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 3iio_1_F DATA FIRST_RESID 3 DATA SEQUENCE AKRIDAALIV KDGRVVKGSN FENLRDSGDP VELGKFYSEI GIDELSFWDI DATA SEQUENCE TASVEKRKTM LELVEKVAEQ IDIPFTVGGG IHDFETASEL ILRGADKVEI DATA SEQUENCE NTAAVENPSL ITQIAQTFGS QAVVVYIAAK RVDGEFMVFT YSGEKNTGIL DATA SEQUENCE LRDWVVEVEK RGAGEIVLGS IDRLGTKSGY DTEMIRFVRP LTTLPIIAHR DATA SEQUENCE GAGKMEHFLE AFLAGADAAK ADSVFHFREI DVRELKEYLK KHGVNVRL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.512 177.584 -0.120 0.000 1.274 3 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 3 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 4 K N 1.155 121.428 120.400 -0.212 0.000 2.156 4 K HA 0.555 4.874 4.320 -0.001 0.000 0.271 4 K C -0.344 176.143 176.600 -0.187 0.000 0.995 4 K CA -0.365 55.725 56.287 -0.329 0.000 0.890 4 K CB 1.809 33.767 32.500 -0.903 0.000 1.073 4 K HN 0.690 nan 8.250 nan 0.000 0.454 5 R N 2.220 122.716 120.500 -0.007 0.000 2.460 5 R HA 0.430 4.770 4.340 -0.001 0.000 0.303 5 R C -0.434 176.002 176.300 0.226 0.000 0.968 5 R CA -0.703 55.446 56.100 0.082 0.000 0.889 5 R CB 0.876 31.221 30.300 0.075 0.000 1.123 5 R HN 0.422 nan 8.270 nan 0.000 0.455 6 I N 3.512 124.183 120.570 0.167 0.000 2.330 6 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 6 I C -0.544 175.654 176.117 0.135 0.000 1.001 6 I CA -0.639 60.797 61.300 0.226 0.000 1.193 6 I CB 1.207 39.292 38.000 0.142 0.000 1.345 6 I HN 0.477 nan 8.210 nan 0.000 0.461 7 D N 4.775 125.292 120.400 0.195 0.000 2.181 7 D HA 0.662 5.302 4.640 -0.001 0.000 0.248 7 D C -0.099 176.306 176.300 0.175 0.000 1.020 7 D CA -0.224 53.847 54.000 0.118 0.000 0.891 7 D CB 2.282 43.132 40.800 0.083 0.000 1.187 7 D HN 0.613 nan 8.370 nan 0.000 0.443 8 A N 0.833 123.678 122.820 0.040 0.000 2.287 8 A HA 0.711 5.030 4.320 -0.001 0.000 0.317 8 A C -0.489 177.095 177.584 -0.000 0.000 1.220 8 A CA -0.705 51.349 52.037 0.029 0.000 0.835 8 A CB 0.951 19.775 19.000 -0.294 0.000 1.180 8 A HN 0.531 nan 8.150 nan 0.000 0.500 9 A N 2.678 125.529 122.820 0.051 0.000 2.274 9 A HA 0.676 4.995 4.320 -0.001 0.000 0.309 9 A C -0.763 176.916 177.584 0.157 0.000 1.226 9 A CA -0.282 51.779 52.037 0.039 0.000 0.853 9 A CB 0.087 19.101 19.000 0.023 0.000 1.146 9 A HN 0.757 nan 8.150 nan 0.000 0.518 10 L N 3.407 124.647 121.223 0.028 0.000 2.313 10 L HA 0.471 4.811 4.340 -0.001 0.000 0.283 10 L C -0.205 176.767 176.870 0.170 0.000 1.013 10 L CA 0.087 54.967 54.840 0.067 0.000 0.816 10 L CB 1.588 43.592 42.059 -0.092 0.000 1.236 10 L HN 0.612 nan 8.230 nan 0.000 0.419 11 I N 3.438 124.118 120.570 0.184 0.000 2.396 11 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 11 I C -0.504 175.725 176.117 0.187 0.000 0.999 11 I CA -0.548 60.895 61.300 0.239 0.000 1.310 11 I CB 1.569 39.711 38.000 0.237 0.000 1.404 11 I HN 0.223 nan 8.210 nan 0.000 0.496 12 V N 6.877 126.906 119.914 0.192 0.000 2.686 12 V HA 0.419 4.539 4.120 -0.001 0.000 0.306 12 V C -0.552 175.589 176.094 0.079 0.000 1.065 12 V CA -0.660 61.724 62.300 0.141 0.000 0.894 12 V CB 2.358 34.296 31.823 0.192 0.000 1.004 12 V HN 0.637 nan 8.190 nan 0.000 0.424 13 K N 3.093 123.526 120.400 0.056 0.000 2.482 13 K HA 0.359 4.679 4.320 -0.001 0.000 0.251 13 K C -0.687 175.923 176.600 0.016 0.000 0.936 13 K CA -0.663 55.642 56.287 0.030 0.000 0.791 13 K CB 1.602 34.127 32.500 0.041 0.000 1.213 13 K HN 0.913 nan 8.250 nan 0.000 0.428 14 D N 2.535 122.935 120.400 -0.001 0.000 2.859 14 D HA -0.250 4.389 4.640 -0.001 0.000 0.215 14 D C 0.617 176.912 176.300 -0.009 0.000 1.253 14 D CA 1.252 55.247 54.000 -0.008 0.000 0.673 14 D CB -1.204 39.593 40.800 -0.004 0.000 0.941 14 D HN 1.040 nan 8.370 nan 0.000 0.394 15 G N -0.023 108.767 108.800 -0.017 0.000 2.162 15 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 15 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 15 G C 0.267 175.162 174.900 -0.007 0.000 0.976 15 G CA 0.437 45.522 45.100 -0.025 0.000 0.655 15 G HN 0.615 nan 8.290 nan 0.000 0.533 16 R N -0.607 119.903 120.500 0.016 0.000 2.750 16 R HA 0.532 4.872 4.340 -0.001 0.000 0.281 16 R C -0.179 176.153 176.300 0.053 0.000 0.972 16 R CA -0.818 55.300 56.100 0.030 0.000 0.912 16 R CB 2.186 32.501 30.300 0.026 0.000 1.187 16 R HN 0.095 nan 8.270 nan 0.000 0.464 17 V N 3.280 123.225 119.914 0.052 0.000 2.446 17 V HA 0.045 4.164 4.120 -0.001 0.000 0.276 17 V C 0.540 176.663 176.094 0.049 0.000 1.030 17 V CA -0.285 62.042 62.300 0.045 0.000 1.033 17 V CB 0.928 32.748 31.823 -0.005 0.000 0.993 17 V HN 0.395 nan 8.190 nan 0.000 0.477 18 V N 6.629 126.584 119.914 0.069 0.000 2.555 18 V HA 0.222 4.342 4.120 -0.001 0.000 0.286 18 V C 1.068 177.230 176.094 0.112 0.000 1.044 18 V CA -0.227 62.127 62.300 0.090 0.000 1.026 18 V CB 0.344 32.232 31.823 0.108 0.000 0.981 18 V HN 1.023 nan 8.190 nan 0.000 0.480 19 K N 2.433 122.918 120.400 0.142 0.000 3.547 19 K HA -0.232 4.088 4.320 -0.001 0.000 0.309 19 K C 0.989 177.756 176.600 0.279 0.000 1.324 19 K CA 0.795 57.222 56.287 0.235 0.000 0.988 19 K CB -1.542 31.170 32.500 0.353 0.000 1.261 19 K HN 1.589 nan 8.250 nan 0.000 0.444 20 G N 0.204 109.086 108.800 0.137 0.000 2.601 20 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.252 20 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.252 20 G C -0.336 174.601 174.900 0.061 0.000 1.294 20 G CA 0.286 45.447 45.100 0.101 0.000 0.912 20 G HN 1.120 nan 8.290 nan 0.000 0.574 21 S N -1.382 114.389 115.700 0.119 0.000 2.537 21 S HA 0.594 5.064 4.470 -0.001 0.000 0.270 21 S C -0.080 174.593 174.600 0.123 0.000 1.142 21 S CA -0.143 58.135 58.200 0.130 0.000 0.870 21 S CB 1.971 65.326 63.200 0.258 0.000 1.112 21 S HN 0.807 nan 8.310 nan 0.000 0.466 22 N N 0.673 119.367 118.700 -0.010 0.000 2.413 22 N HA 0.239 4.979 4.740 -0.001 0.000 0.207 22 N C -1.260 174.039 175.510 -0.352 0.000 1.206 22 N CA 0.015 52.981 53.050 -0.140 0.000 0.832 22 N CB -0.639 37.772 38.487 -0.126 0.000 1.037 22 N HN 0.608 nan 8.380 nan 0.000 0.467 23 F N 0.262 120.195 119.950 -0.028 0.000 2.351 23 F HA 0.211 4.738 4.527 -0.001 0.000 0.362 23 F C 1.649 177.346 175.800 -0.172 0.000 1.131 23 F CA -0.598 57.305 58.000 -0.162 0.000 1.187 23 F CB 0.805 39.573 39.000 -0.387 0.000 1.434 23 F HN 0.033 nan 8.300 nan 0.000 0.553 24 E N 2.346 122.545 120.200 -0.001 0.000 2.106 24 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 24 E C 2.069 178.647 176.600 -0.036 0.000 0.984 24 E CA 1.208 57.597 56.400 -0.017 0.000 0.806 24 E CB 0.059 29.750 29.700 -0.016 0.000 0.750 24 E HN 0.648 nan 8.360 nan 0.000 0.458 25 N N 0.930 119.599 118.700 -0.051 0.000 2.493 25 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 25 N C 0.333 175.780 175.510 -0.106 0.000 1.041 25 N CA 0.693 53.698 53.050 -0.075 0.000 0.904 25 N CB -0.349 38.089 38.487 -0.082 0.000 0.948 25 N HN 0.152 nan 8.380 nan 0.000 0.446 26 L N 0.393 121.539 121.223 -0.129 0.000 2.343 26 L HA 0.314 4.653 4.340 -0.001 0.000 0.275 26 L C 1.977 178.806 176.870 -0.068 0.000 1.056 26 L CA -0.788 53.975 54.840 -0.128 0.000 0.804 26 L CB 1.557 43.505 42.059 -0.185 0.000 1.203 26 L HN -0.099 nan 8.230 nan 0.000 0.440 27 R N 0.596 121.064 120.500 -0.054 0.000 2.105 27 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 27 R C -0.186 176.098 176.300 -0.028 0.000 1.135 27 R CA 1.368 57.448 56.100 -0.034 0.000 0.967 27 R CB 0.222 30.505 30.300 -0.028 0.000 0.861 27 R HN 0.680 nan 8.270 nan 0.000 0.442 28 D N -1.035 119.346 120.400 -0.032 0.000 2.855 28 D HA 0.084 4.724 4.640 -0.001 0.000 0.241 28 D C -0.561 175.728 176.300 -0.019 0.000 1.277 28 D CA -0.127 53.861 54.000 -0.020 0.000 0.918 28 D CB 2.405 43.197 40.800 -0.015 0.000 1.462 28 D HN -0.106 nan 8.370 nan 0.000 0.559 29 S N 1.421 117.121 115.700 -0.001 0.000 2.414 29 S HA 0.042 4.512 4.470 -0.001 0.000 0.227 29 S C 1.497 176.114 174.600 0.028 0.000 1.022 29 S CA 1.171 59.383 58.200 0.019 0.000 0.958 29 S CB 0.198 63.419 63.200 0.035 0.000 0.797 29 S HN 0.594 nan 8.310 nan 0.000 0.493 30 G N 0.514 109.328 108.800 0.023 0.000 3.605 30 G HA2 0.192 4.152 3.960 -0.001 0.000 0.277 30 G HA3 0.192 4.152 3.960 -0.001 0.000 0.277 30 G C -0.543 174.369 174.900 0.020 0.000 1.093 30 G CA -0.289 44.826 45.100 0.025 0.000 0.821 30 G HN 0.335 nan 8.290 nan 0.000 0.532 31 D N 1.027 121.434 120.400 0.012 0.000 2.347 31 D HA 0.270 4.909 4.640 -0.001 0.000 0.235 31 D C -0.780 175.540 176.300 0.033 0.000 1.149 31 D CA -2.385 51.620 54.000 0.010 0.000 0.850 31 D CB 2.247 43.042 40.800 -0.007 0.000 1.061 31 D HN -0.012 nan 8.370 nan 0.000 0.487 32 P HA -0.185 nan 4.420 nan 0.000 0.215 32 P C 1.559 178.958 177.300 0.165 0.000 1.157 32 P CA 0.675 63.890 63.100 0.191 0.000 0.868 32 P CB 0.243 32.071 31.700 0.213 0.000 0.788 33 V N 0.838 120.760 119.914 0.013 0.000 2.332 33 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 33 V C 2.740 178.840 176.094 0.009 0.000 1.055 33 V CA 2.046 64.325 62.300 -0.034 0.000 1.038 33 V CB -1.273 30.494 31.823 -0.093 0.000 0.651 33 V HN 0.178 nan 8.190 nan 0.000 0.450 34 E N -0.369 119.833 120.200 0.003 0.000 2.046 34 E HA -0.207 4.142 4.350 -0.001 0.000 0.190 34 E C 2.195 178.794 176.600 -0.001 0.000 0.982 34 E CA 1.143 57.540 56.400 -0.005 0.000 0.800 34 E CB -0.110 29.574 29.700 -0.028 0.000 0.756 34 E HN 0.400 nan 8.360 nan 0.000 0.449 35 L N 0.649 121.868 121.223 -0.007 0.000 2.042 35 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 35 L C 2.142 178.998 176.870 -0.023 0.000 1.076 35 L CA 2.328 57.125 54.840 -0.071 0.000 0.749 35 L CB -0.991 41.047 42.059 -0.036 0.000 0.893 35 L HN 0.181 nan 8.230 nan 0.000 0.432 36 G N -1.075 107.810 108.800 0.142 0.000 2.421 36 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.216 36 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.216 36 G C 1.741 176.722 174.900 0.134 0.000 1.171 36 G CA 0.835 46.073 45.100 0.231 0.000 0.775 36 G HN 0.423 nan 8.290 nan 0.000 0.543 37 K N -0.459 119.988 120.400 0.077 0.000 2.057 37 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 37 K C 2.143 178.764 176.600 0.035 0.000 1.049 37 K CA 1.311 57.625 56.287 0.045 0.000 0.931 37 K CB -0.358 32.159 32.500 0.028 0.000 0.714 37 K HN 0.249 nan 8.250 nan 0.000 0.440 38 F N 0.373 120.237 119.950 -0.145 0.000 2.134 38 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 38 F C 1.562 177.240 175.800 -0.203 0.000 1.097 38 F CA 1.376 59.235 58.000 -0.234 0.000 1.264 38 F CB -0.363 38.393 39.000 -0.406 0.000 1.001 38 F HN 0.055 nan 8.300 nan 0.000 0.479 39 Y N 0.788 120.886 120.300 -0.337 0.000 2.163 39 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 39 Y C 3.159 178.866 175.900 -0.322 0.000 1.136 39 Y CA 1.258 59.099 58.100 -0.431 0.000 1.147 39 Y CB -1.492 36.847 38.460 -0.202 0.000 0.987 39 Y HN 0.271 nan 8.280 nan 0.000 0.509 40 S N -0.179 115.516 115.700 -0.009 0.000 2.419 40 S HA -0.203 4.266 4.470 -0.001 0.000 0.235 40 S C 1.412 175.965 174.600 -0.077 0.000 1.019 40 S CA 1.629 59.814 58.200 -0.026 0.000 0.982 40 S CB -0.396 62.815 63.200 0.019 0.000 0.789 40 S HN 0.593 nan 8.310 nan 0.000 0.490 41 E N 0.189 120.312 120.200 -0.128 0.000 2.444 41 E HA 0.236 4.586 4.350 -0.001 0.000 0.191 41 E C 0.581 177.063 176.600 -0.196 0.000 1.041 41 E CA 0.213 56.538 56.400 -0.125 0.000 0.883 41 E CB 0.264 29.922 29.700 -0.070 0.000 1.024 41 E HN 0.903 nan 8.360 nan 0.000 0.470 42 I N -5.723 114.672 120.570 -0.292 0.000 4.390 42 I HA 0.500 4.669 4.170 -0.001 0.000 0.334 42 I C 0.951 176.931 176.117 -0.228 0.000 1.379 42 I CA -0.281 60.844 61.300 -0.291 0.000 1.197 42 I CB 1.298 39.017 38.000 -0.469 0.000 1.396 42 I HN -0.043 nan 8.210 nan 0.000 0.511 43 G N 1.156 109.839 108.800 -0.196 0.000 2.198 43 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.156 43 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.156 43 G C -0.127 174.662 174.900 -0.185 0.000 1.012 43 G CA -0.411 44.590 45.100 -0.166 0.000 0.692 43 G HN 0.159 nan 8.290 nan 0.000 0.492 44 I N 2.052 122.497 120.570 -0.208 0.000 2.556 44 I HA 0.176 4.345 4.170 -0.001 0.000 0.284 44 I C 0.935 176.998 176.117 -0.091 0.000 1.114 44 I CA 0.103 61.281 61.300 -0.202 0.000 1.418 44 I CB 0.873 38.712 38.000 -0.268 0.000 1.394 44 I HN 0.086 nan 8.210 nan 0.000 0.552 45 D N 4.771 125.139 120.400 -0.054 0.000 2.120 45 D HA 0.006 4.646 4.640 -0.001 0.000 0.202 45 D C 0.298 176.609 176.300 0.018 0.000 0.972 45 D CA 1.194 55.187 54.000 -0.013 0.000 0.837 45 D CB 0.702 41.504 40.800 0.002 0.000 0.989 45 D HN 0.606 nan 8.370 nan 0.000 0.469 46 E N -0.013 120.204 120.200 0.028 0.000 2.393 46 E HA 0.545 4.894 4.350 -0.001 0.000 0.273 46 E C -0.780 175.852 176.600 0.053 0.000 0.918 46 E CA -0.594 55.843 56.400 0.063 0.000 0.773 46 E CB 2.744 32.482 29.700 0.064 0.000 1.275 46 E HN -0.071 nan 8.360 nan 0.000 0.451 47 L N 1.027 122.312 121.223 0.103 0.000 2.346 47 L HA 0.493 4.833 4.340 -0.001 0.000 0.274 47 L C -0.583 176.307 176.870 0.033 0.000 1.007 47 L CA -0.714 54.135 54.840 0.015 0.000 0.818 47 L CB 2.027 44.096 42.059 0.017 0.000 1.284 47 L HN 0.432 nan 8.230 nan 0.000 0.424 48 S N 1.845 117.476 115.700 -0.114 0.000 2.482 48 S HA 0.698 5.168 4.470 -0.001 0.000 0.303 48 S C -0.943 173.549 174.600 -0.180 0.000 1.091 48 S CA -0.502 57.696 58.200 -0.004 0.000 1.057 48 S CB 1.272 64.496 63.200 0.040 0.000 1.031 48 S HN 0.246 nan 8.310 nan 0.000 0.485 49 F N 2.114 122.209 119.950 0.242 0.000 2.449 49 F HA 0.387 4.914 4.527 -0.001 0.000 0.342 49 F C -0.370 175.588 175.800 0.264 0.000 1.127 49 F CA -0.661 57.469 58.000 0.217 0.000 0.975 49 F CB 1.139 40.231 39.000 0.155 0.000 1.146 49 F HN 0.593 nan 8.300 nan 0.000 0.444 50 W N 5.584 126.997 121.300 0.189 0.000 2.318 50 W HA 0.292 4.952 4.660 -0.001 0.000 0.315 50 W C -1.169 175.411 176.519 0.102 0.000 1.033 50 W CA -0.754 56.655 57.345 0.107 0.000 1.275 50 W CB 1.408 30.900 29.460 0.053 0.000 1.250 50 W HN 0.513 nan 8.180 nan 0.000 0.421 51 D N 5.065 125.287 120.400 -0.297 0.000 2.264 51 D HA 0.169 4.809 4.640 -0.001 0.000 0.250 51 D C 0.882 176.983 176.300 -0.333 0.000 1.113 51 D CA -0.121 53.739 54.000 -0.235 0.000 0.871 51 D CB 0.866 41.543 40.800 -0.205 0.000 1.167 51 D HN 0.420 nan 8.370 nan 0.000 0.447 52 I N 0.212 120.715 120.570 -0.111 0.000 3.762 52 I HA 0.298 4.467 4.170 -0.001 0.000 0.333 52 I C -0.106 175.995 176.117 -0.026 0.000 1.566 52 I CA -0.640 60.629 61.300 -0.051 0.000 1.129 52 I CB 0.428 38.470 38.000 0.069 0.000 1.218 52 I HN 0.070 nan 8.210 nan 0.000 0.456 53 T N 2.485 117.008 114.554 -0.050 0.000 2.900 53 T HA 0.472 4.822 4.350 -0.001 0.000 0.307 53 T C 0.523 175.206 174.700 -0.029 0.000 1.065 53 T CA -0.007 62.074 62.100 -0.032 0.000 1.105 53 T CB 1.201 70.044 68.868 -0.041 0.000 0.979 53 T HN 0.488 nan 8.240 nan 0.000 0.544 54 A N 2.545 125.358 122.820 -0.011 0.000 2.301 54 A HA 0.565 4.884 4.320 -0.001 0.000 0.298 54 A C 0.714 178.295 177.584 -0.005 0.000 1.185 54 A CA -0.840 51.197 52.037 -0.001 0.000 0.830 54 A CB 0.181 19.186 19.000 0.009 0.000 1.112 54 A HN 0.911 nan 8.150 nan 0.000 0.508 55 S N 1.611 117.312 115.700 0.000 0.000 2.549 55 S HA 0.182 4.651 4.470 -0.001 0.000 0.286 55 S C 1.001 175.605 174.600 0.007 0.000 1.314 55 S CA -0.057 58.145 58.200 0.003 0.000 1.062 55 S CB 0.916 64.124 63.200 0.014 0.000 0.865 55 S HN 1.825 nan 8.310 nan 0.000 0.498 56 V N 0.168 120.084 119.914 0.004 0.000 3.461 56 V HA 0.003 4.122 4.120 -0.001 0.000 0.267 56 V C 1.851 177.940 176.094 -0.008 0.000 1.186 56 V CA 0.878 63.178 62.300 0.000 0.000 1.154 56 V CB -0.907 30.917 31.823 0.002 0.000 0.802 56 V HN 0.838 nan 8.190 nan 0.000 0.474 57 E N 1.797 121.992 120.200 -0.010 0.000 2.106 57 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 57 E C 1.920 178.504 176.600 -0.027 0.000 0.984 57 E CA 1.608 57.999 56.400 -0.016 0.000 0.806 57 E CB -0.432 29.260 29.700 -0.013 0.000 0.750 57 E HN 0.754 nan 8.360 nan 0.000 0.458 58 K N 1.374 121.755 120.400 -0.032 0.000 2.030 58 K HA -0.273 4.046 4.320 -0.001 0.000 0.222 58 K C 2.436 178.999 176.600 -0.062 0.000 1.056 58 K CA 2.259 58.514 56.287 -0.053 0.000 0.957 58 K CB -0.124 32.340 32.500 -0.060 0.000 0.727 58 K HN -0.006 nan 8.250 nan 0.000 0.452 59 R N 0.864 121.332 120.500 -0.052 0.000 2.082 59 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 59 R C 2.427 178.696 176.300 -0.051 0.000 1.136 59 R CA 2.179 58.246 56.100 -0.055 0.000 0.935 59 R CB -0.329 29.948 30.300 -0.039 0.000 0.842 59 R HN 0.223 nan 8.270 nan 0.000 0.430 60 K N -0.444 119.932 120.400 -0.039 0.000 2.034 60 K HA -0.186 4.134 4.320 -0.001 0.000 0.214 60 K C 1.882 178.455 176.600 -0.044 0.000 1.051 60 K CA 2.417 58.682 56.287 -0.036 0.000 0.931 60 K CB -0.256 32.228 32.500 -0.027 0.000 0.715 60 K HN 0.245 nan 8.250 nan 0.000 0.446 61 T N 1.457 115.983 114.554 -0.047 0.000 2.652 61 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 61 T C 1.923 176.582 174.700 -0.068 0.000 1.039 61 T CA 1.929 63.998 62.100 -0.052 0.000 1.153 61 T CB -0.140 68.699 68.868 -0.048 0.000 0.863 61 T HN 0.279 nan 8.240 nan 0.000 0.428 62 M N 0.359 119.914 119.600 -0.075 0.000 2.117 62 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 62 M C 2.283 178.537 176.300 -0.077 0.000 1.065 62 M CA 1.458 56.707 55.300 -0.085 0.000 1.114 62 M CB -0.611 31.930 32.600 -0.098 0.000 1.361 62 M HN 0.190 nan 8.290 nan 0.000 0.408 63 L N -0.198 120.985 121.223 -0.067 0.000 2.131 63 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 63 L C 2.280 179.117 176.870 -0.056 0.000 1.092 63 L CA 1.308 56.114 54.840 -0.057 0.000 0.759 63 L CB -0.485 41.545 42.059 -0.049 0.000 0.903 63 L HN 0.360 nan 8.230 nan 0.000 0.435 64 E N -0.395 119.767 120.200 -0.063 0.000 2.158 64 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 64 E C 2.066 178.606 176.600 -0.101 0.000 0.982 64 E CA 0.654 57.012 56.400 -0.069 0.000 0.823 64 E CB 0.012 29.676 29.700 -0.060 0.000 0.766 64 E HN 0.288 nan 8.360 nan 0.000 0.468 65 L N 1.192 122.339 121.223 -0.127 0.000 1.994 65 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 65 L C 2.497 179.212 176.870 -0.258 0.000 1.071 65 L CA 1.563 56.275 54.840 -0.214 0.000 0.745 65 L CB -0.567 41.351 42.059 -0.235 0.000 0.892 65 L HN 0.089 nan 8.230 nan 0.000 0.431 66 V N -2.473 117.355 119.914 -0.142 0.000 2.407 66 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 66 V C 2.278 178.370 176.094 -0.004 0.000 1.055 66 V CA 1.917 64.213 62.300 -0.006 0.000 1.049 66 V CB -0.944 30.966 31.823 0.145 0.000 0.662 66 V HN 0.663 nan 8.190 nan 0.000 0.455 67 E N 0.764 120.942 120.200 -0.037 0.000 2.013 67 E HA -0.328 4.022 4.350 -0.001 0.000 0.202 67 E C 2.345 178.904 176.600 -0.068 0.000 1.018 67 E CA 2.175 58.555 56.400 -0.034 0.000 0.834 67 E CB -0.298 29.380 29.700 -0.038 0.000 0.770 67 E HN 0.667 nan 8.360 nan 0.000 0.459 68 K N 0.122 120.458 120.400 -0.107 0.000 2.211 68 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 68 K C 1.981 178.474 176.600 -0.179 0.000 1.047 68 K CA 0.910 57.124 56.287 -0.121 0.000 0.935 68 K CB 0.114 32.544 32.500 -0.116 0.000 0.728 68 K HN 0.054 nan 8.250 nan 0.000 0.452 69 V N 0.746 120.482 119.914 -0.298 0.000 2.379 69 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 69 V C 2.298 178.177 176.094 -0.358 0.000 1.044 69 V CA 1.813 63.825 62.300 -0.481 0.000 1.036 69 V CB -0.310 30.924 31.823 -0.981 0.000 0.664 69 V HN 0.430 nan 8.190 nan 0.000 0.453 70 A N -0.528 122.200 122.820 -0.154 0.000 1.969 70 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 70 A C 2.119 179.724 177.584 0.037 0.000 1.169 70 A CA 1.727 53.816 52.037 0.086 0.000 0.635 70 A CB -0.439 18.682 19.000 0.203 0.000 0.810 70 A HN 0.594 nan 8.150 nan 0.000 0.445 71 E N -1.061 119.131 120.200 -0.013 0.000 2.268 71 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 71 E C 1.631 178.222 176.600 -0.015 0.000 0.995 71 E CA 0.980 57.374 56.400 -0.011 0.000 0.836 71 E CB 0.019 29.705 29.700 -0.024 0.000 0.763 71 E HN 0.732 nan 8.360 nan 0.000 0.491 72 Q N -0.687 119.092 119.800 -0.034 0.000 2.164 72 Q HA 0.228 4.567 4.340 -0.001 0.000 0.226 72 Q C -0.701 175.293 176.000 -0.010 0.000 0.813 72 Q CA -0.200 55.589 55.803 -0.024 0.000 0.978 72 Q CB 1.221 29.938 28.738 -0.035 0.000 1.149 72 Q HN 0.063 nan 8.270 nan 0.000 0.489 73 I N 1.306 121.874 120.570 -0.004 0.000 2.465 73 I HA 0.087 4.256 4.170 -0.001 0.000 0.291 73 I C -0.040 176.123 176.117 0.077 0.000 1.014 73 I CA -0.359 60.958 61.300 0.027 0.000 1.093 73 I CB 1.779 39.776 38.000 -0.006 0.000 1.267 73 I HN 0.033 nan 8.210 nan 0.000 0.431 74 D N 5.811 126.253 120.400 0.069 0.000 2.379 74 D HA 0.070 4.709 4.640 -0.001 0.000 0.208 74 D C 0.459 176.809 176.300 0.083 0.000 1.065 74 D CA 0.147 54.188 54.000 0.067 0.000 0.848 74 D CB 0.160 40.983 40.800 0.038 0.000 0.949 74 D HN 0.423 nan 8.370 nan 0.000 0.509 75 I N -2.551 118.084 120.570 0.108 0.000 2.924 75 I HA 0.595 4.765 4.170 -0.001 0.000 0.316 75 I C -2.638 173.590 176.117 0.185 0.000 1.014 75 I CA -2.688 58.679 61.300 0.112 0.000 1.106 75 I CB 1.049 39.100 38.000 0.085 0.000 1.311 75 I HN -0.410 nan 8.210 nan 0.000 0.502 76 P HA 0.254 nan 4.420 nan 0.000 0.271 76 P C -1.243 176.216 177.300 0.264 0.000 1.216 76 P CA 0.188 63.372 63.100 0.140 0.000 0.776 76 P CB 0.248 31.985 31.700 0.061 0.000 0.881 77 F N -1.071 118.934 119.950 0.091 0.000 2.591 77 F HA 0.668 5.194 4.527 -0.001 0.000 0.309 77 F C -1.096 174.786 175.800 0.136 0.000 1.098 77 F CA -0.729 57.359 58.000 0.148 0.000 0.937 77 F CB 1.142 40.308 39.000 0.276 0.000 1.250 77 F HN 0.024 nan 8.300 nan 0.000 0.447 78 T N 3.637 118.341 114.554 0.249 0.000 2.824 78 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 78 T C -0.441 174.462 174.700 0.339 0.000 0.995 78 T CA -0.625 61.568 62.100 0.153 0.000 1.009 78 T CB 1.590 70.536 68.868 0.129 0.000 0.955 78 T HN 0.800 nan 8.240 nan 0.000 0.452 79 V N 0.394 120.434 119.914 0.210 0.000 2.667 79 V HA 1.074 5.194 4.120 -0.001 0.000 0.308 79 V C 0.191 176.373 176.094 0.147 0.000 1.048 79 V CA -0.526 61.910 62.300 0.227 0.000 0.928 79 V CB 1.285 33.196 31.823 0.147 0.000 1.004 79 V HN 1.063 nan 8.190 nan 0.000 0.444 80 G N 0.489 109.373 108.800 0.139 0.000 2.645 80 G HA2 0.802 4.761 3.960 -0.001 0.000 0.292 80 G HA3 0.802 4.761 3.960 -0.001 0.000 0.292 80 G C -0.160 174.342 174.900 -0.663 0.000 1.415 80 G CA -0.301 44.783 45.100 -0.026 0.000 0.785 80 G HN 2.152 nan 8.290 nan 0.000 0.483 81 G N -1.678 106.250 108.800 -1.454 0.000 2.768 81 G HA2 0.523 4.483 3.960 -0.001 0.000 0.666 81 G HA3 0.523 4.483 3.960 -0.001 0.000 0.666 81 G C 0.947 175.344 174.900 -0.838 0.000 1.162 81 G CA 0.859 44.866 45.100 -1.821 0.000 1.226 81 G HN 2.654 nan 8.290 nan 0.000 0.535 82 G N 0.213 108.612 108.800 -0.669 0.000 2.225 82 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.264 82 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.264 82 G C 0.426 174.781 174.900 -0.909 0.000 1.060 82 G CA 0.358 45.009 45.100 -0.748 0.000 0.833 82 G HN 1.591 nan 8.290 nan 0.000 0.498 83 I N 0.420 120.633 120.570 -0.596 0.000 2.294 83 I HA 0.274 4.444 4.170 -0.001 0.000 0.295 83 I C 1.176 177.165 176.117 -0.214 0.000 1.098 83 I CA -0.382 60.715 61.300 -0.338 0.000 1.277 83 I CB 0.377 38.275 38.000 -0.170 0.000 1.434 83 I HN 0.277 nan 8.210 nan 0.000 0.498 84 H N 2.828 121.899 119.070 0.001 0.000 2.827 84 H HA 0.118 4.674 4.556 -0.001 0.000 0.269 84 H C -0.531 174.830 175.328 0.056 0.000 1.031 84 H CA -0.485 55.580 56.048 0.028 0.000 1.202 84 H CB 0.529 30.305 29.762 0.022 0.000 1.511 84 H HN 0.654 nan 8.280 nan 0.000 0.517 85 D N -1.761 118.727 120.400 0.147 0.000 2.639 85 D HA -0.079 4.560 4.640 -0.001 0.000 0.271 85 D C 0.392 176.785 176.300 0.155 0.000 1.254 85 D CA -0.881 53.215 54.000 0.160 0.000 0.810 85 D CB 0.038 40.932 40.800 0.156 0.000 1.351 85 D HN -0.086 nan 8.370 nan 0.000 0.427 86 F N 1.088 121.089 119.950 0.084 0.000 2.091 86 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 86 F C 1.916 177.775 175.800 0.098 0.000 1.103 86 F CA 1.905 59.966 58.000 0.102 0.000 1.228 86 F CB 0.066 39.128 39.000 0.103 0.000 0.984 86 F HN 0.260 nan 8.300 nan 0.000 0.477 87 E N -0.091 120.179 120.200 0.117 0.000 2.118 87 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 87 E C 2.245 178.786 176.600 -0.099 0.000 0.992 87 E CA 1.862 58.272 56.400 0.017 0.000 0.804 87 E CB -1.105 28.657 29.700 0.104 0.000 0.741 87 E HN 0.448 nan 8.360 nan 0.000 0.458 88 T N 1.152 115.658 114.554 -0.080 0.000 2.732 88 T HA -0.007 4.342 4.350 -0.001 0.000 0.261 88 T C 2.007 176.601 174.700 -0.177 0.000 1.040 88 T CA 1.395 63.432 62.100 -0.106 0.000 1.145 88 T CB -0.306 68.513 68.868 -0.081 0.000 0.866 88 T HN 0.282 nan 8.240 nan 0.000 0.427 89 A N 1.431 124.128 122.820 -0.205 0.000 1.873 89 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 89 A C 2.570 179.881 177.584 -0.456 0.000 1.193 89 A CA 2.319 54.189 52.037 -0.279 0.000 0.629 89 A CB -1.336 17.537 19.000 -0.212 0.000 0.826 89 A HN 0.425 nan 8.150 nan 0.000 0.447 90 S N -0.036 115.320 115.700 -0.573 0.000 2.369 90 S HA -0.291 4.179 4.470 -0.001 0.000 0.225 90 S C 2.127 176.532 174.600 -0.325 0.000 1.043 90 S CA 2.129 60.007 58.200 -0.537 0.000 1.074 90 S CB -0.562 62.304 63.200 -0.556 0.000 0.962 90 S HN 0.791 nan 8.310 nan 0.000 0.433 91 E N 0.508 120.583 120.200 -0.208 0.000 2.085 91 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 91 E C 2.251 178.757 176.600 -0.157 0.000 0.994 91 E CA 1.479 57.803 56.400 -0.127 0.000 0.801 91 E CB -0.599 29.050 29.700 -0.085 0.000 0.743 91 E HN 0.564 nan 8.360 nan 0.000 0.453 92 L N 0.477 121.579 121.223 -0.203 0.000 2.093 92 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 92 L C 2.658 179.392 176.870 -0.227 0.000 1.085 92 L CA 0.873 55.606 54.840 -0.179 0.000 0.755 92 L CB -0.226 41.730 42.059 -0.171 0.000 0.904 92 L HN 0.189 nan 8.230 nan 0.000 0.435 93 I N -0.521 119.818 120.570 -0.386 0.000 2.133 93 I HA -0.306 3.863 4.170 -0.001 0.000 0.238 93 I C 2.382 178.325 176.117 -0.291 0.000 1.074 93 I CA 1.211 62.230 61.300 -0.468 0.000 1.342 93 I CB -0.356 37.076 38.000 -0.947 0.000 1.053 93 I HN 0.142 nan 8.210 nan 0.000 0.404 94 L N 0.392 121.470 121.223 -0.242 0.000 2.103 94 L HA -0.266 4.073 4.340 -0.001 0.000 0.215 94 L C 2.515 179.359 176.870 -0.042 0.000 1.080 94 L CA 1.333 56.140 54.840 -0.056 0.000 0.764 94 L CB -0.571 41.497 42.059 0.015 0.000 0.890 94 L HN 0.221 nan 8.230 nan 0.000 0.435 95 R N -0.084 120.377 120.500 -0.064 0.000 2.313 95 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 95 R C 1.033 177.335 176.300 0.002 0.000 0.958 95 R CA 0.904 56.986 56.100 -0.029 0.000 1.047 95 R CB 0.107 30.386 30.300 -0.034 0.000 0.955 95 R HN 0.390 nan 8.270 nan 0.000 0.481 96 G N -2.719 106.073 108.800 -0.014 0.000 2.370 96 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.174 96 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.174 96 G C -0.111 174.765 174.900 -0.041 0.000 1.002 96 G CA -0.257 44.871 45.100 0.047 0.000 0.730 96 G HN 0.446 nan 8.290 nan 0.000 0.497 97 A N 0.856 123.558 122.820 -0.197 0.000 2.454 97 A HA 0.542 4.861 4.320 -0.001 0.000 0.260 97 A C 1.195 178.456 177.584 -0.539 0.000 1.106 97 A CA 0.702 52.414 52.037 -0.542 0.000 0.780 97 A CB 0.301 19.113 19.000 -0.313 0.000 1.044 97 A HN 0.169 nan 8.150 nan 0.000 0.498 98 D N 1.508 121.460 120.400 -0.747 0.000 2.117 98 D HA -0.029 4.611 4.640 -0.001 0.000 0.198 98 D C 0.255 176.391 176.300 -0.273 0.000 0.982 98 D CA 1.502 55.264 54.000 -0.396 0.000 0.828 98 D CB 0.195 40.794 40.800 -0.336 0.000 0.967 98 D HN 0.660 nan 8.370 nan 0.000 0.464 99 K N 0.115 120.343 120.400 -0.286 0.000 2.508 99 K HA 0.481 4.800 4.320 -0.001 0.000 0.260 99 K C -0.824 175.699 176.600 -0.129 0.000 0.949 99 K CA -0.827 55.367 56.287 -0.155 0.000 0.834 99 K CB 3.505 35.959 32.500 -0.075 0.000 1.365 99 K HN -0.188 nan 8.250 nan 0.000 0.437 100 V N -1.724 118.139 119.914 -0.085 0.000 2.459 100 V HA 0.453 4.572 4.120 -0.001 0.000 0.295 100 V C -0.393 175.729 176.094 0.047 0.000 1.029 100 V CA -0.686 61.593 62.300 -0.035 0.000 0.874 100 V CB 1.549 33.322 31.823 -0.084 0.000 0.985 100 V HN 0.884 nan 8.190 nan 0.000 0.438 101 E N 5.168 125.440 120.200 0.120 0.000 2.115 101 E HA 0.598 4.947 4.350 -0.001 0.000 0.282 101 E C -0.687 176.065 176.600 0.253 0.000 0.987 101 E CA -0.746 55.780 56.400 0.209 0.000 0.797 101 E CB 1.346 31.225 29.700 0.298 0.000 1.086 101 E HN 0.911 nan 8.360 nan 0.000 0.397 102 I N 2.115 122.823 120.570 0.228 0.000 2.530 102 I HA 0.543 4.712 4.170 -0.001 0.000 0.297 102 I C -0.331 175.960 176.117 0.291 0.000 1.011 102 I CA -0.808 60.633 61.300 0.235 0.000 1.107 102 I CB 1.880 39.987 38.000 0.177 0.000 1.285 102 I HN 0.420 nan 8.210 nan 0.000 0.436 103 N N 2.711 121.585 118.700 0.290 0.000 3.490 103 N HA 0.079 4.819 4.740 -0.001 0.000 0.213 103 N C 1.248 176.867 175.510 0.182 0.000 1.237 103 N CA 1.151 54.366 53.050 0.275 0.000 1.142 103 N CB 0.194 38.820 38.487 0.231 0.000 1.246 103 N HN 0.717 nan 8.380 nan 0.000 0.684 104 T N 1.124 115.730 114.554 0.087 0.000 2.720 104 T HA -0.020 4.330 4.350 -0.001 0.000 0.268 104 T C 1.699 176.382 174.700 -0.028 0.000 1.037 104 T CA 1.808 63.853 62.100 -0.092 0.000 1.144 104 T CB -0.604 68.034 68.868 -0.384 0.000 0.864 104 T HN 0.481 nan 8.240 nan 0.000 0.444 105 A N 1.049 123.936 122.820 0.112 0.000 1.969 105 A HA 0.222 4.541 4.320 -0.001 0.000 0.218 105 A C 2.580 180.253 177.584 0.148 0.000 1.169 105 A CA 1.705 53.829 52.037 0.146 0.000 0.635 105 A CB -0.881 18.286 19.000 0.278 0.000 0.810 105 A HN 0.509 nan 8.150 nan 0.000 0.445 106 A N -0.482 122.462 122.820 0.206 0.000 1.873 106 A HA 0.045 4.364 4.320 -0.001 0.000 0.215 106 A C 2.193 179.960 177.584 0.305 0.000 1.186 106 A CA 1.620 53.849 52.037 0.319 0.000 0.616 106 A CB -0.918 18.346 19.000 0.440 0.000 0.823 106 A HN 0.369 nan 8.150 nan 0.000 0.442 107 V N 0.473 120.395 119.914 0.012 0.000 2.332 107 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 107 V C 2.396 178.360 176.094 -0.217 0.000 1.055 107 V CA 2.321 64.315 62.300 -0.510 0.000 1.038 107 V CB -0.920 30.524 31.823 -0.632 0.000 0.651 107 V HN 0.623 nan 8.190 nan 0.000 0.450 108 E N 0.046 120.200 120.200 -0.078 0.000 2.106 108 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 108 E C 0.835 177.451 176.600 0.025 0.000 0.984 108 E CA 1.052 57.438 56.400 -0.023 0.000 0.806 108 E CB -0.010 29.687 29.700 -0.005 0.000 0.750 108 E HN 0.507 nan 8.360 nan 0.000 0.458 109 N N -0.554 118.190 118.700 0.074 0.000 2.685 109 N HA 0.119 4.859 4.740 -0.001 0.000 0.252 109 N C -2.510 173.101 175.510 0.168 0.000 1.261 109 N CA -1.742 51.370 53.050 0.104 0.000 0.768 109 N CB 1.242 39.784 38.487 0.091 0.000 1.304 109 N HN -0.266 nan 8.380 nan 0.000 0.536 110 P HA -0.055 nan 4.420 nan 0.000 0.225 110 P C 1.187 178.596 177.300 0.183 0.000 1.148 110 P CA 0.709 63.994 63.100 0.308 0.000 0.779 110 P CB 0.437 32.373 31.700 0.393 0.000 0.780 111 S N -0.677 115.106 115.700 0.138 0.000 2.419 111 S HA -0.141 4.328 4.470 -0.001 0.000 0.235 111 S C 1.647 176.314 174.600 0.112 0.000 1.019 111 S CA 0.647 58.908 58.200 0.101 0.000 0.982 111 S CB -0.941 62.306 63.200 0.079 0.000 0.789 111 S HN 0.035 nan 8.310 nan 0.000 0.490 112 L N 1.667 122.975 121.223 0.142 0.000 2.079 112 L HA -0.043 4.297 4.340 -0.001 0.000 0.210 112 L C 1.815 178.788 176.870 0.171 0.000 1.081 112 L CA 1.705 56.645 54.840 0.167 0.000 0.752 112 L CB -0.596 41.569 42.059 0.177 0.000 0.896 112 L HN 0.365 nan 8.230 nan 0.000 0.433 113 I N -0.775 119.885 120.570 0.149 0.000 2.163 113 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 113 I C 2.203 178.383 176.117 0.105 0.000 1.085 113 I CA 1.946 63.316 61.300 0.116 0.000 1.347 113 I CB -0.881 37.159 38.000 0.067 0.000 1.044 113 I HN 0.313 nan 8.210 nan 0.000 0.408 114 T N -0.165 114.442 114.554 0.088 0.000 2.777 114 T HA -0.191 4.159 4.350 -0.001 0.000 0.266 114 T C 1.861 176.609 174.700 0.079 0.000 1.040 114 T CA 1.168 63.307 62.100 0.065 0.000 1.141 114 T CB -0.276 68.617 68.868 0.042 0.000 0.868 114 T HN 0.402 nan 8.240 nan 0.000 0.444 115 Q N 0.423 120.284 119.800 0.103 0.000 2.050 115 Q HA -0.024 4.316 4.340 -0.001 0.000 0.202 115 Q C 2.371 178.534 176.000 0.272 0.000 0.980 115 Q CA 1.340 57.200 55.803 0.095 0.000 0.840 115 Q CB -0.432 28.371 28.738 0.108 0.000 0.898 115 Q HN 0.539 nan 8.270 nan 0.000 0.424 116 I N 0.379 121.189 120.570 0.400 0.000 2.315 116 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 116 I C 2.356 178.687 176.117 0.356 0.000 1.117 116 I CA 0.897 62.498 61.300 0.502 0.000 1.404 116 I CB -0.397 37.798 38.000 0.324 0.000 1.071 116 I HN 0.127 nan 8.210 nan 0.000 0.419 117 A N 0.209 123.151 122.820 0.203 0.000 2.015 117 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 117 A C 2.247 179.884 177.584 0.088 0.000 1.163 117 A CA 1.191 53.308 52.037 0.133 0.000 0.646 117 A CB -0.458 18.589 19.000 0.078 0.000 0.806 117 A HN 0.466 nan 8.150 nan 0.000 0.448 118 Q N -1.100 118.738 119.800 0.062 0.000 2.297 118 Q HA -0.065 4.275 4.340 -0.001 0.000 0.204 118 Q C 1.682 177.651 176.000 -0.051 0.000 0.962 118 Q CA 1.635 57.436 55.803 -0.003 0.000 0.879 118 Q CB -0.018 28.700 28.738 -0.034 0.000 0.947 118 Q HN 0.659 nan 8.270 nan 0.000 0.462 119 T N -0.813 113.701 114.554 -0.068 0.000 3.004 119 T HA 0.068 4.418 4.350 -0.001 0.000 0.243 119 T C 0.666 175.135 174.700 -0.386 0.000 1.020 119 T CA 0.536 62.452 62.100 -0.308 0.000 1.145 119 T CB 0.112 68.680 68.868 -0.499 0.000 0.876 119 T HN 0.118 nan 8.240 nan 0.000 0.449 120 F N 1.231 121.239 119.950 0.097 0.000 2.678 120 F HA 0.522 5.049 4.527 -0.001 0.000 0.305 120 F C 1.390 177.205 175.800 0.026 0.000 1.090 120 F CA -0.377 57.651 58.000 0.048 0.000 1.272 120 F CB 0.061 39.077 39.000 0.027 0.000 1.060 120 F HN 0.277 nan 8.300 nan 0.000 0.576 121 G N 0.223 109.112 108.800 0.149 0.000 2.716 121 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.686 121 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.686 121 G C 0.702 175.659 174.900 0.096 0.000 1.337 121 G CA -0.245 44.912 45.100 0.095 0.000 0.829 121 G HN 0.080 nan 8.290 nan 0.000 0.599 122 S N 0.196 115.930 115.700 0.057 0.000 2.380 122 S HA -0.228 4.242 4.470 -0.001 0.000 0.229 122 S C 2.314 176.933 174.600 0.031 0.000 1.043 122 S CA 2.209 60.433 58.200 0.039 0.000 1.038 122 S CB -0.280 62.930 63.200 0.016 0.000 0.872 122 S HN 0.708 nan 8.310 nan 0.000 0.456 123 Q N 0.059 119.876 119.800 0.028 0.000 2.242 123 Q HA -0.195 4.144 4.340 -0.001 0.000 0.211 123 Q C 2.137 178.143 176.000 0.011 0.000 0.992 123 Q CA 1.513 57.325 55.803 0.016 0.000 0.889 123 Q CB -0.294 28.454 28.738 0.016 0.000 0.913 123 Q HN 0.650 nan 8.270 nan 0.000 0.422 124 A N -0.225 122.614 122.820 0.032 0.000 2.218 124 A HA 0.127 4.447 4.320 -0.001 0.000 0.209 124 A C 0.531 178.117 177.584 0.004 0.000 1.168 124 A CA 0.077 52.117 52.037 0.005 0.000 0.804 124 A CB 0.583 19.604 19.000 0.036 0.000 0.834 124 A HN 0.091 nan 8.150 nan 0.000 0.482 125 V N 0.852 120.783 119.914 0.029 0.000 2.384 125 V HA 0.450 4.570 4.120 -0.001 0.000 0.287 125 V C -0.680 175.430 176.094 0.027 0.000 1.020 125 V CA -0.631 61.692 62.300 0.038 0.000 0.850 125 V CB 1.343 33.200 31.823 0.056 0.000 0.987 125 V HN 0.017 nan 8.190 nan 0.000 0.436 126 V N 5.397 125.337 119.914 0.043 0.000 2.444 126 V HA 0.423 4.543 4.120 -0.001 0.000 0.294 126 V C -0.178 175.968 176.094 0.086 0.000 1.022 126 V CA -0.622 61.706 62.300 0.047 0.000 0.850 126 V CB 2.026 33.883 31.823 0.057 0.000 0.992 126 V HN 0.626 nan 8.190 nan 0.000 0.426 127 V N 5.369 125.318 119.914 0.058 0.000 2.333 127 V HA 0.286 4.406 4.120 -0.001 0.000 0.274 127 V C -0.449 175.722 176.094 0.128 0.000 1.028 127 V CA -0.643 61.724 62.300 0.112 0.000 0.851 127 V CB 0.987 32.835 31.823 0.042 0.000 1.000 127 V HN 0.790 nan 8.190 nan 0.000 0.456 128 Y N 6.107 126.465 120.300 0.097 0.000 2.436 128 Y HA 0.472 5.022 4.550 -0.001 0.000 0.336 128 Y C 0.164 176.149 175.900 0.141 0.000 1.049 128 Y CA -0.127 58.013 58.100 0.066 0.000 1.294 128 Y CB 0.595 39.056 38.460 0.000 0.000 1.179 128 Y HN 0.513 nan 8.280 nan 0.000 0.520 129 I N 6.662 127.285 120.570 0.089 0.000 2.355 129 I HA 0.440 4.610 4.170 -0.001 0.000 0.288 129 I C -0.400 175.843 176.117 0.210 0.000 0.999 129 I CA -0.765 60.691 61.300 0.259 0.000 1.163 129 I CB 1.310 39.443 38.000 0.223 0.000 1.316 129 I HN 0.675 nan 8.210 nan 0.000 0.454 130 A N 5.601 128.645 122.820 0.373 0.000 2.276 130 A HA 0.897 5.217 4.320 -0.001 0.000 0.316 130 A C -0.268 177.471 177.584 0.259 0.000 1.229 130 A CA -0.306 51.925 52.037 0.323 0.000 0.851 130 A CB 0.896 20.091 19.000 0.325 0.000 1.165 130 A HN 0.819 nan 8.150 nan 0.000 0.513 131 A N 2.680 125.603 122.820 0.171 0.000 2.498 131 A HA 0.863 5.182 4.320 -0.001 0.000 0.298 131 A C -0.564 177.078 177.584 0.097 0.000 1.075 131 A CA -0.668 51.490 52.037 0.202 0.000 0.714 131 A CB 1.543 20.640 19.000 0.163 0.000 1.299 131 A HN 0.780 nan 8.150 nan 0.000 0.407 132 K N 0.451 120.942 120.400 0.152 0.000 2.523 132 K HA 0.430 4.749 4.320 -0.001 0.000 0.257 132 K C -0.942 175.733 176.600 0.126 0.000 0.932 132 K CA -0.673 55.608 56.287 -0.010 0.000 0.812 132 K CB 2.025 34.240 32.500 -0.476 0.000 1.326 132 K HN 0.772 nan 8.250 nan 0.000 0.433 133 R N 1.563 122.080 120.500 0.029 0.000 2.370 133 R HA 0.235 4.574 4.340 -0.001 0.000 0.309 133 R C -0.789 175.488 176.300 -0.039 0.000 1.059 133 R CA -0.177 55.867 56.100 -0.095 0.000 0.981 133 R CB 0.609 30.804 30.300 -0.176 0.000 0.972 133 R HN 0.134 nan 8.270 nan 0.000 0.437 134 V N 4.028 123.925 119.914 -0.029 0.000 2.524 134 V HA 0.079 4.199 4.120 -0.001 0.000 0.297 134 V C -0.576 175.498 176.094 -0.033 0.000 1.035 134 V CA -0.824 61.486 62.300 0.017 0.000 0.867 134 V CB 1.723 33.613 31.823 0.111 0.000 1.004 134 V HN 0.872 nan 8.190 nan 0.000 0.426 135 D N 4.046 124.424 120.400 -0.038 0.000 2.737 135 D HA -0.212 4.427 4.640 -0.001 0.000 0.233 135 D C 1.376 177.628 176.300 -0.081 0.000 1.155 135 D CA 1.839 55.811 54.000 -0.047 0.000 0.667 135 D CB -1.157 39.627 40.800 -0.026 0.000 1.060 135 D HN 1.493 nan 8.370 nan 0.000 0.427 136 G N -1.119 107.603 108.800 -0.131 0.000 2.179 136 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.260 136 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.260 136 G C -0.024 174.698 174.900 -0.296 0.000 0.977 136 G CA 0.440 45.419 45.100 -0.201 0.000 0.641 136 G HN 0.452 nan 8.290 nan 0.000 0.533 137 E N -0.087 119.974 120.200 -0.231 0.000 2.191 137 E HA 0.520 4.870 4.350 -0.001 0.000 0.278 137 E C -0.482 175.964 176.600 -0.257 0.000 0.972 137 E CA -0.886 55.380 56.400 -0.223 0.000 0.804 137 E CB 0.865 30.531 29.700 -0.057 0.000 1.110 137 E HN 0.116 nan 8.360 nan 0.000 0.394 138 F N 2.445 122.290 119.950 -0.175 0.000 2.502 138 F HA 0.129 4.656 4.527 -0.001 0.000 0.371 138 F C 0.652 176.458 175.800 0.009 0.000 1.083 138 F CA 0.156 58.065 58.000 -0.153 0.000 1.174 138 F CB 0.233 38.996 39.000 -0.394 0.000 1.096 138 F HN 0.109 nan 8.300 nan 0.000 0.545 139 M N 3.491 123.262 119.600 0.285 0.000 2.528 139 M HA 0.377 4.857 4.480 -0.001 0.000 0.321 139 M C -0.687 175.800 176.300 0.313 0.000 1.153 139 M CA -1.001 54.444 55.300 0.241 0.000 0.951 139 M CB 1.918 34.648 32.600 0.217 0.000 1.705 139 M HN 0.076 nan 8.290 nan 0.000 0.451 140 V N 3.214 123.221 119.914 0.154 0.000 2.530 140 V HA 0.325 4.445 4.120 -0.001 0.000 0.282 140 V C -0.624 175.489 176.094 0.032 0.000 1.048 140 V CA -0.029 62.353 62.300 0.136 0.000 0.997 140 V CB 0.441 32.248 31.823 -0.026 0.000 0.987 140 V HN 0.576 nan 8.190 nan 0.000 0.477 141 F N 2.654 122.624 119.950 0.035 0.000 2.508 141 F HA 0.683 5.209 4.527 -0.001 0.000 0.325 141 F C 0.626 176.448 175.800 0.037 0.000 1.090 141 F CA -0.400 57.624 58.000 0.039 0.000 0.945 141 F CB 2.331 41.365 39.000 0.056 0.000 1.156 141 F HN 0.616 nan 8.300 nan 0.000 0.463 142 T N -2.165 112.495 114.554 0.177 0.000 2.807 142 T HA 0.471 4.821 4.350 -0.001 0.000 0.277 142 T C -0.942 173.885 174.700 0.211 0.000 1.006 142 T CA -0.789 61.371 62.100 0.100 0.000 1.006 142 T CB 0.809 69.654 68.868 -0.037 0.000 1.274 142 T HN 0.486 nan 8.240 nan 0.000 0.569 143 Y N 0.237 120.603 120.300 0.108 0.000 3.234 143 Y HA -0.168 4.381 4.550 -0.001 0.000 0.207 143 Y C 1.007 176.974 175.900 0.112 0.000 1.316 143 Y CA 0.699 58.864 58.100 0.109 0.000 1.309 143 Y CB -2.821 35.685 38.460 0.077 0.000 1.408 143 Y HN 1.025 nan 8.280 nan 0.000 0.544 144 S N -1.743 114.056 115.700 0.164 0.000 3.711 144 S HA -0.049 4.421 4.470 -0.001 0.000 0.374 144 S C 1.362 176.026 174.600 0.107 0.000 0.969 144 S CA 1.298 59.560 58.200 0.104 0.000 1.198 144 S CB -1.412 61.861 63.200 0.121 0.000 0.903 144 S HN 2.231 nan 8.310 nan 0.000 0.493 145 G N 0.004 108.893 108.800 0.148 0.000 2.168 145 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.257 145 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.257 145 G C 0.495 175.516 174.900 0.202 0.000 0.997 145 G CA 0.970 46.153 45.100 0.139 0.000 0.708 145 G HN 0.691 nan 8.290 nan 0.000 0.520 146 E N -0.465 119.909 120.200 0.290 0.000 2.099 146 E HA 0.100 4.449 4.350 -0.001 0.000 0.191 146 E C 1.323 178.145 176.600 0.370 0.000 0.962 146 E CA 0.343 56.908 56.400 0.275 0.000 0.826 146 E CB 0.244 30.054 29.700 0.184 0.000 0.788 146 E HN 0.386 nan 8.360 nan 0.000 0.461 147 K N 2.431 123.017 120.400 0.310 0.000 2.285 147 K HA 0.057 4.376 4.320 -0.001 0.000 0.286 147 K C -0.448 176.026 176.600 -0.210 0.000 1.072 147 K CA -0.280 56.076 56.287 0.114 0.000 0.913 147 K CB 0.465 33.055 32.500 0.150 0.000 1.067 147 K HN -0.111 nan 8.250 nan 0.000 0.479 148 N N 3.145 121.517 118.700 -0.547 0.000 2.416 148 N HA -0.054 4.685 4.740 -0.001 0.000 0.265 148 N C 0.724 175.930 175.510 -0.507 0.000 1.195 148 N CA 0.223 52.616 53.050 -1.094 0.000 0.943 148 N CB 1.166 39.203 38.487 -0.750 0.000 1.115 148 N HN 0.714 nan 8.380 nan 0.000 0.481 149 T N 0.701 114.981 114.554 -0.456 0.000 3.035 149 T HA 0.073 4.423 4.350 -0.001 0.000 0.268 149 T C 1.338 175.919 174.700 -0.199 0.000 1.109 149 T CA 0.755 62.702 62.100 -0.255 0.000 1.119 149 T CB -0.262 68.457 68.868 -0.249 0.000 0.900 149 T HN 0.607 nan 8.240 nan 0.000 0.503 150 G N 1.324 109.997 108.800 -0.212 0.000 2.184 150 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.264 150 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.264 150 G C 0.047 174.900 174.900 -0.078 0.000 0.975 150 G CA 0.227 45.254 45.100 -0.123 0.000 0.642 150 G HN 0.692 nan 8.290 nan 0.000 0.536 151 I N 1.254 121.766 120.570 -0.097 0.000 2.353 151 I HA 0.390 4.560 4.170 -0.001 0.000 0.293 151 I C 0.949 177.092 176.117 0.044 0.000 0.992 151 I CA -0.900 60.379 61.300 -0.035 0.000 1.268 151 I CB 1.264 39.201 38.000 -0.106 0.000 1.387 151 I HN -0.072 nan 8.210 nan 0.000 0.478 152 L N 5.820 127.108 121.223 0.108 0.000 2.410 152 L HA 0.028 4.368 4.340 -0.001 0.000 0.273 152 L C 1.279 178.305 176.870 0.260 0.000 1.152 152 L CA -0.271 54.676 54.840 0.179 0.000 0.855 152 L CB 0.866 43.035 42.059 0.183 0.000 1.129 152 L HN 0.623 nan 8.230 nan 0.000 0.463 153 L N 4.658 126.066 121.223 0.307 0.000 2.021 153 L HA -0.254 4.086 4.340 -0.001 0.000 0.215 153 L C 2.813 179.906 176.870 0.372 0.000 1.074 153 L CA 2.091 57.146 54.840 0.358 0.000 0.760 153 L CB -0.589 41.663 42.059 0.323 0.000 0.889 153 L HN 0.782 nan 8.230 nan 0.000 0.433 154 R N -1.205 119.559 120.500 0.439 0.000 2.105 154 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 154 R C 1.532 177.930 176.300 0.163 0.000 1.135 154 R CA 1.841 58.105 56.100 0.273 0.000 0.967 154 R CB -0.965 29.498 30.300 0.273 0.000 0.861 154 R HN 0.395 nan 8.270 nan 0.000 0.442 155 D N 0.081 120.603 120.400 0.203 0.000 2.162 155 D HA -0.142 4.498 4.640 -0.001 0.000 0.205 155 D C 1.643 178.085 176.300 0.237 0.000 0.964 155 D CA 0.824 54.931 54.000 0.178 0.000 0.847 155 D CB -0.619 40.286 40.800 0.175 0.000 0.988 155 D HN 0.368 nan 8.370 nan 0.000 0.480 156 W N 1.925 123.266 121.300 0.068 0.000 2.338 156 W HA -0.217 4.443 4.660 -0.000 0.000 0.304 156 W C 1.748 178.295 176.519 0.047 0.000 1.212 156 W CA 0.800 58.180 57.345 0.059 0.000 1.264 156 W CB 0.030 29.532 29.460 0.070 0.000 1.142 156 W HN -0.217 nan 8.180 nan 0.000 0.512 157 V N 0.826 120.733 119.914 -0.012 0.000 2.287 157 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 157 V C 2.147 178.140 176.094 -0.168 0.000 1.053 157 V CA 1.934 64.145 62.300 -0.149 0.000 1.027 157 V CB -1.217 30.582 31.823 -0.041 0.000 0.646 157 V HN 0.099 nan 8.190 nan 0.000 0.447 158 V N -0.453 119.412 119.914 -0.082 0.000 2.307 158 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 158 V C 2.518 178.553 176.094 -0.099 0.000 1.045 158 V CA 2.126 64.382 62.300 -0.074 0.000 1.024 158 V CB -0.650 31.157 31.823 -0.027 0.000 0.651 158 V HN 0.555 nan 8.190 nan 0.000 0.449 159 E N 0.444 120.595 120.200 -0.081 0.000 2.065 159 E HA -0.230 4.119 4.350 -0.001 0.000 0.201 159 E C 2.092 178.531 176.600 -0.269 0.000 1.016 159 E CA 1.963 58.304 56.400 -0.098 0.000 0.818 159 E CB -0.675 29.063 29.700 0.063 0.000 0.749 159 E HN 0.323 nan 8.360 nan 0.000 0.453 160 V N 0.593 120.182 119.914 -0.542 0.000 2.332 160 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 160 V C 2.451 178.372 176.094 -0.287 0.000 1.055 160 V CA 2.314 64.260 62.300 -0.590 0.000 1.038 160 V CB -0.513 30.835 31.823 -0.791 0.000 0.651 160 V HN 0.393 nan 8.190 nan 0.000 0.450 161 E N -0.006 120.065 120.200 -0.215 0.000 2.047 161 E HA -0.279 4.071 4.350 -0.001 0.000 0.191 161 E C 2.344 178.888 176.600 -0.093 0.000 0.987 161 E CA 1.499 57.821 56.400 -0.129 0.000 0.799 161 E CB -0.110 29.526 29.700 -0.106 0.000 0.752 161 E HN 0.549 nan 8.360 nan 0.000 0.449 162 K N 0.247 120.594 120.400 -0.089 0.000 2.074 162 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 162 K C 2.137 178.711 176.600 -0.043 0.000 1.048 162 K CA 1.336 57.591 56.287 -0.054 0.000 0.926 162 K CB 0.063 32.539 32.500 -0.040 0.000 0.713 162 K HN -0.018 nan 8.250 nan 0.000 0.444 163 R N -0.994 119.470 120.500 -0.060 0.000 2.189 163 R HA -0.025 4.314 4.340 -0.001 0.000 0.223 163 R C 1.225 177.514 176.300 -0.019 0.000 1.092 163 R CA 1.190 57.272 56.100 -0.030 0.000 0.989 163 R CB -0.132 30.149 30.300 -0.032 0.000 0.876 163 R HN 0.577 nan 8.270 nan 0.000 0.457 164 G N -0.328 108.450 108.800 -0.037 0.000 2.155 164 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.135 164 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.135 164 G C 0.056 174.948 174.900 -0.014 0.000 1.023 164 G CA -0.072 45.017 45.100 -0.019 0.000 0.688 164 G HN 0.531 nan 8.290 nan 0.000 0.499 165 A N -0.193 122.603 122.820 -0.040 0.000 2.386 165 A HA 0.710 5.029 4.320 -0.001 0.000 0.248 165 A C 1.614 179.180 177.584 -0.031 0.000 1.082 165 A CA 1.102 53.119 52.037 -0.032 0.000 0.789 165 A CB 0.746 19.706 19.000 -0.066 0.000 1.025 165 A HN 1.474 nan 8.150 nan 0.000 0.490 166 G N 0.001 108.792 108.800 -0.015 0.000 2.796 166 G HA2 0.401 4.361 3.960 -0.001 0.000 0.210 166 G HA3 0.401 4.361 3.960 -0.001 0.000 0.210 166 G C 0.275 175.161 174.900 -0.024 0.000 1.146 166 G CA 0.707 45.798 45.100 -0.015 0.000 0.779 166 G HN 0.946 nan 8.290 nan 0.000 0.535 167 E N -1.198 118.983 120.200 -0.031 0.000 2.422 167 E HA 0.562 4.912 4.350 -0.001 0.000 0.280 167 E C -1.864 174.702 176.600 -0.055 0.000 1.091 167 E CA -0.982 55.393 56.400 -0.042 0.000 0.849 167 E CB 1.001 30.683 29.700 -0.030 0.000 1.353 167 E HN 0.001 nan 8.360 nan 0.000 0.449 168 I N 1.300 121.824 120.570 -0.076 0.000 2.499 168 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 168 I C -0.833 175.197 176.117 -0.145 0.000 1.048 168 I CA -1.302 59.937 61.300 -0.103 0.000 1.062 168 I CB 2.207 40.136 38.000 -0.119 0.000 1.238 168 I HN 0.327 nan 8.210 nan 0.000 0.426 169 V N 6.601 126.388 119.914 -0.212 0.000 2.432 169 V HA 0.241 4.361 4.120 -0.001 0.000 0.275 169 V C -0.189 175.594 176.094 -0.519 0.000 1.043 169 V CA -0.516 61.559 62.300 -0.376 0.000 0.925 169 V CB 1.506 33.026 31.823 -0.505 0.000 0.985 169 V HN 0.392 nan 8.190 nan 0.000 0.466 170 L N 5.597 126.591 121.223 -0.381 0.000 2.283 170 L HA 0.718 5.058 4.340 -0.001 0.000 0.281 170 L C 0.613 177.319 176.870 -0.273 0.000 1.033 170 L CA 0.212 54.870 54.840 -0.302 0.000 0.848 170 L CB 0.693 42.632 42.059 -0.199 0.000 1.226 170 L HN 0.688 nan 8.230 nan 0.000 0.429 171 G N 2.395 111.008 108.800 -0.311 0.000 2.320 171 G HA2 0.353 4.312 3.960 -0.001 0.000 0.300 171 G HA3 0.353 4.312 3.960 -0.001 0.000 0.300 171 G C -0.531 174.380 174.900 0.018 0.000 1.126 171 G CA -0.359 44.736 45.100 -0.008 0.000 0.896 171 G HN 0.564 nan 8.290 nan 0.000 0.436 172 S N 2.227 117.912 115.700 -0.026 0.000 2.430 172 S HA 0.220 4.689 4.470 -0.001 0.000 0.289 172 S C 1.491 176.057 174.600 -0.057 0.000 1.143 172 S CA -0.806 57.370 58.200 -0.041 0.000 1.067 172 S CB 0.331 63.497 63.200 -0.058 0.000 0.964 172 S HN 0.417 nan 8.310 nan 0.000 0.485 173 I N 3.472 124.000 120.570 -0.071 0.000 2.546 173 I HA -0.045 4.125 4.170 -0.001 0.000 0.255 173 I C 1.449 177.489 176.117 -0.129 0.000 1.163 173 I CA 0.597 61.823 61.300 -0.124 0.000 1.457 173 I CB -0.099 37.763 38.000 -0.230 0.000 1.092 173 I HN 0.502 nan 8.210 nan 0.000 0.434 174 D N 1.098 121.435 120.400 -0.106 0.000 2.384 174 D HA -0.080 4.559 4.640 -0.001 0.000 0.222 174 D C 1.605 177.852 176.300 -0.089 0.000 0.976 174 D CA 0.707 54.654 54.000 -0.087 0.000 0.915 174 D CB 0.019 40.789 40.800 -0.050 0.000 0.896 174 D HN 0.277 nan 8.370 nan 0.000 0.523 175 R N -0.171 120.267 120.500 -0.103 0.000 2.535 175 R HA 0.167 4.506 4.340 -0.001 0.000 0.323 175 R C 0.218 176.434 176.300 -0.140 0.000 0.979 175 R CA -0.607 55.417 56.100 -0.128 0.000 1.120 175 R CB -0.126 30.084 30.300 -0.150 0.000 1.306 175 R HN 0.098 nan 8.270 nan 0.000 0.540 176 L N 1.620 122.769 121.223 -0.123 0.000 2.559 176 L HA 0.151 4.490 4.340 -0.001 0.000 0.274 176 L C 0.999 177.810 176.870 -0.099 0.000 1.205 176 L CA 1.419 56.189 54.840 -0.117 0.000 0.907 176 L CB 0.351 42.352 42.059 -0.098 0.000 1.153 176 L HN 0.643 nan 8.230 nan 0.000 0.490 177 G N 2.314 111.056 108.800 -0.097 0.000 2.305 177 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.287 177 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.287 177 G C 0.262 175.115 174.900 -0.078 0.000 1.036 177 G CA 0.640 45.697 45.100 -0.072 0.000 0.887 177 G HN 1.049 nan 8.290 nan 0.000 0.505 178 T N -3.608 110.882 114.554 -0.107 0.000 2.949 178 T HA 0.806 5.156 4.350 -0.001 0.000 0.287 178 T C 0.325 174.949 174.700 -0.127 0.000 1.034 178 T CA -0.774 61.261 62.100 -0.108 0.000 1.018 178 T CB 2.305 71.099 68.868 -0.124 0.000 1.135 178 T HN -0.029 nan 8.240 nan 0.000 0.532 179 K N 0.431 120.768 120.400 -0.106 0.000 2.734 179 K HA 0.220 4.539 4.320 -0.001 0.000 0.200 179 K C 1.254 177.829 176.600 -0.040 0.000 1.120 179 K CA 0.001 56.239 56.287 -0.080 0.000 1.067 179 K CB 0.732 33.214 32.500 -0.030 0.000 0.771 179 K HN 0.738 nan 8.250 nan 0.000 0.481 180 S N -0.669 114.940 115.700 -0.153 0.000 2.503 180 S HA 0.289 4.758 4.470 -0.001 0.000 0.217 180 S C 0.866 175.147 174.600 -0.531 0.000 0.999 180 S CA 0.343 58.443 58.200 -0.167 0.000 0.914 180 S CB 0.555 63.673 63.200 -0.136 0.000 0.782 180 S HN 0.300 nan 8.310 nan 0.000 0.520 181 G N -0.166 108.093 108.800 -0.901 0.000 2.312 181 G HA2 0.263 4.222 3.960 -0.001 0.000 0.347 181 G HA3 0.263 4.222 3.960 -0.001 0.000 0.347 181 G C -1.296 173.227 174.900 -0.629 0.000 1.564 181 G CA -1.170 43.208 45.100 -1.202 0.000 0.981 181 G HN 0.133 nan 8.290 nan 0.000 0.678 182 Y N 0.544 120.575 120.300 -0.448 0.000 2.578 182 Y HA 0.229 4.779 4.550 -0.001 0.000 0.339 182 Y C 1.360 177.117 175.900 -0.240 0.000 1.231 182 Y CA 0.344 58.251 58.100 -0.321 0.000 1.461 182 Y CB 0.745 39.010 38.460 -0.325 0.000 1.323 182 Y HN 0.461 nan 8.280 nan 0.000 0.590 183 D N 1.832 122.228 120.400 -0.005 0.000 2.598 183 D HA -0.049 4.591 4.640 -0.001 0.000 0.231 183 D C 1.258 177.530 176.300 -0.047 0.000 1.127 183 D CA 0.348 54.324 54.000 -0.039 0.000 1.126 183 D CB -0.066 40.703 40.800 -0.051 0.000 1.124 183 D HN 0.776 nan 8.370 nan 0.000 0.485 184 T N -0.953 113.582 114.554 -0.031 0.000 2.833 184 T HA -0.209 4.141 4.350 -0.001 0.000 0.269 184 T C 1.580 176.274 174.700 -0.010 0.000 1.054 184 T CA 1.057 63.136 62.100 -0.034 0.000 1.135 184 T CB -0.035 68.825 68.868 -0.014 0.000 0.869 184 T HN 0.436 nan 8.240 nan 0.000 0.466 185 E N 0.583 120.795 120.200 0.020 0.000 2.085 185 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 185 E C 2.222 178.850 176.600 0.047 0.000 0.994 185 E CA 1.210 57.658 56.400 0.080 0.000 0.801 185 E CB -0.298 29.482 29.700 0.134 0.000 0.743 185 E HN 0.622 nan 8.360 nan 0.000 0.453 186 M N 0.331 119.871 119.600 -0.101 0.000 2.229 186 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 186 M C 1.953 178.116 176.300 -0.229 0.000 1.063 186 M CA 1.084 56.111 55.300 -0.454 0.000 1.114 186 M CB 0.028 32.306 32.600 -0.535 0.000 1.387 186 M HN 0.170 nan 8.290 nan 0.000 0.420 187 I N 0.006 120.498 120.570 -0.130 0.000 2.163 187 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 187 I C 2.416 178.507 176.117 -0.045 0.000 1.081 187 I CA 1.282 62.520 61.300 -0.104 0.000 1.353 187 I CB -0.381 37.541 38.000 -0.131 0.000 1.054 187 I HN 0.258 nan 8.210 nan 0.000 0.407 188 R N -0.048 120.449 120.500 -0.006 0.000 2.105 188 R HA -0.225 4.114 4.340 -0.001 0.000 0.239 188 R C 2.338 178.666 176.300 0.046 0.000 1.135 188 R CA 1.826 57.940 56.100 0.024 0.000 0.967 188 R CB -0.694 29.637 30.300 0.051 0.000 0.861 188 R HN 0.270 nan 8.270 nan 0.000 0.442 189 F N 1.256 121.166 119.950 -0.066 0.000 2.069 189 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 189 F C 2.077 177.836 175.800 -0.068 0.000 1.113 189 F CA 1.589 59.560 58.000 -0.047 0.000 1.214 189 F CB -0.272 38.660 39.000 -0.113 0.000 0.978 189 F HN -0.278 nan 8.300 nan 0.000 0.474 190 V N 0.505 120.409 119.914 -0.017 0.000 2.667 190 V HA -0.220 3.899 4.120 -0.001 0.000 0.252 190 V C 2.375 178.393 176.094 -0.127 0.000 1.065 190 V CA 1.753 63.998 62.300 -0.092 0.000 1.083 190 V CB -0.813 30.996 31.823 -0.024 0.000 0.692 190 V HN 0.250 nan 8.190 nan 0.000 0.468 191 R N 1.769 122.212 120.500 -0.095 0.000 2.096 191 R HA -0.139 4.201 4.340 -0.001 0.000 0.240 191 R C -0.135 176.112 176.300 -0.087 0.000 1.139 191 R CA 2.361 58.415 56.100 -0.078 0.000 0.952 191 R CB -1.652 28.618 30.300 -0.050 0.000 0.854 191 R HN 0.497 nan 8.270 nan 0.000 0.436 192 P HA -0.009 nan 4.420 nan 0.000 0.241 192 P C 0.656 177.887 177.300 -0.114 0.000 1.191 192 P CA 0.880 63.920 63.100 -0.100 0.000 0.771 192 P CB 0.138 31.777 31.700 -0.102 0.000 0.929 193 L N -1.509 119.627 121.223 -0.145 0.000 2.375 193 L HA 0.148 4.487 4.340 -0.001 0.000 0.215 193 L C 1.326 178.137 176.870 -0.098 0.000 1.108 193 L CA 0.698 55.458 54.840 -0.134 0.000 0.830 193 L CB -0.301 41.654 42.059 -0.174 0.000 0.959 193 L HN 0.001 nan 8.230 nan 0.000 0.457 194 T N -1.480 113.019 114.554 -0.091 0.000 2.900 194 T HA 0.255 4.605 4.350 -0.001 0.000 0.295 194 T C 0.835 175.496 174.700 -0.066 0.000 1.044 194 T CA -0.210 61.842 62.100 -0.080 0.000 0.995 194 T CB 1.697 70.511 68.868 -0.091 0.000 1.072 194 T HN 0.163 nan 8.240 nan 0.000 0.473 195 T N 2.068 116.587 114.554 -0.058 0.000 3.129 195 T HA 0.346 4.696 4.350 -0.001 0.000 0.251 195 T C 0.862 175.535 174.700 -0.045 0.000 1.117 195 T CA -0.066 62.006 62.100 -0.047 0.000 1.034 195 T CB -0.328 68.516 68.868 -0.040 0.000 0.968 195 T HN 0.413 nan 8.240 nan 0.000 0.526 196 L N 1.699 122.890 121.223 -0.054 0.000 2.418 196 L HA 0.398 4.738 4.340 -0.001 0.000 0.265 196 L C -2.212 174.630 176.870 -0.047 0.000 1.143 196 L CA -2.627 52.181 54.840 -0.052 0.000 0.809 196 L CB 0.344 42.362 42.059 -0.067 0.000 1.124 196 L HN -0.086 nan 8.230 nan 0.000 0.456 197 P HA 0.020 nan 4.420 nan 0.000 0.260 197 P C -0.732 176.539 177.300 -0.048 0.000 1.172 197 P CA 0.681 63.762 63.100 -0.031 0.000 0.760 197 P CB 0.194 31.880 31.700 -0.023 0.000 0.773 198 I N 4.895 125.436 120.570 -0.048 0.000 2.354 198 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 198 I C 0.125 176.192 176.117 -0.083 0.000 0.989 198 I CA -0.850 60.402 61.300 -0.080 0.000 1.188 198 I CB 1.082 39.029 38.000 -0.089 0.000 1.342 198 I HN 0.072 nan 8.210 nan 0.000 0.457 199 I N 5.396 125.895 120.570 -0.117 0.000 2.336 199 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 199 I C 0.586 176.575 176.117 -0.214 0.000 0.991 199 I CA -0.836 60.387 61.300 -0.129 0.000 1.227 199 I CB 1.082 39.023 38.000 -0.098 0.000 1.366 199 I HN 0.503 nan 8.210 nan 0.000 0.466 200 A N 5.857 128.487 122.820 -0.316 0.000 2.331 200 A HA 0.564 4.884 4.320 -0.001 0.000 0.283 200 A C -0.719 176.712 177.584 -0.255 0.000 1.142 200 A CA 0.063 51.812 52.037 -0.481 0.000 0.812 200 A CB 0.146 18.537 19.000 -1.016 0.000 1.074 200 A HN 0.808 nan 8.150 nan 0.000 0.497 201 H N 1.523 120.482 119.070 -0.185 0.000 2.947 201 H HA 0.616 5.172 4.556 -0.001 0.000 0.354 201 H C -0.929 174.457 175.328 0.097 0.000 1.085 201 H CA -0.286 55.779 56.048 0.027 0.000 1.253 201 H CB 0.718 30.457 29.762 -0.038 0.000 1.757 201 H HN 0.847 nan 8.280 nan 0.000 0.523 202 R N 2.596 122.919 120.500 -0.294 0.000 0.951 202 R HA 0.002 4.341 4.340 -0.001 0.000 0.431 202 R C 0.673 176.792 176.300 -0.302 0.000 1.348 202 R CA 0.820 56.693 56.100 -0.378 0.000 0.884 202 R CB -1.747 28.367 30.300 -0.310 0.000 2.911 202 R HN 1.471 nan 8.270 nan 0.000 0.519 203 G N -0.498 108.070 108.800 -0.388 0.000 2.213 203 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.226 203 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.226 203 G C 0.289 174.804 174.900 -0.641 0.000 0.992 203 G CA 0.271 45.105 45.100 -0.444 0.000 0.632 203 G HN 1.558 nan 8.290 nan 0.000 0.511 204 A N 0.623 122.892 122.820 -0.918 0.000 2.522 204 A HA 0.604 4.923 4.320 -0.001 0.000 0.256 204 A C 1.473 178.904 177.584 -0.255 0.000 1.086 204 A CA 1.608 53.123 52.037 -0.870 0.000 0.763 204 A CB 0.424 18.797 19.000 -1.045 0.000 1.024 204 A HN 1.696 nan 8.150 nan 0.000 0.502 205 G N 1.748 110.617 108.800 0.115 0.000 2.663 205 G HA2 0.374 4.334 3.960 -0.001 0.000 0.200 205 G HA3 0.374 4.334 3.960 -0.001 0.000 0.200 205 G C 0.229 175.134 174.900 0.008 0.000 1.114 205 G CA 0.434 45.595 45.100 0.102 0.000 0.861 205 G HN 0.970 nan 8.290 nan 0.000 0.702 206 K N -0.890 119.432 120.400 -0.130 0.000 2.568 206 K HA 0.442 4.762 4.320 -0.001 0.000 0.273 206 K C 0.687 177.204 176.600 -0.138 0.000 0.951 206 K CA -0.824 55.322 56.287 -0.235 0.000 0.854 206 K CB 0.821 33.084 32.500 -0.395 0.000 1.424 206 K HN -0.101 nan 8.250 nan 0.000 0.427 207 M N 0.826 120.347 119.600 -0.132 0.000 2.116 207 M HA -0.250 4.230 4.480 -0.001 0.000 0.255 207 M C 1.031 177.303 176.300 -0.046 0.000 1.075 207 M CA 2.119 57.333 55.300 -0.142 0.000 1.087 207 M CB -0.566 31.741 32.600 -0.489 0.000 1.340 207 M HN 0.764 nan 8.290 nan 0.000 0.402 208 E N -0.555 119.502 120.200 -0.239 0.000 2.209 208 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 208 E C 1.590 178.302 176.600 0.187 0.000 0.993 208 E CA 1.286 57.669 56.400 -0.029 0.000 0.819 208 E CB -0.391 29.244 29.700 -0.108 0.000 0.745 208 E HN 0.656 nan 8.360 nan 0.000 0.477 209 H N -1.710 117.447 119.070 0.146 0.000 2.462 209 H HA -0.034 4.522 4.556 -0.001 0.000 0.292 209 H C 1.378 176.778 175.328 0.119 0.000 1.049 209 H CA 0.668 56.743 56.048 0.045 0.000 1.334 209 H CB 0.002 29.646 29.762 -0.196 0.000 1.404 209 H HN 0.167 nan 8.280 nan 0.000 0.544 210 F N 0.062 120.181 119.950 0.283 0.000 2.128 210 F HA -0.161 4.366 4.527 -0.001 0.000 0.295 210 F C 2.362 178.252 175.800 0.151 0.000 1.100 210 F CA 0.296 58.415 58.000 0.198 0.000 1.260 210 F CB -0.282 38.901 39.000 0.304 0.000 1.009 210 F HN 0.099 nan 8.300 nan 0.000 0.476 211 L N 0.793 122.333 121.223 0.528 0.000 2.043 211 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 211 L C 2.049 179.080 176.870 0.269 0.000 1.075 211 L CA 1.880 56.986 54.840 0.443 0.000 0.752 211 L CB -0.904 41.400 42.059 0.407 0.000 0.891 211 L HN 0.181 nan 8.230 nan 0.000 0.432 212 E N -0.414 119.906 120.200 0.199 0.000 2.031 212 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 212 E C 2.208 178.819 176.600 0.018 0.000 0.994 212 E CA 1.227 57.697 56.400 0.116 0.000 0.800 212 E CB -0.443 29.337 29.700 0.133 0.000 0.752 212 E HN 0.646 nan 8.360 nan 0.000 0.447 213 A N 0.957 123.716 122.820 -0.101 0.000 1.927 213 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 213 A C 1.922 179.311 177.584 -0.324 0.000 1.185 213 A CA 1.691 53.504 52.037 -0.373 0.000 0.639 213 A CB -0.848 17.633 19.000 -0.865 0.000 0.820 213 A HN 0.196 nan 8.150 nan 0.000 0.451 214 F N -0.411 119.545 119.950 0.009 0.000 2.293 214 F HA 0.054 4.580 4.527 -0.001 0.000 0.297 214 F C 2.073 177.881 175.800 0.012 0.000 1.089 214 F CA 0.563 58.570 58.000 0.011 0.000 1.377 214 F CB -0.657 38.373 39.000 0.050 0.000 1.051 214 F HN 0.078 nan 8.300 nan 0.000 0.511 215 L N -0.343 120.989 121.223 0.182 0.000 2.083 215 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 215 L C 2.595 179.504 176.870 0.066 0.000 1.083 215 L CA 1.234 56.141 54.840 0.112 0.000 0.752 215 L CB -0.970 41.147 42.059 0.096 0.000 0.899 215 L HN 0.158 nan 8.230 nan 0.000 0.433 216 A N -0.795 122.046 122.820 0.034 0.000 2.066 216 A HA 0.149 4.468 4.320 -0.001 0.000 0.218 216 A C 1.789 179.372 177.584 -0.003 0.000 1.157 216 A CA 1.312 53.350 52.037 0.003 0.000 0.670 216 A CB -0.242 18.738 19.000 -0.034 0.000 0.804 216 A HN 0.550 nan 8.150 nan 0.000 0.453 217 G N -2.885 105.926 108.800 0.018 0.000 2.273 217 G HA2 0.256 4.215 3.960 -0.001 0.000 0.162 217 G HA3 0.256 4.215 3.960 -0.001 0.000 0.162 217 G C 0.323 175.237 174.900 0.022 0.000 1.006 217 G CA 0.024 45.137 45.100 0.020 0.000 0.704 217 G HN 1.352 nan 8.290 nan 0.000 0.487 218 A N 0.285 123.108 122.820 0.006 0.000 2.462 218 A HA 0.559 4.879 4.320 -0.001 0.000 0.243 218 A C 0.806 178.524 177.584 0.223 0.000 1.076 218 A CA 1.064 53.101 52.037 -0.000 0.000 0.773 218 A CB 0.243 19.100 19.000 -0.237 0.000 1.010 218 A HN 0.261 nan 8.150 nan 0.000 0.493 219 D N 0.306 120.794 120.400 0.145 0.000 2.350 219 D HA 0.430 5.070 4.640 -0.001 0.000 0.213 219 D C 0.283 176.725 176.300 0.237 0.000 1.031 219 D CA 1.355 55.444 54.000 0.149 0.000 0.861 219 D CB 0.404 41.232 40.800 0.047 0.000 0.926 219 D HN 0.770 nan 8.370 nan 0.000 0.520 220 A N 0.300 123.320 122.820 0.332 0.000 2.594 220 A HA 0.751 5.071 4.320 -0.001 0.000 0.296 220 A C -1.691 175.980 177.584 0.144 0.000 1.061 220 A CA -0.711 51.530 52.037 0.339 0.000 0.689 220 A CB 1.237 20.319 19.000 0.137 0.000 1.280 220 A HN 0.056 nan 8.150 nan 0.000 0.406 221 A N 1.408 124.347 122.820 0.198 0.000 2.330 221 A HA 0.736 5.055 4.320 -0.001 0.000 0.313 221 A C -0.405 177.303 177.584 0.207 0.000 1.124 221 A CA -0.501 51.498 52.037 -0.062 0.000 0.774 221 A CB 0.948 19.803 19.000 -0.242 0.000 1.198 221 A HN 0.782 nan 8.150 nan 0.000 0.465 222 K N 1.882 122.352 120.400 0.116 0.000 2.206 222 K HA 0.748 5.068 4.320 -0.001 0.000 0.264 222 K C -0.503 176.253 176.600 0.260 0.000 0.967 222 K CA -0.217 56.178 56.287 0.180 0.000 0.844 222 K CB 1.452 33.953 32.500 0.002 0.000 1.099 222 K HN 0.948 nan 8.250 nan 0.000 0.441 223 A N 3.120 126.012 122.820 0.120 0.000 2.583 223 A HA 0.554 4.873 4.320 -0.001 0.000 0.289 223 A C -1.278 176.141 177.584 -0.275 0.000 1.151 223 A CA -0.569 51.354 52.037 -0.190 0.000 0.695 223 A CB 1.394 20.011 19.000 -0.639 0.000 1.290 223 A HN 0.860 nan 8.150 nan 0.000 0.419 224 D N -1.295 118.893 120.400 -0.353 0.000 2.756 224 D HA 0.085 4.725 4.640 -0.001 0.000 0.148 224 D C 1.729 177.720 176.300 -0.514 0.000 1.444 224 D CA 1.030 54.847 54.000 -0.304 0.000 1.556 224 D CB -0.580 40.276 40.800 0.093 0.000 1.646 224 D HN 0.672 nan 8.370 nan 0.000 0.205 225 S N 0.650 116.267 115.700 -0.139 0.000 2.374 225 S HA -0.223 4.247 4.470 -0.001 0.000 0.227 225 S C 2.191 176.767 174.600 -0.040 0.000 1.037 225 S CA 1.632 59.804 58.200 -0.046 0.000 1.024 225 S CB -0.937 62.395 63.200 0.220 0.000 0.861 225 S HN 0.228 nan 8.310 nan 0.000 0.456 226 V N 0.262 120.114 119.914 -0.102 0.000 2.546 226 V HA -0.106 4.014 4.120 -0.001 0.000 0.254 226 V C 2.039 178.162 176.094 0.049 0.000 1.076 226 V CA 1.983 64.243 62.300 -0.066 0.000 1.087 226 V CB -0.852 30.875 31.823 -0.161 0.000 0.674 226 V HN 0.567 nan 8.190 nan 0.000 0.470 227 F N 0.083 119.979 119.950 -0.091 0.000 2.188 227 F HA 0.102 4.629 4.527 -0.001 0.000 0.289 227 F C 2.371 178.315 175.800 0.240 0.000 1.082 227 F CA 1.341 59.336 58.000 -0.008 0.000 1.282 227 F CB -1.461 37.377 39.000 -0.270 0.000 1.060 227 F HN 0.329 nan 8.300 nan 0.000 0.493 228 H N -1.798 117.492 119.070 0.367 0.000 2.456 228 H HA -0.082 4.474 4.556 -0.001 0.000 0.296 228 H C 1.137 176.337 175.328 -0.215 0.000 1.079 228 H CA 1.415 57.542 56.048 0.131 0.000 1.322 228 H CB -0.409 29.183 29.762 -0.282 0.000 1.388 228 H HN 0.201 nan 8.280 nan 0.000 0.538 229 F N -0.032 120.042 119.950 0.207 0.000 2.639 229 F HA 0.283 4.809 4.527 -0.001 0.000 0.300 229 F C 0.365 176.154 175.800 -0.019 0.000 1.109 229 F CA -0.490 57.535 58.000 0.041 0.000 1.335 229 F CB 0.391 39.424 39.000 0.054 0.000 1.014 229 F HN -0.119 nan 8.300 nan 0.000 0.537 230 R N -0.084 120.491 120.500 0.125 0.000 3.863 230 R HA -0.263 4.077 4.340 -0.001 0.000 0.313 230 R C 0.661 177.040 176.300 0.132 0.000 1.202 230 R CA 1.053 57.215 56.100 0.103 0.000 0.852 230 R CB -2.393 27.858 30.300 -0.081 0.000 1.292 230 R HN 0.493 nan 8.270 nan 0.000 0.519 231 E N 0.350 120.642 120.200 0.153 0.000 2.268 231 E HA 0.028 4.377 4.350 -0.001 0.000 0.195 231 E C 0.610 177.275 176.600 0.110 0.000 0.995 231 E CA 0.810 57.276 56.400 0.110 0.000 0.836 231 E CB 0.177 29.934 29.700 0.096 0.000 0.763 231 E HN 0.413 nan 8.360 nan 0.000 0.491 232 I N 0.837 121.512 120.570 0.176 0.000 2.533 232 I HA 0.162 4.331 4.170 -0.001 0.000 0.290 232 I C -1.024 175.228 176.117 0.225 0.000 1.056 232 I CA -0.913 60.495 61.300 0.179 0.000 1.057 232 I CB 2.162 40.283 38.000 0.203 0.000 1.240 232 I HN -0.175 nan 8.210 nan 0.000 0.423 233 D N 4.299 124.776 120.400 0.128 0.000 2.249 233 D HA 0.254 4.894 4.640 -0.001 0.000 0.246 233 D C 0.849 177.143 176.300 -0.009 0.000 1.114 233 D CA -0.325 53.737 54.000 0.104 0.000 0.854 233 D CB 1.786 42.642 40.800 0.094 0.000 1.132 233 D HN 0.236 nan 8.370 nan 0.000 0.461 234 V N 4.152 124.002 119.914 -0.107 0.000 2.343 234 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 234 V C 2.386 178.381 176.094 -0.165 0.000 1.051 234 V CA 1.486 63.621 62.300 -0.275 0.000 1.036 234 V CB -0.507 31.036 31.823 -0.467 0.000 0.654 234 V HN 0.564 nan 8.190 nan 0.000 0.451 235 R N 0.160 120.598 120.500 -0.104 0.000 2.120 235 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 235 R C 2.171 178.456 176.300 -0.026 0.000 1.123 235 R CA 1.509 57.570 56.100 -0.064 0.000 0.975 235 R CB -0.300 29.973 30.300 -0.045 0.000 0.866 235 R HN 0.622 nan 8.270 nan 0.000 0.446 236 E N -0.651 119.545 120.200 -0.008 0.000 2.112 236 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 236 E C 1.719 178.349 176.600 0.050 0.000 0.979 236 E CA 0.873 57.288 56.400 0.027 0.000 0.814 236 E CB -0.093 29.626 29.700 0.031 0.000 0.762 236 E HN 0.156 nan 8.360 nan 0.000 0.460 237 L N 1.884 123.104 121.223 -0.004 0.000 2.012 237 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 237 L C 1.847 178.762 176.870 0.076 0.000 1.073 237 L CA 1.920 56.755 54.840 -0.009 0.000 0.748 237 L CB -0.166 41.775 42.059 -0.198 0.000 0.891 237 L HN -0.105 nan 8.230 nan 0.000 0.431 238 K N -0.629 119.775 120.400 0.007 0.000 2.211 238 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 238 K C 1.989 178.601 176.600 0.020 0.000 1.050 238 K CA 1.462 57.755 56.287 0.010 0.000 0.945 238 K CB -0.071 32.406 32.500 -0.039 0.000 0.732 238 K HN 0.501 nan 8.250 nan 0.000 0.451 239 E N -0.124 120.096 120.200 0.033 0.000 2.107 239 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 239 E C 1.745 178.379 176.600 0.057 0.000 0.982 239 E CA 0.768 57.184 56.400 0.026 0.000 0.809 239 E CB -0.074 29.642 29.700 0.026 0.000 0.756 239 E HN 0.281 nan 8.360 nan 0.000 0.459 240 Y N 1.289 121.605 120.300 0.027 0.000 2.145 240 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 240 Y C 1.811 177.805 175.900 0.156 0.000 1.145 240 Y CA 1.446 59.605 58.100 0.099 0.000 1.148 240 Y CB -0.120 38.407 38.460 0.112 0.000 0.981 240 Y HN -0.048 nan 8.280 nan 0.000 0.507 241 L N 0.008 121.272 121.223 0.069 0.000 2.072 241 L HA -0.165 4.175 4.340 -0.001 0.000 0.205 241 L C 2.468 179.298 176.870 -0.067 0.000 1.079 241 L CA 1.608 56.464 54.840 0.025 0.000 0.752 241 L CB -0.555 41.594 42.059 0.151 0.000 0.906 241 L HN 0.093 nan 8.230 nan 0.000 0.436 242 K N 1.144 121.500 120.400 -0.073 0.000 2.097 242 K HA -0.229 4.091 4.320 -0.001 0.000 0.206 242 K C 2.020 178.530 176.600 -0.151 0.000 1.049 242 K CA 1.564 57.794 56.287 -0.096 0.000 0.933 242 K CB -0.154 32.301 32.500 -0.074 0.000 0.717 242 K HN 0.064 nan 8.250 nan 0.000 0.442 243 K N -0.466 119.796 120.400 -0.231 0.000 2.032 243 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 243 K C 0.955 177.243 176.600 -0.521 0.000 1.048 243 K CA 1.668 57.713 56.287 -0.403 0.000 0.927 243 K CB -0.142 32.034 32.500 -0.539 0.000 0.712 243 K HN 0.369 nan 8.250 nan 0.000 0.441 244 H N -1.481 117.447 119.070 -0.237 0.000 2.507 244 H HA 0.204 4.760 4.556 -0.001 0.000 0.294 244 H C 0.644 175.906 175.328 -0.110 0.000 1.064 244 H CA 0.590 56.525 56.048 -0.188 0.000 1.138 244 H CB 0.903 30.496 29.762 -0.281 0.000 1.515 244 H HN 0.584 nan 8.280 nan 0.000 0.547 245 G N 0.991 109.762 108.800 -0.048 0.000 2.141 245 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.242 245 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.242 245 G C 0.216 175.094 174.900 -0.037 0.000 0.982 245 G CA 0.190 45.268 45.100 -0.036 0.000 0.662 245 G HN 0.227 nan 8.290 nan 0.000 0.527 246 V N 0.806 120.693 119.914 -0.046 0.000 2.583 246 V HA 0.358 4.478 4.120 -0.001 0.000 0.287 246 V C 0.903 176.917 176.094 -0.133 0.000 1.051 246 V CA -0.322 61.916 62.300 -0.102 0.000 1.010 246 V CB 1.607 33.365 31.823 -0.109 0.000 0.988 246 V HN 0.339 nan 8.190 nan 0.000 0.478 247 N N 4.062 122.663 118.700 -0.164 0.000 2.968 247 N HA 0.163 4.903 4.740 -0.001 0.000 0.271 247 N C -0.469 174.943 175.510 -0.164 0.000 1.174 247 N CA -0.220 52.748 53.050 -0.137 0.000 1.096 247 N CB 0.095 38.516 38.487 -0.110 0.000 1.403 247 N HN 0.596 nan 8.380 nan 0.000 0.522 248 V N 0.271 120.099 119.914 -0.143 0.000 2.644 248 V HA 0.529 4.649 4.120 -0.001 0.000 0.295 248 V C 0.559 176.603 176.094 -0.082 0.000 1.053 248 V CA -1.069 61.159 62.300 -0.120 0.000 0.987 248 V CB 1.408 33.176 31.823 -0.092 0.000 1.006 248 V HN 0.306 nan 8.190 nan 0.000 0.472 249 R N 2.963 123.421 120.500 -0.070 0.000 2.204 249 R HA 0.586 4.925 4.340 -0.001 0.000 0.341 249 R C -0.810 175.458 176.300 -0.053 0.000 1.035 249 R CA -0.439 55.627 56.100 -0.056 0.000 0.887 249 R CB 0.669 30.940 30.300 -0.048 0.000 1.114 249 R HN 0.874 nan 8.270 nan 0.000 0.473 250 L N 0.000 121.193 121.223 -0.050 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 250 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 250 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502