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 3bpo_1_B DATA FIRST_RESID -1 DATA SEQUENCE DPFKVLQEPT cVSDYMSIST cEWKMNGPTQ cSTELRLLYQ LVFLLSEAHT DATA SEQUENCE cIPENNGGAG cVcHLLMDDV VSADQYTLDL WAGQQLLWKG SFKPSEHVKP DATA SEQUENCE RAPGNLTVHT QVSDTLLLTW SNPYPPDNYL YNHLTYAVNI WSENDPADFR DATA SEQUENCE IYQVTYLEPS LRIAASTLKS GISYRARVRA WAQCYNTTWS EWSPSTKW 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.229 176.300 -0.118 0.000 2.045 -1 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 -1 D CB 0.000 40.623 40.800 -0.296 0.000 0.688 0 P HA 0.259 nan 4.420 nan 0.000 0.259 0 P C -0.474 176.866 177.300 0.068 0.000 1.635 0 P CA -0.199 62.907 63.100 0.010 0.000 1.199 0 P CB -0.898 30.808 31.700 0.010 0.000 1.850 1 F N 2.642 122.588 119.950 -0.007 0.000 2.590 1 F HA 0.027 4.552 4.527 -0.003 0.000 0.389 1 F C 1.245 177.044 175.800 -0.001 0.000 1.049 1 F CA 0.294 58.292 58.000 -0.003 0.000 1.199 1 F CB 0.574 39.566 39.000 -0.012 0.000 1.058 1 F HN 0.213 nan 8.300 nan 0.000 0.556 2 K N 2.792 123.375 120.400 0.304 0.000 2.536 2 K HA 0.530 4.848 4.320 -0.003 0.000 0.269 2 K C -1.771 174.881 176.600 0.087 0.000 0.965 2 K CA -0.828 55.538 56.287 0.132 0.000 0.860 2 K CB 2.231 34.785 32.500 0.091 0.000 1.423 2 K HN 0.249 nan 8.250 nan 0.000 0.438 3 V N 4.639 124.554 119.914 0.003 0.000 2.304 3 V HA 0.154 4.272 4.120 -0.003 0.000 0.269 3 V C 0.827 176.882 176.094 -0.064 0.000 1.036 3 V CA -0.359 61.905 62.300 -0.061 0.000 0.840 3 V CB 0.888 32.566 31.823 -0.241 0.000 1.036 3 V HN 0.735 nan 8.190 nan 0.000 0.466 4 L N 3.801 125.016 121.223 -0.014 0.000 2.240 4 L HA 0.194 4.532 4.340 -0.003 0.000 0.211 4 L C 1.075 177.913 176.870 -0.053 0.000 1.106 4 L CA 1.585 56.412 54.840 -0.021 0.000 0.793 4 L CB 0.191 42.252 42.059 0.004 0.000 0.927 4 L HN 0.694 nan 8.230 nan 0.000 0.446 5 Q N 0.381 120.142 119.800 -0.065 0.000 2.303 5 Q HA 0.174 4.513 4.340 -0.003 0.000 0.267 5 Q C -0.766 175.128 176.000 -0.178 0.000 1.011 5 Q CA -0.258 55.493 55.803 -0.088 0.000 0.740 5 Q CB 1.188 29.903 28.738 -0.039 0.000 1.250 5 Q HN 0.173 nan 8.270 nan 0.000 0.458 6 E N 4.642 124.663 120.200 -0.299 0.000 2.558 6 E HA 0.007 4.356 4.350 -0.003 0.000 0.255 6 E C -1.998 174.419 176.600 -0.305 0.000 0.968 6 E CA -1.257 54.813 56.400 -0.550 0.000 0.939 6 E CB 0.530 30.000 29.700 -0.383 0.000 0.921 6 E HN 0.314 nan 8.360 nan 0.000 0.477 7 P HA -0.060 nan 4.420 nan 0.000 0.260 7 P C -0.624 176.669 177.300 -0.012 0.000 1.185 7 P CA 0.349 63.412 63.100 -0.061 0.000 0.763 7 P CB 0.540 32.170 31.700 -0.117 0.000 0.776 8 T N 1.154 115.697 114.554 -0.017 0.000 2.944 8 T HA 0.669 5.017 4.350 -0.003 0.000 0.284 8 T C -0.564 174.043 174.700 -0.155 0.000 1.010 8 T CA -0.567 61.481 62.100 -0.087 0.000 1.025 8 T CB 1.072 69.892 68.868 -0.081 0.000 1.079 8 T HN 0.415 nan 8.240 nan 0.000 0.516 9 c N 1.561 119.992 118.600 -0.280 0.000 3.171 9 c HA 0.796 5.364 4.570 -0.003 0.000 0.336 9 c C -0.833 173.136 174.090 -0.202 0.000 1.198 9 c CA -0.113 55.971 56.329 -0.407 0.000 1.319 9 c CB 0.922 42.813 42.510 -1.031 0.000 1.682 9 c HN 1.163 nan 8.230 nan 0.000 0.497 10 V N 1.481 121.375 119.914 -0.033 0.000 3.078 10 V HA 0.962 5.080 4.120 -0.003 0.000 0.311 10 V C -0.552 175.707 176.094 0.274 0.000 1.138 10 V CA -0.318 62.105 62.300 0.205 0.000 1.007 10 V CB 1.822 33.723 31.823 0.129 0.000 1.045 10 V HN 0.923 nan 8.190 nan 0.000 0.432 11 S N 0.614 116.501 115.700 0.311 0.000 2.521 11 S HA 0.468 4.936 4.470 -0.003 0.000 0.295 11 S C 0.253 174.966 174.600 0.189 0.000 1.098 11 S CA 0.078 58.432 58.200 0.257 0.000 0.999 11 S CB 1.727 65.097 63.200 0.283 0.000 1.034 11 S HN 1.147 nan 8.310 nan 0.000 0.483 12 D N 2.769 123.269 120.400 0.166 0.000 2.363 12 D HA -0.088 4.551 4.640 -0.003 0.000 0.226 12 D C 0.504 176.998 176.300 0.324 0.000 1.020 12 D CA 0.150 54.276 54.000 0.209 0.000 0.892 12 D CB -0.613 40.270 40.800 0.138 0.000 0.900 12 D HN 0.752 nan 8.370 nan 0.000 0.531 13 Y N -0.995 119.331 120.300 0.042 0.000 3.825 13 Y HA -0.337 4.211 4.550 -0.003 0.000 0.221 13 Y C 0.918 176.857 175.900 0.065 0.000 1.195 13 Y CA 0.643 58.724 58.100 -0.032 0.000 1.699 13 Y CB -0.916 37.426 38.460 -0.197 0.000 1.531 13 Y HN 0.130 nan 8.280 nan 0.000 0.640 14 M N -1.936 117.746 119.600 0.137 0.000 2.412 14 M HA 0.093 4.571 4.480 -0.003 0.000 0.183 14 M C 1.665 177.991 176.300 0.043 0.000 1.990 14 M CA 1.652 57.039 55.300 0.145 0.000 1.138 14 M CB 0.124 32.886 32.600 0.269 0.000 1.421 14 M HN 0.131 nan 8.290 nan 0.000 0.609 15 S N -0.890 114.832 115.700 0.036 0.000 3.265 15 S HA 0.442 4.911 4.470 -0.003 0.000 0.259 15 S C 0.464 175.060 174.600 -0.007 0.000 1.089 15 S CA -0.432 57.773 58.200 0.008 0.000 0.811 15 S CB 0.909 64.112 63.200 0.006 0.000 0.858 15 S HN 0.316 nan 8.310 nan 0.000 0.452 16 I N 2.595 123.156 120.570 -0.015 0.000 2.392 16 I HA 0.538 4.707 4.170 -0.003 0.000 0.295 16 I C -0.447 175.654 176.117 -0.026 0.000 0.985 16 I CA -0.436 60.836 61.300 -0.045 0.000 1.221 16 I CB 1.952 39.884 38.000 -0.113 0.000 1.366 16 I HN 0.122 nan 8.210 nan 0.000 0.467 17 S N 2.914 118.595 115.700 -0.031 0.000 2.638 17 S HA 0.609 5.077 4.470 -0.003 0.000 0.298 17 S C -0.338 174.263 174.600 0.002 0.000 1.111 17 S CA -0.568 57.641 58.200 0.015 0.000 1.027 17 S CB 1.921 65.154 63.200 0.055 0.000 1.064 17 S HN 0.595 nan 8.310 nan 0.000 0.525 18 T N 1.435 115.994 114.554 0.009 0.000 2.890 18 T HA 0.400 4.749 4.350 -0.003 0.000 0.295 18 T C -0.934 173.740 174.700 -0.043 0.000 0.993 18 T CA -0.326 61.807 62.100 0.055 0.000 0.979 18 T CB 0.328 69.239 68.868 0.071 0.000 0.967 18 T HN 0.586 nan 8.240 nan 0.000 0.441 19 c N 3.538 122.123 118.600 -0.024 0.000 2.351 19 c HA 0.589 5.157 4.570 -0.003 0.000 0.326 19 c C 0.201 174.335 174.090 0.075 0.000 1.272 19 c CA -0.728 55.594 56.329 -0.011 0.000 1.650 19 c CB 0.414 42.938 42.510 0.023 0.000 2.257 19 c HN 0.841 nan 8.230 nan 0.000 0.505 20 E N 1.951 122.186 120.200 0.058 0.000 2.234 20 E HA 0.575 4.923 4.350 -0.003 0.000 0.266 20 E C -1.238 175.426 176.600 0.107 0.000 0.877 20 E CA -0.394 55.987 56.400 -0.031 0.000 0.758 20 E CB 1.860 31.512 29.700 -0.081 0.000 1.170 20 E HN 0.761 nan 8.360 nan 0.000 0.415 21 W N 1.442 122.675 121.300 -0.113 0.000 3.062 21 W HA 0.587 5.245 4.660 -0.003 0.000 0.336 21 W C -1.523 174.930 176.519 -0.109 0.000 1.224 21 W CA -0.969 56.291 57.345 -0.141 0.000 1.159 21 W CB 0.949 30.296 29.460 -0.188 0.000 1.454 21 W HN 0.082 nan 8.180 nan 0.000 0.569 22 K N 3.326 123.766 120.400 0.066 0.000 2.463 22 K HA 0.371 4.689 4.320 -0.003 0.000 0.255 22 K C -0.211 176.446 176.600 0.096 0.000 0.942 22 K CA -0.975 55.307 56.287 -0.008 0.000 0.814 22 K CB 1.756 34.235 32.500 -0.035 0.000 1.122 22 K HN 0.297 nan 8.250 nan 0.000 0.425 23 M N 1.193 120.859 119.600 0.109 0.000 2.114 23 M HA 0.080 4.558 4.480 -0.003 0.000 0.293 23 M C 0.872 177.229 176.300 0.094 0.000 1.201 23 M CA 0.138 55.531 55.300 0.155 0.000 1.107 23 M CB -0.147 32.591 32.600 0.230 0.000 1.405 23 M HN 0.589 nan 8.290 nan 0.000 0.486 24 N N -0.254 118.511 118.700 0.107 0.000 2.466 24 N HA 0.293 5.031 4.740 -0.003 0.000 0.251 24 N C -0.485 175.052 175.510 0.046 0.000 1.164 24 N CA -0.216 52.871 53.050 0.062 0.000 0.888 24 N CB 0.288 38.808 38.487 0.055 0.000 1.177 24 N HN 0.798 nan 8.380 nan 0.000 0.498 25 G N 1.125 109.955 108.800 0.049 0.000 2.340 25 G HA2 0.068 4.026 3.960 -0.003 0.000 0.298 25 G HA3 0.068 4.026 3.960 -0.003 0.000 0.298 25 G C -3.237 171.679 174.900 0.027 0.000 1.498 25 G CA -0.855 44.256 45.100 0.019 0.000 0.847 25 G HN -0.063 nan 8.290 nan 0.000 0.594 26 P HA 0.419 nan 4.420 nan 0.000 0.268 26 P C -0.144 177.167 177.300 0.019 0.000 1.205 26 P CA 0.399 63.501 63.100 0.003 0.000 0.771 26 P CB 1.548 33.240 31.700 -0.013 0.000 0.858 27 T N 0.738 115.317 114.554 0.041 0.000 2.853 27 T HA 0.284 4.633 4.350 -0.003 0.000 0.311 27 T C -1.477 173.262 174.700 0.064 0.000 1.307 27 T CA -0.576 61.577 62.100 0.088 0.000 1.019 27 T CB 1.403 70.409 68.868 0.229 0.000 1.264 27 T HN 0.193 nan 8.240 nan 0.000 0.497 28 Q N 2.268 122.117 119.800 0.082 0.000 2.509 28 Q HA 0.413 4.751 4.340 -0.003 0.000 0.236 28 Q C 0.707 176.759 176.000 0.088 0.000 1.073 28 Q CA -0.326 55.513 55.803 0.060 0.000 0.867 28 Q CB -0.194 28.572 28.738 0.047 0.000 1.181 28 Q HN 0.817 nan 8.270 nan 0.000 0.526 29 c N 0.264 118.905 118.600 0.067 0.000 2.435 29 c HA -0.092 4.476 4.570 -0.003 0.000 0.279 29 c C 2.491 176.631 174.090 0.084 0.000 1.321 29 c CA 0.995 57.378 56.329 0.090 0.000 1.752 29 c CB -0.501 42.033 42.510 0.040 0.000 1.959 29 c HN 0.879 nan 8.230 nan 0.000 0.500 30 S N 0.158 115.889 115.700 0.051 0.000 2.465 30 S HA -0.147 4.322 4.470 -0.003 0.000 0.241 30 S C 1.614 176.254 174.600 0.065 0.000 1.000 30 S CA 2.140 60.370 58.200 0.050 0.000 0.964 30 S CB -0.196 63.022 63.200 0.029 0.000 0.763 30 S HN 0.755 nan 8.310 nan 0.000 0.512 31 T N 0.321 114.920 114.554 0.076 0.000 3.056 31 T HA 0.226 4.575 4.350 -0.003 0.000 0.243 31 T C 1.481 176.242 174.700 0.101 0.000 0.995 31 T CA 0.147 62.295 62.100 0.080 0.000 1.091 31 T CB 0.020 68.930 68.868 0.070 0.000 0.990 31 T HN 0.414 nan 8.240 nan 0.000 0.464 32 E N 0.695 120.972 120.200 0.128 0.000 2.162 32 E HA 0.239 4.588 4.350 -0.003 0.000 0.193 32 E C 0.189 176.849 176.600 0.101 0.000 0.953 32 E CA 0.296 56.789 56.400 0.155 0.000 0.849 32 E CB 0.358 30.233 29.700 0.292 0.000 0.810 32 E HN 0.330 nan 8.360 nan 0.000 0.470 33 L N 1.721 123.015 121.223 0.117 0.000 2.325 33 L HA 0.414 4.752 4.340 -0.003 0.000 0.279 33 L C 0.167 177.141 176.870 0.174 0.000 1.054 33 L CA -0.716 54.200 54.840 0.126 0.000 0.804 33 L CB 0.989 43.186 42.059 0.229 0.000 1.200 33 L HN -0.069 nan 8.230 nan 0.000 0.436 34 R N 2.445 123.064 120.500 0.198 0.000 2.686 34 R HA 0.562 4.900 4.340 -0.003 0.000 0.283 34 R C -1.542 174.891 176.300 0.221 0.000 0.978 34 R CA -0.944 55.292 56.100 0.226 0.000 0.897 34 R CB 2.449 32.907 30.300 0.263 0.000 1.192 34 R HN 0.278 nan 8.270 nan 0.000 0.457 35 L N 3.223 124.572 121.223 0.209 0.000 2.318 35 L HA 0.534 4.872 4.340 -0.003 0.000 0.277 35 L C -0.715 176.299 176.870 0.240 0.000 1.008 35 L CA -0.373 54.582 54.840 0.192 0.000 0.846 35 L CB 1.126 43.307 42.059 0.202 0.000 1.220 35 L HN 0.574 nan 8.230 nan 0.000 0.423 36 L N 5.705 127.012 121.223 0.139 0.000 2.264 36 L HA 0.700 5.038 4.340 -0.003 0.000 0.289 36 L C -0.775 176.196 176.870 0.168 0.000 1.044 36 L CA -0.559 54.317 54.840 0.059 0.000 0.807 36 L CB 0.299 42.263 42.059 -0.158 0.000 1.192 36 L HN 0.723 nan 8.230 nan 0.000 0.425 37 Y N 0.979 121.340 120.300 0.101 0.000 2.462 37 Y HA 0.802 5.350 4.550 -0.003 0.000 0.346 37 Y C -0.339 175.711 175.900 0.249 0.000 0.976 37 Y CA -1.191 57.024 58.100 0.191 0.000 1.044 37 Y CB 1.541 40.142 38.460 0.235 0.000 1.230 37 Y HN 0.794 nan 8.280 nan 0.000 0.455 38 Q N 3.317 123.304 119.800 0.312 0.000 2.305 38 Q HA 0.426 4.764 4.340 -0.003 0.000 0.271 38 Q C -1.925 174.090 176.000 0.025 0.000 1.046 38 Q CA -1.264 54.612 55.803 0.122 0.000 0.798 38 Q CB 2.409 31.125 28.738 -0.037 0.000 1.286 38 Q HN 0.953 nan 8.270 nan 0.000 0.435 39 L N 4.738 125.845 121.223 -0.193 0.000 2.477 39 L HA 0.100 4.439 4.340 -0.003 0.000 0.272 39 L C -0.163 176.542 176.870 -0.274 0.000 1.157 39 L CA 0.729 55.185 54.840 -0.640 0.000 0.889 39 L CB 1.134 42.953 42.059 -0.400 0.000 1.158 39 L HN 0.666 nan 8.230 nan 0.000 0.473 40 V N 6.118 125.878 119.914 -0.257 0.000 3.563 40 V HA -0.028 4.091 4.120 -0.003 0.000 0.299 40 V C 0.922 177.008 176.094 -0.013 0.000 1.290 40 V CA 0.041 62.280 62.300 -0.102 0.000 1.201 40 V CB -1.762 30.023 31.823 -0.064 0.000 1.045 40 V HN 0.684 nan 8.190 nan 0.000 0.425 41 F N 1.565 121.407 119.950 -0.180 0.000 2.670 41 F HA 0.216 4.741 4.527 -0.003 0.000 0.345 41 F C 0.723 176.458 175.800 -0.108 0.000 1.303 41 F CA -0.391 57.535 58.000 -0.124 0.000 1.172 41 F CB -0.078 38.853 39.000 -0.115 0.000 1.602 41 F HN 0.115 nan 8.300 nan 0.000 0.679 42 L N 5.780 126.851 121.223 -0.253 0.000 2.583 42 L HA -0.027 4.311 4.340 -0.003 0.000 0.280 42 L C 0.738 177.360 176.870 -0.414 0.000 1.261 42 L CA 0.430 55.111 54.840 -0.265 0.000 1.164 42 L CB -0.137 41.810 42.059 -0.188 0.000 1.402 42 L HN 0.566 nan 8.230 nan 0.000 0.443 43 L N 0.745 121.711 121.223 -0.429 0.000 3.288 43 L HA 0.810 5.148 4.340 -0.003 0.000 0.293 43 L C 0.820 177.610 176.870 -0.134 0.000 1.294 43 L CA 0.396 55.085 54.840 -0.252 0.000 1.006 43 L CB -0.613 41.295 42.059 -0.252 0.000 1.407 43 L HN 0.550 nan 8.230 nan 0.000 0.592 44 S N -0.709 114.922 115.700 -0.115 0.000 2.568 44 S HA 0.869 5.338 4.470 -0.003 0.000 0.293 44 S C 0.112 174.651 174.600 -0.102 0.000 1.089 44 S CA 0.103 58.271 58.200 -0.053 0.000 0.945 44 S CB 0.865 64.076 63.200 0.018 0.000 1.077 44 S HN 1.435 nan 8.310 nan 0.000 0.485 45 E N 0.184 120.304 120.200 -0.134 0.000 2.277 45 E HA 0.764 5.112 4.350 -0.003 0.000 0.274 45 E C 0.145 176.472 176.600 -0.454 0.000 1.022 45 E CA -0.593 55.647 56.400 -0.267 0.000 0.853 45 E CB 0.999 30.530 29.700 -0.281 0.000 1.086 45 E HN 1.746 nan 8.360 nan 0.000 0.397 46 A N 2.324 124.898 122.820 -0.411 0.000 2.371 46 A HA 0.584 4.903 4.320 -0.003 0.000 0.257 46 A C -0.193 176.993 177.584 -0.664 0.000 1.089 46 A CA -0.332 51.449 52.037 -0.426 0.000 0.794 46 A CB 0.204 19.044 19.000 -0.267 0.000 1.029 46 A HN 0.773 nan 8.150 nan 0.000 0.488 47 H N 0.382 119.173 119.070 -0.465 0.000 2.572 47 H HA 0.404 4.958 4.556 -0.003 0.000 0.359 47 H C -0.570 174.517 175.328 -0.402 0.000 1.134 47 H CA -0.326 55.403 56.048 -0.531 0.000 1.187 47 H CB 1.809 31.050 29.762 -0.868 0.000 1.597 47 H HN 0.650 nan 8.280 nan 0.000 0.524 48 T N 1.492 116.038 114.554 -0.013 0.000 2.845 48 T HA 0.229 4.578 4.350 -0.003 0.000 0.288 48 T C 0.098 174.933 174.700 0.226 0.000 0.980 48 T CA -0.312 61.839 62.100 0.085 0.000 1.071 48 T CB 0.729 69.636 68.868 0.064 0.000 0.941 48 T HN 0.501 nan 8.240 nan 0.000 0.487 49 c N 4.176 122.947 118.600 0.284 0.000 2.369 49 c HA 0.649 5.217 4.570 -0.003 0.000 0.322 49 c C -0.493 173.716 174.090 0.198 0.000 1.258 49 c CA -0.960 55.539 56.329 0.283 0.000 1.487 49 c CB -0.887 41.822 42.510 0.332 0.000 2.165 49 c HN 0.826 nan 8.230 nan 0.000 0.483 50 I N 8.541 129.199 120.570 0.148 0.000 2.291 50 I HA 0.328 4.497 4.170 -0.003 0.000 0.292 50 I C -1.819 174.347 176.117 0.082 0.000 1.064 50 I CA -1.661 59.708 61.300 0.115 0.000 1.269 50 I CB 0.780 38.833 38.000 0.088 0.000 1.418 50 I HN 0.523 nan 8.210 nan 0.000 0.485 51 P HA 0.417 nan 4.420 nan 0.000 0.275 51 P C -0.343 176.930 177.300 -0.045 0.000 1.228 51 P CA -0.241 62.881 63.100 0.038 0.000 0.786 51 P CB 0.557 32.350 31.700 0.155 0.000 0.927 52 E N 1.298 121.414 120.200 -0.139 0.000 2.212 52 E HA 0.308 4.657 4.350 -0.003 0.000 0.270 52 E C -0.174 176.324 176.600 -0.169 0.000 0.956 52 E CA -0.910 55.413 56.400 -0.129 0.000 0.825 52 E CB 0.371 29.990 29.700 -0.136 0.000 1.167 52 E HN 0.400 nan 8.360 nan 0.000 0.400 53 N N 1.709 120.337 118.700 -0.120 0.000 2.412 53 N HA -0.025 4.713 4.740 -0.003 0.000 0.258 53 N C -0.488 174.933 175.510 -0.149 0.000 1.236 53 N CA 0.414 53.386 53.050 -0.129 0.000 0.882 53 N CB 0.421 38.862 38.487 -0.076 0.000 1.066 53 N HN 0.699 nan 8.380 nan 0.000 0.465 54 N N 2.030 120.618 118.700 -0.188 0.000 2.696 54 N HA 0.236 4.974 4.740 -0.003 0.000 0.308 54 N C -0.159 175.269 175.510 -0.137 0.000 1.915 54 N CA -0.105 52.844 53.050 -0.168 0.000 0.906 54 N CB -0.099 38.254 38.487 -0.224 0.000 1.284 54 N HN 0.703 nan 8.380 nan 0.000 0.488 55 G N -0.137 108.603 108.800 -0.100 0.000 2.147 55 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.128 55 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.128 55 G C 0.824 175.685 174.900 -0.065 0.000 1.026 55 G CA -0.196 44.858 45.100 -0.076 0.000 0.693 55 G HN 0.800 nan 8.290 nan 0.000 0.499 56 G N -0.532 108.230 108.800 -0.063 0.000 2.382 56 G HA2 0.015 3.973 3.960 -0.003 0.000 0.259 56 G HA3 0.015 3.973 3.960 -0.003 0.000 0.259 56 G C 1.301 176.179 174.900 -0.037 0.000 1.009 56 G CA 1.982 47.056 45.100 -0.043 0.000 0.625 56 G HN 2.228 nan 8.290 nan 0.000 0.541 57 A N -0.454 122.337 122.820 -0.049 0.000 2.551 57 A HA 0.725 5.043 4.320 -0.003 0.000 0.252 57 A C 1.055 178.595 177.584 -0.073 0.000 1.199 57 A CA 1.321 53.338 52.037 -0.034 0.000 0.972 57 A CB 0.527 19.514 19.000 -0.021 0.000 1.153 57 A HN 1.815 nan 8.150 nan 0.000 0.559 58 G N -1.362 107.357 108.800 -0.134 0.000 2.498 58 G HA2 0.525 4.483 3.960 -0.003 0.000 0.312 58 G HA3 0.525 4.483 3.960 -0.003 0.000 0.312 58 G C -0.961 173.719 174.900 -0.367 0.000 1.230 58 G CA -0.432 44.520 45.100 -0.246 0.000 0.968 58 G HN 0.276 nan 8.290 nan 0.000 0.481 59 c N -0.855 117.339 118.600 -0.677 0.000 3.171 59 c HA 0.836 5.404 4.570 -0.003 0.000 0.308 59 c C -0.616 172.907 174.090 -0.945 0.000 1.334 59 c CA -0.586 55.268 56.329 -0.790 0.000 1.473 59 c CB 1.467 43.476 42.510 -0.835 0.000 1.866 59 c HN 0.721 nan 8.230 nan 0.000 0.465 60 V N 1.549 121.078 119.914 -0.642 0.000 2.808 60 V HA 0.829 4.947 4.120 -0.003 0.000 0.308 60 V C -0.678 175.214 176.094 -0.337 0.000 1.099 60 V CA -0.240 61.795 62.300 -0.442 0.000 0.920 60 V CB 1.553 33.206 31.823 -0.283 0.000 1.014 60 V HN 1.250 nan 8.190 nan 0.000 0.425 61 c N 5.231 123.729 118.600 -0.170 0.000 2.779 61 c HA 0.768 5.336 4.570 -0.003 0.000 0.314 61 c C -0.615 173.412 174.090 -0.105 0.000 1.231 61 c CA -0.343 55.911 56.329 -0.125 0.000 1.652 61 c CB 1.394 43.973 42.510 0.115 0.000 2.198 61 c HN 1.045 nan 8.230 nan 0.000 0.483 62 H N 3.274 122.336 119.070 -0.015 0.000 2.718 62 H HA 0.465 5.020 4.556 -0.003 0.000 0.295 62 H C -0.927 174.348 175.328 -0.088 0.000 1.051 62 H CA -0.730 55.288 56.048 -0.050 0.000 1.260 62 H CB 0.930 30.679 29.762 -0.022 0.000 1.403 62 H HN 0.503 nan 8.280 nan 0.000 0.488 63 L N 4.978 126.133 121.223 -0.114 0.000 2.363 63 L HA 0.123 4.461 4.340 -0.003 0.000 0.286 63 L C -0.001 176.781 176.870 -0.148 0.000 1.106 63 L CA 0.219 54.808 54.840 -0.418 0.000 0.859 63 L CB -0.296 41.156 42.059 -1.011 0.000 1.223 63 L HN 0.446 nan 8.230 nan 0.000 0.446 64 L N 4.348 125.593 121.223 0.036 0.000 2.461 64 L HA 0.370 4.709 4.340 -0.003 0.000 0.272 64 L C 0.099 176.992 176.870 0.038 0.000 1.197 64 L CA 0.318 55.179 54.840 0.036 0.000 0.836 64 L CB 0.567 42.654 42.059 0.048 0.000 1.105 64 L HN 0.612 nan 8.230 nan 0.000 0.477 65 M N 0.179 119.789 119.600 0.017 0.000 2.470 65 M HA 0.236 4.715 4.480 -0.003 0.000 0.285 65 M C 0.509 176.822 176.300 0.022 0.000 1.213 65 M CA -0.148 55.174 55.300 0.037 0.000 0.901 65 M CB 1.932 34.552 32.600 0.033 0.000 1.718 65 M HN 0.642 nan 8.290 nan 0.000 0.469 66 D N 0.930 121.349 120.400 0.031 0.000 2.103 66 D HA 0.072 4.711 4.640 -0.003 0.000 0.199 66 D C 0.141 176.440 176.300 -0.001 0.000 0.978 66 D CA 2.255 56.265 54.000 0.017 0.000 0.829 66 D CB -0.214 40.601 40.800 0.025 0.000 0.981 66 D HN 0.824 nan 8.370 nan 0.000 0.464 67 D N -3.671 116.719 120.400 -0.015 0.000 2.738 67 D HA 0.486 5.124 4.640 -0.003 0.000 0.308 67 D C -1.394 174.841 176.300 -0.108 0.000 1.311 67 D CA -0.412 53.548 54.000 -0.067 0.000 0.799 67 D CB 1.569 42.325 40.800 -0.073 0.000 1.332 67 D HN 0.569 nan 8.370 nan 0.000 0.441 68 V N -0.530 119.240 119.914 -0.239 0.000 2.932 68 V HA 0.800 4.919 4.120 -0.003 0.000 0.307 68 V C -1.466 174.325 176.094 -0.505 0.000 1.147 68 V CA -0.394 61.705 62.300 -0.336 0.000 0.951 68 V CB 1.685 33.265 31.823 -0.405 0.000 1.031 68 V HN 1.211 nan 8.190 nan 0.000 0.426 69 V N 2.688 122.402 119.914 -0.332 0.000 3.007 69 V HA 0.671 4.789 4.120 -0.003 0.000 0.311 69 V C 1.231 177.291 176.094 -0.058 0.000 1.120 69 V CA 0.457 62.620 62.300 -0.229 0.000 0.980 69 V CB 1.191 32.909 31.823 -0.176 0.000 1.033 69 V HN 1.204 nan 8.190 nan 0.000 0.429 70 S N 2.513 118.269 115.700 0.093 0.000 2.390 70 S HA -0.288 4.180 4.470 -0.003 0.000 0.234 70 S C 1.959 176.580 174.600 0.036 0.000 1.063 70 S CA 3.364 61.648 58.200 0.139 0.000 1.108 70 S CB -0.657 62.609 63.200 0.109 0.000 0.975 70 S HN 1.878 nan 8.310 nan 0.000 0.442 71 A N 1.081 123.892 122.820 -0.016 0.000 1.972 71 A HA 0.025 4.343 4.320 -0.003 0.000 0.219 71 A C 0.799 178.364 177.584 -0.032 0.000 1.169 71 A CA 1.017 53.036 52.037 -0.029 0.000 0.635 71 A CB -0.786 18.185 19.000 -0.047 0.000 0.810 71 A HN 0.602 nan 8.150 nan 0.000 0.446 72 D N 0.522 120.895 120.400 -0.045 0.000 2.583 72 D HA 0.169 4.807 4.640 -0.003 0.000 0.232 72 D C 0.164 176.467 176.300 0.004 0.000 1.128 72 D CA 0.894 54.876 54.000 -0.031 0.000 0.859 72 D CB 0.317 41.121 40.800 0.007 0.000 1.169 72 D HN 0.579 nan 8.370 nan 0.000 0.481 73 Q N 1.447 121.242 119.800 -0.008 0.000 2.377 73 Q HA 0.385 4.723 4.340 -0.003 0.000 0.279 73 Q C -1.769 174.236 176.000 0.009 0.000 1.049 73 Q CA -0.772 55.061 55.803 0.050 0.000 0.825 73 Q CB 1.474 30.227 28.738 0.024 0.000 1.401 73 Q HN 0.461 nan 8.270 nan 0.000 0.404 74 Y N 0.360 120.714 120.300 0.090 0.000 2.425 74 Y HA 0.303 4.851 4.550 -0.002 0.000 0.344 74 Y C -0.081 175.919 175.900 0.167 0.000 0.969 74 Y CA -0.688 57.515 58.100 0.171 0.000 1.052 74 Y CB 2.414 41.044 38.460 0.283 0.000 1.215 74 Y HN 0.567 nan 8.280 nan 0.000 0.451 75 T N 2.459 117.151 114.554 0.229 0.000 2.814 75 T HA 0.568 4.916 4.350 -0.003 0.000 0.297 75 T C -0.543 174.291 174.700 0.224 0.000 0.956 75 T CA -0.507 61.687 62.100 0.157 0.000 1.123 75 T CB 0.214 69.115 68.868 0.055 0.000 0.902 75 T HN 0.432 nan 8.240 nan 0.000 0.528 76 L N 3.194 124.516 121.223 0.165 0.000 2.341 76 L HA 0.581 4.920 4.340 -0.003 0.000 0.278 76 L C -0.457 176.450 176.870 0.062 0.000 1.005 76 L CA -0.831 54.104 54.840 0.159 0.000 0.818 76 L CB 1.713 43.872 42.059 0.167 0.000 1.259 76 L HN 0.703 nan 8.230 nan 0.000 0.418 77 D N 3.488 123.928 120.400 0.068 0.000 2.964 77 D HA 0.317 4.955 4.640 -0.003 0.000 0.234 77 D C -1.246 175.118 176.300 0.106 0.000 1.223 77 D CA -0.463 53.571 54.000 0.056 0.000 0.889 77 D CB 3.402 44.187 40.800 -0.025 0.000 1.609 77 D HN 0.144 nan 8.370 nan 0.000 0.523 78 L N 2.745 124.053 121.223 0.140 0.000 2.257 78 L HA 0.386 4.724 4.340 -0.003 0.000 0.290 78 L C -1.053 175.983 176.870 0.276 0.000 1.044 78 L CA -0.384 54.484 54.840 0.046 0.000 0.810 78 L CB 0.785 42.704 42.059 -0.233 0.000 1.193 78 L HN 0.383 nan 8.230 nan 0.000 0.425 79 W N 6.633 127.880 121.300 -0.088 0.000 2.294 79 W HA 0.635 5.293 4.660 -0.002 0.000 0.314 79 W C -0.053 176.426 176.519 -0.067 0.000 1.044 79 W CA -1.112 56.199 57.345 -0.057 0.000 1.284 79 W CB 1.822 31.273 29.460 -0.015 0.000 1.231 79 W HN 0.770 nan 8.180 nan 0.000 0.419 80 A N 3.613 126.278 122.820 -0.258 0.000 2.346 80 A HA 0.566 4.885 4.320 -0.003 0.000 0.252 80 A C 1.085 178.410 177.584 -0.432 0.000 1.089 80 A CA 0.927 52.791 52.037 -0.289 0.000 0.797 80 A CB -0.139 18.658 19.000 -0.339 0.000 1.047 80 A HN 1.112 nan 8.150 nan 0.000 0.494 81 G N -0.645 108.045 108.800 -0.184 0.000 2.699 81 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.347 81 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.347 81 G C 1.034 175.760 174.900 -0.290 0.000 1.225 81 G CA 2.730 47.731 45.100 -0.165 0.000 0.973 81 G HN 2.001 nan 8.290 nan 0.000 0.551 82 Q N -0.350 119.223 119.800 -0.378 0.000 2.288 82 Q HA 0.477 4.815 4.340 -0.003 0.000 0.256 82 Q C 1.682 177.154 176.000 -0.880 0.000 0.835 82 Q CA 1.439 56.929 55.803 -0.522 0.000 0.958 82 Q CB -0.248 28.411 28.738 -0.131 0.000 1.125 82 Q HN 1.279 nan 8.270 nan 0.000 0.513 83 Q N 0.168 119.621 119.800 -0.578 0.000 2.535 83 Q HA 0.462 4.800 4.340 -0.003 0.000 0.228 83 Q C 0.015 175.710 176.000 -0.507 0.000 1.062 83 Q CA -0.640 54.922 55.803 -0.402 0.000 0.967 83 Q CB 0.552 29.172 28.738 -0.197 0.000 1.273 83 Q HN 0.284 nan 8.270 nan 0.000 0.554 84 L N 0.018 121.085 121.223 -0.261 0.000 2.474 84 L HA 0.147 4.485 4.340 -0.003 0.000 0.259 84 L C 1.112 177.900 176.870 -0.136 0.000 1.232 84 L CA 0.748 55.499 54.840 -0.149 0.000 0.821 84 L CB 0.335 42.380 42.059 -0.024 0.000 1.108 84 L HN 0.966 nan 8.230 nan 0.000 0.495 85 L N 0.028 121.236 121.223 -0.025 0.000 2.865 85 L HA 0.235 4.574 4.340 -0.003 0.000 0.167 85 L C 0.664 177.651 176.870 0.196 0.000 1.135 85 L CA -0.316 54.586 54.840 0.103 0.000 0.895 85 L CB -0.830 41.328 42.059 0.165 0.000 1.643 85 L HN 0.660 nan 8.230 nan 0.000 0.518 86 W N 3.502 124.759 121.300 -0.073 0.000 2.565 86 W HA 0.462 5.121 4.660 -0.002 0.000 0.325 86 W C 0.263 176.772 176.519 -0.016 0.000 1.408 86 W CA 0.202 57.503 57.345 -0.074 0.000 1.350 86 W CB 0.331 29.685 29.460 -0.176 0.000 1.426 86 W HN 0.551 nan 8.180 nan 0.000 0.538 87 K N 4.099 124.287 120.400 -0.352 0.000 2.201 87 K HA 0.668 4.986 4.320 -0.003 0.000 0.278 87 K C -0.174 175.982 176.600 -0.740 0.000 1.027 87 K CA -0.054 55.997 56.287 -0.392 0.000 0.909 87 K CB 1.423 33.772 32.500 -0.252 0.000 1.062 87 K HN 0.699 nan 8.250 nan 0.000 0.465 88 G N 0.237 108.801 108.800 -0.394 0.000 2.718 88 G HA2 0.537 4.496 3.960 -0.003 0.000 0.295 88 G HA3 0.537 4.496 3.960 -0.003 0.000 0.295 88 G C -1.032 173.863 174.900 -0.007 0.000 1.421 88 G CA -0.333 44.606 45.100 -0.268 0.000 0.902 88 G HN 0.663 nan 8.290 nan 0.000 0.501 89 S N -0.287 115.454 115.700 0.068 0.000 2.537 89 S HA 0.793 5.261 4.470 -0.003 0.000 0.301 89 S C -1.289 173.510 174.600 0.333 0.000 1.092 89 S CA -0.519 57.785 58.200 0.173 0.000 1.048 89 S CB 1.373 64.641 63.200 0.113 0.000 1.053 89 S HN 0.582 nan 8.310 nan 0.000 0.501 90 F N 0.950 121.008 119.950 0.182 0.000 2.574 90 F HA 0.614 5.140 4.527 -0.002 0.000 0.313 90 F C -0.542 175.396 175.800 0.230 0.000 1.130 90 F CA -0.642 57.488 58.000 0.217 0.000 0.936 90 F CB 0.840 39.955 39.000 0.192 0.000 1.219 90 F HN 0.535 nan 8.300 nan 0.000 0.445 91 K N 6.128 126.404 120.400 -0.207 0.000 2.527 91 K HA 0.471 4.789 4.320 -0.003 0.000 0.240 91 K C -2.852 173.369 176.600 -0.632 0.000 0.989 91 K CA -1.790 54.280 56.287 -0.361 0.000 0.985 91 K CB 0.643 33.070 32.500 -0.121 0.000 1.221 91 K HN 0.434 nan 8.250 nan 0.000 0.458 92 P HA -0.269 nan 4.420 nan 0.000 0.217 92 P C 1.781 179.015 177.300 -0.110 0.000 1.151 92 P CA 1.921 64.712 63.100 -0.514 0.000 0.849 92 P CB 0.375 31.911 31.700 -0.274 0.000 0.787 93 S N -0.908 114.758 115.700 -0.056 0.000 2.387 93 S HA -0.265 4.203 4.470 -0.003 0.000 0.230 93 S C 2.109 176.634 174.600 -0.125 0.000 1.035 93 S CA 1.940 60.124 58.200 -0.028 0.000 1.014 93 S CB -0.744 62.490 63.200 0.057 0.000 0.836 93 S HN 0.266 nan 8.310 nan 0.000 0.466 94 E N 0.415 120.477 120.200 -0.230 0.000 2.216 94 E HA -0.020 4.329 4.350 -0.003 0.000 0.192 94 E C 0.772 177.122 176.600 -0.417 0.000 0.988 94 E CA 0.926 57.104 56.400 -0.369 0.000 0.834 94 E CB -0.478 28.894 29.700 -0.547 0.000 0.772 94 E HN 0.885 nan 8.360 nan 0.000 0.479 95 H N -0.433 118.700 119.070 0.105 0.000 2.317 95 H HA 0.426 4.981 4.556 -0.003 0.000 0.231 95 H C -0.801 174.594 175.328 0.113 0.000 1.442 95 H CA -0.703 55.433 56.048 0.146 0.000 1.336 95 H CB -0.044 29.874 29.762 0.261 0.000 1.533 95 H HN 0.129 nan 8.280 nan 0.000 0.522 96 V N 2.376 122.332 119.914 0.071 0.000 2.555 96 V HA 0.042 4.160 4.120 -0.003 0.000 0.286 96 V C 0.676 176.809 176.094 0.065 0.000 1.044 96 V CA -0.138 62.161 62.300 -0.002 0.000 1.026 96 V CB 1.277 32.941 31.823 -0.265 0.000 0.981 96 V HN 0.400 nan 8.190 nan 0.000 0.480 97 K N 8.144 128.601 120.400 0.096 0.000 2.592 97 K HA 0.425 4.743 4.320 -0.003 0.000 0.212 97 K C -2.638 174.032 176.600 0.117 0.000 1.013 97 K CA -2.038 54.310 56.287 0.102 0.000 1.034 97 K CB 1.106 33.668 32.500 0.104 0.000 1.292 97 K HN 0.338 nan 8.250 nan 0.000 0.521 98 P HA -0.083 nan 4.420 nan 0.000 0.265 98 P C -0.447 176.973 177.300 0.200 0.000 1.187 98 P CA 0.039 63.266 63.100 0.211 0.000 0.766 98 P CB 0.549 32.353 31.700 0.173 0.000 0.820 99 R N 1.949 122.580 120.500 0.219 0.000 2.698 99 R HA 0.253 4.591 4.340 -0.003 0.000 0.266 99 R C 0.152 176.491 176.300 0.065 0.000 1.026 99 R CA -0.191 55.923 56.100 0.025 0.000 1.102 99 R CB 0.168 30.304 30.300 -0.275 0.000 0.978 99 R HN 0.571 nan 8.270 nan 0.000 0.436 100 A N 6.381 129.226 122.820 0.041 0.000 2.440 100 A HA 0.313 4.631 4.320 -0.003 0.000 0.251 100 A C -2.014 175.620 177.584 0.083 0.000 1.089 100 A CA -1.293 50.785 52.037 0.068 0.000 0.779 100 A CB 0.098 19.131 19.000 0.055 0.000 1.022 100 A HN 0.609 nan 8.150 nan 0.000 0.492 101 P HA 0.488 nan 4.420 nan 0.000 0.274 101 P C 0.268 177.637 177.300 0.115 0.000 1.256 101 P CA 0.160 63.352 63.100 0.154 0.000 0.795 101 P CB 1.214 33.001 31.700 0.145 0.000 1.038 102 G N -0.685 108.203 108.800 0.146 0.000 2.682 102 G HA2 0.337 4.295 3.960 -0.003 0.000 0.303 102 G HA3 0.337 4.295 3.960 -0.003 0.000 0.303 102 G C -0.869 174.120 174.900 0.148 0.000 1.341 102 G CA -0.783 44.392 45.100 0.125 0.000 0.784 102 G HN 0.479 nan 8.290 nan 0.000 0.497 103 N N -0.963 117.806 118.700 0.115 0.000 2.725 103 N HA -0.152 4.587 4.740 -0.003 0.000 0.251 103 N C -0.174 175.415 175.510 0.132 0.000 1.031 103 N CA 0.728 53.840 53.050 0.105 0.000 0.720 103 N CB -0.906 37.631 38.487 0.084 0.000 0.930 103 N HN 0.604 nan 8.380 nan 0.000 0.543 104 L N 0.703 122.016 121.223 0.150 0.000 2.290 104 L HA 0.386 4.725 4.340 -0.003 0.000 0.284 104 L C 0.870 177.819 176.870 0.131 0.000 1.078 104 L CA -0.006 54.943 54.840 0.181 0.000 0.815 104 L CB 0.766 42.930 42.059 0.174 0.000 1.162 104 L HN 0.374 nan 8.230 nan 0.000 0.435 105 T N 1.730 116.351 114.554 0.112 0.000 2.865 105 T HA 0.704 5.052 4.350 -0.003 0.000 0.294 105 T C -0.753 173.957 174.700 0.017 0.000 1.119 105 T CA -0.759 61.384 62.100 0.070 0.000 1.007 105 T CB 1.861 70.765 68.868 0.059 0.000 1.225 105 T HN 0.251 nan 8.240 nan 0.000 0.515 106 V N 2.079 121.976 119.914 -0.028 0.000 2.604 106 V HA 0.620 4.739 4.120 -0.003 0.000 0.305 106 V C -0.668 175.395 176.094 -0.051 0.000 1.043 106 V CA -0.751 61.455 62.300 -0.156 0.000 0.888 106 V CB 1.526 33.080 31.823 -0.448 0.000 0.995 106 V HN 1.112 nan 8.190 nan 0.000 0.429 107 H N 1.881 120.850 119.070 -0.167 0.000 2.806 107 H HA 0.483 5.037 4.556 -0.003 0.000 0.367 107 H C -1.168 174.090 175.328 -0.117 0.000 1.136 107 H CA -0.416 55.567 56.048 -0.108 0.000 1.178 107 H CB 2.531 32.244 29.762 -0.082 0.000 1.718 107 H HN 0.634 nan 8.280 nan 0.000 0.540 108 T N 5.191 119.391 114.554 -0.590 0.000 2.743 108 T HA 0.238 4.586 4.350 -0.003 0.000 0.293 108 T C 0.273 174.824 174.700 -0.249 0.000 0.945 108 T CA -0.726 61.177 62.100 -0.329 0.000 1.030 108 T CB 1.149 69.871 68.868 -0.244 0.000 0.912 108 T HN 0.389 nan 8.240 nan 0.000 0.483 109 Q N 1.567 121.343 119.800 -0.041 0.000 2.240 109 Q HA 0.542 4.880 4.340 -0.003 0.000 0.260 109 Q C 0.480 176.478 176.000 -0.003 0.000 1.018 109 Q CA -0.825 54.999 55.803 0.035 0.000 0.898 109 Q CB 1.869 30.643 28.738 0.060 0.000 1.301 109 Q HN 0.644 nan 8.270 nan 0.000 0.469 110 V N -1.027 118.892 119.914 0.008 0.000 3.432 110 V HA 0.082 4.201 4.120 -0.003 0.000 0.304 110 V C 0.914 177.005 176.094 -0.006 0.000 1.107 110 V CA 0.399 62.698 62.300 -0.001 0.000 1.153 110 V CB 0.675 32.499 31.823 0.002 0.000 1.072 110 V HN 1.031 nan 8.190 nan 0.000 0.485 111 S N 0.637 116.334 115.700 -0.005 0.000 3.490 111 S HA -0.216 4.252 4.470 -0.003 0.000 0.301 111 S C 0.349 174.946 174.600 -0.005 0.000 1.233 111 S CA 1.436 59.633 58.200 -0.005 0.000 0.914 111 S CB -2.419 60.778 63.200 -0.006 0.000 1.047 111 S HN 1.973 nan 8.310 nan 0.000 0.602 112 D N 0.142 120.538 120.400 -0.006 0.000 2.751 112 D HA -0.146 4.492 4.640 -0.003 0.000 0.233 112 D C 0.260 176.555 176.300 -0.009 0.000 1.149 112 D CA 1.718 55.715 54.000 -0.005 0.000 0.682 112 D CB -2.129 38.674 40.800 0.004 0.000 1.068 112 D HN 1.011 nan 8.370 nan 0.000 0.429 113 T N -2.800 111.743 114.554 -0.018 0.000 2.925 113 T HA 0.669 5.018 4.350 -0.003 0.000 0.285 113 T C -0.112 174.558 174.700 -0.048 0.000 1.021 113 T CA -1.178 60.905 62.100 -0.028 0.000 1.042 113 T CB 2.121 70.974 68.868 -0.026 0.000 1.037 113 T HN -0.011 nan 8.240 nan 0.000 0.481 114 L N 1.957 123.133 121.223 -0.078 0.000 2.322 114 L HA 0.681 5.019 4.340 -0.003 0.000 0.279 114 L C -0.551 176.246 176.870 -0.123 0.000 1.036 114 L CA -0.991 53.769 54.840 -0.133 0.000 0.807 114 L CB 1.422 43.348 42.059 -0.221 0.000 1.226 114 L HN 0.726 nan 8.230 nan 0.000 0.433 115 L N 3.898 125.058 121.223 -0.105 0.000 2.372 115 L HA 0.617 4.956 4.340 -0.003 0.000 0.274 115 L C -1.327 175.484 176.870 -0.098 0.000 0.988 115 L CA -0.213 54.582 54.840 -0.075 0.000 0.833 115 L CB 1.264 43.316 42.059 -0.012 0.000 1.236 115 L HN 0.346 nan 8.230 nan 0.000 0.410 116 L N 4.186 125.355 121.223 -0.091 0.000 2.322 116 L HA 0.834 5.173 4.340 -0.003 0.000 0.279 116 L C 0.248 177.118 176.870 -0.000 0.000 1.036 116 L CA 0.015 54.840 54.840 -0.024 0.000 0.807 116 L CB 2.059 44.148 42.059 0.050 0.000 1.226 116 L HN 0.784 nan 8.230 nan 0.000 0.433 117 T N -1.650 112.924 114.554 0.034 0.000 2.909 117 T HA 0.790 5.139 4.350 -0.003 0.000 0.299 117 T C -1.096 173.664 174.700 0.101 0.000 1.073 117 T CA -0.813 61.209 62.100 -0.129 0.000 0.999 117 T CB 1.501 70.272 68.868 -0.161 0.000 1.098 117 T HN 0.659 nan 8.240 nan 0.000 0.477 118 W N -0.422 120.812 121.300 -0.111 0.000 3.018 118 W HA 0.818 5.476 4.660 -0.003 0.000 0.352 118 W C -1.362 175.097 176.519 -0.100 0.000 1.230 118 W CA -1.146 56.136 57.345 -0.105 0.000 1.162 118 W CB 0.833 30.207 29.460 -0.144 0.000 1.483 118 W HN 0.612 nan 8.180 nan 0.000 0.584 119 S N 1.033 116.852 115.700 0.197 0.000 2.451 119 S HA 0.261 4.729 4.470 -0.003 0.000 0.301 119 S C -0.624 174.110 174.600 0.222 0.000 1.116 119 S CA -0.703 57.570 58.200 0.121 0.000 1.093 119 S CB 0.813 64.080 63.200 0.110 0.000 1.017 119 S HN 0.469 nan 8.310 nan 0.000 0.482 120 N N 3.640 122.462 118.700 0.203 0.000 2.452 120 N HA 0.137 4.876 4.740 -0.003 0.000 0.266 120 N C -1.284 174.391 175.510 0.275 0.000 1.209 120 N CA -1.389 51.844 53.050 0.305 0.000 0.929 120 N CB 0.760 39.371 38.487 0.206 0.000 1.063 120 N HN 0.278 nan 8.380 nan 0.000 0.472 121 P HA -0.084 nan 4.420 nan 0.000 0.234 121 P C -0.811 176.402 177.300 -0.145 0.000 1.167 121 P CA 1.082 64.186 63.100 0.007 0.000 0.763 121 P CB 0.055 31.693 31.700 -0.103 0.000 0.835 122 Y N 0.878 121.319 120.300 0.235 0.000 2.528 122 Y HA 0.456 5.004 4.550 -0.003 0.000 0.335 122 Y C -1.909 174.156 175.900 0.276 0.000 1.093 122 Y CA -2.950 55.295 58.100 0.242 0.000 1.134 122 Y CB 0.819 39.439 38.460 0.268 0.000 1.253 122 Y HN -0.199 nan 8.280 nan 0.000 0.478 123 P HA 0.115 nan 4.420 nan 0.000 0.277 123 P C -2.287 174.867 177.300 -0.244 0.000 1.240 123 P CA -1.820 61.304 63.100 0.040 0.000 0.798 123 P CB 1.133 32.852 31.700 0.031 0.000 0.979 124 P HA -0.197 nan 4.420 nan 0.000 0.220 124 P C 0.731 177.782 177.300 -0.416 0.000 1.144 124 P CA 1.477 63.877 63.100 -1.166 0.000 0.800 124 P CB 0.030 31.307 31.700 -0.705 0.000 0.772 125 D N -0.494 119.792 120.400 -0.189 0.000 2.149 125 D HA -0.095 4.543 4.640 -0.003 0.000 0.201 125 D C 0.956 177.272 176.300 0.027 0.000 0.972 125 D CA 0.538 54.507 54.000 -0.051 0.000 0.835 125 D CB -0.689 40.095 40.800 -0.028 0.000 0.966 125 D HN 0.270 nan 8.370 nan 0.000 0.476 126 N N -0.181 118.554 118.700 0.059 0.000 2.454 126 N HA -0.140 4.599 4.740 -0.003 0.000 0.254 126 N C 0.767 176.362 175.510 0.141 0.000 1.228 126 N CA -0.136 52.982 53.050 0.114 0.000 0.900 126 N CB 0.683 39.278 38.487 0.180 0.000 1.089 126 N HN -0.097 nan 8.380 nan 0.000 0.449 127 Y N 3.375 123.685 120.300 0.017 0.000 2.145 127 Y HA -0.114 4.435 4.550 -0.002 0.000 0.286 127 Y C 1.503 177.391 175.900 -0.020 0.000 1.145 127 Y CA 1.588 59.700 58.100 0.020 0.000 1.148 127 Y CB -0.218 38.280 38.460 0.063 0.000 0.981 127 Y HN 0.616 nan 8.280 nan 0.000 0.507 128 L N -1.084 119.990 121.223 -0.248 0.000 2.187 128 L HA -0.283 4.055 4.340 -0.003 0.000 0.213 128 L C 2.265 179.001 176.870 -0.223 0.000 1.100 128 L CA 1.655 56.254 54.840 -0.403 0.000 0.765 128 L CB -1.093 40.593 42.059 -0.620 0.000 0.904 128 L HN 0.311 nan 8.230 nan 0.000 0.437 129 Y N 1.760 121.940 120.300 -0.200 0.000 2.133 129 Y HA -0.362 4.186 4.550 -0.003 0.000 0.279 129 Y C 2.296 178.187 175.900 -0.015 0.000 1.209 129 Y CA 2.080 60.167 58.100 -0.022 0.000 1.152 129 Y CB -0.134 38.355 38.460 0.049 0.000 0.961 129 Y HN 0.301 nan 8.280 nan 0.000 0.512 130 N N -1.443 117.293 118.700 0.060 0.000 2.336 130 N HA -0.025 4.713 4.740 -0.003 0.000 0.189 130 N C -0.017 175.308 175.510 -0.307 0.000 1.113 130 N CA 0.595 53.591 53.050 -0.090 0.000 0.858 130 N CB 0.017 38.489 38.487 -0.025 0.000 0.970 130 N HN 0.538 nan 8.380 nan 0.000 0.471 131 H N -0.350 118.505 119.070 -0.357 0.000 2.581 131 H HA 0.359 4.914 4.556 -0.003 0.000 0.275 131 H C -0.173 174.899 175.328 -0.427 0.000 1.126 131 H CA -0.205 55.608 56.048 -0.392 0.000 1.097 131 H CB 0.389 29.873 29.762 -0.463 0.000 1.626 131 H HN -0.063 nan 8.280 nan 0.000 0.565 132 L N 2.245 123.263 121.223 -0.342 0.000 2.257 132 L HA 0.274 4.612 4.340 -0.003 0.000 0.290 132 L C 0.223 176.704 176.870 -0.650 0.000 1.044 132 L CA -0.602 53.952 54.840 -0.477 0.000 0.810 132 L CB 0.926 42.730 42.059 -0.425 0.000 1.193 132 L HN 0.229 nan 8.230 nan 0.000 0.425 133 T N -0.332 113.896 114.554 -0.544 0.000 2.795 133 T HA 0.539 4.888 4.350 -0.003 0.000 0.282 133 T C -0.412 174.180 174.700 -0.180 0.000 0.980 133 T CA -0.559 61.326 62.100 -0.360 0.000 1.012 133 T CB 0.885 69.659 68.868 -0.157 0.000 0.936 133 T HN 0.176 nan 8.240 nan 0.000 0.457 134 Y N 1.153 121.581 120.300 0.213 0.000 2.458 134 Y HA 0.677 5.225 4.550 -0.003 0.000 0.322 134 Y C 0.536 176.615 175.900 0.299 0.000 1.259 134 Y CA -1.318 56.941 58.100 0.264 0.000 1.302 134 Y CB 1.321 39.894 38.460 0.188 0.000 1.314 134 Y HN 1.013 nan 8.280 nan 0.000 0.509 135 A N 0.786 123.820 122.820 0.357 0.000 2.353 135 A HA 0.670 4.988 4.320 -0.003 0.000 0.299 135 A C -1.599 176.038 177.584 0.088 0.000 1.089 135 A CA -0.660 51.481 52.037 0.174 0.000 0.736 135 A CB 0.448 19.389 19.000 -0.099 0.000 1.195 135 A HN 0.480 nan 8.150 nan 0.000 0.447 136 V N 2.449 122.449 119.914 0.143 0.000 2.465 136 V HA 0.333 4.452 4.120 -0.003 0.000 0.279 136 V C 0.029 176.299 176.094 0.292 0.000 1.045 136 V CA -0.532 61.848 62.300 0.134 0.000 0.938 136 V CB 1.319 33.212 31.823 0.117 0.000 0.986 136 V HN 0.863 nan 8.190 nan 0.000 0.467 137 N N 4.063 122.938 118.700 0.292 0.000 2.518 137 N HA 0.545 5.283 4.740 -0.003 0.000 0.254 137 N C -1.082 174.654 175.510 0.376 0.000 0.979 137 N CA -0.288 52.929 53.050 0.277 0.000 0.930 137 N CB 0.907 39.397 38.487 0.005 0.000 1.152 137 N HN 0.629 nan 8.380 nan 0.000 0.505 138 I N 3.217 124.042 120.570 0.425 0.000 2.362 138 I HA 0.501 4.669 4.170 -0.003 0.000 0.289 138 I C -0.866 175.542 176.117 0.484 0.000 0.994 138 I CA -0.914 60.638 61.300 0.421 0.000 1.158 138 I CB 0.774 38.996 38.000 0.369 0.000 1.315 138 I HN 0.567 nan 8.210 nan 0.000 0.451 139 W N 5.249 126.667 121.300 0.197 0.000 3.107 139 W HA 0.666 5.324 4.660 -0.003 0.000 0.331 139 W C -1.211 175.444 176.519 0.227 0.000 1.204 139 W CA -1.090 56.386 57.345 0.219 0.000 1.184 139 W CB 1.039 30.564 29.460 0.108 0.000 1.421 139 W HN 0.364 nan 8.180 nan 0.000 0.544 140 S N 1.389 117.184 115.700 0.158 0.000 2.537 140 S HA 0.125 4.594 4.470 -0.003 0.000 0.275 140 S C 1.021 175.522 174.600 -0.164 0.000 1.272 140 S CA 0.233 58.285 58.200 -0.247 0.000 1.050 140 S CB 0.945 63.995 63.200 -0.251 0.000 0.961 140 S HN 0.700 nan 8.310 nan 0.000 0.496 141 E N 4.562 124.563 120.200 -0.332 0.000 2.072 141 E HA -0.178 4.171 4.350 -0.003 0.000 0.190 141 E C 1.408 177.969 176.600 -0.064 0.000 0.982 141 E CA 0.792 57.119 56.400 -0.121 0.000 0.803 141 E CB -0.493 29.095 29.700 -0.186 0.000 0.755 141 E HN 0.726 nan 8.360 nan 0.000 0.453 142 N N 1.212 119.826 118.700 -0.143 0.000 2.011 142 N HA -0.158 4.581 4.740 -0.003 0.000 0.199 142 N C 0.240 175.724 175.510 -0.043 0.000 1.047 142 N CA 1.639 54.627 53.050 -0.104 0.000 0.863 142 N CB -0.227 38.172 38.487 -0.147 0.000 1.056 142 N HN 0.139 nan 8.380 nan 0.000 0.427 143 D N -0.093 120.291 120.400 -0.026 0.000 2.464 143 D HA 0.250 4.889 4.640 -0.003 0.000 0.243 143 D C -2.022 174.340 176.300 0.102 0.000 1.104 143 D CA -2.317 51.700 54.000 0.029 0.000 0.883 143 D CB 1.498 42.313 40.800 0.024 0.000 1.050 143 D HN -0.073 nan 8.370 nan 0.000 0.524 144 P HA -0.083 nan 4.420 nan 0.000 0.223 144 P C 0.934 178.335 177.300 0.168 0.000 1.144 144 P CA 0.699 63.917 63.100 0.195 0.000 0.783 144 P CB 0.341 32.084 31.700 0.073 0.000 0.771 145 A N -0.074 122.830 122.820 0.140 0.000 1.969 145 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 145 A C 1.357 179.110 177.584 0.282 0.000 1.169 145 A CA 1.088 53.232 52.037 0.178 0.000 0.635 145 A CB -1.237 17.826 19.000 0.106 0.000 0.810 145 A HN 0.138 nan 8.150 nan 0.000 0.445 146 D N 0.116 120.651 120.400 0.224 0.000 2.508 146 D HA 0.358 4.996 4.640 -0.003 0.000 0.224 146 D C -0.083 176.411 176.300 0.323 0.000 1.171 146 D CA -0.271 53.853 54.000 0.207 0.000 1.006 146 D CB -0.618 40.274 40.800 0.152 0.000 1.073 146 D HN 0.323 nan 8.370 nan 0.000 0.513 147 F N 0.937 120.972 119.950 0.141 0.000 2.671 147 F HA 0.846 5.372 4.527 -0.003 0.000 0.373 147 F C -0.620 175.244 175.800 0.107 0.000 1.122 147 F CA -1.509 56.595 58.000 0.173 0.000 1.082 147 F CB 1.147 40.218 39.000 0.118 0.000 1.399 147 F HN -0.023 nan 8.300 nan 0.000 0.509 148 R N 1.148 121.691 120.500 0.071 0.000 2.644 148 R HA 0.626 4.964 4.340 -0.003 0.000 0.257 148 R C -2.378 173.975 176.300 0.089 0.000 1.082 148 R CA -0.511 55.503 56.100 -0.144 0.000 0.927 148 R CB 1.736 32.009 30.300 -0.044 0.000 1.258 148 R HN 0.996 nan 8.270 nan 0.000 0.459 149 I N 3.709 124.216 120.570 -0.104 0.000 2.534 149 I HA 0.490 4.659 4.170 -0.003 0.000 0.288 149 I C -1.567 174.451 176.117 -0.165 0.000 1.077 149 I CA -0.607 60.714 61.300 0.035 0.000 1.051 149 I CB 1.086 39.188 38.000 0.171 0.000 1.234 149 I HN 0.670 nan 8.210 nan 0.000 0.425 150 Y N 4.829 125.209 120.300 0.134 0.000 2.496 150 Y HA 0.627 5.176 4.550 -0.003 0.000 0.331 150 Y C -0.247 175.748 175.900 0.157 0.000 1.140 150 Y CA -0.574 57.609 58.100 0.138 0.000 1.166 150 Y CB 1.395 39.944 38.460 0.148 0.000 1.249 150 Y HN 0.451 nan 8.280 nan 0.000 0.479 151 Q N 1.254 121.253 119.800 0.333 0.000 2.327 151 Q HA 0.551 4.890 4.340 -0.003 0.000 0.270 151 Q C -1.899 174.260 176.000 0.265 0.000 1.022 151 Q CA -0.550 55.423 55.803 0.283 0.000 0.773 151 Q CB 1.562 30.442 28.738 0.237 0.000 1.251 151 Q HN 0.535 nan 8.270 nan 0.000 0.457 152 V N 4.249 124.303 119.914 0.232 0.000 2.347 152 V HA 0.371 4.490 4.120 -0.003 0.000 0.280 152 V C 0.310 176.376 176.094 -0.047 0.000 1.021 152 V CA -0.177 62.137 62.300 0.024 0.000 0.847 152 V CB 1.445 33.336 31.823 0.113 0.000 0.990 152 V HN 0.961 nan 8.190 nan 0.000 0.444 153 T N 2.853 117.343 114.554 -0.107 0.000 3.010 153 T HA 0.199 4.547 4.350 -0.003 0.000 0.257 153 T C 0.439 175.126 174.700 -0.022 0.000 1.020 153 T CA 0.102 62.184 62.100 -0.030 0.000 0.938 153 T CB -0.089 68.820 68.868 0.069 0.000 1.049 153 T HN 0.646 nan 8.240 nan 0.000 0.522 154 Y N 0.022 120.368 120.300 0.078 0.000 2.314 154 Y HA 0.595 5.144 4.550 -0.003 0.000 0.359 154 Y C 1.317 177.234 175.900 0.028 0.000 1.360 154 Y CA -1.309 56.811 58.100 0.034 0.000 1.697 154 Y CB -0.221 38.260 38.460 0.036 0.000 1.630 154 Y HN -0.282 nan 8.280 nan 0.000 0.583 155 L N -0.375 120.971 121.223 0.206 0.000 2.253 155 L HA 0.145 4.483 4.340 -0.003 0.000 0.205 155 L C 0.853 177.781 176.870 0.097 0.000 1.078 155 L CA 0.737 55.620 54.840 0.073 0.000 0.805 155 L CB -0.616 41.460 42.059 0.028 0.000 0.963 155 L HN 0.768 nan 8.230 nan 0.000 0.459 156 E N 3.118 123.424 120.200 0.176 0.000 2.265 156 E HA 0.045 4.393 4.350 -0.003 0.000 0.272 156 E C -1.991 174.566 176.600 -0.071 0.000 1.067 156 E CA -1.782 54.651 56.400 0.055 0.000 0.900 156 E CB 0.774 30.502 29.700 0.046 0.000 1.017 156 E HN 0.042 nan 8.360 nan 0.000 0.431 157 P HA 0.005 nan 4.420 nan 0.000 0.238 157 P C -0.955 175.382 177.300 -1.606 0.000 1.729 157 P CA 0.210 62.657 63.100 -1.088 0.000 1.055 157 P CB 0.037 31.101 31.700 -1.060 0.000 1.980 158 S N 2.452 117.538 115.700 -1.024 0.000 2.579 158 S HA 0.740 5.208 4.470 -0.003 0.000 0.272 158 S C -1.947 172.570 174.600 -0.139 0.000 1.141 158 S CA -0.714 57.102 58.200 -0.640 0.000 0.843 158 S CB 1.461 64.484 63.200 -0.294 0.000 1.122 158 S HN 0.156 nan 8.310 nan 0.000 0.468 159 L N 3.509 124.728 121.223 -0.008 0.000 2.543 159 L HA 0.693 5.031 4.340 -0.003 0.000 0.265 159 L C -1.229 175.633 176.870 -0.013 0.000 0.945 159 L CA -0.300 54.611 54.840 0.118 0.000 0.869 159 L CB 1.829 44.022 42.059 0.223 0.000 1.294 159 L HN 0.862 nan 8.230 nan 0.000 0.405 160 R N 5.677 126.155 120.500 -0.035 0.000 2.393 160 R HA 0.822 5.160 4.340 -0.003 0.000 0.315 160 R C -0.807 175.437 176.300 -0.092 0.000 0.952 160 R CA -0.781 55.275 56.100 -0.074 0.000 0.842 160 R CB 1.381 31.645 30.300 -0.060 0.000 1.163 160 R HN 0.749 nan 8.270 nan 0.000 0.450 161 I N -1.284 119.212 120.570 -0.124 0.000 2.957 161 I HA 0.800 4.968 4.170 -0.003 0.000 0.310 161 I C -0.501 175.581 176.117 -0.058 0.000 1.063 161 I CA -1.475 59.761 61.300 -0.107 0.000 1.033 161 I CB 2.290 40.176 38.000 -0.191 0.000 1.230 161 I HN 0.679 nan 8.210 nan 0.000 0.447 162 A N 2.601 125.410 122.820 -0.018 0.000 2.320 162 A HA 0.668 4.987 4.320 -0.003 0.000 0.287 162 A C 1.093 178.681 177.584 0.007 0.000 1.181 162 A CA -0.006 52.029 52.037 -0.003 0.000 0.831 162 A CB 0.810 19.818 19.000 0.013 0.000 1.102 162 A HN 1.133 nan 8.150 nan 0.000 0.513 163 A N 2.201 125.027 122.820 0.009 0.000 2.070 163 A HA -0.062 4.256 4.320 -0.003 0.000 0.220 163 A C 2.208 179.820 177.584 0.047 0.000 1.159 163 A CA 1.935 53.993 52.037 0.035 0.000 0.656 163 A CB -0.857 18.169 19.000 0.043 0.000 0.800 163 A HN 1.689 nan 8.150 nan 0.000 0.453 164 S N -0.801 114.921 115.700 0.036 0.000 2.528 164 S HA -0.111 4.358 4.470 -0.003 0.000 0.244 164 S C 1.268 175.893 174.600 0.043 0.000 0.982 164 S CA 1.628 59.850 58.200 0.038 0.000 0.953 164 S CB -0.901 62.316 63.200 0.029 0.000 0.754 164 S HN 0.521 nan 8.310 nan 0.000 0.529 165 T N 1.582 116.161 114.554 0.042 0.000 3.081 165 T HA 0.385 4.734 4.350 -0.003 0.000 0.250 165 T C 0.572 175.290 174.700 0.031 0.000 1.100 165 T CA -0.044 62.080 62.100 0.041 0.000 1.038 165 T CB -0.104 68.798 68.868 0.056 0.000 0.962 165 T HN 0.326 nan 8.240 nan 0.000 0.516 166 L N 0.449 121.703 121.223 0.051 0.000 2.416 166 L HA 0.534 4.873 4.340 -0.003 0.000 0.263 166 L C 2.021 179.001 176.870 0.184 0.000 1.065 166 L CA -0.849 54.061 54.840 0.117 0.000 0.798 166 L CB 0.406 42.569 42.059 0.174 0.000 1.267 166 L HN -0.065 nan 8.230 nan 0.000 0.467 167 K N -0.777 119.790 120.400 0.279 0.000 2.365 167 K HA -0.020 4.298 4.320 -0.003 0.000 0.199 167 K C 1.107 177.767 176.600 0.100 0.000 1.045 167 K CA 1.118 57.493 56.287 0.147 0.000 0.962 167 K CB -0.496 32.057 32.500 0.089 0.000 0.759 167 K HN 0.712 nan 8.250 nan 0.000 0.469 168 S N -2.797 112.979 115.700 0.127 0.000 3.084 168 S HA -0.161 4.307 4.470 -0.003 0.000 0.277 168 S C 1.252 175.884 174.600 0.053 0.000 1.295 168 S CA 1.179 59.432 58.200 0.087 0.000 1.170 168 S CB -1.636 61.601 63.200 0.062 0.000 1.412 168 S HN 1.221 nan 8.310 nan 0.000 0.669 169 G N 0.267 109.088 108.800 0.034 0.000 2.522 169 G HA2 0.516 4.474 3.960 -0.003 0.000 0.177 169 G HA3 0.516 4.474 3.960 -0.003 0.000 0.177 169 G C 0.302 175.153 174.900 -0.081 0.000 1.298 169 G CA 0.021 45.110 45.100 -0.019 0.000 0.670 169 G HN 0.724 nan 8.290 nan 0.000 0.664 170 I N 0.608 121.086 120.570 -0.154 0.000 3.211 170 I HA 0.620 4.789 4.170 -0.003 0.000 0.297 170 I C -0.176 175.669 176.117 -0.454 0.000 1.095 170 I CA -0.426 60.688 61.300 -0.310 0.000 1.239 170 I CB 1.168 38.921 38.000 -0.412 0.000 1.455 170 I HN 0.017 nan 8.210 nan 0.000 0.630 171 S N 1.250 116.633 115.700 -0.529 0.000 2.578 171 S HA 0.569 5.037 4.470 -0.003 0.000 0.283 171 S C -1.004 173.055 174.600 -0.902 0.000 1.195 171 S CA -0.259 57.582 58.200 -0.598 0.000 1.050 171 S CB 0.909 63.865 63.200 -0.408 0.000 1.012 171 S HN 0.443 nan 8.310 nan 0.000 0.511 172 Y N 0.311 120.045 120.300 -0.944 0.000 2.446 172 Y HA 0.651 5.199 4.550 -0.003 0.000 0.345 172 Y C 0.671 175.857 175.900 -1.190 0.000 0.984 172 Y CA -0.781 56.667 58.100 -1.087 0.000 1.058 172 Y CB 1.143 38.876 38.460 -1.212 0.000 1.220 172 Y HN 0.694 nan 8.280 nan 0.000 0.455 173 R N 1.034 120.971 120.500 -0.938 0.000 2.664 173 R HA 0.961 5.299 4.340 -0.003 0.000 0.286 173 R C -1.319 174.589 176.300 -0.653 0.000 0.967 173 R CA -0.489 55.061 56.100 -0.916 0.000 0.933 173 R CB 1.135 30.636 30.300 -1.333 0.000 1.146 173 R HN 1.092 nan 8.270 nan 0.000 0.468 174 A N 2.163 124.947 122.820 -0.060 0.000 2.459 174 A HA 0.764 5.082 4.320 -0.003 0.000 0.296 174 A C -0.613 177.129 177.584 0.263 0.000 1.039 174 A CA -0.803 51.391 52.037 0.260 0.000 0.698 174 A CB 1.136 20.404 19.000 0.446 0.000 1.261 174 A HN 1.021 nan 8.150 nan 0.000 0.405 175 R N 0.521 121.190 120.500 0.283 0.000 2.725 175 R HA 0.835 5.173 4.340 -0.003 0.000 0.277 175 R C -0.757 175.738 176.300 0.325 0.000 0.987 175 R CA -0.835 55.421 56.100 0.260 0.000 0.901 175 R CB 1.796 32.248 30.300 0.253 0.000 1.207 175 R HN 0.914 nan 8.270 nan 0.000 0.463 176 V N -0.882 119.150 119.914 0.196 0.000 2.919 176 V HA 0.816 4.934 4.120 -0.003 0.000 0.316 176 V C -0.383 175.716 176.094 0.008 0.000 1.077 176 V CA -1.086 61.206 62.300 -0.014 0.000 0.977 176 V CB 1.722 33.129 31.823 -0.693 0.000 1.039 176 V HN 1.047 nan 8.190 nan 0.000 0.441 177 R N 2.323 122.739 120.500 -0.139 0.000 2.781 177 R HA 0.984 5.322 4.340 -0.003 0.000 0.269 177 R C -0.922 175.540 176.300 0.270 0.000 1.025 177 R CA -0.511 55.513 56.100 -0.128 0.000 0.914 177 R CB 1.958 31.847 30.300 -0.684 0.000 1.236 177 R HN 1.335 nan 8.270 nan 0.000 0.465 178 A N 0.797 123.858 122.820 0.402 0.000 2.527 178 A HA 0.860 5.178 4.320 -0.003 0.000 0.293 178 A C -1.867 175.898 177.584 0.302 0.000 1.117 178 A CA -0.643 51.648 52.037 0.424 0.000 0.723 178 A CB 1.750 20.926 19.000 0.294 0.000 1.313 178 A HN 0.821 nan 8.150 nan 0.000 0.411 179 W N -0.596 120.510 121.300 -0.323 0.000 3.275 179 W HA 0.687 5.346 4.660 -0.003 0.000 0.306 179 W C -1.402 174.895 176.519 -0.370 0.000 1.259 179 W CA -0.913 56.151 57.345 -0.469 0.000 1.194 179 W CB 1.024 29.889 29.460 -0.992 0.000 1.375 179 W HN 1.346 nan 8.180 nan 0.000 0.564 180 A N 1.951 124.442 122.820 -0.548 0.000 2.253 180 A HA 0.526 4.845 4.320 -0.003 0.000 0.316 180 A C 0.936 177.935 177.584 -0.975 0.000 1.327 180 A CA 0.391 52.035 52.037 -0.655 0.000 0.917 180 A CB 0.959 19.787 19.000 -0.287 0.000 1.162 180 A HN 1.289 nan 8.150 nan 0.000 0.535 181 Q N 1.347 120.343 119.800 -1.340 0.000 2.291 181 Q HA -0.148 4.190 4.340 -0.003 0.000 0.205 181 Q C 2.096 177.761 176.000 -0.558 0.000 0.970 181 Q CA 2.366 57.427 55.803 -1.237 0.000 0.876 181 Q CB -1.669 26.520 28.738 -0.915 0.000 0.935 181 Q HN 1.500 nan 8.270 nan 0.000 0.455 182 C N -1.314 117.731 119.300 -0.425 0.000 2.448 182 C HA 0.310 4.768 4.460 -0.003 0.000 0.280 182 C C 2.064 176.757 174.990 -0.495 0.000 1.398 182 C CA 1.050 59.854 59.018 -0.357 0.000 1.774 182 C CB -0.554 27.024 27.740 -0.271 0.000 1.888 182 C HN 0.710 nan 8.230 nan 0.000 0.519 183 Y N -0.474 119.658 120.300 -0.279 0.000 2.500 183 Y HA 0.249 4.797 4.550 -0.003 0.000 0.246 183 Y C 1.097 176.899 175.900 -0.163 0.000 1.146 183 Y CA -0.007 57.951 58.100 -0.236 0.000 1.230 183 Y CB -0.138 38.128 38.460 -0.324 0.000 1.214 183 Y HN 0.412 nan 8.280 nan 0.000 0.526 184 N N 2.278 120.949 118.700 -0.048 0.000 2.642 184 N HA -0.170 4.568 4.740 -0.003 0.000 0.269 184 N C -0.416 175.193 175.510 0.164 0.000 1.073 184 N CA 1.300 54.410 53.050 0.099 0.000 0.748 184 N CB -0.333 38.203 38.487 0.083 0.000 0.894 184 N HN 0.465 nan 8.380 nan 0.000 0.548 185 T N -1.511 113.170 114.554 0.212 0.000 2.943 185 T HA 0.588 4.937 4.350 -0.003 0.000 0.284 185 T C 0.943 175.746 174.700 0.172 0.000 1.015 185 T CA -0.092 62.103 62.100 0.158 0.000 1.042 185 T CB 1.575 70.485 68.868 0.069 0.000 1.055 185 T HN 0.326 nan 8.240 nan 0.000 0.500 186 T N -0.128 114.478 114.554 0.086 0.000 2.856 186 T HA 0.247 4.595 4.350 -0.003 0.000 0.306 186 T C 0.048 174.759 174.700 0.018 0.000 1.062 186 T CA -0.869 61.250 62.100 0.032 0.000 1.083 186 T CB -0.083 68.829 68.868 0.073 0.000 0.984 186 T HN 0.721 nan 8.240 nan 0.000 0.542 187 W N 1.570 122.833 121.300 -0.060 0.000 2.123 187 W HA 0.333 4.991 4.660 -0.002 0.000 0.351 187 W C 1.556 178.024 176.519 -0.085 0.000 1.292 187 W CA -0.111 57.171 57.345 -0.105 0.000 1.263 187 W CB 0.390 29.677 29.460 -0.289 0.000 1.165 187 W HN 1.025 nan 8.180 nan 0.000 0.590 188 S N 0.678 116.514 115.700 0.226 0.000 2.640 188 S HA 0.230 4.698 4.470 -0.003 0.000 0.262 188 S C -0.111 174.464 174.600 -0.041 0.000 1.232 188 S CA -0.699 57.558 58.200 0.095 0.000 0.988 188 S CB 0.961 64.232 63.200 0.120 0.000 1.034 188 S HN 0.436 nan 8.310 nan 0.000 0.569 189 E N -0.272 119.913 120.200 -0.025 0.000 2.343 189 E HA 0.294 4.643 4.350 -0.003 0.000 0.269 189 E C -1.186 175.377 176.600 -0.061 0.000 1.047 189 E CA -0.422 55.953 56.400 -0.042 0.000 0.874 189 E CB 0.290 30.015 29.700 0.041 0.000 1.033 189 E HN 0.585 nan 8.360 nan 0.000 0.409 190 W N 3.003 124.313 121.300 0.017 0.000 2.223 190 W HA 0.058 4.717 4.660 -0.002 0.000 0.334 190 W C 0.839 177.371 176.519 0.021 0.000 1.334 190 W CA -0.354 56.991 57.345 -0.000 0.000 1.246 190 W CB 0.328 29.773 29.460 -0.026 0.000 1.184 190 W HN 0.440 nan 8.180 nan 0.000 0.563 191 S N 3.794 119.657 115.700 0.273 0.000 2.589 191 S HA 0.212 4.680 4.470 -0.003 0.000 0.265 191 S C -2.068 172.643 174.600 0.186 0.000 1.342 191 S CA -1.447 56.859 58.200 0.176 0.000 1.005 191 S CB 0.304 63.576 63.200 0.119 0.000 0.909 191 S HN 0.303 nan 8.310 nan 0.000 0.555 192 P HA 0.065 nan 4.420 nan 0.000 0.254 192 P C 0.248 177.629 177.300 0.134 0.000 1.186 192 P CA 0.006 63.181 63.100 0.124 0.000 0.868 192 P CB -0.530 31.229 31.700 0.098 0.000 0.856 193 S N 2.858 118.649 115.700 0.151 0.000 2.561 193 S HA 0.111 4.579 4.470 -0.003 0.000 0.294 193 S C 0.381 175.050 174.600 0.115 0.000 1.294 193 S CA -0.121 58.175 58.200 0.159 0.000 1.055 193 S CB -0.475 62.850 63.200 0.208 0.000 0.819 193 S HN 0.470 nan 8.310 nan 0.000 0.503 194 T N 1.278 115.910 114.554 0.130 0.000 2.942 194 T HA 0.856 5.205 4.350 -0.003 0.000 0.289 194 T C -0.012 174.765 174.700 0.129 0.000 1.044 194 T CA -0.725 61.465 62.100 0.149 0.000 1.023 194 T CB 1.604 70.600 68.868 0.212 0.000 1.123 194 T HN 1.063 nan 8.240 nan 0.000 0.512 195 K N 0.094 120.572 120.400 0.130 0.000 2.469 195 K HA 0.756 5.074 4.320 -0.003 0.000 0.254 195 K C -1.651 175.057 176.600 0.179 0.000 0.939 195 K CA -1.164 55.119 56.287 -0.007 0.000 0.812 195 K CB 1.658 34.063 32.500 -0.159 0.000 1.301 195 K HN 0.963 nan 8.250 nan 0.000 0.433 196 W N 0.000 121.286 121.300 -0.023 0.000 2.388 196 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 196 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 196 W CB 0.000 29.466 29.460 0.010 0.000 1.126 196 W HN 0.000 nan 8.180 nan 0.000 0.535