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 1j3z_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 3.402 124.642 121.223 0.027 0.000 2.313 2 L HA 0.484 4.824 4.340 0.000 0.000 0.282 2 L C 0.941 177.827 176.870 0.026 0.000 1.092 2 L CA 0.088 54.952 54.840 0.041 0.000 0.831 2 L CB 1.428 43.531 42.059 0.073 0.000 1.159 2 L HN 0.911 nan 8.230 nan 0.000 0.442 3 S N 3.177 118.889 115.700 0.019 0.000 2.600 3 S HA 0.285 4.755 4.470 0.000 0.000 0.265 3 S C -1.786 172.820 174.600 0.010 0.000 1.325 3 S CA -1.110 57.097 58.200 0.011 0.000 1.002 3 S CB 1.014 64.217 63.200 0.006 0.000 0.921 3 S HN 0.390 nan 8.310 nan 0.000 0.554 4 P HA -0.098 nan 4.420 nan 0.000 0.216 4 P C 1.590 178.890 177.300 -0.000 0.000 1.153 4 P CA 2.078 65.180 63.100 0.002 0.000 0.858 4 P CB -0.282 31.419 31.700 0.001 0.000 0.789 5 A N -0.282 122.538 122.820 -0.001 0.000 1.902 5 A HA -0.221 4.099 4.320 0.000 0.000 0.217 5 A C 2.030 179.612 177.584 -0.003 0.000 1.181 5 A CA 1.996 54.032 52.037 -0.003 0.000 0.623 5 A CB -1.375 17.622 19.000 -0.004 0.000 0.818 5 A HN 0.101 nan 8.150 nan 0.000 0.443 6 D N -0.076 120.326 120.400 0.003 0.000 2.117 6 D HA -0.136 4.504 4.640 0.000 0.000 0.197 6 D C 1.930 178.226 176.300 -0.007 0.000 0.987 6 D CA 1.464 55.469 54.000 0.008 0.000 0.829 6 D CB -0.256 40.562 40.800 0.030 0.000 0.961 6 D HN 0.507 nan 8.370 nan 0.000 0.460 7 K N 0.089 120.485 120.400 -0.006 0.000 2.057 7 K HA -0.068 4.252 4.320 0.000 0.000 0.207 7 K C 2.229 178.806 176.600 -0.039 0.000 1.049 7 K CA 1.202 57.474 56.287 -0.026 0.000 0.931 7 K CB -0.214 32.281 32.500 -0.008 0.000 0.714 7 K HN 0.034 nan 8.250 nan 0.000 0.440 8 T N 1.275 115.816 114.554 -0.021 0.000 2.684 8 T HA -0.147 4.203 4.350 0.000 0.000 0.267 8 T C 1.523 176.213 174.700 -0.017 0.000 1.036 8 T CA 1.695 63.785 62.100 -0.017 0.000 1.148 8 T CB -0.406 68.457 68.868 -0.009 0.000 0.863 8 T HN 0.345 nan 8.240 nan 0.000 0.436 9 N N 0.334 119.024 118.700 -0.016 0.000 2.084 9 N HA -0.086 4.654 4.740 0.000 0.000 0.190 9 N C 1.887 177.389 175.510 -0.014 0.000 1.030 9 N CA 0.966 54.011 53.050 -0.008 0.000 0.849 9 N CB -0.228 38.255 38.487 -0.007 0.000 1.012 9 N HN 0.118 nan 8.380 nan 0.000 0.423 10 V N 1.588 121.462 119.914 -0.067 0.000 2.295 10 V HA -0.228 3.892 4.120 0.000 0.000 0.246 10 V C 2.037 178.072 176.094 -0.099 0.000 1.049 10 V CA 1.643 63.847 62.300 -0.160 0.000 1.024 10 V CB -0.395 31.169 31.823 -0.431 0.000 0.648 10 V HN 0.267 nan 8.190 nan 0.000 0.447 11 K N 0.180 120.531 120.400 -0.082 0.000 2.057 11 K HA -0.123 4.197 4.320 0.000 0.000 0.207 11 K C 2.314 178.936 176.600 0.037 0.000 1.049 11 K CA 1.465 57.741 56.287 -0.018 0.000 0.931 11 K CB -0.438 32.045 32.500 -0.029 0.000 0.714 11 K HN 0.476 nan 8.250 nan 0.000 0.440 12 A N 1.492 124.327 122.820 0.026 0.000 1.877 12 A HA -0.139 4.181 4.320 0.000 0.000 0.216 12 A C 2.375 179.999 177.584 0.066 0.000 1.186 12 A CA 1.965 54.024 52.037 0.038 0.000 0.620 12 A CB -0.777 18.239 19.000 0.027 0.000 0.822 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 A N -1.765 121.112 122.820 0.095 0.000 1.873 13 A HA -0.158 4.162 4.320 0.000 0.000 0.215 13 A C 2.165 179.853 177.584 0.173 0.000 1.186 13 A CA 1.281 53.404 52.037 0.143 0.000 0.616 13 A CB -0.905 18.206 19.000 0.184 0.000 0.823 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.791 122.085 121.300 -0.011 0.000 2.425 14 W HA -0.101 4.559 4.660 -0.000 0.000 0.277 14 W C 2.048 178.561 176.519 -0.009 0.000 1.231 14 W CA 1.251 58.591 57.345 -0.009 0.000 1.248 14 W CB -0.240 29.178 29.460 -0.069 0.000 1.117 14 W HN 0.408 nan 8.180 nan 0.000 0.568 15 G N 0.746 109.595 108.800 0.081 0.000 2.422 15 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 15 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 15 G C 1.454 176.321 174.900 -0.056 0.000 1.146 15 G CA 1.199 46.300 45.100 0.001 0.000 0.769 15 G HN 0.166 nan 8.290 nan 0.000 0.547 16 K N 0.033 120.418 120.400 -0.026 0.000 2.097 16 K HA 0.029 4.349 4.320 0.000 0.000 0.205 16 K C 2.552 179.118 176.600 -0.057 0.000 1.050 16 K CA 0.762 57.040 56.287 -0.015 0.000 0.938 16 K CB -0.360 32.161 32.500 0.036 0.000 0.718 16 K HN 0.148 nan 8.250 nan 0.000 0.442 17 V N 0.204 120.020 119.914 -0.163 0.000 2.287 17 V HA -0.203 3.917 4.120 0.000 0.000 0.248 17 V C 1.767 177.618 176.094 -0.405 0.000 1.053 17 V CA 1.777 63.876 62.300 -0.335 0.000 1.027 17 V CB -1.376 29.997 31.823 -0.750 0.000 0.646 17 V HN 0.733 nan 8.190 nan 0.000 0.447 18 G N 0.144 108.705 108.800 -0.398 0.000 2.651 18 G HA2 -0.374 3.586 3.960 0.000 0.000 0.315 18 G HA3 -0.374 3.586 3.960 0.000 0.000 0.315 18 G C 1.094 175.752 174.900 -0.403 0.000 1.258 18 G CA 0.839 45.750 45.100 -0.315 0.000 1.002 18 G HN 1.260 nan 8.290 nan 0.000 0.551 19 A N -0.717 121.822 122.820 -0.468 0.000 2.239 19 A HA 0.201 4.521 4.320 0.000 0.000 0.209 19 A C 1.649 178.843 177.584 -0.650 0.000 1.171 19 A CA 1.843 53.577 52.037 -0.507 0.000 0.768 19 A CB -0.463 18.258 19.000 -0.465 0.000 0.790 19 A HN 0.713 nan 8.150 nan 0.000 0.478 20 H N -1.053 117.727 119.070 -0.484 0.000 2.551 20 H HA 0.316 4.872 4.556 0.000 0.000 0.271 20 H C 2.198 176.972 175.328 -0.923 0.000 0.984 20 H CA 0.548 56.163 56.048 -0.722 0.000 1.164 20 H CB -0.230 28.938 29.762 -0.991 0.000 1.437 20 H HN 0.527 nan 8.280 nan 0.000 0.550 21 A N 1.291 123.732 122.820 -0.631 0.000 1.903 21 A HA -0.190 4.130 4.320 0.000 0.000 0.219 21 A C 2.780 180.249 177.584 -0.192 0.000 1.191 21 A CA 1.921 53.662 52.037 -0.493 0.000 0.638 21 A CB -1.226 17.569 19.000 -0.341 0.000 0.823 21 A HN 0.464 nan 8.150 nan 0.000 0.451 22 G N -0.787 107.933 108.800 -0.134 0.000 2.440 22 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 22 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 22 G C 1.496 176.393 174.900 -0.006 0.000 1.154 22 G CA 1.162 46.242 45.100 -0.033 0.000 0.767 22 G HN 0.713 nan 8.290 nan 0.000 0.552 23 E N -0.620 119.548 120.200 -0.054 0.000 2.077 23 E HA -0.176 4.174 4.350 0.000 0.000 0.193 23 E C 2.134 178.832 176.600 0.165 0.000 0.989 23 E CA 0.882 57.303 56.400 0.035 0.000 0.800 23 E CB -0.203 29.510 29.700 0.021 0.000 0.746 23 E HN 0.488 nan 8.360 nan 0.000 0.452 24 Y N 0.143 120.377 120.300 -0.109 0.000 2.242 24 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 24 Y C 2.531 178.434 175.900 0.005 0.000 1.137 24 Y CA 0.942 58.976 58.100 -0.110 0.000 1.181 24 Y CB -1.279 37.070 38.460 -0.186 0.000 0.989 24 Y HN 0.166 nan 8.280 nan 0.000 0.527 25 G N -0.158 108.766 108.800 0.207 0.000 2.421 25 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 25 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 25 G C 1.977 176.948 174.900 0.119 0.000 1.171 25 G CA 1.309 46.512 45.100 0.172 0.000 0.775 25 G HN 0.447 nan 8.290 nan 0.000 0.543 26 A N 0.638 123.524 122.820 0.109 0.000 1.902 26 A HA -0.023 4.297 4.320 0.000 0.000 0.217 26 A C 2.159 179.790 177.584 0.078 0.000 1.181 26 A CA 2.017 54.111 52.037 0.096 0.000 0.623 26 A CB -0.476 18.573 19.000 0.080 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 E N -0.092 120.161 120.200 0.089 0.000 2.110 27 E HA -0.129 4.221 4.350 0.000 0.000 0.193 27 E C 2.082 178.702 176.600 0.033 0.000 0.988 27 E CA 1.051 57.496 56.400 0.075 0.000 0.804 27 E CB -0.253 29.503 29.700 0.094 0.000 0.745 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 0.928 123.767 122.820 0.032 0.000 1.898 28 A HA -0.127 4.193 4.320 0.000 0.000 0.216 28 A C 2.183 179.716 177.584 -0.086 0.000 1.181 28 A CA 1.023 53.057 52.037 -0.006 0.000 0.620 28 A CB -0.585 18.439 19.000 0.039 0.000 0.819 28 A HN 0.303 nan 8.150 nan 0.000 0.442 29 L N -0.818 120.337 121.223 -0.113 0.000 2.017 29 L HA -0.211 4.129 4.340 0.000 0.000 0.208 29 L C 2.683 179.314 176.870 -0.399 0.000 1.073 29 L CA 1.856 56.477 54.840 -0.364 0.000 0.745 29 L CB -0.523 41.419 42.059 -0.194 0.000 0.894 29 L HN 0.584 nan 8.230 nan 0.000 0.432 30 E N 0.487 120.656 120.200 -0.053 0.000 2.058 30 E HA -0.263 4.087 4.350 0.000 0.000 0.194 30 E C 2.357 178.978 176.600 0.034 0.000 0.997 30 E CA 1.357 57.811 56.400 0.090 0.000 0.801 30 E CB 0.075 29.849 29.700 0.124 0.000 0.746 30 E HN 0.377 nan 8.360 nan 0.000 0.450 31 R N -0.051 120.437 120.500 -0.020 0.000 2.081 31 R HA -0.129 4.211 4.340 0.000 0.000 0.235 31 R C 2.556 178.832 176.300 -0.039 0.000 1.131 31 R CA 1.704 57.785 56.100 -0.031 0.000 0.960 31 R CB -0.339 29.937 30.300 -0.040 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.436 32 M N 0.018 119.566 119.600 -0.086 0.000 2.086 32 M HA -0.162 4.318 4.480 0.000 0.000 0.261 32 M C 1.348 177.659 176.300 0.019 0.000 1.067 32 M CA 1.781 57.075 55.300 -0.009 0.000 1.116 32 M CB -0.011 32.467 32.600 -0.204 0.000 1.348 32 M HN 0.025 nan 8.290 nan 0.000 0.407 33 F N 0.547 120.530 119.950 0.055 0.000 2.186 33 F HA -0.137 4.390 4.527 0.000 0.000 0.299 33 F C 2.113 177.924 175.800 0.018 0.000 1.090 33 F CA 1.133 59.151 58.000 0.031 0.000 1.307 33 F CB -0.961 38.023 39.000 -0.027 0.000 1.019 33 F HN 0.147 nan 8.300 nan 0.000 0.489 34 L N -1.474 119.841 121.223 0.153 0.000 2.095 34 L HA -0.133 4.207 4.340 0.000 0.000 0.204 34 L C 2.376 179.207 176.870 -0.064 0.000 1.080 34 L CA 1.095 55.963 54.840 0.048 0.000 0.759 34 L CB -0.628 41.444 42.059 0.023 0.000 0.914 34 L HN 0.022 nan 8.230 nan 0.000 0.439 35 S N -0.817 114.766 115.700 -0.196 0.000 2.414 35 S HA 0.044 4.514 4.470 0.000 0.000 0.227 35 S C 0.266 174.432 174.600 -0.723 0.000 1.022 35 S CA 0.725 58.596 58.200 -0.549 0.000 0.958 35 S CB 0.086 62.753 63.200 -0.888 0.000 0.797 35 S HN 0.181 nan 8.310 nan 0.000 0.493 36 F N 0.660 120.656 119.950 0.076 0.000 2.622 36 F HA 0.402 4.929 4.527 0.000 0.000 0.338 36 F C -2.404 173.467 175.800 0.119 0.000 1.334 36 F CA -2.474 55.575 58.000 0.081 0.000 1.179 36 F CB 1.012 40.054 39.000 0.069 0.000 1.471 36 F HN -0.051 nan 8.300 nan 0.000 0.576 37 P HA -0.137 nan 4.420 nan 0.000 0.225 37 P C 1.797 179.214 177.300 0.194 0.000 1.148 37 P CA 1.428 64.640 63.100 0.186 0.000 0.779 37 P CB -0.128 31.636 31.700 0.106 0.000 0.780 38 T N -3.398 111.274 114.554 0.196 0.000 2.897 38 T HA -0.184 4.166 4.350 0.000 0.000 0.271 38 T C 1.670 176.506 174.700 0.226 0.000 1.084 38 T CA 1.983 64.181 62.100 0.164 0.000 1.123 38 T CB -1.813 67.142 68.868 0.145 0.000 0.865 38 T HN 0.250 nan 8.240 nan 0.000 0.496 39 T N -0.034 114.723 114.554 0.338 0.000 3.035 39 T HA 0.066 4.416 4.350 0.000 0.000 0.268 39 T C 1.772 176.832 174.700 0.600 0.000 1.109 39 T CA 0.538 62.932 62.100 0.490 0.000 1.119 39 T CB -0.427 68.686 68.868 0.408 0.000 0.900 39 T HN 0.462 nan 8.240 nan 0.000 0.503 40 K N 1.423 122.066 120.400 0.404 0.000 2.280 40 K HA -0.073 4.247 4.320 0.000 0.000 0.202 40 K C 2.613 179.287 176.600 0.123 0.000 1.047 40 K CA 1.574 57.976 56.287 0.191 0.000 0.942 40 K CB -0.554 31.965 32.500 0.031 0.000 0.739 40 K HN 0.697 nan 8.250 nan 0.000 0.457 41 T N -1.486 113.085 114.554 0.029 0.000 2.897 41 T HA -0.176 4.174 4.350 0.000 0.000 0.271 41 T C 1.533 176.055 174.700 -0.296 0.000 1.084 41 T CA 0.981 62.970 62.100 -0.185 0.000 1.123 41 T CB -0.353 68.313 68.868 -0.337 0.000 0.865 41 T HN 0.194 nan 8.240 nan 0.000 0.496 42 Y N 0.023 120.365 120.300 0.070 0.000 2.511 42 Y HA 0.407 4.957 4.550 0.000 0.000 0.279 42 Y C 0.537 176.182 175.900 -0.425 0.000 1.157 42 Y CA -0.781 57.222 58.100 -0.161 0.000 1.300 42 Y CB -0.000 38.328 38.460 -0.221 0.000 1.052 42 Y HN 0.253 nan 8.280 nan 0.000 0.529 43 F N 0.125 120.056 119.950 -0.031 0.000 2.761 43 F HA 0.342 4.869 4.527 -0.000 0.000 0.367 43 F C -1.781 173.952 175.800 -0.111 0.000 1.386 43 F CA -2.234 55.603 58.000 -0.271 0.000 1.177 43 F CB 0.558 39.129 39.000 -0.716 0.000 1.092 43 F HN -0.125 nan 8.300 nan 0.000 0.517 44 P HA -0.190 nan 4.420 nan 0.000 0.221 44 P C 1.263 178.690 177.300 0.211 0.000 1.150 44 P CA 1.614 64.803 63.100 0.149 0.000 0.800 44 P CB -0.129 31.629 31.700 0.098 0.000 0.787 45 H N -2.677 116.472 119.070 0.131 0.000 2.551 45 H HA 0.159 4.715 4.556 -0.000 0.000 0.266 45 H C 0.157 175.663 175.328 0.296 0.000 0.977 45 H CA -0.441 55.717 56.048 0.182 0.000 1.163 45 H CB -0.962 28.906 29.762 0.177 0.000 1.381 45 H HN 0.020 nan 8.280 nan 0.000 0.581 46 F N 2.393 122.157 119.950 -0.310 0.000 2.397 46 F HA 0.195 4.722 4.527 -0.000 0.000 0.331 46 F C 0.449 176.152 175.800 -0.161 0.000 1.090 46 F CA -1.642 56.200 58.000 -0.263 0.000 1.065 46 F CB 1.192 40.017 39.000 -0.293 0.000 1.184 46 F HN 0.010 nan 8.300 nan 0.000 0.499 47 D N 3.202 123.587 120.400 -0.024 0.000 2.358 47 D HA 0.135 4.775 4.640 0.000 0.000 0.258 47 D C 0.104 176.387 176.300 -0.028 0.000 1.223 47 D CA 0.378 54.357 54.000 -0.034 0.000 0.886 47 D CB 0.423 41.187 40.800 -0.061 0.000 1.120 47 D HN 0.519 nan 8.370 nan 0.000 0.482 48 L N 2.732 123.919 121.223 -0.060 0.000 2.857 48 L HA 0.137 4.477 4.340 0.000 0.000 0.249 48 L C 0.869 177.723 176.870 -0.025 0.000 1.172 48 L CA -0.387 54.382 54.840 -0.119 0.000 0.980 48 L CB -0.149 41.710 42.059 -0.333 0.000 1.299 48 L HN 0.362 nan 8.230 nan 0.000 0.535 49 S N -1.745 113.956 115.700 0.001 0.000 2.584 49 S HA 0.040 4.510 4.470 0.000 0.000 0.270 49 S C 0.100 174.746 174.600 0.077 0.000 1.346 49 S CA -0.430 57.797 58.200 0.045 0.000 1.018 49 S CB 0.497 63.719 63.200 0.037 0.000 0.899 49 S HN 0.335 nan 8.310 nan 0.000 0.542 50 H N 0.870 119.957 119.070 0.028 0.000 3.094 50 H HA 0.345 4.901 4.556 -0.000 0.000 0.320 50 H C 1.628 176.973 175.328 0.029 0.000 1.000 50 H CA 1.760 57.829 56.048 0.035 0.000 1.413 50 H CB -0.331 29.446 29.762 0.025 0.000 1.405 50 H HN 1.238 nan 8.280 nan 0.000 0.586 51 G N 3.024 111.510 108.800 -0.523 0.000 2.176 51 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 51 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 51 G C 0.476 175.295 174.900 -0.134 0.000 0.979 51 G CA 0.447 45.341 45.100 -0.344 0.000 0.641 51 G HN 0.996 nan 8.290 nan 0.000 0.530 52 S N 0.361 116.011 115.700 -0.084 0.000 2.563 52 S HA 0.464 4.934 4.470 0.000 0.000 0.294 52 S C 1.900 176.471 174.600 -0.049 0.000 1.279 52 S CA 0.741 58.911 58.200 -0.050 0.000 1.069 52 S CB 0.996 64.180 63.200 -0.028 0.000 0.828 52 S HN 1.751 nan 8.310 nan 0.000 0.497 53 A N 4.457 127.242 122.820 -0.058 0.000 1.969 53 A HA -0.079 4.241 4.320 0.000 0.000 0.218 53 A C 2.213 179.758 177.584 -0.065 0.000 1.169 53 A CA 1.510 53.516 52.037 -0.052 0.000 0.635 53 A CB -0.645 18.323 19.000 -0.053 0.000 0.810 53 A HN 0.957 nan 8.150 nan 0.000 0.445 54 Q N -0.591 119.126 119.800 -0.138 0.000 2.079 54 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 54 Q C 2.111 178.094 176.000 -0.028 0.000 0.974 54 Q CA 1.666 57.304 55.803 -0.274 0.000 0.840 54 Q CB -0.236 28.084 28.738 -0.697 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.430 55 V N 1.196 121.158 119.914 0.080 0.000 2.453 55 V HA -0.230 3.890 4.120 0.000 0.000 0.247 55 V C 2.092 178.292 176.094 0.177 0.000 1.048 55 V CA 1.506 63.942 62.300 0.226 0.000 1.049 55 V CB -0.423 31.520 31.823 0.199 0.000 0.672 55 V HN 0.280 nan 8.190 nan 0.000 0.457 56 K N 0.459 120.910 120.400 0.085 0.000 2.032 56 K HA -0.155 4.165 4.320 0.000 0.000 0.209 56 K C 2.270 178.923 176.600 0.089 0.000 1.048 56 K CA 1.710 58.035 56.287 0.064 0.000 0.927 56 K CB -0.780 31.731 32.500 0.018 0.000 0.712 56 K HN 0.552 nan 8.250 nan 0.000 0.441 57 G N 0.300 109.155 108.800 0.092 0.000 2.418 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 57 G C 1.371 176.379 174.900 0.180 0.000 1.158 57 G CA 1.090 46.254 45.100 0.106 0.000 0.771 57 G HN 0.349 nan 8.290 nan 0.000 0.545 58 H N 0.530 119.703 119.070 0.173 0.000 2.395 58 H HA 0.060 4.616 4.556 0.000 0.000 0.299 58 H C 2.720 178.164 175.328 0.195 0.000 1.070 58 H CA 1.549 57.750 56.048 0.254 0.000 1.356 58 H CB -0.414 29.611 29.762 0.439 0.000 1.401 58 H HN 0.247 nan 8.280 nan 0.000 0.524 59 G N 0.607 109.521 108.800 0.191 0.000 2.442 59 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 59 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 59 G C 1.765 176.711 174.900 0.075 0.000 1.141 59 G CA 0.592 45.762 45.100 0.116 0.000 0.763 59 G HN 0.276 nan 8.290 nan 0.000 0.554 60 K N 0.735 121.174 120.400 0.065 0.000 2.057 60 K HA -0.072 4.248 4.320 0.000 0.000 0.207 60 K C 2.505 179.129 176.600 0.041 0.000 1.049 60 K CA 1.216 57.532 56.287 0.049 0.000 0.931 60 K CB -0.210 32.315 32.500 0.040 0.000 0.714 60 K HN 0.284 nan 8.250 nan 0.000 0.440 61 K N 0.152 120.552 120.400 0.000 0.000 2.057 61 K HA -0.084 4.236 4.320 0.000 0.000 0.206 61 K C 2.132 178.719 176.600 -0.020 0.000 1.050 61 K CA 1.161 57.433 56.287 -0.026 0.000 0.935 61 K CB -0.123 32.322 32.500 -0.091 0.000 0.715 61 K HN -0.072 nan 8.250 nan 0.000 0.439 62 V N 1.663 121.542 119.914 -0.057 0.000 2.287 62 V HA -0.289 3.831 4.120 0.000 0.000 0.248 62 V C 2.423 178.579 176.094 0.104 0.000 1.053 62 V CA 2.148 64.459 62.300 0.018 0.000 1.027 62 V CB -0.773 31.070 31.823 0.033 0.000 0.646 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 A N -0.134 122.782 122.820 0.160 0.000 1.908 63 A HA -0.270 4.050 4.320 0.000 0.000 0.218 63 A C 1.981 179.737 177.584 0.287 0.000 1.181 63 A CA 2.147 54.368 52.037 0.307 0.000 0.627 63 A CB -0.682 18.474 19.000 0.259 0.000 0.818 63 A HN 0.551 nan 8.150 nan 0.000 0.445 64 D N -0.019 120.482 120.400 0.168 0.000 2.144 64 D HA -0.028 4.612 4.640 0.000 0.000 0.199 64 D C 2.216 178.590 176.300 0.123 0.000 0.984 64 D CA 1.441 55.527 54.000 0.143 0.000 0.834 64 D CB -0.432 40.422 40.800 0.090 0.000 0.955 64 D HN 0.427 nan 8.370 nan 0.000 0.465 65 A N 0.545 123.419 122.820 0.091 0.000 1.902 65 A HA -0.125 4.195 4.320 0.000 0.000 0.217 65 A C 2.354 179.961 177.584 0.039 0.000 1.181 65 A CA 0.921 52.995 52.037 0.061 0.000 0.623 65 A CB -0.726 18.303 19.000 0.048 0.000 0.818 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.915 120.318 121.223 0.018 0.000 2.093 66 L HA -0.138 4.202 4.340 0.000 0.000 0.208 66 L C 2.768 179.526 176.870 -0.186 0.000 1.085 66 L CA 1.649 56.406 54.840 -0.138 0.000 0.755 66 L CB -0.896 40.947 42.059 -0.360 0.000 0.904 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 T N -0.576 114.019 114.554 0.068 0.000 2.720 67 T HA -0.211 4.139 4.350 0.000 0.000 0.268 67 T C 1.686 176.457 174.700 0.117 0.000 1.037 67 T CA 1.858 64.083 62.100 0.209 0.000 1.144 67 T CB -0.334 68.763 68.868 0.381 0.000 0.864 67 T HN 0.290 nan 8.240 nan 0.000 0.444 68 N N 1.267 120.044 118.700 0.128 0.000 2.120 68 N HA -0.044 4.696 4.740 0.000 0.000 0.188 68 N C 1.924 177.564 175.510 0.216 0.000 1.024 68 N CA 1.459 54.618 53.050 0.181 0.000 0.852 68 N CB -0.452 38.118 38.487 0.137 0.000 1.003 68 N HN 0.352 nan 8.380 nan 0.000 0.424 69 A N -0.047 122.852 122.820 0.131 0.000 1.908 69 A HA -0.096 4.224 4.320 0.000 0.000 0.218 69 A C 2.408 180.120 177.584 0.213 0.000 1.181 69 A CA 1.722 53.857 52.037 0.163 0.000 0.627 69 A CB -0.957 18.108 19.000 0.108 0.000 0.818 69 A HN 0.186 nan 8.150 nan 0.000 0.445 70 V N -0.162 119.807 119.914 0.092 0.000 2.343 70 V HA -0.250 3.870 4.120 0.000 0.000 0.247 70 V C 3.028 179.104 176.094 -0.030 0.000 1.051 70 V CA 1.911 64.165 62.300 -0.077 0.000 1.036 70 V CB -1.237 30.433 31.823 -0.255 0.000 0.654 70 V HN 0.616 nan 8.190 nan 0.000 0.451 71 A N -1.395 121.414 122.820 -0.017 0.000 2.019 71 A HA -0.187 4.133 4.320 0.000 0.000 0.219 71 A C 1.604 178.983 177.584 -0.342 0.000 1.164 71 A CA 1.405 53.348 52.037 -0.157 0.000 0.644 71 A CB -0.479 18.422 19.000 -0.165 0.000 0.805 71 A HN 0.727 nan 8.150 nan 0.000 0.449 72 H N -1.428 117.662 119.070 0.034 0.000 2.528 72 H HA 0.223 4.779 4.556 0.000 0.000 0.256 72 H C 1.098 176.452 175.328 0.044 0.000 1.204 72 H CA 0.091 56.158 56.048 0.032 0.000 0.955 72 H CB 0.389 30.167 29.762 0.026 0.000 1.817 72 H HN 0.225 nan 8.280 nan 0.000 0.579 73 V N 0.519 120.497 119.914 0.107 0.000 2.759 73 V HA -0.182 3.938 4.120 0.000 0.000 0.256 73 V C 1.268 177.418 176.094 0.094 0.000 1.080 73 V CA 1.777 64.153 62.300 0.128 0.000 1.101 73 V CB 0.088 31.965 31.823 0.089 0.000 0.698 73 V HN 0.341 nan 8.190 nan 0.000 0.477 74 D N -0.066 120.376 120.400 0.070 0.000 2.269 74 D HA -0.005 4.635 4.640 0.000 0.000 0.208 74 D C 0.730 177.063 176.300 0.055 0.000 0.963 74 D CA 1.079 55.110 54.000 0.053 0.000 0.864 74 D CB 0.051 40.875 40.800 0.039 0.000 0.936 74 D HN 0.518 nan 8.370 nan 0.000 0.505 75 D N -0.525 119.921 120.400 0.077 0.000 2.846 75 D HA 0.141 4.781 4.640 0.000 0.000 0.279 75 D C 1.002 177.331 176.300 0.048 0.000 1.222 75 D CA -0.119 53.914 54.000 0.055 0.000 0.769 75 D CB 0.047 40.880 40.800 0.055 0.000 1.299 75 D HN -0.151 nan 8.370 nan 0.000 0.537 76 M N 0.183 119.804 119.600 0.034 0.000 2.200 76 M HA 0.034 4.514 4.480 0.000 0.000 0.265 76 M C -0.846 175.436 176.300 -0.030 0.000 1.066 76 M CA 1.122 56.427 55.300 0.008 0.000 1.127 76 M CB -1.006 31.585 32.600 -0.014 0.000 1.379 76 M HN 0.117 nan 8.290 nan 0.000 0.420 77 P HA -0.144 nan 4.420 nan 0.000 0.216 77 P C 0.920 178.197 177.300 -0.038 0.000 1.150 77 P CA 1.274 64.349 63.100 -0.042 0.000 0.843 77 P CB -0.172 31.509 31.700 -0.033 0.000 0.787 78 N N -1.028 117.653 118.700 -0.033 0.000 2.251 78 N HA -0.016 4.724 4.740 0.000 0.000 0.181 78 N C 1.731 177.197 175.510 -0.074 0.000 1.019 78 N CA 1.145 54.169 53.050 -0.043 0.000 0.862 78 N CB -0.562 37.906 38.487 -0.032 0.000 0.992 78 N HN 0.022 nan 8.380 nan 0.000 0.429 79 A N 1.271 124.033 122.820 -0.097 0.000 1.940 79 A HA -0.061 4.259 4.320 0.000 0.000 0.219 79 A C 1.936 179.464 177.584 -0.094 0.000 1.176 79 A CA 1.125 53.064 52.037 -0.163 0.000 0.631 79 A CB -0.511 18.409 19.000 -0.133 0.000 0.814 79 A HN 0.224 nan 8.150 nan 0.000 0.446 80 L N -0.839 120.347 121.223 -0.061 0.000 2.700 80 L HA 0.130 4.470 4.340 0.000 0.000 0.234 80 L C 2.178 179.029 176.870 -0.031 0.000 1.156 80 L CA 0.217 55.031 54.840 -0.043 0.000 0.946 80 L CB 0.119 42.143 42.059 -0.060 0.000 1.216 80 L HN 0.364 nan 8.230 nan 0.000 0.493 81 S N 0.799 116.479 115.700 -0.033 0.000 2.359 81 S HA -0.243 4.227 4.470 0.000 0.000 0.224 81 S C 2.229 176.828 174.600 -0.003 0.000 1.035 81 S CA 1.787 59.974 58.200 -0.020 0.000 1.018 81 S CB 0.088 63.277 63.200 -0.019 0.000 0.876 81 S HN 0.550 nan 8.310 nan 0.000 0.448 82 A N 0.787 123.610 122.820 0.005 0.000 1.933 82 A HA -0.003 4.317 4.320 0.000 0.000 0.218 82 A C 2.059 179.670 177.584 0.045 0.000 1.175 82 A CA 1.338 53.388 52.037 0.022 0.000 0.628 82 A CB -0.689 18.323 19.000 0.021 0.000 0.814 82 A HN 0.499 nan 8.150 nan 0.000 0.444 83 L N 0.044 121.303 121.223 0.060 0.000 2.109 83 L HA -0.048 4.292 4.340 0.000 0.000 0.207 83 L C 2.642 179.615 176.870 0.171 0.000 1.086 83 L CA 2.127 57.052 54.840 0.141 0.000 0.760 83 L CB -0.746 41.385 42.059 0.119 0.000 0.910 83 L HN 0.351 nan 8.230 nan 0.000 0.437 84 S N -0.545 115.183 115.700 0.047 0.000 2.368 84 S HA -0.154 4.316 4.470 0.000 0.000 0.224 84 S C 1.537 176.093 174.600 -0.074 0.000 1.029 84 S CA 1.169 59.366 58.200 -0.005 0.000 0.988 84 S CB -0.326 62.843 63.200 -0.052 0.000 0.838 84 S HN 0.454 nan 8.310 nan 0.000 0.462 85 D N 1.427 121.785 120.400 -0.070 0.000 2.123 85 D HA -0.073 4.567 4.640 0.000 0.000 0.196 85 D C 1.901 178.124 176.300 -0.129 0.000 0.992 85 D CA 0.629 54.554 54.000 -0.125 0.000 0.833 85 D CB -0.483 40.345 40.800 0.047 0.000 0.954 85 D HN 0.223 nan 8.370 nan 0.000 0.455 86 L N 0.326 121.536 121.223 -0.021 0.000 2.017 86 L HA -0.163 4.177 4.340 0.000 0.000 0.208 86 L C 1.987 178.781 176.870 -0.127 0.000 1.073 86 L CA 1.943 56.754 54.840 -0.049 0.000 0.745 86 L CB -0.605 41.436 42.059 -0.030 0.000 0.894 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 H N -0.764 118.270 119.070 -0.060 0.000 2.389 87 H HA 0.082 4.638 4.556 0.000 0.000 0.299 87 H C 2.150 177.291 175.328 -0.311 0.000 1.081 87 H CA 1.358 57.396 56.048 -0.017 0.000 1.345 87 H CB -0.339 29.568 29.762 0.242 0.000 1.393 87 H HN 0.497 nan 8.280 nan 0.000 0.520 88 A N -0.085 122.425 122.820 -0.518 0.000 1.898 88 A HA -0.149 4.171 4.320 0.000 0.000 0.216 88 A C 1.489 178.651 177.584 -0.704 0.000 1.181 88 A CA 1.764 53.074 52.037 -1.211 0.000 0.620 88 A CB -0.357 17.972 19.000 -1.119 0.000 0.819 88 A HN 0.577 nan 8.150 nan 0.000 0.442 89 H N -2.809 116.099 119.070 -0.269 0.000 2.615 89 H HA 0.181 4.737 4.556 0.000 0.000 0.275 89 H C 1.937 177.191 175.328 -0.124 0.000 0.981 89 H CA 0.903 56.848 56.048 -0.172 0.000 1.252 89 H CB 0.472 30.164 29.762 -0.115 0.000 1.447 89 H HN 0.429 nan 8.280 nan 0.000 0.498 90 K N 1.153 121.544 120.400 -0.015 0.000 2.157 90 K HA 0.118 4.438 4.320 0.000 0.000 0.207 90 K C 1.680 178.241 176.600 -0.066 0.000 1.030 90 K CA 0.503 56.769 56.287 -0.037 0.000 0.965 90 K CB -0.024 32.450 32.500 -0.045 0.000 0.877 90 K HN 0.064 nan 8.250 nan 0.000 0.460 91 L N 0.569 121.726 121.223 -0.111 0.000 2.109 91 L HA 0.104 4.444 4.340 0.000 0.000 0.207 91 L C 0.471 177.327 176.870 -0.023 0.000 1.086 91 L CA 0.703 55.479 54.840 -0.106 0.000 0.760 91 L CB -0.310 41.621 42.059 -0.213 0.000 0.910 91 L HN 0.272 nan 8.230 nan 0.000 0.437 92 R N -0.397 120.078 120.500 -0.042 0.000 3.336 92 R HA -0.129 4.211 4.340 0.000 0.000 0.260 92 R C -0.597 175.829 176.300 0.209 0.000 1.032 92 R CA -0.181 55.941 56.100 0.035 0.000 0.693 92 R CB -2.124 28.204 30.300 0.045 0.000 1.134 92 R HN 0.085 nan 8.270 nan 0.000 0.433 93 V N 1.343 121.358 119.914 0.170 0.000 2.521 93 V HA -0.017 4.103 4.120 0.000 0.000 0.286 93 V C 1.207 177.406 176.094 0.176 0.000 1.034 93 V CA -0.010 62.207 62.300 -0.138 0.000 1.045 93 V CB 1.127 32.743 31.823 -0.344 0.000 0.974 93 V HN 0.198 nan 8.190 nan 0.000 0.480 94 D N 6.896 127.380 120.400 0.140 0.000 2.493 94 D HA 0.023 4.663 4.640 0.000 0.000 0.240 94 D C -1.517 174.839 176.300 0.093 0.000 1.142 94 D CA -1.116 52.988 54.000 0.173 0.000 0.872 94 D CB 1.816 42.736 40.800 0.200 0.000 1.173 94 D HN 0.281 nan 8.370 nan 0.000 0.467 95 P HA -0.181 nan 4.420 nan 0.000 0.218 95 P C 1.492 178.859 177.300 0.113 0.000 1.146 95 P CA 0.896 63.975 63.100 -0.034 0.000 0.820 95 P CB 0.053 31.558 31.700 -0.325 0.000 0.778 96 V N -2.999 116.938 119.914 0.038 0.000 2.720 96 V HA -0.225 3.895 4.120 0.000 0.000 0.256 96 V C 1.491 177.578 176.094 -0.011 0.000 1.082 96 V CA 2.012 64.319 62.300 0.011 0.000 1.101 96 V CB -1.848 29.977 31.823 0.002 0.000 0.693 96 V HN 0.059 nan 8.190 nan 0.000 0.479 97 N N 0.116 118.797 118.700 -0.031 0.000 2.457 97 N HA 0.119 4.859 4.740 0.000 0.000 0.180 97 N C 1.336 176.698 175.510 -0.246 0.000 1.050 97 N CA 1.152 54.104 53.050 -0.163 0.000 0.906 97 N CB -0.350 37.996 38.487 -0.235 0.000 0.968 97 N HN 0.542 nan 8.380 nan 0.000 0.445 98 F N 1.504 121.375 119.950 -0.131 0.000 2.234 98 F HA -0.105 4.422 4.527 0.000 0.000 0.299 98 F C 2.203 177.934 175.800 -0.116 0.000 1.087 98 F CA 0.904 58.826 58.000 -0.130 0.000 1.340 98 F CB -0.205 38.698 39.000 -0.160 0.000 1.031 98 F HN 0.080 nan 8.300 nan 0.000 0.500 99 K N 0.709 121.127 120.400 0.029 0.000 2.211 99 K HA -0.090 4.230 4.320 0.000 0.000 0.203 99 K C 1.598 178.144 176.600 -0.090 0.000 1.050 99 K CA 1.451 57.723 56.287 -0.025 0.000 0.945 99 K CB -0.632 31.837 32.500 -0.052 0.000 0.732 99 K HN 0.293 nan 8.250 nan 0.000 0.451 100 L N 0.264 121.362 121.223 -0.208 0.000 2.044 100 L HA -0.060 4.280 4.340 0.000 0.000 0.205 100 L C 2.424 179.239 176.870 -0.092 0.000 1.075 100 L CA 0.481 55.096 54.840 -0.375 0.000 0.747 100 L CB -0.571 41.137 42.059 -0.585 0.000 0.903 100 L HN 0.180 nan 8.230 nan 0.000 0.435 101 L N -0.409 120.762 121.223 -0.087 0.000 2.083 101 L HA -0.150 4.190 4.340 0.000 0.000 0.209 101 L C 2.575 179.459 176.870 0.024 0.000 1.083 101 L CA 1.672 56.487 54.840 -0.042 0.000 0.752 101 L CB -0.503 41.498 42.059 -0.098 0.000 0.899 101 L HN 0.079 nan 8.230 nan 0.000 0.433 102 S N -1.325 114.399 115.700 0.040 0.000 2.368 102 S HA -0.274 4.196 4.470 0.000 0.000 0.225 102 S C 1.949 176.626 174.600 0.129 0.000 1.030 102 S CA 1.469 59.717 58.200 0.079 0.000 0.999 102 S CB -0.609 62.634 63.200 0.071 0.000 0.844 102 S HN 0.766 nan 8.310 nan 0.000 0.459 103 H N 0.449 119.550 119.070 0.051 0.000 2.353 103 H HA -0.043 4.512 4.556 -0.000 0.000 0.300 103 H C 2.064 177.455 175.328 0.106 0.000 1.090 103 H CA 1.713 57.818 56.048 0.095 0.000 1.327 103 H CB -0.692 29.131 29.762 0.100 0.000 1.383 103 H HN 0.364 nan 8.280 nan 0.000 0.508 104 C N 0.085 119.401 119.300 0.027 0.000 2.432 104 C HA -0.029 4.431 4.460 0.000 0.000 0.280 104 C C 2.679 177.631 174.990 -0.062 0.000 1.353 104 C CA 0.255 59.241 59.018 -0.052 0.000 1.766 104 C CB -1.002 26.772 27.740 0.056 0.000 1.924 104 C HN 0.536 nan 8.230 nan 0.000 0.509 105 L N 0.513 121.741 121.223 0.009 0.000 2.056 105 L HA -0.062 4.278 4.340 0.000 0.000 0.207 105 L C 2.379 179.269 176.870 0.034 0.000 1.078 105 L CA 1.721 56.602 54.840 0.069 0.000 0.749 105 L CB -1.400 40.742 42.059 0.139 0.000 0.901 105 L HN 0.344 nan 8.230 nan 0.000 0.433 106 L N -1.624 119.608 121.223 0.015 0.000 2.046 106 L HA -0.218 4.122 4.340 0.000 0.000 0.208 106 L C 2.499 179.191 176.870 -0.297 0.000 1.077 106 L CA 0.746 55.574 54.840 -0.019 0.000 0.747 106 L CB -0.584 41.531 42.059 0.094 0.000 0.896 106 L HN 0.068 nan 8.230 nan 0.000 0.432 107 V N -0.535 119.185 119.914 -0.323 0.000 2.343 107 V HA -0.283 3.837 4.120 0.000 0.000 0.247 107 V C 2.563 178.459 176.094 -0.331 0.000 1.051 107 V CA 2.325 64.405 62.300 -0.367 0.000 1.036 107 V CB -0.733 30.880 31.823 -0.350 0.000 0.654 107 V HN 0.485 nan 8.190 nan 0.000 0.451 108 T N 0.615 115.032 114.554 -0.229 0.000 2.684 108 T HA -0.182 4.168 4.350 0.000 0.000 0.267 108 T C 1.885 176.426 174.700 -0.266 0.000 1.036 108 T CA 1.766 63.753 62.100 -0.189 0.000 1.148 108 T CB -0.354 68.451 68.868 -0.106 0.000 0.863 108 T HN 0.306 nan 8.240 nan 0.000 0.436 109 L N 0.771 121.839 121.223 -0.260 0.000 2.046 109 L HA -0.115 4.225 4.340 0.000 0.000 0.208 109 L C 3.085 179.659 176.870 -0.493 0.000 1.077 109 L CA 1.261 55.948 54.840 -0.256 0.000 0.747 109 L CB -0.768 41.282 42.059 -0.015 0.000 0.896 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N 0.177 122.415 122.820 -0.969 0.000 1.908 110 A HA -0.217 4.103 4.320 0.000 0.000 0.218 110 A C 2.475 179.762 177.584 -0.494 0.000 1.181 110 A CA 1.943 53.321 52.037 -1.098 0.000 0.627 110 A CB -0.739 17.556 19.000 -1.175 0.000 0.818 110 A HN 0.421 nan 8.150 nan 0.000 0.445 111 A N -2.253 120.308 122.820 -0.432 0.000 2.066 111 A HA -0.081 4.239 4.320 0.000 0.000 0.218 111 A C 1.904 179.193 177.584 -0.491 0.000 1.157 111 A CA 1.343 53.137 52.037 -0.405 0.000 0.670 111 A CB -0.582 18.168 19.000 -0.417 0.000 0.804 111 A HN 0.689 nan 8.150 nan 0.000 0.453 112 H N -1.584 117.281 119.070 -0.340 0.000 2.750 112 H HA 0.317 4.873 4.556 -0.000 0.000 0.263 112 H C -0.242 175.000 175.328 -0.143 0.000 0.964 112 H CA 0.393 56.267 56.048 -0.290 0.000 1.205 112 H CB 0.477 29.898 29.762 -0.568 0.000 1.454 112 H HN 0.325 nan 8.280 nan 0.000 0.503 113 L N 2.541 123.749 121.223 -0.025 0.000 2.556 113 L HA 0.232 4.572 4.340 0.000 0.000 0.243 113 L C -1.824 175.083 176.870 0.061 0.000 1.331 113 L CA -1.502 53.367 54.840 0.047 0.000 0.927 113 L CB 1.529 43.651 42.059 0.105 0.000 1.219 113 L HN -0.111 nan 8.230 nan 0.000 0.490 114 P HA -0.257 nan 4.420 nan 0.000 0.214 114 P C 1.526 178.874 177.300 0.079 0.000 1.163 114 P CA 1.845 64.969 63.100 0.040 0.000 0.889 114 P CB 0.433 32.139 31.700 0.009 0.000 0.790 115 A N 0.406 123.265 122.820 0.066 0.000 1.930 115 A HA -0.154 4.166 4.320 0.000 0.000 0.217 115 A C 2.072 179.706 177.584 0.082 0.000 1.175 115 A CA 1.510 53.585 52.037 0.063 0.000 0.627 115 A CB -0.805 18.223 19.000 0.046 0.000 0.815 115 A HN 0.240 nan 8.150 nan 0.000 0.443 116 E N -1.037 119.228 120.200 0.108 0.000 2.250 116 E HA -0.022 4.328 4.350 0.000 0.000 0.192 116 E C 0.402 177.098 176.600 0.160 0.000 0.986 116 E CA 0.104 56.575 56.400 0.117 0.000 0.849 116 E CB -0.559 29.211 29.700 0.118 0.000 0.797 116 E HN 0.510 nan 8.360 nan 0.000 0.482 117 F N 4.435 124.404 119.950 0.032 0.000 2.705 117 F HA 0.083 4.610 4.527 0.000 0.000 0.355 117 F C 0.423 176.256 175.800 0.055 0.000 1.172 117 F CA -0.421 57.600 58.000 0.035 0.000 1.332 117 F CB -0.512 38.485 39.000 -0.005 0.000 1.621 117 F HN -0.194 nan 8.300 nan 0.000 0.605 118 T N 0.093 114.617 114.554 -0.050 0.000 2.766 118 T HA 0.198 4.548 4.350 0.000 0.000 0.295 118 T C -1.508 173.104 174.700 -0.147 0.000 1.024 118 T CA -1.438 60.629 62.100 -0.055 0.000 1.018 118 T CB 1.063 69.917 68.868 -0.025 0.000 1.002 118 T HN 0.083 nan 8.240 nan 0.000 0.532 119 P HA -0.050 nan 4.420 nan 0.000 0.215 119 P C 1.708 178.937 177.300 -0.119 0.000 1.153 119 P CA 1.598 64.644 63.100 -0.090 0.000 0.853 119 P CB -0.348 31.321 31.700 -0.051 0.000 0.788 120 A N -0.720 122.050 122.820 -0.084 0.000 1.902 120 A HA -0.156 4.164 4.320 0.000 0.000 0.217 120 A C 2.334 179.874 177.584 -0.074 0.000 1.181 120 A CA 1.831 53.826 52.037 -0.069 0.000 0.623 120 A CB -1.678 17.297 19.000 -0.042 0.000 0.818 120 A HN 0.042 nan 8.150 nan 0.000 0.443 121 V N -0.537 119.321 119.914 -0.094 0.000 2.358 121 V HA -0.272 3.848 4.120 0.000 0.000 0.246 121 V C 2.391 178.409 176.094 -0.128 0.000 1.047 121 V CA 2.171 64.419 62.300 -0.087 0.000 1.035 121 V CB -1.063 30.722 31.823 -0.064 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.385 119.157 119.070 -0.496 0.000 2.319 122 H HA -0.222 4.334 4.556 0.000 0.000 0.299 122 H C 2.269 177.491 175.328 -0.176 0.000 1.092 122 H CA 1.581 57.276 56.048 -0.589 0.000 1.302 122 H CB 0.073 29.345 29.762 -0.817 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.195 122.964 122.820 -0.086 0.000 1.883 123 A HA -0.193 4.127 4.320 0.000 0.000 0.217 123 A C 2.616 180.211 177.584 0.018 0.000 1.186 123 A CA 1.948 53.942 52.037 -0.071 0.000 0.624 123 A CB -0.857 18.084 19.000 -0.098 0.000 0.822 123 A HN 0.518 nan 8.150 nan 0.000 0.444 124 S N -0.229 115.483 115.700 0.020 0.000 2.368 124 S HA -0.076 4.394 4.470 0.000 0.000 0.225 124 S C 1.822 176.493 174.600 0.119 0.000 1.030 124 S CA 1.438 59.668 58.200 0.051 0.000 0.999 124 S CB -0.446 62.767 63.200 0.022 0.000 0.844 124 S HN 0.487 nan 8.310 nan 0.000 0.459 125 L N 1.117 122.423 121.223 0.138 0.000 2.083 125 L HA -0.142 4.198 4.340 0.000 0.000 0.209 125 L C 2.362 179.395 176.870 0.271 0.000 1.083 125 L CA 1.290 56.270 54.840 0.234 0.000 0.752 125 L CB -0.514 41.707 42.059 0.270 0.000 0.899 125 L HN 0.227 nan 8.230 nan 0.000 0.433 126 D N 0.184 120.722 120.400 0.230 0.000 2.117 126 D HA -0.187 4.453 4.640 0.000 0.000 0.197 126 D C 2.177 178.553 176.300 0.126 0.000 0.987 126 D CA 1.322 55.438 54.000 0.193 0.000 0.829 126 D CB 0.156 41.070 40.800 0.189 0.000 0.961 126 D HN 0.106 nan 8.370 nan 0.000 0.460 127 K N -0.821 119.645 120.400 0.111 0.000 2.057 127 K HA -0.142 4.178 4.320 0.000 0.000 0.207 127 K C 2.105 178.761 176.600 0.093 0.000 1.049 127 K CA 0.991 57.325 56.287 0.078 0.000 0.931 127 K CB -0.365 32.177 32.500 0.069 0.000 0.714 127 K HN 0.200 nan 8.250 nan 0.000 0.440 128 F N 1.860 121.811 119.950 0.001 0.000 2.102 128 F HA -0.166 4.361 4.527 0.000 0.000 0.298 128 F C 1.718 177.499 175.800 -0.032 0.000 1.105 128 F CA 1.369 59.356 58.000 -0.022 0.000 1.239 128 F CB -0.232 38.753 39.000 -0.026 0.000 0.991 128 F HN -0.115 nan 8.300 nan 0.000 0.474 129 L N -0.060 121.109 121.223 -0.089 0.000 2.141 129 L HA -0.125 4.215 4.340 0.000 0.000 0.209 129 L C 2.771 179.537 176.870 -0.173 0.000 1.094 129 L CA 0.959 55.677 54.840 -0.203 0.000 0.763 129 L CB -1.162 40.907 42.059 0.015 0.000 0.908 129 L HN 0.267 nan 8.230 nan 0.000 0.437 130 A N -0.931 121.834 122.820 -0.092 0.000 1.930 130 A HA -0.209 4.111 4.320 0.000 0.000 0.217 130 A C 2.553 180.048 177.584 -0.148 0.000 1.175 130 A CA 1.948 53.931 52.037 -0.090 0.000 0.627 130 A CB -0.577 18.398 19.000 -0.042 0.000 0.815 130 A HN 0.332 nan 8.150 nan 0.000 0.443 131 S N -0.652 114.943 115.700 -0.175 0.000 2.368 131 S HA -0.118 4.352 4.470 0.000 0.000 0.224 131 S C 1.922 176.359 174.600 -0.272 0.000 1.029 131 S CA 1.536 59.621 58.200 -0.192 0.000 0.988 131 S CB -0.448 62.663 63.200 -0.149 0.000 0.838 131 S HN 0.296 nan 8.310 nan 0.000 0.462 132 V N 1.400 121.064 119.914 -0.417 0.000 2.295 132 V HA -0.137 3.983 4.120 0.000 0.000 0.246 132 V C 2.628 178.542 176.094 -0.300 0.000 1.049 132 V CA 2.202 64.261 62.300 -0.402 0.000 1.024 132 V CB -1.017 30.483 31.823 -0.538 0.000 0.648 132 V HN 0.473 nan 8.190 nan 0.000 0.447 133 S N -0.471 115.070 115.700 -0.265 0.000 2.368 133 S HA -0.214 4.256 4.470 0.000 0.000 0.225 133 S C 2.081 176.429 174.600 -0.420 0.000 1.030 133 S CA 1.969 59.982 58.200 -0.311 0.000 0.999 133 S CB -0.441 62.672 63.200 -0.146 0.000 0.844 133 S HN 0.686 nan 8.310 nan 0.000 0.459 134 T N 2.100 116.482 114.554 -0.286 0.000 2.708 134 T HA -0.069 4.281 4.350 0.000 0.000 0.266 134 T C 1.942 176.497 174.700 -0.243 0.000 1.037 134 T CA 1.305 63.257 62.100 -0.247 0.000 1.146 134 T CB -0.420 68.347 68.868 -0.169 0.000 0.865 134 T HN 0.195 nan 8.240 nan 0.000 0.435 135 V N 1.577 121.358 119.914 -0.222 0.000 2.343 135 V HA -0.100 4.020 4.120 0.000 0.000 0.247 135 V C 2.424 178.394 176.094 -0.206 0.000 1.051 135 V CA 1.448 63.641 62.300 -0.179 0.000 1.036 135 V CB -0.672 31.059 31.823 -0.152 0.000 0.654 135 V HN 0.459 nan 8.190 nan 0.000 0.451 136 L N 0.676 121.714 121.223 -0.308 0.000 2.362 136 L HA -0.085 4.255 4.340 0.000 0.000 0.219 136 L C 2.110 178.776 176.870 -0.340 0.000 1.134 136 L CA 1.714 56.347 54.840 -0.344 0.000 0.807 136 L CB -0.723 41.053 42.059 -0.471 0.000 0.927 136 L HN 0.589 nan 8.230 nan 0.000 0.447 137 T N -5.552 108.737 114.554 -0.441 0.000 3.129 137 T HA 0.060 4.410 4.350 0.000 0.000 0.267 137 T C 1.592 176.224 174.700 -0.114 0.000 1.018 137 T CA 0.325 62.193 62.100 -0.386 0.000 0.903 137 T CB 0.188 68.591 68.868 -0.776 0.000 1.067 137 T HN 0.268 nan 8.240 nan 0.000 0.549 138 S N 1.595 117.247 115.700 -0.080 0.000 2.481 138 S HA 0.096 4.566 4.470 0.000 0.000 0.231 138 S C 1.430 176.043 174.600 0.022 0.000 0.996 138 S CA 0.063 58.236 58.200 -0.044 0.000 0.942 138 S CB -0.371 62.791 63.200 -0.064 0.000 0.768 138 S HN 0.547 nan 8.310 nan 0.000 0.520 139 K N -0.460 119.974 120.400 0.056 0.000 2.455 139 K HA 0.299 4.619 4.320 0.000 0.000 0.206 139 K C 0.148 176.771 176.600 0.038 0.000 1.027 139 K CA -0.216 56.081 56.287 0.017 0.000 1.113 139 K CB 0.082 32.520 32.500 -0.103 0.000 0.850 139 K HN 0.253 nan 8.250 nan 0.000 0.503 140 Y N 1.848 122.107 120.300 -0.069 0.000 2.373 140 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 140 Y C 0.924 176.848 175.900 0.041 0.000 1.129 140 Y CA 0.767 58.851 58.100 -0.026 0.000 1.226 140 Y CB 0.263 38.702 38.460 -0.036 0.000 1.000 140 Y HN 0.095 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.606 120.500 0.176 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.170 56.100 0.117 0.000 0.921 141 R CB 0.000 30.364 30.300 0.106 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535