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 3qj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 D N 1.797 122.203 120.400 0.009 0.000 2.169 2 D HA 0.148 4.788 4.640 0.000 0.000 0.253 2 D C -2.035 174.269 176.300 0.007 0.000 1.257 2 D CA -0.897 53.107 54.000 0.007 0.000 0.976 2 D CB -1.281 39.523 40.800 0.006 0.000 1.195 2 D HN 0.111 nan 8.370 nan 0.000 0.534 3 P HA 0.003 nan 4.420 nan 0.000 0.258 3 P C -1.835 175.472 177.300 0.011 0.000 1.172 3 P CA -0.072 63.031 63.100 0.006 0.000 0.762 3 P CB -0.335 31.366 31.700 0.002 0.000 0.764 4 P HA -0.294 nan 4.420 nan 0.000 0.271 4 P C -0.632 176.685 177.300 0.029 0.000 1.272 4 P CA 1.355 64.467 63.100 0.021 0.000 1.296 4 P CB -0.493 31.215 31.700 0.014 0.000 0.698 5 A N -1.987 120.851 122.820 0.030 0.000 2.541 5 A HA 0.487 4.807 4.320 0.000 0.000 0.285 5 A C 0.144 177.748 177.584 0.033 0.000 1.058 5 A CA -0.231 51.835 52.037 0.049 0.000 0.886 5 A CB -0.109 18.942 19.000 0.086 0.000 1.411 5 A HN 0.732 nan 8.150 nan 0.000 0.403 6 c N 1.338 119.947 118.600 0.015 0.000 2.522 6 c HA 0.413 4.983 4.570 0.000 0.000 0.394 6 c C 1.795 175.887 174.090 0.003 0.000 1.359 6 c CA 1.012 57.338 56.329 -0.006 0.000 1.667 6 c CB -0.921 41.570 42.510 -0.032 0.000 2.595 6 c HN 2.819 nan 8.230 nan 0.000 0.604 7 G N 1.802 110.587 108.800 -0.026 0.000 2.184 7 G HA2 -0.162 3.798 3.960 0.000 0.000 0.264 7 G HA3 -0.162 3.798 3.960 0.000 0.000 0.264 7 G C 0.415 175.289 174.900 -0.043 0.000 0.975 7 G CA 0.701 45.774 45.100 -0.045 0.000 0.642 7 G HN 2.345 nan 8.290 nan 0.000 0.536 8 S N -0.580 115.107 115.700 -0.023 0.000 3.317 8 S HA -0.233 4.237 4.470 0.000 0.000 0.358 8 S C 0.807 175.387 174.600 -0.035 0.000 0.945 8 S CA 1.145 59.331 58.200 -0.023 0.000 1.279 8 S CB -1.265 61.914 63.200 -0.035 0.000 0.905 8 S HN 0.908 nan 8.310 nan 0.000 0.507 9 I N 0.708 121.280 120.570 0.003 0.000 2.634 9 I HA 0.095 4.265 4.170 0.000 0.000 0.284 9 I C 0.797 176.921 176.117 0.012 0.000 1.124 9 I CA -0.380 60.930 61.300 0.016 0.000 1.417 9 I CB 0.585 38.667 38.000 0.136 0.000 1.396 9 I HN 0.068 nan 8.210 nan 0.000 0.571 10 V N 8.356 128.240 119.914 -0.051 0.000 2.427 10 V HA 0.151 4.271 4.120 0.000 0.000 0.268 10 V C -1.943 174.262 176.094 0.184 0.000 1.046 10 V CA -1.446 60.854 62.300 0.000 0.000 0.970 10 V CB 0.459 32.167 31.823 -0.192 0.000 1.001 10 V HN 0.609 nan 8.190 nan 0.000 0.476 11 P HA 0.219 nan 4.420 nan 0.000 0.270 11 P C 0.809 178.133 177.300 0.040 0.000 1.223 11 P CA -0.293 62.872 63.100 0.107 0.000 0.785 11 P CB 0.751 32.476 31.700 0.042 0.000 0.923 12 R N 1.160 121.599 120.500 -0.103 0.000 2.132 12 R HA -0.210 4.131 4.340 0.000 0.000 0.233 12 R C 2.182 178.032 176.300 -0.750 0.000 1.125 12 R CA 1.936 57.701 56.100 -0.558 0.000 0.914 12 R CB -0.571 29.505 30.300 -0.374 0.000 0.845 12 R HN 0.451 nan 8.270 nan 0.000 0.431 13 R N 0.490 120.769 120.500 -0.368 0.000 2.154 13 R HA -0.201 4.140 4.340 0.000 0.000 0.248 13 R C 2.192 178.388 176.300 -0.174 0.000 1.155 13 R CA 1.472 57.417 56.100 -0.257 0.000 0.979 13 R CB -0.250 29.969 30.300 -0.135 0.000 0.869 13 R HN 0.431 nan 8.270 nan 0.000 0.452 14 E N 0.181 120.324 120.200 -0.095 0.000 2.268 14 E HA -0.149 4.201 4.350 0.000 0.000 0.195 14 E C 0.729 177.436 176.600 0.178 0.000 0.995 14 E CA 0.796 57.228 56.400 0.054 0.000 0.836 14 E CB 0.141 29.910 29.700 0.115 0.000 0.763 14 E HN 0.543 nan 8.360 nan 0.000 0.491 15 W N -0.039 121.324 121.300 0.105 0.000 3.015 15 W HA 0.386 5.046 4.660 0.000 0.000 0.429 15 W C -0.507 176.044 176.519 0.053 0.000 0.976 15 W CA -0.650 56.758 57.345 0.105 0.000 2.086 15 W CB -0.454 29.099 29.460 0.156 0.000 1.125 15 W HN -0.093 nan 8.180 nan 0.000 0.721 16 R N 0.566 121.065 120.500 -0.001 0.000 3.516 16 R HA -0.183 4.157 4.340 0.000 0.000 0.271 16 R C 0.481 176.689 176.300 -0.154 0.000 1.098 16 R CA 0.918 56.982 56.100 -0.059 0.000 0.732 16 R CB -2.155 28.167 30.300 0.037 0.000 1.152 16 R HN 0.275 nan 8.270 nan 0.000 0.455 17 A N 1.035 123.550 122.820 -0.509 0.000 2.477 17 A HA 0.359 4.679 4.320 0.000 0.000 0.246 17 A C 0.876 178.277 177.584 -0.307 0.000 1.078 17 A CA -0.243 51.414 52.037 -0.633 0.000 0.770 17 A CB 0.324 18.346 19.000 -1.630 0.000 1.011 17 A HN 0.313 nan 8.150 nan 0.000 0.494 18 L N 1.959 123.098 121.223 -0.139 0.000 2.453 18 L HA 0.295 4.635 4.340 0.000 0.000 0.272 18 L C 1.197 178.014 176.870 -0.087 0.000 1.182 18 L CA -0.135 54.661 54.840 -0.074 0.000 0.858 18 L CB 0.403 42.456 42.059 -0.011 0.000 1.120 18 L HN 0.829 nan 8.230 nan 0.000 0.474 19 A N 3.084 125.861 122.820 -0.072 0.000 2.540 19 A HA 0.171 4.491 4.320 0.000 0.000 0.239 19 A C 0.567 178.137 177.584 -0.023 0.000 1.061 19 A CA 0.073 52.074 52.037 -0.060 0.000 0.758 19 A CB 0.255 19.229 19.000 -0.044 0.000 0.991 19 A HN 0.732 nan 8.150 nan 0.000 0.502 20 S N 0.613 116.303 115.700 -0.017 0.000 2.589 20 S HA 0.212 4.682 4.470 0.000 0.000 0.265 20 S C 0.538 175.148 174.600 0.017 0.000 1.342 20 S CA -0.002 58.207 58.200 0.016 0.000 1.005 20 S CB 0.280 63.491 63.200 0.018 0.000 0.909 20 S HN 0.651 nan 8.310 nan 0.000 0.555 21 E N 0.751 120.970 120.200 0.032 0.000 2.759 21 E HA 0.187 4.537 4.350 0.000 0.000 0.220 21 E C -0.531 176.086 176.600 0.027 0.000 0.974 21 E CA -0.144 56.272 56.400 0.027 0.000 1.148 21 E CB 0.154 29.874 29.700 0.034 0.000 1.059 21 E HN 0.499 nan 8.360 nan 0.000 0.493 22 c N 0.814 119.430 118.600 0.028 0.000 2.539 22 c HA 0.347 4.917 4.570 0.000 0.000 0.392 22 c C 1.744 175.841 174.090 0.012 0.000 1.269 22 c CA -0.182 56.159 56.329 0.019 0.000 2.250 22 c CB 0.435 42.956 42.510 0.018 0.000 2.584 22 c HN 0.400 nan 8.230 nan 0.000 0.589 23 R N -0.048 120.456 120.500 0.007 0.000 2.573 23 R HA 0.105 4.445 4.340 0.000 0.000 0.224 23 R C 0.090 176.395 176.300 0.008 0.000 0.904 23 R CA -0.321 55.784 56.100 0.009 0.000 0.995 23 R CB 0.061 30.366 30.300 0.008 0.000 1.430 23 R HN 0.700 nan 8.270 nan 0.000 0.631 24 E N 2.631 122.832 120.200 0.000 0.000 2.585 24 E HA -0.049 4.301 4.350 0.000 0.000 0.252 24 E C -0.467 176.142 176.600 0.015 0.000 0.981 24 E CA 0.718 57.118 56.400 0.001 0.000 0.943 24 E CB 0.526 30.216 29.700 -0.016 0.000 0.923 24 E HN 0.045 nan 8.360 nan 0.000 0.486 25 R N 2.690 123.205 120.500 0.024 0.000 2.540 25 R HA 0.399 4.739 4.340 0.000 0.000 0.287 25 R C -0.302 176.031 176.300 0.054 0.000 0.980 25 R CA -0.771 55.354 56.100 0.042 0.000 0.966 25 R CB 1.088 31.414 30.300 0.042 0.000 1.106 25 R HN 0.367 nan 8.270 nan 0.000 0.480 26 L N 1.642 122.912 121.223 0.080 0.000 2.380 26 L HA 0.211 4.551 4.340 0.000 0.000 0.273 26 L C 0.192 177.119 176.870 0.095 0.000 1.138 26 L CA -0.111 54.791 54.840 0.102 0.000 0.832 26 L CB 1.243 43.390 42.059 0.148 0.000 1.124 26 L HN 0.661 nan 8.230 nan 0.000 0.454 27 T N 2.540 117.147 114.554 0.088 0.000 3.364 27 T HA 0.204 4.554 4.350 0.000 0.000 0.323 27 T C 0.307 175.055 174.700 0.081 0.000 1.323 27 T CA -0.739 61.405 62.100 0.073 0.000 1.073 27 T CB -0.650 68.252 68.868 0.057 0.000 1.150 27 T HN 0.508 nan 8.240 nan 0.000 0.727 28 R N 2.172 122.722 120.500 0.084 0.000 2.734 28 R HA 0.312 4.652 4.340 0.000 0.000 0.266 28 R C -2.340 173.990 176.300 0.050 0.000 1.044 28 R CA -1.366 54.780 56.100 0.077 0.000 1.128 28 R CB -0.641 29.702 30.300 0.071 0.000 1.010 28 R HN 0.231 nan 8.270 nan 0.000 0.461 29 P HA 0.094 nan 4.420 nan 0.000 0.282 29 P C -0.334 177.009 177.300 0.071 0.000 1.262 29 P CA -0.476 62.651 63.100 0.045 0.000 0.773 29 P CB 1.143 32.857 31.700 0.024 0.000 0.879 30 V N 4.507 124.486 119.914 0.108 0.000 2.843 30 V HA 0.089 4.209 4.120 0.000 0.000 0.305 30 V C 2.121 178.286 176.094 0.117 0.000 1.065 30 V CA -0.002 62.387 62.300 0.149 0.000 1.116 30 V CB 0.586 32.545 31.823 0.226 0.000 0.968 30 V HN 0.676 nan 8.190 nan 0.000 0.487 31 R N 2.587 123.132 120.500 0.075 0.000 2.146 31 R HA 0.128 4.468 4.340 0.000 0.000 0.206 31 R C 0.013 176.231 176.300 -0.137 0.000 1.049 31 R CA 0.439 56.468 56.100 -0.118 0.000 1.029 31 R CB 0.084 30.132 30.300 -0.420 0.000 0.949 31 R HN 0.620 nan 8.270 nan 0.000 0.471 32 Y N -0.394 120.064 120.300 0.264 0.000 2.453 32 Y HA 0.561 5.111 4.550 0.000 0.000 0.326 32 Y C -0.583 175.479 175.900 0.270 0.000 1.186 32 Y CA -1.090 57.184 58.100 0.291 0.000 1.200 32 Y CB 2.155 40.824 38.460 0.350 0.000 1.247 32 Y HN -0.322 nan 8.280 nan 0.000 0.482 33 V N 2.898 123.076 119.914 0.440 0.000 2.462 33 V HA 0.271 4.391 4.120 0.000 0.000 0.288 33 V C -1.123 175.134 176.094 0.271 0.000 1.020 33 V CA -0.869 61.613 62.300 0.303 0.000 0.857 33 V CB 1.423 33.403 31.823 0.261 0.000 1.013 33 V HN 0.543 nan 8.190 nan 0.000 0.431 34 V N 5.695 125.728 119.914 0.198 0.000 2.364 34 V HA 0.405 4.525 4.120 0.000 0.000 0.272 34 V C 0.197 176.345 176.094 0.091 0.000 1.036 34 V CA -0.628 61.753 62.300 0.134 0.000 0.880 34 V CB 1.483 33.381 31.823 0.126 0.000 0.991 34 V HN 0.537 nan 8.190 nan 0.000 0.460 35 V N 5.423 125.415 119.914 0.130 0.000 2.498 35 V HA 0.600 4.720 4.120 0.000 0.000 0.279 35 V C 0.547 176.694 176.094 0.089 0.000 1.048 35 V CA 0.180 62.560 62.300 0.134 0.000 0.967 35 V CB 1.378 33.265 31.823 0.106 0.000 0.988 35 V HN 1.111 nan 8.190 nan 0.000 0.473 36 S N 3.268 119.024 115.700 0.093 0.000 2.851 36 S HA 0.742 5.212 4.470 0.000 0.000 0.313 36 S C -0.994 173.755 174.600 0.248 0.000 1.163 36 S CA -0.774 57.503 58.200 0.127 0.000 0.850 36 S CB 2.262 65.446 63.200 -0.027 0.000 1.245 36 S HN 1.017 nan 8.310 nan 0.000 0.558 37 H N -0.757 118.396 119.070 0.139 0.000 3.017 37 H HA 0.398 4.954 4.556 0.000 0.000 0.340 37 H C 0.859 176.269 175.328 0.136 0.000 1.014 37 H CA -0.043 56.133 56.048 0.213 0.000 1.341 37 H CB 0.670 30.634 29.762 0.336 0.000 1.739 37 H HN 0.837 nan 8.280 nan 0.000 0.506 38 T N 1.423 115.973 114.554 -0.006 0.000 2.653 38 T HA -0.271 4.079 4.350 0.000 0.000 0.267 38 T C 1.595 176.213 174.700 -0.137 0.000 1.037 38 T CA 3.217 65.307 62.100 -0.018 0.000 1.159 38 T CB -0.564 68.282 68.868 -0.036 0.000 0.859 38 T HN 1.786 nan 8.240 nan 0.000 0.449 39 A N -0.173 122.383 122.820 -0.440 0.000 3.595 39 A HA 0.093 4.414 4.320 0.000 0.000 0.236 39 A C 1.248 178.665 177.584 -0.280 0.000 1.044 39 A CA 1.183 52.919 52.037 -0.502 0.000 1.645 39 A CB -2.307 16.539 19.000 -0.256 0.000 0.926 39 A HN 1.496 nan 8.150 nan 0.000 0.816 40 G N -0.212 108.457 108.800 -0.218 0.000 2.531 40 G HA2 0.506 4.466 3.960 0.000 0.000 0.253 40 G HA3 0.506 4.466 3.960 0.000 0.000 0.253 40 G C 0.359 175.154 174.900 -0.175 0.000 1.439 40 G CA 0.593 45.584 45.100 -0.183 0.000 1.056 40 G HN 0.987 nan 8.290 nan 0.000 0.555 41 S N -0.046 115.541 115.700 -0.190 0.000 2.560 41 S HA 0.265 4.735 4.470 0.000 0.000 0.284 41 S C -0.307 174.169 174.600 -0.207 0.000 1.327 41 S CA -0.212 57.829 58.200 -0.265 0.000 1.055 41 S CB -0.175 62.895 63.200 -0.216 0.000 0.868 41 S HN 0.607 nan 8.310 nan 0.000 0.506 42 H N 0.161 119.165 119.070 -0.110 0.000 2.458 42 H HA 0.648 5.204 4.556 0.000 0.000 0.330 42 H C 0.101 175.405 175.328 -0.041 0.000 1.111 42 H CA -1.240 54.762 56.048 -0.076 0.000 1.245 42 H CB 0.276 29.988 29.762 -0.084 0.000 1.456 42 H HN 0.616 nan 8.280 nan 0.000 0.488 43 c N 1.688 120.340 118.600 0.086 0.000 2.470 43 c HA 0.562 5.132 4.570 0.000 0.000 0.341 43 c C 0.318 174.459 174.090 0.084 0.000 1.190 43 c CA -0.626 55.729 56.329 0.043 0.000 1.904 43 c CB 1.838 44.337 42.510 -0.018 0.000 2.354 43 c HN 1.072 nan 8.230 nan 0.000 0.509 44 D N -0.622 119.819 120.400 0.069 0.000 2.594 44 D HA 0.163 4.803 4.640 0.000 0.000 0.256 44 D C -0.213 176.125 176.300 0.063 0.000 1.393 44 D CA 0.109 54.154 54.000 0.076 0.000 0.797 44 D CB 0.414 41.260 40.800 0.077 0.000 1.110 44 D HN 0.584 nan 8.370 nan 0.000 0.495 45 T N 0.936 115.525 114.554 0.058 0.000 2.933 45 T HA 0.341 4.691 4.350 0.000 0.000 0.305 45 T C -2.203 172.544 174.700 0.079 0.000 1.092 45 T CA -1.249 60.887 62.100 0.060 0.000 1.008 45 T CB 2.740 71.635 68.868 0.045 0.000 1.102 45 T HN -0.380 nan 8.240 nan 0.000 0.469 46 P HA -0.170 nan 4.420 nan 0.000 0.216 46 P C 1.296 178.679 177.300 0.139 0.000 1.157 46 P CA 1.500 64.687 63.100 0.146 0.000 0.880 46 P CB 0.144 31.906 31.700 0.104 0.000 0.791 47 A N -0.232 122.641 122.820 0.089 0.000 1.898 47 A HA -0.169 4.151 4.320 0.000 0.000 0.216 47 A C 2.306 179.916 177.584 0.043 0.000 1.181 47 A CA 2.299 54.379 52.037 0.071 0.000 0.620 47 A CB -1.596 17.435 19.000 0.052 0.000 0.819 47 A HN 0.349 nan 8.150 nan 0.000 0.442 48 S N -2.053 113.663 115.700 0.027 0.000 2.522 48 S HA -0.065 4.405 4.470 0.000 0.000 0.227 48 S C 1.509 176.081 174.600 -0.047 0.000 0.986 48 S CA 0.990 59.187 58.200 -0.005 0.000 0.929 48 S CB -0.767 62.434 63.200 0.001 0.000 0.769 48 S HN 0.507 nan 8.310 nan 0.000 0.529 49 c N 0.894 119.464 118.600 -0.051 0.000 2.735 49 c HA 0.600 5.171 4.570 0.000 0.000 0.271 49 c C 2.900 176.728 174.090 -0.436 0.000 1.281 49 c CA 0.053 56.259 56.329 -0.206 0.000 1.719 49 c CB -0.947 41.496 42.510 -0.112 0.000 2.024 49 c HN 0.763 nan 8.230 nan 0.000 0.566 50 A N 0.045 122.766 122.820 -0.165 0.000 1.975 50 A HA -0.134 4.186 4.320 0.000 0.000 0.215 50 A C 2.067 179.620 177.584 -0.053 0.000 1.170 50 A CA 1.385 53.380 52.037 -0.072 0.000 0.656 50 A CB -0.435 18.688 19.000 0.205 0.000 0.821 50 A HN 0.491 nan 8.150 nan 0.000 0.449 51 Q N -0.529 119.243 119.800 -0.048 0.000 2.230 51 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 51 Q C 1.973 177.920 176.000 -0.089 0.000 0.963 51 Q CA 1.920 57.706 55.803 -0.028 0.000 0.866 51 Q CB -0.250 28.478 28.738 -0.017 0.000 0.931 51 Q HN 0.571 nan 8.270 nan 0.000 0.452 52 Q N -0.793 118.901 119.800 -0.177 0.000 2.163 52 Q HA 0.206 4.546 4.340 0.000 0.000 0.198 52 Q C 1.724 177.547 176.000 -0.294 0.000 0.954 52 Q CA 1.485 57.163 55.803 -0.210 0.000 0.851 52 Q CB -0.413 28.195 28.738 -0.217 0.000 0.928 52 Q HN 0.406 nan 8.270 nan 0.000 0.459 53 A N 0.066 122.593 122.820 -0.488 0.000 1.929 53 A HA -0.178 4.142 4.320 0.000 0.000 0.216 53 A C 2.006 179.332 177.584 -0.430 0.000 1.176 53 A CA 1.447 53.052 52.037 -0.720 0.000 0.628 53 A CB -0.557 17.579 19.000 -1.439 0.000 0.816 53 A HN 0.505 nan 8.150 nan 0.000 0.444 54 Q N -0.315 119.431 119.800 -0.090 0.000 2.167 54 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 54 Q C 1.566 177.614 176.000 0.080 0.000 0.970 54 Q CA 1.551 57.490 55.803 0.227 0.000 0.855 54 Q CB -0.121 28.759 28.738 0.235 0.000 0.911 54 Q HN 0.628 nan 8.270 nan 0.000 0.438 55 N N -0.271 118.415 118.700 -0.024 0.000 2.106 55 N HA -0.121 4.619 4.740 0.000 0.000 0.188 55 N C 1.792 177.268 175.510 -0.056 0.000 1.029 55 N CA 1.131 54.161 53.050 -0.033 0.000 0.848 55 N CB -0.376 38.073 38.487 -0.063 0.000 1.007 55 N HN 0.051 nan 8.380 nan 0.000 0.423 56 V N 1.588 121.422 119.914 -0.133 0.000 2.261 56 V HA -0.246 3.874 4.120 0.000 0.000 0.246 56 V C 2.560 178.501 176.094 -0.254 0.000 1.047 56 V CA 1.714 63.876 62.300 -0.231 0.000 1.015 56 V CB -0.625 31.046 31.823 -0.254 0.000 0.642 56 V HN 0.400 nan 8.190 nan 0.000 0.446 57 Q N -0.353 119.394 119.800 -0.088 0.000 2.133 57 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 57 Q C 2.418 178.458 176.000 0.067 0.000 0.991 57 Q CA 2.374 58.215 55.803 0.064 0.000 0.867 57 Q CB -0.313 28.598 28.738 0.287 0.000 0.911 57 Q HN 0.610 nan 8.270 nan 0.000 0.417 58 S N -0.743 114.990 115.700 0.055 0.000 2.365 58 S HA -0.263 4.208 4.470 0.000 0.000 0.221 58 S C 1.699 176.321 174.600 0.038 0.000 1.037 58 S CA 1.629 59.857 58.200 0.046 0.000 1.060 58 S CB -0.721 62.503 63.200 0.040 0.000 0.974 58 S HN 0.675 nan 8.310 nan 0.000 0.427 59 Y N 1.084 121.324 120.300 -0.099 0.000 2.241 59 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 59 Y C 2.255 178.097 175.900 -0.097 0.000 1.166 59 Y CA 2.343 60.381 58.100 -0.103 0.000 1.203 59 Y CB -0.282 38.108 38.460 -0.116 0.000 0.977 59 Y HN 0.567 nan 8.280 nan 0.000 0.529 60 H N -2.816 116.222 119.070 -0.052 0.000 2.448 60 H HA -0.065 4.491 4.556 0.000 0.000 0.292 60 H C 2.052 177.244 175.328 -0.226 0.000 1.035 60 H CA 0.882 56.753 56.048 -0.295 0.000 1.349 60 H CB 0.320 30.026 29.762 -0.093 0.000 1.425 60 H HN 0.205 nan 8.280 nan 0.000 0.539 61 V N 0.483 120.430 119.914 0.053 0.000 2.391 61 V HA -0.097 4.023 4.120 0.000 0.000 0.237 61 V C 2.211 178.284 176.094 -0.035 0.000 1.046 61 V CA 1.065 63.387 62.300 0.036 0.000 1.053 61 V CB -0.098 31.768 31.823 0.072 0.000 0.704 61 V HN 0.242 nan 8.190 nan 0.000 0.475 62 R N 0.426 120.897 120.500 -0.048 0.000 2.075 62 R HA -0.126 4.214 4.340 0.000 0.000 0.230 62 R C 2.226 178.438 176.300 -0.147 0.000 1.140 62 R CA 1.928 57.982 56.100 -0.078 0.000 0.928 62 R CB -0.507 29.753 30.300 -0.067 0.000 0.834 62 R HN 0.474 nan 8.270 nan 0.000 0.429 63 N N 0.781 119.334 118.700 -0.245 0.000 2.081 63 N HA -0.079 4.661 4.740 0.000 0.000 0.191 63 N C 1.921 177.219 175.510 -0.353 0.000 1.053 63 N CA 1.171 54.001 53.050 -0.367 0.000 0.846 63 N CB -0.379 37.686 38.487 -0.703 0.000 1.032 63 N HN 0.113 nan 8.380 nan 0.000 0.431 64 L N -0.046 120.910 121.223 -0.444 0.000 2.362 64 L HA 0.004 4.344 4.340 0.000 0.000 0.219 64 L C 1.408 178.058 176.870 -0.367 0.000 1.134 64 L CA 0.819 55.367 54.840 -0.485 0.000 0.807 64 L CB -0.479 41.044 42.059 -0.893 0.000 0.927 64 L HN 0.416 nan 8.230 nan 0.000 0.447 65 G N -1.981 106.677 108.800 -0.236 0.000 2.195 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 65 G C -0.006 174.964 174.900 0.117 0.000 0.984 65 G CA -0.269 44.804 45.100 -0.045 0.000 0.633 65 G HN 0.120 nan 8.290 nan 0.000 0.525 66 W N 0.608 121.902 121.300 -0.010 0.000 2.123 66 W HA 0.439 5.099 4.660 0.000 0.000 0.351 66 W C 1.972 178.496 176.519 0.008 0.000 1.292 66 W CA -0.675 56.661 57.345 -0.016 0.000 1.263 66 W CB -0.664 28.764 29.460 -0.053 0.000 1.165 66 W HN 0.572 nan 8.180 nan 0.000 0.590 67 c N -1.234 117.510 118.600 0.240 0.000 2.466 67 c HA 0.045 4.615 4.570 0.000 0.000 0.283 67 c C 0.372 174.546 174.090 0.140 0.000 1.472 67 c CA 0.587 56.998 56.329 0.137 0.000 1.765 67 c CB -1.634 40.923 42.510 0.079 0.000 1.724 67 c HN 0.616 nan 8.230 nan 0.000 0.560 68 D N -1.972 118.555 120.400 0.212 0.000 2.804 68 D HA 0.192 4.832 4.640 0.000 0.000 0.309 68 D C -0.861 175.627 176.300 0.313 0.000 1.311 68 D CA -0.205 53.917 54.000 0.204 0.000 0.765 68 D CB 1.058 41.937 40.800 0.131 0.000 1.293 68 D HN 0.155 nan 8.370 nan 0.000 0.434 69 V N 1.331 121.431 119.914 0.309 0.000 2.928 69 V HA 0.419 4.539 4.120 0.000 0.000 0.307 69 V C 1.556 177.868 176.094 0.365 0.000 1.105 69 V CA 1.524 64.056 62.300 0.386 0.000 1.223 69 V CB 0.774 32.776 31.823 0.297 0.000 0.930 69 V HN 0.698 nan 8.190 nan 0.000 0.499 70 G N 5.070 114.168 108.800 0.497 0.000 2.552 70 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 70 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 70 G C 0.229 175.101 174.900 -0.047 0.000 1.240 70 G CA 1.065 46.189 45.100 0.040 0.000 0.796 70 G HN 0.827 nan 8.290 nan 0.000 0.568 71 Y N 0.971 121.433 120.300 0.271 0.000 2.457 71 Y HA 0.168 4.718 4.550 0.000 0.000 0.341 71 Y C 1.785 177.675 175.900 -0.016 0.000 1.240 71 Y CA -0.342 57.824 58.100 0.110 0.000 1.437 71 Y CB 0.248 38.738 38.460 0.050 0.000 1.328 71 Y HN 0.050 nan 8.280 nan 0.000 0.588 72 N N 0.774 119.484 118.700 0.017 0.000 2.188 72 N HA -0.069 4.671 4.740 0.000 0.000 0.184 72 N C -0.698 174.390 175.510 -0.702 0.000 1.018 72 N CA 1.277 54.130 53.050 -0.328 0.000 0.858 72 N CB 0.011 38.324 38.487 -0.291 0.000 0.989 72 N HN 0.418 nan 8.380 nan 0.000 0.426 73 F N -0.158 119.743 119.950 -0.082 0.000 2.601 73 F HA 0.447 4.974 4.527 -0.000 0.000 0.309 73 F C -0.696 175.052 175.800 -0.087 0.000 1.089 73 F CA -0.920 57.018 58.000 -0.105 0.000 0.940 73 F CB 1.462 40.316 39.000 -0.242 0.000 1.273 73 F HN -0.305 nan 8.300 nan 0.000 0.450 74 L N 3.879 125.177 121.223 0.125 0.000 2.342 74 L HA 0.625 4.965 4.340 0.000 0.000 0.271 74 L C -0.901 175.952 176.870 -0.030 0.000 1.008 74 L CA -0.544 54.279 54.840 -0.028 0.000 0.818 74 L CB 1.692 43.702 42.059 -0.081 0.000 1.296 74 L HN 0.313 nan 8.230 nan 0.000 0.427 75 I N 1.618 122.064 120.570 -0.207 0.000 2.406 75 I HA 0.499 4.670 4.170 0.000 0.000 0.290 75 I C 0.547 176.583 176.117 -0.135 0.000 0.999 75 I CA -0.456 60.679 61.300 -0.276 0.000 1.124 75 I CB 1.200 38.722 38.000 -0.798 0.000 1.289 75 I HN 0.607 nan 8.210 nan 0.000 0.441 76 G N 3.848 112.687 108.800 0.065 0.000 2.425 76 G HA2 0.357 4.317 3.960 0.000 0.000 0.302 76 G HA3 0.357 4.317 3.960 0.000 0.000 0.302 76 G C 0.367 175.314 174.900 0.078 0.000 1.159 76 G CA -0.316 44.851 45.100 0.112 0.000 0.865 76 G HN 0.707 nan 8.290 nan 0.000 0.515 77 E N 0.006 120.272 120.200 0.111 0.000 2.511 77 E HA -0.088 4.262 4.350 0.000 0.000 0.196 77 E C 1.104 177.758 176.600 0.091 0.000 1.066 77 E CA 0.493 56.964 56.400 0.119 0.000 0.871 77 E CB 0.329 30.126 29.700 0.161 0.000 0.863 77 E HN 0.661 nan 8.360 nan 0.000 0.520 78 D N -0.339 120.118 120.400 0.095 0.000 2.363 78 D HA -0.033 4.607 4.640 0.000 0.000 0.220 78 D C 1.143 177.477 176.300 0.056 0.000 0.994 78 D CA 0.695 54.746 54.000 0.084 0.000 0.890 78 D CB -0.150 40.722 40.800 0.119 0.000 0.906 78 D HN 0.106 nan 8.370 nan 0.000 0.530 79 G N 0.303 109.130 108.800 0.044 0.000 2.256 79 G HA2 -0.216 3.744 3.960 0.000 0.000 0.272 79 G HA3 -0.216 3.744 3.960 0.000 0.000 0.272 79 G C -0.331 174.553 174.900 -0.026 0.000 1.076 79 G CA 0.272 45.377 45.100 0.007 0.000 0.882 79 G HN 0.422 nan 8.290 nan 0.000 0.497 80 L N -0.560 120.640 121.223 -0.039 0.000 2.455 80 L HA 0.541 4.881 4.340 0.000 0.000 0.264 80 L C 0.242 176.972 176.870 -0.233 0.000 0.968 80 L CA -1.319 53.432 54.840 -0.148 0.000 0.827 80 L CB 2.463 44.400 42.059 -0.203 0.000 1.317 80 L HN -0.033 nan 8.230 nan 0.000 0.407 81 V N 2.655 122.417 119.914 -0.253 0.000 2.498 81 V HA 0.251 4.371 4.120 0.000 0.000 0.279 81 V C -0.801 175.123 176.094 -0.284 0.000 1.048 81 V CA -0.302 61.882 62.300 -0.194 0.000 0.967 81 V CB 0.878 32.612 31.823 -0.147 0.000 0.988 81 V HN 0.392 nan 8.190 nan 0.000 0.473 82 Y N 2.409 122.708 120.300 -0.002 0.000 2.328 82 Y HA 0.336 4.886 4.550 0.000 0.000 0.337 82 Y C 0.627 176.624 175.900 0.163 0.000 1.008 82 Y CA -0.479 57.630 58.100 0.015 0.000 1.129 82 Y CB 1.157 39.431 38.460 -0.310 0.000 1.185 82 Y HN 0.624 nan 8.280 nan 0.000 0.476 83 E N 2.966 123.408 120.200 0.403 0.000 2.180 83 E HA 0.269 4.619 4.350 0.000 0.000 0.283 83 E C 0.040 176.798 176.600 0.264 0.000 1.061 83 E CA -0.025 56.520 56.400 0.242 0.000 0.861 83 E CB 0.830 30.657 29.700 0.212 0.000 1.056 83 E HN 0.971 nan 8.360 nan 0.000 0.407 84 G N 4.410 113.195 108.800 -0.023 0.000 2.992 84 G HA2 -0.031 3.929 3.960 0.000 0.000 0.195 84 G HA3 -0.031 3.929 3.960 0.000 0.000 0.195 84 G C 0.935 175.806 174.900 -0.048 0.000 2.032 84 G CA -0.271 44.904 45.100 0.126 0.000 0.831 84 G HN 0.564 nan 8.290 nan 0.000 0.647 85 R N 0.531 120.942 120.500 -0.148 0.000 2.323 85 R HA 0.253 4.593 4.340 0.000 0.000 0.198 85 R C 1.411 177.541 176.300 -0.285 0.000 0.988 85 R CA 0.493 56.508 56.100 -0.141 0.000 1.041 85 R CB -0.276 29.987 30.300 -0.062 0.000 0.926 85 R HN 0.687 nan 8.270 nan 0.000 0.476 86 G N 0.478 108.868 108.800 -0.683 0.000 2.645 86 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 86 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 86 G C 0.113 174.687 174.900 -0.543 0.000 1.322 86 G CA 0.045 44.648 45.100 -0.828 0.000 0.898 86 G HN 0.450 nan 8.290 nan 0.000 0.573 87 W N 0.269 121.627 121.300 0.097 0.000 2.584 87 W HA 0.135 4.796 4.660 0.000 0.000 0.264 87 W C 2.575 179.160 176.519 0.110 0.000 1.264 87 W CA 0.661 58.128 57.345 0.202 0.000 1.306 87 W CB 0.049 29.638 29.460 0.216 0.000 1.110 87 W HN 0.452 nan 8.180 nan 0.000 0.606 88 N N -0.316 118.540 118.700 0.259 0.000 2.499 88 N HA 0.016 4.756 4.740 0.000 0.000 0.182 88 N C 0.526 176.102 175.510 0.110 0.000 1.034 88 N CA 0.486 53.641 53.050 0.175 0.000 0.882 88 N CB 0.033 38.603 38.487 0.138 0.000 1.125 88 N HN -0.127 nan 8.380 nan 0.000 0.436 89 I N 2.981 123.589 120.570 0.064 0.000 2.533 89 I HA -0.005 4.165 4.170 0.000 0.000 0.284 89 I C 1.041 177.185 176.117 0.045 0.000 1.109 89 I CA -0.175 61.148 61.300 0.038 0.000 1.412 89 I CB 0.218 38.224 38.000 0.010 0.000 1.396 89 I HN 0.024 nan 8.210 nan 0.000 0.543 90 K N 4.573 124.999 120.400 0.043 0.000 2.485 90 K HA 0.173 4.493 4.320 0.000 0.000 0.277 90 K C 0.376 176.992 176.600 0.027 0.000 0.990 90 K CA -0.009 56.306 56.287 0.046 0.000 0.994 90 K CB 0.562 33.068 32.500 0.010 0.000 0.906 90 K HN 0.840 nan 8.250 nan 0.000 0.488 91 G N 1.049 109.898 108.800 0.082 0.000 2.502 91 G HA2 0.538 4.498 3.960 0.000 0.000 0.305 91 G HA3 0.538 4.498 3.960 0.000 0.000 0.305 91 G C -0.876 173.902 174.900 -0.202 0.000 1.190 91 G CA -0.473 44.692 45.100 0.109 0.000 0.933 91 G HN 0.673 nan 8.290 nan 0.000 0.503 92 A N -0.081 122.572 122.820 -0.278 0.000 3.253 92 A HA 0.543 4.863 4.320 0.000 0.000 0.290 92 A C 0.298 177.588 177.584 -0.490 0.000 0.950 92 A CA -0.144 51.529 52.037 -0.607 0.000 0.986 92 A CB -0.321 18.080 19.000 -0.998 0.000 1.104 92 A HN 0.931 nan 8.150 nan 0.000 0.481 93 H N -3.859 115.112 119.070 -0.163 0.000 3.457 93 H HA 0.614 5.170 4.556 0.000 0.000 0.255 93 H C 0.543 175.877 175.328 0.011 0.000 1.082 93 H CA 0.645 56.687 56.048 -0.009 0.000 1.189 93 H CB 0.584 30.463 29.762 0.195 0.000 1.511 93 H HN 0.400 nan 8.280 nan 0.000 0.527 94 A N 0.948 123.590 122.820 -0.296 0.000 2.843 94 A HA 0.679 4.999 4.320 0.000 0.000 0.248 94 A C 0.866 178.499 177.584 0.082 0.000 0.904 94 A CA -0.022 52.016 52.037 0.003 0.000 1.091 94 A CB -0.588 18.477 19.000 0.109 0.000 1.208 94 A HN 0.993 nan 8.150 nan 0.000 0.476 95 G N 0.733 109.545 108.800 0.019 0.000 2.860 95 G HA2 -0.126 3.835 3.960 0.000 0.000 0.553 95 G HA3 -0.126 3.835 3.960 0.000 0.000 0.553 95 G C -1.518 173.389 174.900 0.012 0.000 1.439 95 G CA -0.124 45.012 45.100 0.060 0.000 0.879 95 G HN 0.277 nan 8.290 nan 0.000 0.545 96 P HA 0.101 nan 4.420 nan 0.000 0.231 96 P C 1.569 178.824 177.300 -0.074 0.000 1.168 96 P CA 1.755 64.826 63.100 -0.048 0.000 0.779 96 P CB 0.179 31.851 31.700 -0.046 0.000 0.844 97 T N -1.909 112.597 114.554 -0.080 0.000 2.942 97 T HA -0.030 4.321 4.350 0.000 0.000 0.265 97 T C 0.976 175.351 174.700 -0.542 0.000 1.062 97 T CA 1.204 63.105 62.100 -0.331 0.000 1.139 97 T CB -0.459 68.136 68.868 -0.455 0.000 0.883 97 T HN 0.189 nan 8.240 nan 0.000 0.468 98 W N 1.051 122.311 121.300 -0.067 0.000 2.777 98 W HA 0.347 5.007 4.660 0.000 0.000 0.260 98 W C 1.975 178.459 176.519 -0.059 0.000 1.194 98 W CA -0.638 56.669 57.345 -0.064 0.000 1.447 98 W CB -0.557 28.872 29.460 -0.053 0.000 1.009 98 W HN 0.142 nan 8.180 nan 0.000 0.613 99 N N 1.065 119.794 118.700 0.048 0.000 2.247 99 N HA -0.178 4.562 4.740 0.000 0.000 0.189 99 N C -1.328 174.188 175.510 0.010 0.000 1.009 99 N CA 1.310 54.293 53.050 -0.112 0.000 0.872 99 N CB -0.834 37.517 38.487 -0.227 0.000 0.980 99 N HN 0.078 nan 8.380 nan 0.000 0.436 100 P HA 0.096 nan 4.420 nan 0.000 0.262 100 P C 0.168 177.534 177.300 0.110 0.000 1.304 100 P CA 0.656 63.785 63.100 0.049 0.000 0.859 100 P CB -0.149 31.553 31.700 0.004 0.000 1.310 101 I N -3.410 117.268 120.570 0.180 0.000 3.817 101 I HA 0.368 4.538 4.170 0.000 0.000 0.322 101 I C -0.533 175.838 176.117 0.423 0.000 1.512 101 I CA -0.601 60.864 61.300 0.273 0.000 1.066 101 I CB 0.402 38.571 38.000 0.281 0.000 1.336 101 I HN -0.216 nan 8.210 nan 0.000 0.539 102 S N 0.479 116.418 115.700 0.399 0.000 2.570 102 S HA 0.660 5.130 4.470 0.000 0.000 0.270 102 S C -0.988 173.855 174.600 0.405 0.000 1.149 102 S CA -0.777 57.700 58.200 0.462 0.000 0.837 102 S CB 2.267 65.792 63.200 0.542 0.000 1.124 102 S HN 0.068 nan 8.310 nan 0.000 0.465 103 I N 2.066 122.816 120.570 0.301 0.000 2.315 103 I HA 0.439 4.609 4.170 0.000 0.000 0.291 103 I C 0.925 176.980 176.117 -0.103 0.000 1.006 103 I CA -0.153 61.237 61.300 0.149 0.000 1.265 103 I CB 0.587 38.693 38.000 0.175 0.000 1.387 103 I HN 1.001 nan 8.210 nan 0.000 0.475 104 G N 7.854 116.269 108.800 -0.642 0.000 2.327 104 G HA2 0.608 4.568 3.960 0.000 0.000 0.302 104 G HA3 0.608 4.568 3.960 0.000 0.000 0.302 104 G C -0.320 174.419 174.900 -0.269 0.000 1.113 104 G CA -0.371 44.113 45.100 -1.027 0.000 0.921 104 G HN 0.626 nan 8.290 nan 0.000 0.425 105 I N 0.209 120.714 120.570 -0.108 0.000 2.406 105 I HA 0.739 4.909 4.170 0.000 0.000 0.290 105 I C -0.234 175.822 176.117 -0.101 0.000 0.999 105 I CA -0.837 60.441 61.300 -0.036 0.000 1.124 105 I CB 2.428 40.443 38.000 0.025 0.000 1.289 105 I HN 0.289 nan 8.210 nan 0.000 0.441 106 S N 5.379 120.894 115.700 -0.308 0.000 2.503 106 S HA 0.664 5.134 4.470 0.000 0.000 0.301 106 S C -0.916 173.612 174.600 -0.121 0.000 1.087 106 S CA -0.514 57.464 58.200 -0.369 0.000 1.042 106 S CB 0.807 63.223 63.200 -1.306 0.000 1.043 106 S HN 0.492 nan 8.310 nan 0.000 0.489 107 F N 3.855 123.774 119.950 -0.052 0.000 2.411 107 F HA 0.390 4.918 4.527 0.000 0.000 0.350 107 F C 0.934 176.866 175.800 0.221 0.000 1.114 107 F CA -0.726 57.328 58.000 0.089 0.000 1.135 107 F CB 1.194 40.194 39.000 -0.000 0.000 1.120 107 F HN 0.326 nan 8.300 nan 0.000 0.495 108 M N 4.571 124.317 119.600 0.243 0.000 2.538 108 M HA 0.361 4.841 4.480 0.000 0.000 0.327 108 M C 0.399 176.820 176.300 0.202 0.000 1.545 108 M CA 0.178 55.559 55.300 0.135 0.000 1.380 108 M CB -0.818 31.779 32.600 -0.006 0.000 1.657 108 M HN 0.846 nan 8.290 nan 0.000 0.459 109 G N 2.253 111.064 108.800 0.018 0.000 2.361 109 G HA2 -0.077 3.883 3.960 0.000 0.000 0.305 109 G HA3 -0.077 3.883 3.960 0.000 0.000 0.305 109 G C -1.701 172.838 174.900 -0.601 0.000 1.367 109 G CA -0.960 43.984 45.100 -0.259 0.000 0.951 109 G HN 0.546 nan 8.290 nan 0.000 0.615 110 N N 0.127 118.545 118.700 -0.469 0.000 2.527 110 N HA 0.381 5.121 4.740 0.000 0.000 0.236 110 N C -0.678 174.620 175.510 -0.353 0.000 0.999 110 N CA -0.410 52.476 53.050 -0.274 0.000 0.935 110 N CB 0.337 38.776 38.487 -0.079 0.000 1.132 110 N HN 0.422 nan 8.380 nan 0.000 0.511 111 Y N 3.050 123.534 120.300 0.306 0.000 2.955 111 Y HA 0.210 4.760 4.550 0.000 0.000 0.386 111 Y C 1.553 177.436 175.900 -0.029 0.000 1.069 111 Y CA -0.320 57.812 58.100 0.054 0.000 1.764 111 Y CB 0.122 38.574 38.460 -0.013 0.000 1.646 111 Y HN 0.421 nan 8.280 nan 0.000 0.486 112 M N -0.360 119.277 119.600 0.061 0.000 2.299 112 M HA -0.017 4.463 4.480 0.000 0.000 0.264 112 M C 0.730 177.035 176.300 0.008 0.000 1.095 112 M CA 1.484 56.795 55.300 0.019 0.000 1.165 112 M CB -0.454 32.161 32.600 0.025 0.000 1.349 112 M HN 0.433 nan 8.290 nan 0.000 0.446 113 N N -0.311 118.393 118.700 0.007 0.000 2.205 113 N HA 0.083 4.823 4.740 0.000 0.000 0.201 113 N C -0.214 175.297 175.510 0.002 0.000 1.128 113 N CA -0.169 52.882 53.050 0.001 0.000 0.867 113 N CB 0.595 39.081 38.487 -0.001 0.000 0.996 113 N HN 0.281 nan 8.380 nan 0.000 0.503 114 R N -0.550 119.958 120.500 0.013 0.000 2.869 114 R HA 0.737 5.077 4.340 0.000 0.000 0.263 114 R C -1.247 175.114 176.300 0.102 0.000 1.066 114 R CA -1.074 55.042 56.100 0.026 0.000 0.960 114 R CB 1.185 31.473 30.300 -0.020 0.000 1.221 114 R HN -0.135 nan 8.270 nan 0.000 0.474 115 V N -1.281 118.689 119.914 0.092 0.000 2.823 115 V HA 0.713 4.833 4.120 0.000 0.000 0.312 115 V C -2.609 173.518 176.094 0.055 0.000 1.072 115 V CA -2.579 59.758 62.300 0.061 0.000 0.937 115 V CB 2.066 33.867 31.823 -0.036 0.000 1.013 115 V HN 0.864 nan 8.190 nan 0.000 0.430 116 P HA 0.346 nan 4.420 nan 0.000 0.271 116 P C -2.770 174.535 177.300 0.008 0.000 1.216 116 P CA -1.097 61.941 63.100 -0.104 0.000 0.776 116 P CB -0.059 31.415 31.700 -0.376 0.000 0.881 117 P HA 0.031 nan 4.420 nan 0.000 0.269 117 P C -1.759 175.578 177.300 0.061 0.000 1.217 117 P CA -0.729 62.405 63.100 0.056 0.000 0.783 117 P CB -0.711 31.027 31.700 0.063 0.000 0.898 118 P HA -0.164 nan 4.420 nan 0.000 0.218 118 P C 1.296 178.627 177.300 0.052 0.000 1.148 118 P CA 1.408 64.540 63.100 0.054 0.000 0.822 118 P CB -0.224 31.497 31.700 0.036 0.000 0.784 119 R N -0.019 120.505 120.500 0.041 0.000 2.200 119 R HA -0.049 4.292 4.340 0.000 0.000 0.234 119 R C 1.763 178.079 176.300 0.026 0.000 1.127 119 R CA 1.790 57.907 56.100 0.028 0.000 0.989 119 R CB -0.974 29.342 30.300 0.026 0.000 0.869 119 R HN 0.113 nan 8.270 nan 0.000 0.459 120 A N 1.026 123.878 122.820 0.055 0.000 2.014 120 A HA 0.216 4.536 4.320 0.000 0.000 0.210 120 A C 2.108 179.761 177.584 0.115 0.000 1.188 120 A CA -0.014 52.047 52.037 0.041 0.000 0.731 120 A CB -0.033 19.002 19.000 0.058 0.000 0.858 120 A HN 0.250 nan 8.150 nan 0.000 0.464 121 L N -0.710 120.633 121.223 0.200 0.000 2.131 121 L HA -0.129 4.211 4.340 0.000 0.000 0.210 121 L C 2.800 179.741 176.870 0.119 0.000 1.092 121 L CA 1.030 56.042 54.840 0.286 0.000 0.759 121 L CB -0.351 41.853 42.059 0.241 0.000 0.903 121 L HN 0.373 nan 8.230 nan 0.000 0.435 122 R N -0.262 120.265 120.500 0.044 0.000 2.055 122 R HA -0.099 4.241 4.340 0.000 0.000 0.228 122 R C 2.450 178.717 176.300 -0.056 0.000 1.143 122 R CA 1.309 57.396 56.100 -0.023 0.000 0.945 122 R CB -0.424 29.866 30.300 -0.017 0.000 0.841 122 R HN 0.317 nan 8.270 nan 0.000 0.429 123 A N 1.170 123.959 122.820 -0.050 0.000 1.927 123 A HA -0.242 4.078 4.320 0.000 0.000 0.220 123 A C 2.329 179.841 177.584 -0.120 0.000 1.185 123 A CA 2.132 54.116 52.037 -0.089 0.000 0.639 123 A CB -0.786 18.154 19.000 -0.099 0.000 0.820 123 A HN 0.493 nan 8.150 nan 0.000 0.451 124 A N -1.204 121.558 122.820 -0.096 0.000 1.858 124 A HA -0.215 4.105 4.320 0.000 0.000 0.216 124 A C 2.134 179.633 177.584 -0.143 0.000 1.190 124 A CA 1.724 53.711 52.037 -0.083 0.000 0.617 124 A CB -0.643 18.459 19.000 0.169 0.000 0.827 124 A HN 0.555 nan 8.150 nan 0.000 0.443 125 Q N -0.183 119.486 119.800 -0.219 0.000 2.062 125 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 125 Q C 2.123 177.991 176.000 -0.220 0.000 0.996 125 Q CA 1.838 57.435 55.803 -0.344 0.000 0.859 125 Q CB -0.737 27.784 28.738 -0.361 0.000 0.920 125 Q HN 0.779 nan 8.270 nan 0.000 0.415 126 N N 1.190 119.794 118.700 -0.161 0.000 2.007 126 N HA -0.191 4.549 4.740 0.000 0.000 0.197 126 N C 1.938 177.370 175.510 -0.128 0.000 1.050 126 N CA 1.432 54.407 53.050 -0.126 0.000 0.856 126 N CB -0.560 37.867 38.487 -0.100 0.000 1.050 126 N HN 0.174 nan 8.380 nan 0.000 0.423 127 L N 1.279 122.418 121.223 -0.140 0.000 2.040 127 L HA -0.254 4.086 4.340 0.000 0.000 0.228 127 L C 2.438 179.265 176.870 -0.071 0.000 1.092 127 L CA 1.844 56.599 54.840 -0.141 0.000 0.805 127 L CB -0.986 40.906 42.059 -0.279 0.000 0.905 127 L HN 0.363 nan 8.230 nan 0.000 0.443 128 L N -1.226 119.908 121.223 -0.149 0.000 2.012 128 L HA -0.218 4.122 4.340 0.000 0.000 0.210 128 L C 2.656 179.338 176.870 -0.313 0.000 1.073 128 L CA 1.487 56.161 54.840 -0.275 0.000 0.748 128 L CB -1.303 40.501 42.059 -0.425 0.000 0.891 128 L HN 0.395 nan 8.230 nan 0.000 0.431 129 A N -0.610 122.102 122.820 -0.180 0.000 1.972 129 A HA -0.246 4.074 4.320 0.000 0.000 0.219 129 A C 2.482 179.983 177.584 -0.139 0.000 1.169 129 A CA 1.697 53.671 52.037 -0.106 0.000 0.635 129 A CB -1.126 17.828 19.000 -0.076 0.000 0.810 129 A HN 0.671 nan 8.150 nan 0.000 0.446 130 c N -0.647 117.863 118.600 -0.150 0.000 2.446 130 c HA 0.200 4.770 4.570 0.000 0.000 0.279 130 c C 2.729 176.620 174.090 -0.331 0.000 1.366 130 c CA 0.830 57.063 56.329 -0.160 0.000 1.763 130 c CB -1.502 40.960 42.510 -0.081 0.000 1.929 130 c HN 0.547 nan 8.230 nan 0.000 0.509 131 G N 0.664 109.187 108.800 -0.462 0.000 2.403 131 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 131 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 131 G C 1.686 176.180 174.900 -0.677 0.000 1.154 131 G CA 1.283 45.730 45.100 -1.089 0.000 0.784 131 G HN 0.455 nan 8.290 nan 0.000 0.538 132 V N 1.708 121.405 119.914 -0.363 0.000 2.261 132 V HA -0.131 3.989 4.120 0.000 0.000 0.246 132 V C 3.342 179.330 176.094 -0.177 0.000 1.047 132 V CA 1.990 64.180 62.300 -0.183 0.000 1.015 132 V CB -1.026 30.782 31.823 -0.025 0.000 0.642 132 V HN 0.452 nan 8.190 nan 0.000 0.446 133 A N -0.053 122.664 122.820 -0.173 0.000 1.892 133 A HA -0.192 4.128 4.320 0.000 0.000 0.218 133 A C 2.170 179.653 177.584 -0.168 0.000 1.188 133 A CA 1.772 53.726 52.037 -0.137 0.000 0.631 133 A CB -0.658 18.271 19.000 -0.118 0.000 0.822 133 A HN 0.423 nan 8.150 nan 0.000 0.447 134 L N -1.271 119.792 121.223 -0.266 0.000 2.353 134 L HA -0.112 4.228 4.340 0.000 0.000 0.220 134 L C 2.040 178.775 176.870 -0.225 0.000 1.133 134 L CA 1.723 56.394 54.840 -0.281 0.000 0.798 134 L CB -1.550 40.211 42.059 -0.497 0.000 0.922 134 L HN 0.754 nan 8.230 nan 0.000 0.445 135 G N -1.225 107.449 108.800 -0.209 0.000 2.184 135 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 135 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 135 G C 1.199 176.024 174.900 -0.126 0.000 0.975 135 G CA 0.854 45.876 45.100 -0.130 0.000 0.642 135 G HN 0.497 nan 8.290 nan 0.000 0.536 136 A N -0.823 121.858 122.820 -0.231 0.000 1.970 136 A HA 0.605 4.925 4.320 0.000 0.000 0.216 136 A C 1.193 178.736 177.584 -0.067 0.000 1.170 136 A CA 1.109 53.066 52.037 -0.133 0.000 0.645 136 A CB 0.146 19.011 19.000 -0.225 0.000 0.816 136 A HN 0.736 nan 8.150 nan 0.000 0.447 137 L N 0.941 122.054 121.223 -0.183 0.000 2.322 137 L HA 0.345 4.685 4.340 0.000 0.000 0.281 137 L C 0.002 176.873 176.870 0.000 0.000 1.014 137 L CA -0.986 53.813 54.840 -0.067 0.000 0.815 137 L CB 1.644 43.585 42.059 -0.197 0.000 1.247 137 L HN 0.458 nan 8.230 nan 0.000 0.421 138 R N 1.460 122.006 120.500 0.076 0.000 2.267 138 R HA 0.152 4.492 4.340 0.000 0.000 0.319 138 R C 0.942 177.356 176.300 0.189 0.000 1.067 138 R CA 0.019 56.169 56.100 0.083 0.000 0.936 138 R CB 0.767 31.099 30.300 0.053 0.000 1.006 138 R HN 0.738 nan 8.270 nan 0.000 0.452 139 S N 2.563 118.363 115.700 0.168 0.000 2.461 139 S HA -0.251 4.219 4.470 0.000 0.000 0.249 139 S C 0.703 175.381 174.600 0.130 0.000 1.012 139 S CA 1.363 59.696 58.200 0.222 0.000 0.982 139 S CB -0.677 62.593 63.200 0.118 0.000 0.764 139 S HN 0.898 nan 8.310 nan 0.000 0.506 140 N N 0.735 119.476 118.700 0.068 0.000 2.575 140 N HA 0.090 4.830 4.740 0.000 0.000 0.275 140 N C -0.449 175.060 175.510 -0.001 0.000 1.202 140 N CA -0.695 52.328 53.050 -0.044 0.000 0.945 140 N CB -0.299 38.155 38.487 -0.055 0.000 1.247 140 N HN 0.668 nan 8.380 nan 0.000 0.510 141 Y N 0.079 120.470 120.300 0.152 0.000 2.526 141 Y HA 0.288 4.838 4.550 0.000 0.000 0.330 141 Y C -0.030 175.983 175.900 0.189 0.000 1.156 141 Y CA -1.046 57.128 58.100 0.122 0.000 1.419 141 Y CB 0.405 38.933 38.460 0.114 0.000 1.250 141 Y HN 0.022 nan 8.280 nan 0.000 0.540 142 E N 3.361 123.690 120.200 0.215 0.000 2.231 142 E HA 0.513 4.863 4.350 0.000 0.000 0.277 142 E C -1.158 175.658 176.600 0.361 0.000 0.999 142 E CA -1.128 55.396 56.400 0.206 0.000 0.827 142 E CB 2.221 31.996 29.700 0.125 0.000 1.101 142 E HN 0.544 nan 8.360 nan 0.000 0.393 143 V N 3.925 124.030 119.914 0.319 0.000 2.357 143 V HA 0.232 4.352 4.120 0.000 0.000 0.284 143 V C 0.076 176.278 176.094 0.180 0.000 1.018 143 V CA -0.774 61.744 62.300 0.363 0.000 0.841 143 V CB 1.022 33.174 31.823 0.548 0.000 0.991 143 V HN 0.506 nan 8.190 nan 0.000 0.437 144 K N 2.524 123.036 120.400 0.186 0.000 2.123 144 K HA 0.643 4.963 4.320 0.000 0.000 0.248 144 K C 0.293 177.009 176.600 0.192 0.000 0.969 144 K CA -0.401 55.937 56.287 0.085 0.000 0.882 144 K CB 2.380 34.841 32.500 -0.065 0.000 1.080 144 K HN 0.809 nan 8.250 nan 0.000 0.441 145 G N -0.315 108.656 108.800 0.284 0.000 2.367 145 G HA2 0.107 4.067 3.960 0.000 0.000 0.314 145 G HA3 0.107 4.067 3.960 0.000 0.000 0.314 145 G C 0.736 175.737 174.900 0.168 0.000 1.130 145 G CA -0.221 45.073 45.100 0.322 0.000 0.864 145 G HN 0.856 nan 8.290 nan 0.000 0.486 146 H N 1.719 120.803 119.070 0.024 0.000 2.325 146 H HA -0.249 4.307 4.556 0.000 0.000 0.293 146 H C 2.567 177.835 175.328 -0.100 0.000 1.106 146 H CA 1.968 57.999 56.048 -0.027 0.000 1.247 146 H CB 0.331 30.114 29.762 0.035 0.000 1.359 146 H HN 0.620 nan 8.280 nan 0.000 0.488 147 R N 0.120 120.575 120.500 -0.075 0.000 2.285 147 R HA -0.065 4.275 4.340 0.000 0.000 0.213 147 R C 0.887 177.090 176.300 -0.162 0.000 1.068 147 R CA 1.442 57.406 56.100 -0.228 0.000 1.004 147 R CB 0.068 30.135 30.300 -0.388 0.000 0.873 147 R HN 0.336 nan 8.270 nan 0.000 0.467 148 D N 0.926 121.275 120.400 -0.084 0.000 2.277 148 D HA -0.066 4.574 4.640 0.000 0.000 0.208 148 D C 1.880 178.073 176.300 -0.178 0.000 0.962 148 D CA 1.192 55.156 54.000 -0.061 0.000 0.865 148 D CB 0.521 41.339 40.800 0.029 0.000 0.939 148 D HN 0.326 nan 8.370 nan 0.000 0.510 149 V N -1.922 117.809 119.914 -0.305 0.000 3.307 149 V HA 0.214 4.334 4.120 0.000 0.000 0.244 149 V C 0.179 176.182 176.094 -0.152 0.000 1.196 149 V CA -0.037 61.960 62.300 -0.505 0.000 1.132 149 V CB -0.145 30.741 31.823 -1.561 0.000 0.875 149 V HN 0.042 nan 8.190 nan 0.000 0.468 150 Q N 0.425 120.165 119.800 -0.100 0.000 2.289 150 Q HA 0.573 4.913 4.340 0.000 0.000 0.270 150 Q C -3.177 172.757 176.000 -0.110 0.000 1.038 150 Q CA -2.329 53.455 55.803 -0.030 0.000 0.812 150 Q CB 1.597 30.364 28.738 0.047 0.000 1.300 150 Q HN 0.072 nan 8.270 nan 0.000 0.427 151 P HA -0.050 nan 4.420 nan 0.000 0.253 151 P C -0.796 176.421 177.300 -0.138 0.000 1.159 151 P CA 1.099 64.145 63.100 -0.090 0.000 0.779 151 P CB 0.355 32.030 31.700 -0.043 0.000 0.745 152 T N 2.230 116.668 114.554 -0.193 0.000 2.843 152 T HA 0.162 4.512 4.350 0.000 0.000 0.337 152 T C 0.378 174.951 174.700 -0.213 0.000 1.754 152 T CA -0.608 61.363 62.100 -0.215 0.000 1.052 152 T CB 0.200 68.840 68.868 -0.379 0.000 1.588 152 T HN 0.034 nan 8.240 nan 0.000 0.493 153 L N 1.605 122.746 121.223 -0.137 0.000 2.509 153 L HA 0.271 4.611 4.340 0.000 0.000 0.222 153 L C 1.598 178.372 176.870 -0.161 0.000 1.123 153 L CA 0.227 54.986 54.840 -0.135 0.000 0.856 153 L CB 0.074 42.096 42.059 -0.062 0.000 0.985 153 L HN 0.596 nan 8.230 nan 0.000 0.456 154 S N 1.244 116.905 115.700 -0.066 0.000 2.563 154 S HA 0.069 4.539 4.470 0.000 0.000 0.284 154 S C -1.705 172.832 174.600 -0.106 0.000 1.331 154 S CA -0.929 57.265 58.200 -0.010 0.000 1.047 154 S CB 0.568 64.084 63.200 0.526 0.000 0.859 154 S HN 0.030 nan 8.310 nan 0.000 0.514 155 P HA 0.283 nan 4.420 nan 0.000 0.249 155 P C 0.169 177.013 177.300 -0.759 0.000 1.583 155 P CA 0.117 62.984 63.100 -0.388 0.000 0.988 155 P CB -0.693 30.939 31.700 -0.113 0.000 1.530 156 G N 1.103 109.468 108.800 -0.725 0.000 3.039 156 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 156 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 156 G C 0.056 174.861 174.900 -0.157 0.000 1.066 156 G CA -0.505 44.365 45.100 -0.383 0.000 0.774 156 G HN 0.012 nan 8.290 nan 0.000 0.591 157 D N 1.102 121.440 120.400 -0.102 0.000 2.321 157 D HA -0.190 4.451 4.640 0.000 0.000 0.194 157 D C 2.528 178.811 176.300 -0.028 0.000 1.013 157 D CA 1.919 55.887 54.000 -0.053 0.000 0.863 157 D CB -0.063 40.712 40.800 -0.041 0.000 1.011 157 D HN 0.660 nan 8.370 nan 0.000 0.457 158 R N -0.472 120.006 120.500 -0.037 0.000 2.241 158 R HA -0.053 4.287 4.340 0.000 0.000 0.224 158 R C 1.994 178.228 176.300 -0.111 0.000 1.101 158 R CA 0.232 56.300 56.100 -0.055 0.000 0.995 158 R CB -0.144 30.139 30.300 -0.028 0.000 0.870 158 R HN 0.181 nan 8.270 nan 0.000 0.463 159 L N -1.023 120.121 121.223 -0.131 0.000 2.168 159 L HA -0.044 4.297 4.340 0.000 0.000 0.203 159 L C 1.844 178.516 176.870 -0.330 0.000 1.078 159 L CA 1.499 56.167 54.840 -0.285 0.000 0.780 159 L CB -0.755 41.091 42.059 -0.355 0.000 0.939 159 L HN 0.038 nan 8.230 nan 0.000 0.451 160 Y N 1.740 121.830 120.300 -0.349 0.000 2.193 160 Y HA -0.285 4.265 4.550 0.000 0.000 0.285 160 Y C 2.425 178.091 175.900 -0.390 0.000 1.166 160 Y CA 2.336 60.221 58.100 -0.359 0.000 1.181 160 Y CB -0.230 38.073 38.460 -0.261 0.000 0.976 160 Y HN 0.596 nan 8.280 nan 0.000 0.520 161 E N -0.684 119.335 120.200 -0.303 0.000 2.150 161 E HA -0.183 4.167 4.350 0.000 0.000 0.193 161 E C 2.142 178.474 176.600 -0.447 0.000 0.985 161 E CA 1.659 57.843 56.400 -0.360 0.000 0.814 161 E CB -0.658 28.932 29.700 -0.183 0.000 0.752 161 E HN 0.553 nan 8.360 nan 0.000 0.466 162 I N 1.325 121.630 120.570 -0.442 0.000 2.202 162 I HA -0.226 3.944 4.170 0.000 0.000 0.242 162 I C 2.351 178.008 176.117 -0.767 0.000 1.091 162 I CA 0.619 61.648 61.300 -0.451 0.000 1.368 162 I CB -0.231 37.549 38.000 -0.367 0.000 1.058 162 I HN 0.078 nan 8.210 nan 0.000 0.410 163 I N 0.832 120.772 120.570 -1.050 0.000 2.236 163 I HA -0.333 3.837 4.170 0.000 0.000 0.249 163 I C 2.463 177.866 176.117 -1.190 0.000 1.102 163 I CA 1.789 62.222 61.300 -1.445 0.000 1.365 163 I CB -1.483 35.865 38.000 -1.088 0.000 1.051 163 I HN 0.433 nan 8.210 nan 0.000 0.420 164 Q N 0.126 119.168 119.800 -1.262 0.000 2.291 164 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 164 Q C 1.710 177.463 176.000 -0.412 0.000 0.970 164 Q CA 1.771 56.813 55.803 -1.268 0.000 0.876 164 Q CB -0.280 27.798 28.738 -1.099 0.000 0.935 164 Q HN 0.663 nan 8.270 nan 0.000 0.455 165 T N -2.517 111.854 114.554 -0.305 0.000 3.194 165 T HA -0.000 4.350 4.350 0.000 0.000 0.251 165 T C -0.147 174.682 174.700 0.214 0.000 1.132 165 T CA -0.355 61.724 62.100 -0.036 0.000 1.028 165 T CB -0.058 68.790 68.868 -0.034 0.000 0.976 165 T HN 0.099 nan 8.240 nan 0.000 0.535 166 W N 3.250 124.549 121.300 -0.001 0.000 2.272 166 W HA 0.441 5.101 4.660 0.000 0.000 0.318 166 W C 1.656 178.258 176.519 0.138 0.000 1.255 166 W CA -1.691 55.702 57.345 0.081 0.000 1.200 166 W CB 0.677 30.210 29.460 0.121 0.000 1.170 166 W HN 0.298 nan 8.180 nan 0.000 0.549 167 S N 1.747 117.640 115.700 0.322 0.000 2.372 167 S HA -0.333 4.137 4.470 0.000 0.000 0.227 167 S C 1.189 175.905 174.600 0.193 0.000 1.044 167 S CA 1.934 60.264 58.200 0.215 0.000 1.050 167 S CB -0.586 62.722 63.200 0.180 0.000 0.901 167 S HN 0.616 nan 8.310 nan 0.000 0.447 168 H N -0.357 118.764 119.070 0.085 0.000 2.547 168 H HA 0.341 4.897 4.556 0.000 0.000 0.266 168 H C 0.055 175.461 175.328 0.130 0.000 0.988 168 H CA -0.402 55.653 56.048 0.010 0.000 1.147 168 H CB -0.595 29.053 29.762 -0.190 0.000 1.365 168 H HN 0.592 nan 8.280 nan 0.000 0.589 169 Y N 2.435 122.887 120.300 0.252 0.000 2.442 169 Y HA 0.231 4.782 4.550 0.000 0.000 0.330 169 Y C 0.063 176.021 175.900 0.096 0.000 1.129 169 Y CA -0.388 57.813 58.100 0.169 0.000 1.365 169 Y CB 0.253 38.759 38.460 0.076 0.000 1.233 169 Y HN 0.002 nan 8.280 nan 0.000 0.529 170 R N 3.540 123.434 120.500 -1.009 0.000 2.885 170 R HA 0.895 5.235 4.340 0.000 0.000 0.260 170 R C -1.254 174.569 176.300 -0.796 0.000 1.107 170 R CA -0.874 54.851 56.100 -0.624 0.000 0.978 170 R CB 1.268 31.449 30.300 -0.198 0.000 1.227 170 R HN 0.705 nan 8.270 nan 0.000 0.473 171 A N 0.000 122.662 122.820 -0.263 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 171 A CB 0.000 19.036 19.000 0.059 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486