177 P CA 0.996 64.178 63.100 0.136 0.000 0.874 177 P CB 0.391 32.240 31.700 0.249 0.000 0.790 178 L N -0.720 120.478 121.223 -0.041 0.000 2.131 178 L HA -0.098 4.242 4.340 0.000 0.000 0.210 178 L C 1.638 178.430 176.870 -0.130 0.000 1.092 178 L CA 1.277 56.012 54.840 -0.174 0.000 0.759 178 L CB -0.737 41.240 42.059 -0.136 0.000 0.903 178 L HN -0.040 nan 8.230 nan 0.000 0.435 179 K N 1.456 121.813 120.400 -0.071 0.000 3.000 179 K HA 0.165 4.485 4.320 0.000 0.000 0.265 179 K C -0.355 176.200 176.600 -0.074 0.000 1.260 179 K CA 0.114 56.362 56.287 -0.064 0.000 1.209 179 K CB -0.012 32.463 32.500 -0.042 0.000 1.484 179 K HN 0.300 nan 8.250 nan 0.000 0.283 180 R N -0.938 119.505 120.500 -0.094 0.000 2.810 180 R HA 0.344 4.684 4.340 0.000 0.000 0.266 180 R C 0.249 176.469 176.300 -0.134 0.000 1.061 180 R CA -1.133 54.880 56.100 -0.144 0.000 0.943 180 R CB 0.616 30.815 30.300 -0.168 0.000 1.237 180 R HN 0.275 nan 8.270 nan 0.000 0.459 181 G N 0.046 108.654 108.800 -0.319 0.000 2.712 181 G HA2 0.017 3.977 3.960 0.000 0.000 0.258 181 G HA3 0.017 3.977 3.960 0.000 0.000 0.258 181 G C -0.006 174.998 174.900 0.174 0.000 1.241 181 G CA -0.068 44.915 45.100 -0.195 0.000 0.923 181 G HN 0.457 nan 8.290 nan 0.000 0.548 182 F N 0.680 120.777 119.950 0.245 0.000 2.059 182 F HA 0.484 5.011 4.527 0.000 0.000 0.289 182 F C 1.095 177.068 175.800 0.288 0.000 1.128 182 F CA 1.002 59.111 58.000 0.182 0.000 1.181 182 F CB -0.215 38.823 39.000 0.064 0.000 1.012 182 F HN 0.622 nan 8.300 nan 0.000 0.473 183 A N -0.064 122.690 122.820 -0.109 0.000 2.513 183 A HA 0.570 4.890 4.320 0.000 0.000 0.296 183 A C -0.700 176.683 177.584 -0.336 0.000 1.052 183 A CA -0.116 51.677 52.037 -0.407 0.000 0.714 183 A CB 0.499 18.809 19.000 -1.151 0.000 1.279 183 A HN 0.438 nan 8.150 nan 0.000 0.397 184 S N 0.619 116.093 115.700 -0.377 0.000 2.654 184 S HA 0.867 5.337 4.470 0.000 0.000 0.283 184 S C -0.720 173.860 174.600 -0.034 0.000 1.180 184 S CA -0.511 57.401 58.200 -0.480 0.000 1.021 184 S CB 1.393 64.113 63.200 -0.801 0.000 1.018 184 S HN 1.648 nan 8.310 nan 0.000 0.532 185 F N 1.285 121.204 119.950 -0.050 0.000 2.730 185 F HA 0.550 5.077 4.527 0.000 0.000 0.335 185 F C -1.822 174.018 175.800 0.066 0.000 1.212 185 F CA -0.779 57.240 58.000 0.031 0.000 1.016 185 F CB 1.254 40.324 39.000 0.116 0.000 1.290 185 F HN 0.475 nan 8.300 nan 0.000 0.495 186 V N 6.017 125.608 119.914 -0.539 0.000 2.325 186 V HA 0.879 4.999 4.120 0.000 0.000 0.280 186 V C -0.329 175.374 176.094 -0.651 0.000 1.016 186 V CA -0.195 61.817 62.300 -0.480 0.000 0.818 186 V CB 0.762 32.496 31.823 -0.149 0.000 1.019 186 V HN 1.003 nan 8.190 nan 0.000 0.434 187 A N 3.301 125.652 122.820 -0.782 0.000 2.515 187 A HA 0.808 5.128 4.320 0.000 0.000 0.298 187 A C 0.249 177.672 177.584 -0.268 0.000 1.059 187 A CA 0.105 51.841 52.037 -0.502 0.000 0.698 187 A CB 2.161 20.832 19.000 -0.548 0.000 1.289 187 A HN 0.962 nan 8.150 nan 0.000 0.404 188 S N 0.475 116.084 115.700 -0.151 0.000 2.733 188 S HA 0.197 4.667 4.470 0.000 0.000 0.247 188 S C 0.031 174.600 174.600 -0.052 0.000 1.043 188 S CA -0.222 57.920 58.200 -0.097 0.000 1.066 188 S CB -0.065 63.080 63.200 -0.091 0.000 1.045 188 S HN 0.632 nan 8.310 nan 0.000 0.586 189 N N 2.833 121.515 118.700 -0.031 0.000 2.419 189 N HA 0.428 5.169 4.740 0.000 0.000 0.277 189 N C -2.179 173.341 175.510 0.016 0.000 1.006 189 N CA -1.749 51.300 53.050 -0.001 0.000 0.923 189 N CB 2.295 40.793 38.487 0.018 0.000 1.140 189 N HN 0.073 nan 8.380 nan 0.000 0.488 190 P HA 0.146 nan 4.420 nan 0.000 0.252 190 P C -0.489 176.822 177.300 0.018 0.000 1.211 190 P CA 0.191 63.297 63.100 0.009 0.000 0.824 190 P CB 0.535 32.232 31.700 -0.005 0.000 1.077 191 N N 1.739 120.454 118.700 0.026 0.000 3.103 191 N HA 0.325 5.065 4.740 0.000 0.000 0.305 191 N C -0.088 175.455 175.510 0.054 0.000 1.232 191 N CA 0.179 53.249 53.050 0.034 0.000 1.190 191 N CB -0.633 37.873 38.487 0.032 0.000 1.461 191 N HN 0.123 nan 8.380 nan 0.000 0.538 192 A N 0.687 123.539 122.820 0.053 0.000 3.277 192 A HA 0.376 4.696 4.320 0.000 0.000 0.281 192 A C -1.945 175.663 177.584 0.038 0.000 1.179 192 A CA -0.753 51.327 52.037 0.072 0.000 0.879 192 A CB 0.797 19.858 19.000 0.102 0.000 1.374 192 A HN 0.078 nan 8.150 nan 0.000 0.590 193 P HA -0.181 nan 4.420 nan 0.000 0.216 193 P C 1.572 178.873 177.300 0.001 0.000 1.153 193 P CA 1.118 64.226 63.100 0.014 0.000 0.858 193 P CB 0.126 31.843 31.700 0.027 0.000 0.789 194 I N -1.164 119.401 120.570 -0.007 0.000 2.226 194 I HA -0.223 3.947 4.170 0.000 0.000 0.245 194 I C 2.718 178.778 176.117 -0.095 0.000 1.100 194 I CA 1.201 62.484 61.300 -0.027 0.000 1.374 194 I CB -0.489 37.382 38.000 -0.215 0.000 1.057 194 I HN -0.088 nan 8.210 nan 0.000 0.413 195 R N 1.566 121.993 120.500 -0.123 0.000 2.081 195 R HA -0.174 4.166 4.340 0.000 0.000 0.235 195 R C 1.825 177.926 176.300 -0.332 0.000 1.131 195 R CA 1.903 57.817 56.100 -0.311 0.000 0.960 195 R CB -0.404 29.895 30.300 -0.002 0.000 0.856 195 R HN 0.511 nan 8.270 nan 0.000 0.436 196 N N -0.123 118.477 118.700 -0.166 0.000 2.106 196 N HA -0.142 4.598 4.740 0.000 0.000 0.188 196 N C 1.861 177.300 175.510 -0.119 0.000 1.029 196 N CA 1.098 54.051 53.050 -0.161 0.000 0.848 196 N CB -0.155 38.271 38.487 -0.101 0.000 1.007 196 N HN 0.240 nan 8.380 nan 0.000 0.423 197 A N 0.833 123.616 122.820 -0.063 0.000 1.933 197 A HA -0.164 4.156 4.320 0.000 0.000 0.218 197 A C 1.939 179.476 177.584 -0.078 0.000 1.175 197 A CA 1.060 53.092 52.037 -0.008 0.000 0.628 197 A CB -0.820 18.243 19.000 0.104 0.000 0.814 197 A HN 0.376 nan 8.150 nan 0.000 0.444 198 F N -1.090 118.643 119.950 -0.362 0.000 2.186 198 F HA -0.120 4.407 4.527 0.000 0.000 0.299 198 F C 2.082 177.538 175.800 -0.572 0.000 1.090 198 F CA 1.673 59.268 58.000 -0.676 0.000 1.307 198 F CB -0.434 37.752 39.000 -1.357 0.000 1.019 198 F HN 0.401 nan 8.300 nan 0.000 0.489 199 Y N 1.472 121.427 120.300 -0.575 0.000 2.070 199 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 199 Y C 2.274 177.897 175.900 -0.462 0.000 1.148 199 Y CA 2.284 60.026 58.100 -0.598 0.000 1.125 199 Y CB -0.919 37.077 38.460 -0.774 0.000 0.975 199 Y HN 0.051 nan 8.280 nan 0.000 0.492 200 D N 0.273 120.590 120.400 -0.138 0.000 2.182 200 D HA -0.198 4.442 4.640 0.000 0.000 0.201 200 D C 2.209 178.322 176.300 -0.312 0.000 0.986 200 D CA 1.481 55.395 54.000 -0.143 0.000 0.847 200 D CB -0.533 40.244 40.800 -0.038 0.000 0.942 200 D HN 0.538 nan 8.370 nan 0.000 0.467 201 A N 0.599 123.176 122.820 -0.405 0.000 1.897 201 A HA -0.067 4.253 4.320 0.000 0.000 0.215 201 A C 2.150 179.417 177.584 -0.528 0.000 1.181 201 A CA 0.650 52.429 52.037 -0.429 0.000 0.620 201 A CB -0.528 18.200 19.000 -0.453 0.000 0.821 201 A HN 0.228 nan 8.150 nan 0.000 0.443 202 L N 0.497 121.278 121.223 -0.737 0.000 2.156 202 L HA -0.014 4.326 4.340 0.000 0.000 0.208 202 L C 1.695 178.335 176.870 -0.384 0.000 1.095 202 L CA 1.845 56.340 54.840 -0.575 0.000 0.770 202 L CB -0.777 40.917 42.059 -0.609 0.000 0.914 202 L HN 0.532 nan 8.230 nan 0.000 0.439 203 N N -1.203 117.177 118.700 -0.533 0.000 2.651 203 N HA -0.189 4.551 4.740 0.000 0.000 0.193 203 N C 1.749 177.115 175.510 -0.240 0.000 1.149 203 N CA 0.714 53.511 53.050 -0.422 0.000 0.933 203 N CB 0.120 38.287 38.487 -0.533 0.000 0.974 203 N HN 0.632 nan 8.380 nan 0.000 0.448 204 S N 0.076 115.633 115.700 -0.238 0.000 2.371 204 S HA 0.008 4.478 4.470 0.000 0.000 0.221 204 S C 1.878 176.366 174.600 -0.185 0.000 1.036 204 S CA 0.119 58.208 58.200 -0.184 0.000 0.965 204 S CB -0.365 62.729 63.200 -0.176 0.000 0.845 204 S HN 0.262 nan 8.310 nan 0.000 0.475 205 I N 1.334 121.771 120.570 -0.221 0.000 2.194 205 I HA -0.079 4.091 4.170 0.000 0.000 0.246 205 I C 1.527 177.420 176.117 -0.374 0.000 1.093 205 I CA 1.488 62.610 61.300 -0.297 0.000 1.355 205 I CB -0.134 37.619 38.000 -0.412 0.000 1.046 205 I HN 0.521 nan 8.210 nan 0.000 0.413 206 E N -1.449 118.522 120.200 -0.380 0.000 2.435 206 E HA 0.286 4.636 4.350 0.000 0.000 0.277 206 E C -2.627 173.920 176.600 -0.087 0.000 1.106 206 E CA -1.473 54.758 56.400 -0.281 0.000 0.868 206 E CB 2.110 31.505 29.700 -0.508 0.000 1.454 206 E HN -0.243 nan 8.360 nan 0.000 0.452 207 P HA 0.153 nan 4.420 nan 0.000 0.278 207 P C -0.753 176.636 177.300 0.149 0.000 1.238 207 P CA -0.304 62.824 63.100 0.047 0.000 0.794 207 P CB 0.895 32.631 31.700 0.059 0.000 0.955 208 V N 3.214 123.153 119.914 0.042 0.000 2.333 208 V HA 0.142 4.262 4.120 0.000 0.000 0.274 208 V C 0.671 176.840 176.094 0.125 0.000 1.028 208 V CA -0.229 62.082 62.300 0.020 0.000 0.851 208 V CB 0.542 32.181 31.823 -0.307 0.000 1.000 208 V HN 0.527 nan 8.190 nan 0.000 0.456 209 T N 4.215 118.821 114.554 0.087 0.000 2.817 209 T HA 0.322 4.672 4.350 0.000 0.000 0.295 209 T C 0.683 175.491 174.700 0.180 0.000 0.958 209 T CA 0.157 62.320 62.100 0.104 0.000 1.157 209 T CB 0.681 69.554 68.868 0.008 0.000 0.898 209 T HN 0.886 nan 8.240 nan 0.000 0.536 210 G N 1.359 110.270 108.800 0.186 0.000 2.415 210 G HA2 0.507 4.467 3.960 0.000 0.000 0.317 210 G HA3 0.507 4.467 3.960 0.000 0.000 0.317 210 G C 0.785 175.645 174.900 -0.066 0.000 1.152 210 G CA -0.830 44.373 45.100 0.172 0.000 0.956 210 G HN 0.850 nan 8.290 nan 0.000 0.458 211 G N 1.218 109.913 108.800 -0.175 0.000 3.042 211 G HA2 0.436 4.396 3.960 0.000 0.000 0.212 211 G HA3 0.436 4.396 3.960 0.000 0.000 0.212 211 G C 0.734 175.382 174.900 -0.419 0.000 1.166 211 G CA 0.491 45.243 45.100 -0.579 0.000 0.767 211 G HN 0.889 nan 8.290 nan 0.000 0.546 212 G N -0.523 108.101 108.800 -0.293 0.000 2.820 212 G HA2 0.434 4.394 3.960 0.000 0.000 0.291 212 G HA3 0.434 4.394 3.960 0.000 0.000 0.291 212 G C 0.924 175.712 174.900 -0.186 0.000 1.323 212 G CA 0.435 45.385 45.100 -0.249 0.000 1.055 212 G HN 0.048 nan 8.290 nan 0.000 0.520 213 S N -1.071 114.542 115.700 -0.146 0.000 2.426 213 S HA -0.147 4.323 4.470 0.000 0.000 0.220 213 S C 1.388 175.935 174.600 -0.088 0.000 1.040 213 S CA 0.972 59.111 58.200 -0.102 0.000 1.094 213 S CB -0.606 62.547 63.200 -0.080 0.000 1.072 213 S HN 0.452 nan 8.310 nan 0.000 0.415 214 V N 3.919 123.788 119.914 -0.075 0.000 2.678 214 V HA -0.075 4.046 4.120 0.000 0.000 0.304 214 V C 0.489 176.579 176.094 -0.007 0.000 1.086 214 V CA 0.283 62.566 62.300 -0.029 0.000 1.246 214 V CB -0.701 31.143 31.823 0.035 0.000 0.861 214 V HN 0.464 nan 8.190 nan 0.000 0.491 215 R N 2.221 122.662 120.500 -0.099 0.000 3.225 215 R HA -0.204 4.136 4.340 0.000 0.000 0.245 215 R C 0.269 176.515 176.300 -0.089 0.000 0.928 215 R CA 0.608 56.590 56.100 -0.197 0.000 0.632 215 R CB -2.177 27.746 30.300 -0.627 0.000 1.038 215 R HN 0.922 nan 8.270 nan 0.000 0.461 216 N N 0.476 119.135 118.700 -0.070 0.000 2.475 216 N HA 0.062 4.802 4.740 0.000 0.000 0.267 216 N C 0.363 175.843 175.510 -0.051 0.000 1.169 216 N CA 0.637 53.642 53.050 -0.075 0.000 0.947 216 N CB 0.824 39.248 38.487 -0.104 0.000 1.061 216 N HN 0.188 nan 8.380 nan 0.000 0.466 217 T N 3.548 118.076 114.554 -0.043 0.000 2.914 217 T HA 0.003 4.353 4.350 0.000 0.000 0.240 217 T C 1.424 176.104 174.700 -0.034 0.000 1.025 217 T CA 0.443 62.539 62.100 -0.006 0.000 1.198 217 T CB -0.150 68.749 68.868 0.052 0.000 0.892 217 T HN 0.668 nan 8.240 nan 0.000 0.417 218 L N 0.611 121.768 121.223 -0.110 0.000 2.798 218 L HA 0.362 4.702 4.340 0.000 0.000 0.254 218 L C 1.437 178.287 176.870 -0.033 0.000 1.176 218 L CA 0.547 55.327 54.840 -0.100 0.000 0.991 218 L CB -1.610 40.320 42.059 -0.215 0.000 1.225 218 L HN 0.543 nan 8.230 nan 0.000 0.420 219 G N 0.775 109.565 108.800 -0.016 0.000 2.228 219 G HA2 -0.362 3.598 3.960 0.000 0.000 0.270 219 G HA3 -0.362 3.598 3.960 0.000 0.000 0.270 219 G C 0.123 175.103 174.900 0.134 0.000 0.976 219 G CA 1.051 46.194 45.100 0.071 0.000 0.636 219 G HN 0.893 nan 8.290 nan 0.000 0.542 220 Y N -2.239 118.024 120.300 -0.062 0.000 2.705 220 Y HA 0.746 5.296 4.550 0.000 0.000 0.332 220 Y C -0.727 175.100 175.900 -0.121 0.000 1.221 220 Y CA -1.737 56.315 58.100 -0.079 0.000 1.059 220 Y CB 0.370 38.787 38.460 -0.072 0.000 1.298 220 Y HN -0.045 nan 8.280 nan 0.000 0.459 221 N N 0.911 119.570 118.700 -0.069 0.000 2.456 221 N HA 0.368 5.109 4.740 0.000 0.000 0.288 221 N C -0.988 174.449 175.510 -0.122 0.000 1.059 221 N CA -0.674 52.262 53.050 -0.189 0.000 0.946 221 N CB 2.268 40.692 38.487 -0.104 0.000 1.150 221 N HN 0.709 nan 8.380 nan 0.000 0.479 222 V N 2.660 122.386 119.914 -0.314 0.000 2.811 222 V HA 0.048 4.168 4.120 0.000 0.000 0.302 222 V C 1.140 177.185 176.094 -0.081 0.000 1.063 222 V CA 0.170 62.347 62.300 -0.206 0.000 1.088 222 V CB 0.564 32.100 31.823 -0.478 0.000 0.982 222 V HN 0.559 nan 8.190 nan 0.000 0.485 223 K N 3.568 123.958 120.400 -0.018 0.000 2.067 223 K HA 0.085 4.405 4.320 0.000 0.000 0.203 223 K C 0.850 177.434 176.600 -0.027 0.000 1.048 223 K CA 0.797 57.069 56.287 -0.024 0.000 0.954 223 K CB -0.287 32.199 32.500 -0.024 0.000 0.737 223 K HN 0.665 nan 8.250 nan 0.000 0.444 224 N N 1.607 120.304 118.700 -0.006 0.000 2.511 224 N HA 0.045 4.785 4.740 0.000 0.000 0.249 224 N C 0.506 176.084 175.510 0.113 0.000 0.971 224 N CA 0.041 53.108 53.050 0.028 0.000 0.938 224 N CB 1.483 39.954 38.487 -0.026 0.000 1.131 224 N HN 0.008 nan 8.380 nan 0.000 0.505 225 K N 3.295 123.754 120.400 0.098 0.000 2.032 225 K HA -0.128 4.192 4.320 0.000 0.000 0.209 225 K C 1.016 177.749 176.600 0.221 0.000 1.048 225 K CA 1.380 57.755 56.287 0.147 0.000 0.927 225 K CB 0.219 32.756 32.500 0.061 0.000 0.712 225 K HN 0.490 nan 8.250 nan 0.000 0.441 226 N N 0.859 119.688 118.700 0.214 0.000 2.142 226 N HA -0.176 4.564 4.740 0.000 0.000 0.186 226 N C 1.756 177.448 175.510 0.302 0.000 1.023 226 N CA 1.248 54.464 53.050 0.277 0.000 0.852 226 N CB -0.235 38.470 38.487 0.363 0.000 0.998 226 N HN 0.306 nan 8.380 nan 0.000 0.424 227 E N 1.041 121.445 120.200 0.341 0.000 2.038 227 E HA -0.160 4.190 4.350 0.000 0.000 0.195 227 E C 1.806 178.571 176.600 0.275 0.000 1.000 227 E CA 0.861 57.428 56.400 0.279 0.000 0.803 227 E CB -0.552 29.251 29.700 0.171 0.000 0.750 227 E HN 0.248 nan 8.360 nan 0.000 0.448 228 F N 1.132 121.164 119.950 0.137 0.000 2.043 228 F HA -0.195 4.332 4.527 0.000 0.000 0.297 228 F C 1.884 177.821 175.800 0.228 0.000 1.121 228 F CA 1.917 60.012 58.000 0.159 0.000 1.199 228 F CB -0.648 38.399 39.000 0.079 0.000 0.968 228 F HN 0.088 nan 8.300 nan 0.000 0.478 229 L N 0.274 121.495 121.223 -0.004 0.000 2.187 229 L HA -0.220 4.120 4.340 0.000 0.000 0.213 229 L C 2.579 179.476 176.870 0.045 0.000 1.100 229 L CA 1.453 56.235 54.840 -0.097 0.000 0.765 229 L CB -1.254 40.810 42.059 0.009 0.000 0.904 229 L HN 0.393 nan 8.230 nan 0.000 0.437 230 S N -0.799 114.961 115.700 0.100 0.000 2.507 230 S HA -0.171 4.299 4.470 0.000 0.000 0.235 230 S C 1.656 176.284 174.600 0.047 0.000 0.988 230 S CA 0.600 58.861 58.200 0.101 0.000 0.944 230 S CB -0.206 63.062 63.200 0.114 0.000 0.762 230 S HN 0.545 nan 8.310 nan 0.000 0.526 231 Q N -0.401 119.409 119.800 0.016 0.000 2.403 231 Q HA 0.227 4.567 4.340 0.000 0.000 0.203 231 Q C -0.725 174.873 176.000 -0.671 0.000 0.932 231 Q CA 0.359 56.027 55.803 -0.226 0.000 0.945 231 Q CB 0.140 28.768 28.738 -0.182 0.000 1.045 231 Q HN 0.688 nan 8.270 nan 0.000 0.511 232 Y N -0.967 119.264 120.300 -0.115 0.000 2.598 232 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 232 Y C 0.852 176.710 175.900 -0.071 0.000 1.038 232 Y CA -1.220 56.826 58.100 -0.091 0.000 1.100 232 Y CB 1.125 39.490 38.460 -0.160 0.000 1.281 232 Y HN -0.319 nan 8.280 nan 0.000 0.488 233 K N 0.639 121.056 120.400 0.028 0.000 2.228 233 K HA 0.107 4.427 4.320 0.000 0.000 0.202 233 K C -0.805 175.582 176.600 -0.354 0.000 1.051 233 K CA 1.112 57.315 56.287 -0.142 0.000 0.960 233 K CB 0.128 32.408 32.500 -0.366 0.000 0.743 233 K HN 0.357 nan 8.250 nan 0.000 0.458 234 F N -0.424 119.516 119.950 -0.016 0.000 2.603 234 F HA 0.318 4.846 4.527 0.000 0.000 0.317 234 F C -0.440 175.273 175.800 -0.145 0.000 1.066 234 F CA -1.538 56.401 58.000 -0.103 0.000 0.941 234 F CB 1.205 40.064 39.000 -0.234 0.000 1.291 234 F HN -0.233 nan 8.300 nan 0.000 0.472 235 N N 0.977 119.733 118.700 0.093 0.000 2.296 235 N HA 0.468 5.208 4.740 0.000 0.000 0.294 235 N C -1.927 173.619 175.510 0.059 0.000 1.033 235 N CA -0.569 52.490 53.050 0.015 0.000 0.839 235 N CB 1.520 39.998 38.487 -0.015 0.000 1.395 235 N HN 0.602 nan 8.380 nan 0.000 0.479 236 L N 4.428 125.705 121.223 0.090 0.000 2.342 236 L HA 0.367 4.707 4.340 0.000 0.000 0.285 236 L C -0.587 176.422 176.870 0.232 0.000 1.095 236 L CA -0.269 54.671 54.840 0.167 0.000 0.843 236 L CB -0.241 41.960 42.059 0.236 0.000 1.201 236 L HN 0.788 nan 8.230 nan 0.000 0.445 237 C N 6.633 126.068 119.300 0.224 0.000 2.627 237 C HA 0.428 4.888 4.460 0.000 0.000 0.369 237 C C -0.322 174.777 174.990 0.181 0.000 1.246 237 C CA -0.756 58.367 59.018 0.176 0.000 1.663 237 C CB -1.831 25.972 27.740 0.104 0.000 1.778 237 C HN 0.595 nan 8.230 nan 0.000 0.516 238 F N 3.051 122.982 119.950 -0.032 0.000 2.408 238 F HA 0.435 4.962 4.527 0.000 0.000 0.344 238 F C 0.991 176.813 175.800 0.036 0.000 1.112 238 F CA -0.395 57.582 58.000 -0.037 0.000 1.096 238 F CB 0.862 39.850 39.000 -0.020 0.000 1.129 238 F HN 0.389 nan 8.300 nan 0.000 0.486 239 E N 2.177 122.431 120.200 0.090 0.000 2.392 239 E HA 0.041 4.391 4.350 0.000 0.000 0.256 239 E C 0.551 177.341 176.600 0.317 0.000 1.145 239 E CA -0.096 56.398 56.400 0.156 0.000 0.929 239 E CB 0.552 30.318 29.700 0.110 0.000 0.998 239 E HN 0.491 nan 8.360 nan 0.000 0.442 240 N N 0.127 118.994 118.700 0.280 0.000 2.409 240 N HA -0.048 4.692 4.740 0.000 0.000 0.179 240 N C 0.357 176.043 175.510 0.293 0.000 1.032 240 N CA 0.754 53.957 53.050 0.255 0.000 0.898 240 N CB 0.262 38.856 38.487 0.178 0.000 0.971 240 N HN 0.559 nan 8.380 nan 0.000 0.441 241 T N -3.410 111.334 114.554 0.318 0.000 2.821 241 T HA 0.240 4.590 4.350 0.000 0.000 0.306 241 T C -0.884 173.918 174.700 0.170 0.000 1.313 241 T CA -0.947 61.321 62.100 0.280 0.000 1.012 241 T CB 2.506 71.427 68.868 0.089 0.000 1.298 241 T HN -0.067 nan 8.240 nan 0.000 0.502 242 Q N 0.125 119.964 119.800 0.065 0.000 2.267 242 Q HA 0.587 4.927 4.340 0.000 0.000 0.255 242 Q C -0.398 175.541 176.000 -0.102 0.000 0.923 242 Q CA -0.546 55.131 55.803 -0.210 0.000 0.925 242 Q CB 0.588 29.167 28.738 -0.265 0.000 1.195 242 Q HN 1.099 nan 8.270 nan 0.000 0.417 243 G N 2.929 111.661 108.800 -0.113 0.000 2.731 243 G HA2 0.308 4.268 3.960 0.000 0.000 0.298 243 G HA3 0.308 4.268 3.960 0.000 0.000 0.298 243 G C -1.874 173.087 174.900 0.102 0.000 1.424 243 G CA -0.540 44.578 45.100 0.030 0.000 1.029 243 G HN 0.561 nan 8.290 nan 0.000 0.518 244 Y N 1.306 121.711 120.300 0.174 0.000 2.587 244 Y HA 0.372 4.922 4.550 0.000 0.000 0.344 244 Y C 1.549 177.652 175.900 0.338 0.000 1.061 244 Y CA 1.605 59.800 58.100 0.159 0.000 1.370 244 Y CB 1.335 39.853 38.460 0.098 0.000 1.163 244 Y HN 1.165 nan 8.280 nan 0.000 0.527 245 G N 2.694 111.710 108.800 0.360 0.000 2.195 245 G HA2 -0.323 3.637 3.960 0.000 0.000 0.224 245 G HA3 -0.323 3.637 3.960 0.000 0.000 0.224 245 G C -0.158 175.057 174.900 0.525 0.000 0.990 245 G CA -0.475 44.905 45.100 0.468 0.000 0.639 245 G HN 0.543 nan 8.290 nan 0.000 0.514 246 Y N 2.186 122.600 120.300 0.191 0.000 2.568 246 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 246 Y C 0.108 176.049 175.900 0.068 0.000 1.245 246 Y CA -0.649 57.369 58.100 -0.136 0.000 1.667 246 Y CB 0.209 38.310 38.460 -0.599 0.000 1.568 246 Y HN 0.108 nan 8.280 nan 0.000 0.471 247 V N 5.859 125.776 119.914 0.005 0.000 2.378 247 V HA 0.313 4.433 4.120 0.000 0.000 0.288 247 V C 0.415 176.546 176.094 0.062 0.000 1.016 247 V CA -0.305 62.068 62.300 0.122 0.000 0.840 247 V CB 1.249 33.279 31.823 0.345 0.000 0.994 247 V HN 0.753 nan 8.190 nan 0.000 0.431 248 T N 1.090 115.588 114.554 -0.094 0.000 2.946 248 T HA 0.253 4.603 4.350 0.000 0.000 0.295 248 T C 1.221 175.969 174.700 0.079 0.000 1.143 248 T CA 0.228 62.275 62.100 -0.088 0.000 0.944 248 T CB 0.715 69.439 68.868 -0.241 0.000 1.800 248 T HN 0.629 nan 8.240 nan 0.000 0.590 249 E N 0.617 120.840 120.200 0.039 0.000 2.274 249 E HA -0.125 4.225 4.350 0.000 0.000 0.194 249 E C 1.696 178.300 176.600 0.006 0.000 0.996 249 E CA 0.879 57.308 56.400 0.048 0.000 0.840 249 E CB -0.421 29.287 29.700 0.013 0.000 0.772 249 E HN 0.733 nan 8.360 nan 0.000 0.491 250 K N 0.802 121.201 120.400 -0.003 0.000 2.044 250 K HA -0.080 4.240 4.320 0.000 0.000 0.210 250 K C 2.352 178.912 176.600 -0.066 0.000 1.049 250 K CA 1.699 57.976 56.287 -0.017 0.000 0.927 250 K CB -0.294 32.217 32.500 0.018 0.000 0.713 250 K HN 0.160 nan 8.250 nan 0.000 0.443 251 I N 1.119 121.621 120.570 -0.114 0.000 2.493 251 I HA -0.212 3.958 4.170 0.000 0.000 0.254 251 I C 1.647 177.554 176.117 -0.349 0.000 1.160 251 I CA 0.759 61.852 61.300 -0.345 0.000 1.445 251 I CB 0.128 37.744 38.000 -0.640 0.000 1.086 251 I HN 0.143 nan 8.210 nan 0.000 0.433 252 I N 0.670 121.156 120.570 -0.140 0.000 2.394 252 I HA -0.238 3.932 4.170 0.000 0.000 0.251 252 I C 2.008 178.130 176.117 0.008 0.000 1.136 252 I CA 1.275 62.596 61.300 0.035 0.000 1.425 252 I CB -1.417 36.640 38.000 0.096 0.000 1.079 252 I HN 0.258 nan 8.210 nan 0.000 0.425 253 D N 1.316 121.684 120.400 -0.053 0.000 2.117 253 D HA -0.114 4.526 4.640 0.000 0.000 0.197 253 D C 2.294 178.597 176.300 0.005 0.000 0.987 253 D CA 1.513 55.495 54.000 -0.029 0.000 0.829 253 D CB 0.045 40.823 40.800 -0.036 0.000 0.961 253 D HN 0.284 nan 8.370 nan 0.000 0.460 254 A N 0.244 123.005 122.820 -0.098 0.000 1.858 254 A HA -0.207 4.113 4.320 0.000 0.000 0.216 254 A C 2.139 179.665 177.584 -0.095 0.000 1.190 254 A CA 1.208 53.159 52.037 -0.144 0.000 0.617 254 A CB -1.248 17.575 19.000 -0.295 0.000 0.827 254 A HN 0.299 nan 8.150 nan 0.000 0.443 255 Y N -2.076 118.221 120.300 -0.005 0.000 2.165 255 Y HA -0.225 4.326 4.550 0.000 0.000 0.286 255 Y C 2.225 178.205 175.900 0.134 0.000 1.155 255 Y CA 1.460 59.608 58.100 0.079 0.000 1.164 255 Y CB -0.408 38.136 38.460 0.140 0.000 0.978 255 Y HN 0.422 nan 8.280 nan 0.000 0.513 256 F N 0.148 120.062 119.950 -0.060 0.000 2.234 256 F HA -0.172 4.355 4.527 0.000 0.000 0.299 256 F C 2.028 177.792 175.800 -0.060 0.000 1.087 256 F CA 1.372 59.057 58.000 -0.524 0.000 1.340 256 F CB -0.184 38.375 39.000 -0.735 0.000 1.031 256 F HN -0.230 nan 8.300 nan 0.000 0.500 257 S N -1.197 114.588 115.700 0.141 0.000 2.671 257 S HA -0.014 4.456 4.470 0.000 0.000 0.220 257 S C -0.097 174.618 174.600 0.191 0.000 0.951 257 S CA 0.479 58.764 58.200 0.141 0.000 0.932 257 S CB -0.896 62.400 63.200 0.160 0.000 0.777 257 S HN 0.633 nan 8.310 nan 0.000 0.508 258 H N 1.092 120.214 119.070 0.088 0.000 2.756 258 H HA -0.163 4.393 4.556 0.000 0.000 0.315 258 H C -0.107 175.249 175.328 0.047 0.000 1.210 258 H CA 1.183 57.295 56.048 0.106 0.000 1.150 258 H CB -1.472 28.352 29.762 0.103 0.000 1.463 258 H HN 0.289 nan 8.280 nan 0.000 0.427 259 T N 0.218 114.758 114.554 -0.023 0.000 2.906 259 T HA 0.539 4.889 4.350 0.000 0.000 0.295 259 T C 0.214 174.828 174.700 -0.144 0.000 1.061 259 T CA -0.652 61.401 62.100 -0.078 0.000 1.000 259 T CB 1.085 69.948 68.868 -0.009 0.000 1.103 259 T HN 0.318 nan 8.240 nan 0.000 0.486 260 I N 5.161 125.617 120.570 -0.191 0.000 2.452 260 I HA 0.254 4.424 4.170 0.000 0.000 0.287 260 I C -2.088 174.046 176.117 0.028 0.000 1.079 260 I CA -2.047 59.178 61.300 -0.125 0.000 1.387 260 I CB 1.325 39.202 38.000 -0.205 0.000 1.404 260 I HN 0.430 nan 8.210 nan 0.000 0.522 261 P HA 0.268 nan 4.420 nan 0.000 0.280 261 P C -0.641 176.774 177.300 0.191 0.000 1.244 261 P CA -0.094 62.994 63.100 -0.020 0.000 0.784 261 P CB 0.646 32.178 31.700 -0.281 0.000 0.913 262 I N 3.929 124.611 120.570 0.185 0.000 2.330 262 I HA 0.278 4.448 4.170 0.000 0.000 0.286 262 I C -0.335 175.911 176.117 0.215 0.000 1.025 262 I CA -0.781 60.644 61.300 0.209 0.000 1.197 262 I CB 0.424 38.491 38.000 0.112 0.000 1.358 262 I HN 0.340 nan 8.210 nan 0.000 0.467 263 Y N 6.609 126.994 120.300 0.142 0.000 2.361 263 Y HA 0.514 5.064 4.550 0.000 0.000 0.332 263 Y C -1.119 174.679 175.900 -0.170 0.000 1.101 263 Y CA -0.538 57.578 58.100 0.026 0.000 1.137 263 Y CB 1.564 40.064 38.460 0.067 0.000 1.207 263 Y HN 0.597 nan 8.280 nan 0.000 0.463 264 W N 5.856 126.233 121.300 -1.538 0.000 3.425 264 W HA 0.551 5.211 4.660 0.000 0.000 0.318 264 W C -0.498 175.243 176.519 -1.297 0.000 1.201 264 W CA 0.086 56.495 57.345 -1.559 0.000 1.212 264 W CB 1.700 29.641 29.460 -2.532 0.000 1.355 264 W HN 0.845 nan 8.180 nan 0.000 0.515 265 G N 1.353 109.553 108.800 -1.000 0.000 2.313 265 G HA2 0.032 3.992 3.960 0.000 0.000 0.098 265 G HA3 0.032 3.992 3.960 0.000 0.000 0.098 265 G C -0.431 174.199 174.900 -0.451 0.000 1.736 265 G CA -0.029 44.652 45.100 -0.699 0.000 1.073 265 G HN 0.817 nan 8.290 nan 0.000 0.293 266 S N 2.619 118.295 115.700 -0.041 0.000 2.474 266 S HA 0.568 5.038 4.470 0.000 0.000 0.276 266 S C -1.404 172.901 174.600 -0.492 0.000 1.227 266 S CA -0.745 57.333 58.200 -0.202 0.000 1.050 266 S CB 1.638 64.866 63.200 0.046 0.000 0.939 266 S HN 0.104 nan 8.310 nan 0.000 0.490 267 P HA 0.024 nan 4.420 nan 0.000 0.233 267 P C 0.608 177.653 177.300 -0.424 0.000 1.167 267 P CA 0.423 62.843 63.100 -1.133 0.000 0.770 267 P CB 0.109 31.109 31.700 -1.167 0.000 0.837 268 S N -2.224 113.310 115.700 -0.276 0.000 2.583 268 S HA 0.087 4.557 4.470 0.000 0.000 0.239 268 S C 1.484 176.066 174.600 -0.030 0.000 0.966 268 S CA -0.317 57.852 58.200 -0.051 0.000 0.973 268 S CB -0.965 62.284 63.200 0.081 0.000 0.794 268 S HN -0.044 nan 8.310 nan 0.000 0.463 269 V N 2.047 121.959 119.914 -0.003 0.000 2.568 269 V HA -0.144 3.976 4.120 0.000 0.000 0.253 269 V C 2.529 178.675 176.094 0.086 0.000 1.072 269 V CA 2.049 64.355 62.300 0.009 0.000 1.084 269 V CB -1.110 30.624 31.823 -0.149 0.000 0.676 269 V HN 0.685 nan 8.190 nan 0.000 0.469 270 A N -0.685 122.212 122.820 0.129 0.000 2.125 270 A HA -0.200 4.120 4.320 0.000 0.000 0.219 270 A C 2.174 179.734 177.584 -0.040 0.000 1.156 270 A CA 1.799 53.906 52.037 0.116 0.000 0.671 270 A CB -0.453 18.575 19.000 0.046 0.000 0.794 270 A HN 0.665 nan 8.150 nan 0.000 0.459 271 K N -0.326 119.973 120.400 -0.169 0.000 2.103 271 K HA -0.080 4.240 4.320 0.000 0.000 0.204 271 K C 1.133 177.497 176.600 -0.392 0.000 1.052 271 K CA 1.311 57.335 56.287 -0.439 0.000 0.945 271 K CB -0.108 31.828 32.500 -0.940 0.000 0.722 271 K HN 0.461 nan 8.250 nan 0.000 0.443 272 D N -0.397 119.832 120.400 -0.285 0.000 2.162 272 D HA -0.006 4.634 4.640 0.000 0.000 0.203 272 D C 0.040 175.783 176.300 -0.929 0.000 0.967 272 D CA 1.035 54.776 54.000 -0.431 0.000 0.840 272 D CB 0.290 40.867 40.800 -0.373 0.000 0.972 272 D HN -0.018 nan 8.370 nan 0.000 0.482 273 F N 0.260 120.118 119.950 -0.154 0.000 2.576 273 F HA 0.205 4.732 4.527 0.000 0.000 0.313 273 F C 0.336 176.195 175.800 0.097 0.000 1.078 273 F CA -1.461 56.465 58.000 -0.123 0.000 0.921 273 F CB 0.991 39.843 39.000 -0.247 0.000 1.232 273 F HN -0.362 nan 8.300 nan 0.000 0.459 274 N N 4.792 123.627 118.700 0.225 0.000 2.429 274 N HA 0.070 4.810 4.740 0.000 0.000 0.271 274 N C -1.631 174.054 175.510 0.292 0.000 1.272 274 N CA -1.663 51.486 53.050 0.165 0.000 0.921 274 N CB 0.715 39.243 38.487 0.068 0.000 1.128 274 N HN 0.200 nan 8.380 nan 0.000 0.481 275 P HA -0.170 nan 4.420 nan 0.000 0.221 275 P C 0.215 177.398 177.300 -0.196 0.000 1.145 275 P CA 1.406 64.385 63.100 -0.202 0.000 0.795 275 P CB 0.231 31.830 31.700 -0.167 0.000 0.775 276 K N 0.101 120.491 120.400 -0.016 0.000 2.486 276 K HA 0.034 4.354 4.320 0.000 0.000 0.194 276 K C 1.919 178.570 176.600 0.084 0.000 1.033 276 K CA 1.111 57.416 56.287 0.029 0.000 1.004 276 K CB -0.163 32.364 32.500 0.044 0.000 0.798 276 K HN 0.237 nan 8.250 nan 0.000 0.495 277 S N 0.088 115.891 115.700 0.171 0.000 2.556 277 S HA 0.099 4.569 4.470 0.000 0.000 0.216 277 S C 0.292 175.156 174.600 0.440 0.000 0.970 277 S CA -0.695 57.681 58.200 0.294 0.000 0.912 277 S CB -0.388 63.022 63.200 0.351 0.000 0.790 277 S HN 0.290 nan 8.310 nan 0.000 0.504 278 F N -1.891 118.148 119.950 0.149 0.000 2.779 278 F HA 0.758 5.285 4.527 0.000 0.000 0.316 278 F C -1.493 174.434 175.800 0.211 0.000 1.164 278 F CA -1.694 56.381 58.000 0.124 0.000 0.924 278 F CB 1.115 40.141 39.000 0.044 0.000 1.348 278 F HN -0.264 nan 8.300 nan 0.000 0.467 279 V N 2.547 122.653 119.914 0.320 0.000 2.385 279 V HA 0.248 4.368 4.120 0.000 0.000 0.269 279 V C -0.520 175.773 176.094 0.331 0.000 1.043 279 V CA -0.423 62.072 62.300 0.327 0.000 0.906 279 V CB 0.773 32.805 31.823 0.347 0.000 0.995 279 V HN 0.666 nan 8.190 nan 0.000 0.467 280 N N 4.892 123.684 118.700 0.153 0.000 2.558 280 N HA 0.176 4.916 4.740 0.000 0.000 0.233 280 N C 0.752 176.457 175.510 0.325 0.000 1.038 280 N CA -0.160 53.034 53.050 0.240 0.000 0.934 280 N CB 1.659 40.135 38.487 -0.018 0.000 1.175 280 N HN 0.337 nan 8.380 nan 0.000 0.512 281 V N 3.173 123.243 119.914 0.260 0.000 2.568 281 V HA -0.225 3.895 4.120 0.000 0.000 0.253 281 V C 1.847 178.118 176.094 0.294 0.000 1.072 281 V CA 1.413 63.878 62.300 0.274 0.000 1.084 281 V CB -0.812 30.977 31.823 -0.056 0.000 0.676 281 V HN 0.727 nan 8.190 nan 0.000 0.469 282 H N 0.031 119.257 119.070 0.261 0.000 2.489 282 H HA -0.106 4.450 4.556 0.000 0.000 0.293 282 H C 1.714 177.080 175.328 0.063 0.000 1.066 282 H CA 1.368 57.507 56.048 0.151 0.000 1.305 282 H CB -0.146 29.621 29.762 0.009 0.000 1.386 282 H HN 0.502 nan 8.280 nan 0.000 0.551 283 D N -0.002 120.409 120.400 0.019 0.000 2.363 283 D HA -0.009 4.631 4.640 0.000 0.000 0.226 283 D C -0.070 175.926 176.300 -0.506 0.000 1.020 283 D CA 0.388 54.200 54.000 -0.314 0.000 0.892 283 D CB -0.138 40.312 40.800 -0.584 0.000 0.900 283 D HN 0.151 nan 8.370 nan 0.000 0.531 284 F N 0.199 120.217 119.950 0.114 0.000 2.492 284 F HA 0.233 4.760 4.527 0.000 0.000 0.327 284 F C 1.662 177.541 175.800 0.132 0.000 1.079 284 F CA -1.133 56.934 58.000 0.112 0.000 0.967 284 F CB 1.445 40.536 39.000 0.152 0.000 1.169 284 F HN -0.319 nan 8.300 nan 0.000 0.472 285 K N -0.011 120.544 120.400 0.258 0.000 2.439 285 K HA 0.057 4.377 4.320 0.000 0.000 0.197 285 K C -0.544 176.153 176.600 0.162 0.000 1.041 285 K CA 0.838 57.227 56.287 0.170 0.000 0.970 285 K CB -0.379 32.188 32.500 0.111 0.000 0.773 285 K HN 0.738 nan 8.250 nan 0.000 0.479 286 N N -1.415 117.422 118.700 0.228 0.000 2.823 286 N HA 0.136 4.876 4.740 0.000 0.000 0.251 286 N C -0.160 175.553 175.510 0.339 0.000 1.392 286 N CA -0.961 52.182 53.050 0.156 0.000 0.864 286 N CB -0.074 38.455 38.487 0.068 0.000 1.481 286 N HN -0.134 nan 8.380 nan 0.000 0.508 287 F N -0.567 119.482 119.950 0.165 0.000 2.126 287 F HA -0.196 4.331 4.527 0.000 0.000 0.299 287 F C 1.797 177.629 175.800 0.053 0.000 1.096 287 F CA 1.273 59.390 58.000 0.194 0.000 1.255 287 F CB 0.016 39.118 39.000 0.170 0.000 0.997 287 F HN 0.640 nan 8.300 nan 0.000 0.479 288 D N 0.505 121.022 120.400 0.195 0.000 2.116 288 D HA -0.228 4.412 4.640 0.000 0.000 0.193 288 D C 1.903 178.216 176.300 0.021 0.000 0.998 288 D CA 1.661 55.696 54.000 0.058 0.000 0.836 288 D CB -0.113 40.709 40.800 0.036 0.000 0.951 288 D HN 0.259 nan 8.370 nan 0.000 0.449 289 E N -0.692 119.540 120.200 0.054 0.000 2.110 289 E HA -0.163 4.187 4.350 0.000 0.000 0.193 289 E C 2.044 178.420 176.600 -0.374 0.000 0.988 289 E CA 0.877 57.269 56.400 -0.013 0.000 0.804 289 E CB -0.132 29.669 29.700 0.169 0.000 0.745 289 E HN 0.387 nan 8.360 nan 0.000 0.458 290 A N 0.894 123.433 122.820 -0.468 0.000 1.873 290 A HA -0.171 4.149 4.320 0.000 0.000 0.215 290 A C 2.132 179.525 177.584 -0.319 0.000 1.186 290 A CA 1.043 52.544 52.037 -0.892 0.000 0.616 290 A CB -0.551 18.379 19.000 -0.116 0.000 0.823 290 A HN 0.168 nan 8.150 nan 0.000 0.442 291 I N -0.056 120.447 120.570 -0.111 0.000 2.208 291 I HA -0.276 3.894 4.170 0.000 0.000 0.245 291 I C 1.904 177.972 176.117 -0.080 0.000 1.097 291 I CA 1.577 62.813 61.300 -0.106 0.000 1.363 291 I CB -0.420 37.469 38.000 -0.185 0.000 1.051 291 I HN 0.252 nan 8.210 nan 0.000 0.413 292 D N -0.134 120.224 120.400 -0.070 0.000 2.158 292 D HA -0.255 4.385 4.640 0.000 0.000 0.197 292 D C 1.887 178.232 176.300 0.076 0.000 0.995 292 D CA 1.334 55.333 54.000 -0.002 0.000 0.846 292 D CB -0.267 40.537 40.800 0.007 0.000 0.941 292 D HN 0.374 nan 8.370 nan 0.000 0.456 293 Y N 1.002 121.215 120.300 -0.145 0.000 2.220 293 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 293 Y C 2.103 178.051 175.900 0.080 0.000 1.129 293 Y CA 0.852 58.924 58.100 -0.046 0.000 1.161 293 Y CB -0.441 37.941 38.460 -0.131 0.000 0.997 293 Y HN -0.069 nan 8.280 nan 0.000 0.522 294 I N 0.184 120.708 120.570 -0.077 0.000 2.179 294 I HA -0.363 3.807 4.170 0.000 0.000 0.242 294 I C 2.398 178.489 176.117 -0.042 0.000 1.088 294 I CA 1.682 62.867 61.300 -0.192 0.000 1.357 294 I CB -0.422 37.443 38.000 -0.226 0.000 1.051 294 I HN 0.120 nan 8.210 nan 0.000 0.409 295 K N -0.003 120.409 120.400 0.019 0.000 2.059 295 K HA -0.291 4.030 4.320 0.000 0.000 0.212 295 K C 2.216 178.928 176.600 0.187 0.000 1.050 295 K CA 2.247 58.586 56.287 0.087 0.000 0.927 295 K CB -0.539 31.992 32.500 0.052 0.000 0.714 295 K HN 0.298 nan 8.250 nan 0.000 0.447 296 Y N 1.655 121.979 120.300 0.039 0.000 2.128 296 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 296 Y C 1.870 177.832 175.900 0.104 0.000 1.154 296 Y CA 1.498 59.611 58.100 0.023 0.000 1.149 296 Y CB -0.235 38.181 38.460 -0.073 0.000 0.976 296 Y HN -0.041 nan 8.280 nan 0.000 0.505 297 L N -0.699 120.627 121.223 0.173 0.000 2.131 297 L HA -0.253 4.087 4.340 0.000 0.000 0.210 297 L C 2.349 179.470 176.870 0.418 0.000 1.092 297 L CA 1.654 56.634 54.840 0.233 0.000 0.759 297 L CB -0.731 41.502 42.059 0.290 0.000 0.903 297 L HN 0.314 nan 8.230 nan 0.000 0.435 298 H N 0.018 119.295 119.070 0.345 0.000 2.495 298 H HA -0.086 4.470 4.556 0.000 0.000 0.287 298 H C 1.781 177.148 175.328 0.066 0.000 1.033 298 H CA 1.586 57.819 56.048 0.309 0.000 1.307 298 H CB 0.095 30.052 29.762 0.324 0.000 1.401 298 H HN 0.337 nan 8.280 nan 0.000 0.555 299 T N -3.076 111.523 114.554 0.076 0.000 3.132 299 T HA 0.152 4.502 4.350 0.000 0.000 0.274 299 T C 0.008 174.591 174.700 -0.196 0.000 1.011 299 T CA -0.502 61.544 62.100 -0.091 0.000 0.899 299 T CB -0.194 68.646 68.868 -0.046 0.000 1.089 299 T HN 0.363 nan 8.240 nan 0.000 0.543 300 H N 2.067 120.986 119.070 -0.251 0.000 2.716 300 H HA 0.260 4.816 4.556 0.000 0.000 0.260 300 H C 0.935 176.194 175.328 -0.116 0.000 1.280 300 H CA -0.563 55.318 56.048 -0.278 0.000 1.506 300 H CB 1.422 30.802 29.762 -0.637 0.000 1.514 300 H HN 0.376 nan 8.280 nan 0.000 0.502 301 K N 1.049 121.430 120.400 -0.032 0.000 2.089 301 K HA -0.221 4.099 4.320 0.000 0.000 0.210 301 K C 1.020 177.671 176.600 0.084 0.000 1.048 301 K CA 1.455 57.754 56.287 0.019 0.000 0.926 301 K CB 0.157 32.638 32.500 -0.032 0.000 0.714 301 K HN 0.248 nan 8.250 nan 0.000 0.448 302 N N 1.238 119.979 118.700 0.069 0.000 2.120 302 N HA -0.117 4.623 4.740 0.000 0.000 0.188 302 N C 1.986 177.560 175.510 0.108 0.000 1.024 302 N CA 1.639 54.743 53.050 0.090 0.000 0.852 302 N CB -0.308 38.233 38.487 0.089 0.000 1.003 302 N HN 0.454 nan 8.380 nan 0.000 0.424 303 A N 0.201 123.100 122.820 0.132 0.000 1.929 303 A HA -0.147 4.173 4.320 0.000 0.000 0.216 303 A C 2.107 179.761 177.584 0.117 0.000 1.176 303 A CA 0.832 52.964 52.037 0.159 0.000 0.628 303 A CB -0.775 18.366 19.000 0.235 0.000 0.816 303 A HN 0.428 nan 8.150 nan 0.000 0.444 304 Y N 0.505 120.803 120.300 -0.004 0.000 2.163 304 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 304 Y C 1.897 177.703 175.900 -0.156 0.000 1.136 304 Y CA 1.786 59.848 58.100 -0.062 0.000 1.147 304 Y CB -0.296 38.122 38.460 -0.071 0.000 0.987 304 Y HN 0.191 nan 8.280 nan 0.000 0.509 305 L N -0.016 121.183 121.223 -0.039 0.000 2.046 305 L HA -0.230 4.110 4.340 0.000 0.000 0.208 305 L C 2.127 178.784 176.870 -0.354 0.000 1.077 305 L CA 1.540 56.194 54.840 -0.310 0.000 0.747 305 L CB -0.681 41.326 42.059 -0.087 0.000 0.896 305 L HN 0.187 nan 8.230 nan 0.000 0.432 306 D N -0.232 120.114 120.400 -0.091 0.000 2.116 306 D HA -0.271 4.369 4.640 0.000 0.000 0.193 306 D C 2.143 178.411 176.300 -0.052 0.000 0.998 306 D CA 1.507 55.510 54.000 0.004 0.000 0.836 306 D CB -0.111 40.727 40.800 0.063 0.000 0.951 306 D HN 0.258 nan 8.370 nan 0.000 0.449 307 M N -0.281 119.242 119.600 -0.128 0.000 2.175 307 M HA -0.115 4.365 4.480 0.000 0.000 0.264 307 M C 1.876 178.053 176.300 -0.204 0.000 1.063 307 M CA 0.967 56.196 55.300 -0.118 0.000 1.119 307 M CB 0.086 32.619 32.600 -0.113 0.000 1.377 307 M HN 0.050 nan 8.290 nan 0.000 0.415 308 L N -0.485 120.453 121.223 -0.475 0.000 2.291 308 L HA -0.123 4.217 4.340 0.000 0.000 0.214 308 L C 1.025 177.748 176.870 -0.245 0.000 1.120 308 L CA 1.589 56.112 54.840 -0.528 0.000 0.799 308 L CB -0.457 41.061 42.059 -0.902 0.000 0.925 308 L HN 0.333 nan 8.230 nan 0.000 0.446 309 Y N -0.762 119.489 120.300 -0.082 0.000 2.458 309 Y HA 0.294 4.844 4.550 0.000 0.000 0.256 309 Y C 1.091 176.988 175.900 -0.005 0.000 1.159 309 Y CA -1.111 56.977 58.100 -0.018 0.000 1.261 309 Y CB -0.418 38.046 38.460 0.007 0.000 1.119 309 Y HN 0.091 nan 8.280 nan 0.000 0.524 310 E N 1.037 121.312 120.200 0.126 0.000 2.392 310 E HA -0.039 4.311 4.350 0.000 0.000 0.259 310 E C -0.249 176.380 176.600 0.048 0.000 1.108 310 E CA -0.278 56.172 56.400 0.084 0.000 0.916 310 E CB 0.704 30.449 29.700 0.075 0.000 0.989 310 E HN 0.305 nan 8.360 nan 0.000 0.432 311 N N 1.904 120.606 118.700 0.003 0.000 2.513 311 N HA 0.016 4.757 4.740 0.000 0.000 0.268 311 N C -1.840 173.601 175.510 -0.115 0.000 1.180 311 N CA -1.193 51.816 53.050 -0.068 0.000 0.948 311 N CB 0.903 39.341 38.487 -0.083 0.000 1.083 311 N HN 0.030 nan 8.380 nan 0.000 0.455 312 P HA -0.056 nan 4.420 nan 0.000 0.222 312 P C -0.520 176.679 177.300 -0.168 0.000 1.147 312 P CA 1.004 63.832 63.100 -0.454 0.000 0.790 312 P CB 0.314 31.319 31.700 -1.158 0.000 0.780 313 L N -1.005 120.071 121.223 -0.245 0.000 2.344 313 L HA 0.267 4.607 4.340 0.000 0.000 0.272 313 L C 0.574 177.254 176.870 -0.317 0.000 1.035 313 L CA -0.994 53.631 54.840 -0.358 0.000 0.807 313 L CB 0.989 42.723 42.059 -0.543 0.000 1.237 313 L HN -0.221 nan 8.230 nan 0.000 0.442 314 N N -0.356 118.066 118.700 -0.464 0.000 2.399 314 N HA 0.334 5.074 4.740 0.000 0.000 0.250 314 N C -0.656 174.681 175.510 -0.288 0.000 1.272 314 N CA -0.092 52.751 53.050 -0.344 0.000 0.928 314 N CB 0.827 39.076 38.487 -0.396 0.000 1.158 314 N HN 0.636 nan 8.380 nan 0.000 0.463 315 T N -1.175 113.402 114.554 0.039 0.000 2.886 315 T HA 0.663 5.013 4.350 0.000 0.000 0.292 315 T C -1.032 173.827 174.700 0.265 0.000 1.012 315 T CA -0.822 61.377 62.100 0.165 0.000 0.982 315 T CB 1.110 70.011 68.868 0.056 0.000 1.018 315 T HN 0.281 nan 8.240 nan 0.000 0.451 316 L N 2.141 123.510 121.223 0.243 0.000 2.455 316 L HA 0.554 4.895 4.340 0.000 0.000 0.264 316 L C -0.964 175.922 176.870 0.027 0.000 0.968 316 L CA 0.109 54.997 54.840 0.080 0.000 0.827 316 L CB 1.730 43.734 42.059 -0.091 0.000 1.317 316 L HN 0.857 nan 8.230 nan 0.000 0.407 317 D N 4.136 124.542 120.400 0.010 0.000 2.708 317 D HA -0.193 4.447 4.640 0.000 0.000 0.236 317 D C 1.037 177.345 176.300 0.013 0.000 1.146 317 D CA 1.526 55.528 54.000 0.003 0.000 0.662 317 D CB -1.156 39.635 40.800 -0.015 0.000 1.059 317 D HN 1.296 nan 8.370 nan 0.000 0.428 318 G N -0.573 108.241 108.800 0.023 0.000 2.168 318 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 318 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 318 G C 0.274 175.189 174.900 0.024 0.000 0.977 318 G CA 0.903 46.015 45.100 0.020 0.000 0.659 318 G HN 0.525 nan 8.290 nan 0.000 0.533 319 K N 0.078 120.504 120.400 0.043 0.000 2.443 319 K HA 0.687 5.007 4.320 0.000 0.000 0.252 319 K C 0.349 177.004 176.600 0.091 0.000 0.933 319 K CA -0.207 56.109 56.287 0.048 0.000 0.792 319 K CB 1.876 34.405 32.500 0.048 0.000 1.185 319 K HN 0.510 nan 8.250 nan 0.000 0.425 320 A N 2.701 125.532 122.820 0.019 0.000 2.445 320 A HA 0.335 4.655 4.320 0.000 0.000 0.242 320 A C -0.896 176.677 177.584 -0.018 0.000 1.075 320 A CA 0.277 52.276 52.037 -0.064 0.000 0.777 320 A CB -0.222 18.677 19.000 -0.169 0.000 1.013 320 A HN 0.696 nan 8.150 nan 0.000 0.493 321 Y N -1.210 118.973 120.300 -0.195 0.000 2.588 321 Y HA 0.739 5.289 4.550 0.000 0.000 0.343 321 Y C -1.245 174.507 175.900 -0.248 0.000 1.065 321 Y CA -1.853 56.154 58.100 -0.154 0.000 1.038 321 Y CB 0.953 39.401 38.460 -0.021 0.000 1.297 321 Y HN 0.443 nan 8.280 nan 0.000 0.467 322 F N 2.264 122.315 119.950 0.169 0.000 2.394 322 F HA 0.283 4.810 4.527 0.000 0.000 0.340 322 F C -0.005 175.972 175.800 0.295 0.000 1.105 322 F CA -0.716 57.356 58.000 0.119 0.000 1.124 322 F CB 0.630 39.745 39.000 0.192 0.000 1.145 322 F HN 0.595 nan 8.300 nan 0.000 0.505 323 Y N 3.897 124.358 120.300 0.268 0.000 2.881 323 Y HA -0.113 4.437 4.550 0.000 0.000 0.335 323 Y C 0.888 176.938 175.900 0.249 0.000 1.263 323 Y CA 0.054 58.335 58.100 0.300 0.000 1.572 323 Y CB -0.035 38.532 38.460 0.180 0.000 1.237 323 Y HN 0.737 nan 8.280 nan 0.000 0.568 324 Q N 3.495 123.136 119.800 -0.264 0.000 2.494 324 Q HA -0.385 3.955 4.340 0.000 0.000 0.272 324 Q C -0.034 175.916 176.000 -0.084 0.000 1.145 324 Q CA 0.741 56.350 55.803 -0.323 0.000 0.943 324 Q CB -1.442 26.983 28.738 -0.522 0.000 1.338 324 Q HN 0.922 nan 8.270 nan 0.000 0.492 325 N N -1.046 117.694 118.700 0.067 0.000 2.721 325 N HA -0.201 4.539 4.740 0.000 0.000 0.249 325 N C -0.228 175.317 175.510 0.059 0.000 1.072 325 N CA 1.151 54.266 53.050 0.109 0.000 0.710 325 N CB -0.939 37.576 38.487 0.046 0.000 0.993 325 N HN 0.401 nan 8.380 nan 0.000 0.547 326 L N 0.859 122.099 121.223 0.028 0.000 2.601 326 L HA 0.173 4.513 4.340 0.000 0.000 0.277 326 L C 0.728 177.487 176.870 -0.184 0.000 1.219 326 L CA 0.597 55.325 54.840 -0.187 0.000 0.915 326 L CB 0.332 42.172 42.059 -0.365 0.000 1.160 326 L HN 0.415 nan 8.230 nan 0.000 0.494 327 S N 3.249 118.859 115.700 -0.150 0.000 2.636 327 S HA 0.365 4.835 4.470 0.000 0.000 0.266 327 S C 0.724 175.480 174.600 0.261 0.000 1.147 327 S CA -0.732 57.523 58.200 0.091 0.000 0.815 327 S CB -0.091 63.181 63.200 0.119 0.000 1.119 327 S HN 0.473 nan 8.310 nan 0.000 0.470 328 F N 1.217 121.217 119.950 0.083 0.000 2.126 328 F HA -0.065 4.462 4.527 0.000 0.000 0.299 328 F C 2.572 178.400 175.800 0.048 0.000 1.096 328 F CA 1.193 59.241 58.000 0.080 0.000 1.255 328 F CB -0.150 38.886 39.000 0.059 0.000 0.997 328 F HN 0.557 nan 8.300 nan 0.000 0.479 329 K N 0.396 120.934 120.400 0.230 0.000 2.097 329 K HA -0.230 4.090 4.320 0.000 0.000 0.206 329 K C 1.965 178.632 176.600 0.111 0.000 1.049 329 K CA 1.347 57.716 56.287 0.136 0.000 0.933 329 K CB -0.193 32.361 32.500 0.090 0.000 0.717 329 K HN 0.140 nan 8.250 nan 0.000 0.442 330 K N 1.177 121.630 120.400 0.088 0.000 2.026 330 K HA -0.126 4.194 4.320 0.000 0.000 0.208 330 K C 1.992 178.642 176.600 0.084 0.000 1.048 330 K CA 1.240 57.558 56.287 0.052 0.000 0.929 330 K CB -0.035 32.456 32.500 -0.016 0.000 0.713 330 K HN 0.031 nan 8.250 nan 0.000 0.439 331 I N 1.119 121.741 120.570 0.086 0.000 2.179 331 I HA -0.299 3.871 4.170 0.000 0.000 0.242 331 I C 2.192 178.499 176.117 0.317 0.000 1.088 331 I CA 1.088 62.488 61.300 0.167 0.000 1.357 331 I CB -0.203 37.854 38.000 0.095 0.000 1.051 331 I HN 0.154 nan 8.210 nan 0.000 0.409 332 L N 0.474 121.825 121.223 0.213 0.000 2.042 332 L HA -0.234 4.106 4.340 0.000 0.000 0.210 332 L C 2.809 179.815 176.870 0.227 0.000 1.076 332 L CA 1.458 56.431 54.840 0.222 0.000 0.749 332 L CB -0.765 41.366 42.059 0.120 0.000 0.893 332 L HN 0.263 nan 8.230 nan 0.000 0.432 333 A N -0.420 122.502 122.820 0.170 0.000 1.933 333 A HA -0.254 4.066 4.320 0.000 0.000 0.218 333 A C 2.171 179.833 177.584 0.131 0.000 1.175 333 A CA 1.396 53.509 52.037 0.126 0.000 0.628 333 A CB -0.796 18.262 19.000 0.096 0.000 0.814 333 A HN 0.392 nan 8.150 nan 0.000 0.444 334 F N -0.433 119.507 119.950 -0.016 0.000 2.095 334 F HA -0.160 4.367 4.527 0.000 0.000 0.298 334 F C 1.853 177.486 175.800 -0.278 0.000 1.104 334 F CA 1.756 59.664 58.000 -0.153 0.000 1.232 334 F CB -0.399 38.477 39.000 -0.207 0.000 0.987 334 F HN 0.217 nan 8.300 nan 0.000 0.475 335 F N 0.630 120.583 119.950 0.006 0.000 2.259 335 F HA -0.064 4.463 4.527 0.000 0.000 0.298 335 F C 2.478 178.182 175.800 -0.159 0.000 1.088 335 F CA 1.501 59.408 58.000 -0.154 0.000 1.358 335 F CB -0.667 38.326 39.000 -0.012 0.000 1.040 335 F HN -0.098 nan 8.300 nan 0.000 0.505 336 K N -0.050 120.416 120.400 0.109 0.000 2.057 336 K HA -0.159 4.161 4.320 0.000 0.000 0.207 336 K C 1.924 178.492 176.600 -0.053 0.000 1.049 336 K CA 1.876 58.209 56.287 0.076 0.000 0.931 336 K CB -0.302 32.255 32.500 0.096 0.000 0.714 336 K HN 0.135 nan 8.250 nan 0.000 0.440 337 T N 1.600 116.076 114.554 -0.130 0.000 2.746 337 T HA -0.116 4.234 4.350 0.000 0.000 0.267 337 T C 1.827 176.352 174.700 -0.292 0.000 1.039 337 T CA 1.482 63.474 62.100 -0.179 0.000 1.142 337 T CB -0.142 68.614 68.868 -0.186 0.000 0.866 337 T HN 0.194 nan 8.240 nan 0.000 0.444 338 I N 0.663 120.899 120.570 -0.556 0.000 2.142 338 I HA -0.143 4.027 4.170 0.000 0.000 0.240 338 I C 2.273 178.194 176.117 -0.328 0.000 1.078 338 I CA 1.265 62.120 61.300 -0.741 0.000 1.343 338 I CB -0.401 36.903 38.000 -1.159 0.000 1.046 338 I HN 0.189 nan 8.210 nan 0.000 0.405 339 L N 0.211 121.305 121.223 -0.215 0.000 2.079 339 L HA -0.216 4.124 4.340 0.000 0.000 0.210 339 L C 2.244 179.075 176.870 -0.065 0.000 1.081 339 L CA 1.495 56.270 54.840 -0.108 0.000 0.752 339 L CB -0.543 41.476 42.059 -0.066 0.000 0.896 339 L HN 0.294 nan 8.230 nan 0.000 0.433 340 E N -0.766 119.398 120.200 -0.061 0.000 2.435 340 E HA -0.045 4.305 4.350 0.000 0.000 0.195 340 E C 0.525 177.104 176.600 -0.034 0.000 1.029 340 E CA -0.141 56.239 56.400 -0.034 0.000 0.865 340 E CB 0.093 29.780 29.700 -0.022 0.000 0.833 340 E HN 0.266 nan 8.360 nan 0.000 0.510 341 N N 1.416 120.091 118.700 -0.042 0.000 2.422 341 N HA -0.001 4.739 4.740 0.000 0.000 0.266 341 N C -0.224 175.271 175.510 -0.025 0.000 1.007 341 N CA -0.017 53.022 53.050 -0.019 0.000 0.941 341 N CB 1.127 39.631 38.487 0.028 0.000 1.115 341 N HN -0.075 nan 8.380 nan 0.000 0.492 342 D N 1.348 121.719 120.400 -0.048 0.000 2.347 342 D HA -0.029 4.611 4.640 0.000 0.000 0.213 342 D C 0.023 176.249 176.300 -0.124 0.000 0.985 342 D CA 0.620 54.580 54.000 -0.067 0.000 0.879 342 D CB 0.202 40.966 40.800 -0.060 0.000 0.919 342 D HN 0.465 nan 8.370 nan 0.000 0.526 343 T N 1.933 116.378 114.554 -0.182 0.000 2.928 343 T HA 0.076 4.426 4.350 0.000 0.000 0.305 343 T C 0.573 175.001 174.700 -0.453 0.000 1.035 343 T CA 0.056 61.927 62.100 -0.382 0.000 1.145 343 T CB 1.248 69.755 68.868 -0.603 0.000 0.963 343 T HN -0.069 nan 8.240 nan 0.000 0.545 344 I N 3.685 123.963 120.570 -0.487 0.000 2.382 344 I HA 0.216 4.386 4.170 0.000 0.000 0.285 344 I C -0.112 175.689 176.117 -0.527 0.000 1.007 344 I CA -0.610 60.422 61.300 -0.447 0.000 1.142 344 I CB 1.183 38.932 38.000 -0.418 0.000 1.289 344 I HN 0.770 nan 8.210 nan 0.000 0.453 345 Y N 4.355 124.502 120.300 -0.255 0.000 2.510 345 Y HA 0.018 4.569 4.550 0.000 0.000 0.273 345 Y C 1.692 177.514 175.900 -0.129 0.000 1.119 345 Y CA -0.049 57.934 58.100 -0.196 0.000 1.286 345 Y CB -0.148 38.179 38.460 -0.220 0.000 1.061 345 Y HN 0.516 nan 8.280 nan 0.000 0.542 346 H N -0.184 118.925 119.070 0.064 0.000 2.679 346 H HA 0.077 4.633 4.556 0.000 0.000 0.369 346 H C -0.617 174.713 175.328 0.003 0.000 1.178 346 H CA -0.694 55.371 56.048 0.030 0.000 1.419 346 H CB 0.701 30.447 29.762 -0.026 0.000 1.458 346 H HN 0.055 nan 8.280 nan 0.000 0.605 347 D N 1.381 121.905 120.400 0.206 0.000 2.423 347 D HA 0.092 4.732 4.640 0.000 0.000 0.238 347 D C 0.258 176.665 176.300 0.178 0.000 1.142 347 D CA 0.266 54.341 54.000 0.124 0.000 0.884 347 D CB 0.618 41.463 40.800 0.076 0.000 1.199 347 D HN 0.487 nan 8.370 nan 0.000 0.438 348 N N 0.000 118.748 118.700 0.080 0.000 1.763 348 N HA 0.000 4.740 4.740 0.000 0.000 0.220 348 N CA 0.000 53.092 53.050 0.070 0.000 0.885 348 N CB 0.000 38.501 38.487 0.023 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667