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 3g2v_1_B DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.296 177.300 -0.006 0.000 1.155 7 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 7 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 8 E N 0.050 120.248 120.200 -0.004 0.000 2.316 8 E HA 0.568 4.922 4.350 0.005 0.000 0.258 8 E C -0.286 176.311 176.600 -0.004 0.000 0.952 8 E CA -0.313 56.088 56.400 0.001 0.000 0.818 8 E CB 1.787 31.494 29.700 0.012 0.000 1.260 8 E HN 0.621 nan 8.360 nan 0.000 0.416 9 T N -0.876 113.679 114.554 0.002 0.000 2.802 9 T HA 0.041 4.394 4.350 0.005 0.000 0.305 9 T C 1.502 176.212 174.700 0.017 0.000 1.053 9 T CA -0.542 61.557 62.100 -0.000 0.000 1.058 9 T CB 0.379 69.252 68.868 0.009 0.000 0.988 9 T HN 0.210 nan 8.240 nan 0.000 0.539 10 L N 0.984 122.207 121.223 -0.000 0.000 2.083 10 L HA 0.011 4.354 4.340 0.005 0.000 0.209 10 L C 2.659 179.647 176.870 0.198 0.000 1.083 10 L CA 1.686 56.562 54.840 0.060 0.000 0.752 10 L CB -1.491 40.545 42.059 -0.038 0.000 0.899 10 L HN 0.772 nan 8.230 nan 0.000 0.433 11 E N -0.768 119.496 120.200 0.107 0.000 2.051 11 E HA -0.147 4.206 4.350 0.005 0.000 0.192 11 E C 2.315 178.956 176.600 0.070 0.000 0.991 11 E CA 1.339 57.792 56.400 0.088 0.000 0.799 11 E CB -0.443 29.286 29.700 0.048 0.000 0.748 11 E HN 0.458 nan 8.360 nan 0.000 0.449 12 A N 1.163 124.016 122.820 0.056 0.000 1.877 12 A HA -0.221 4.102 4.320 0.005 0.000 0.216 12 A C 2.075 179.688 177.584 0.049 0.000 1.186 12 A CA 1.727 53.788 52.037 0.040 0.000 0.620 12 A CB -0.442 18.576 19.000 0.029 0.000 0.822 12 A HN 0.085 nan 8.150 nan 0.000 0.443 13 R N -1.223 119.333 120.500 0.093 0.000 2.073 13 R HA -0.103 4.240 4.340 0.005 0.000 0.234 13 R C 2.019 178.359 176.300 0.066 0.000 1.134 13 R CA 1.468 57.639 56.100 0.118 0.000 0.952 13 R CB -0.586 29.844 30.300 0.216 0.000 0.850 13 R HN 0.503 nan 8.270 nan 0.000 0.433 14 I N 1.964 122.579 120.570 0.075 0.000 2.361 14 I HA -0.227 3.946 4.170 0.005 0.000 0.251 14 I C 1.366 177.394 176.117 -0.147 0.000 1.133 14 I CA 1.447 62.624 61.300 -0.204 0.000 1.413 14 I CB -0.342 37.509 38.000 -0.247 0.000 1.073 14 I HN 0.091 nan 8.210 nan 0.000 0.424 15 N N 0.388 119.054 118.700 -0.057 0.000 2.188 15 N HA -0.120 4.623 4.740 0.005 0.000 0.184 15 N C 2.010 177.477 175.510 -0.072 0.000 1.018 15 N CA 1.051 54.069 53.050 -0.054 0.000 0.858 15 N CB -0.318 38.160 38.487 -0.016 0.000 0.989 15 N HN 0.382 nan 8.380 nan 0.000 0.426 16 R N 0.470 120.936 120.500 -0.057 0.000 2.075 16 R HA 0.081 4.425 4.340 0.005 0.000 0.232 16 R C 2.017 178.248 176.300 -0.115 0.000 1.126 16 R CA 1.204 57.268 56.100 -0.061 0.000 0.963 16 R CB -0.232 30.052 30.300 -0.027 0.000 0.858 16 R HN 0.172 nan 8.270 nan 0.000 0.435 17 A N 0.252 122.980 122.820 -0.153 0.000 2.015 17 A HA -0.105 4.218 4.320 0.005 0.000 0.219 17 A C 1.791 179.182 177.584 -0.322 0.000 1.163 17 A CA 1.781 53.679 52.037 -0.232 0.000 0.646 17 A CB -0.239 18.603 19.000 -0.264 0.000 0.806 17 A HN 0.480 nan 8.150 nan 0.000 0.448 18 T N -3.411 110.962 114.554 -0.301 0.000 3.132 18 T HA 0.158 4.511 4.350 0.005 0.000 0.274 18 T C 0.284 174.790 174.700 -0.325 0.000 1.011 18 T CA -0.458 61.424 62.100 -0.364 0.000 0.899 18 T CB -0.507 68.179 68.868 -0.304 0.000 1.089 18 T HN 0.223 nan 8.240 nan 0.000 0.543 19 N N 3.299 121.858 118.700 -0.235 0.000 2.411 19 N HA 0.075 4.818 4.740 0.005 0.000 0.261 19 N C -1.877 173.553 175.510 -0.134 0.000 1.248 19 N CA -1.167 51.801 53.050 -0.137 0.000 0.885 19 N CB 1.622 40.069 38.487 -0.066 0.000 1.062 19 N HN 0.095 nan 8.380 nan 0.000 0.471 20 P HA -0.018 nan 4.420 nan 0.000 0.230 20 P C 1.180 178.624 177.300 0.240 0.000 1.158 20 P CA 0.777 63.940 63.100 0.105 0.000 0.769 20 P CB 0.313 32.062 31.700 0.082 0.000 0.807 21 L N -1.916 119.389 121.223 0.137 0.000 2.418 21 L HA 0.048 4.391 4.340 0.005 0.000 0.218 21 L C 0.501 177.477 176.870 0.177 0.000 1.125 21 L CA 0.086 55.005 54.840 0.131 0.000 0.835 21 L CB -0.685 41.415 42.059 0.068 0.000 0.953 21 L HN -0.064 nan 8.230 nan 0.000 0.454 22 N N 1.471 120.313 118.700 0.237 0.000 2.357 22 N HA -0.062 4.681 4.740 0.005 0.000 0.257 22 N C 0.964 176.685 175.510 0.351 0.000 1.250 22 N CA 0.359 53.572 53.050 0.272 0.000 0.862 22 N CB 0.676 39.295 38.487 0.219 0.000 1.066 22 N HN 0.078 nan 8.380 nan 0.000 0.468 23 K N 1.294 121.795 120.400 0.169 0.000 2.228 23 K HA -0.045 4.278 4.320 0.005 0.000 0.202 23 K C 0.259 176.895 176.600 0.060 0.000 1.051 23 K CA 0.972 57.297 56.287 0.063 0.000 0.960 23 K CB 0.223 32.742 32.500 0.032 0.000 0.743 23 K HN 0.794 nan 8.250 nan 0.000 0.458 24 E N -0.461 119.851 120.200 0.187 0.000 2.437 24 E HA 0.290 4.643 4.350 0.005 0.000 0.280 24 E C -0.931 175.819 176.600 0.251 0.000 1.044 24 E CA -0.823 55.702 56.400 0.209 0.000 0.826 24 E CB 0.751 30.521 29.700 0.117 0.000 1.358 24 E HN -0.187 nan 8.360 nan 0.000 0.459 25 L N 1.543 122.872 121.223 0.177 0.000 2.601 25 L HA 0.025 4.368 4.340 0.005 0.000 0.277 25 L C 0.174 176.891 176.870 -0.255 0.000 1.219 25 L CA 0.269 55.001 54.840 -0.180 0.000 0.915 25 L CB -0.084 41.678 42.059 -0.494 0.000 1.160 25 L HN 0.595 nan 8.230 nan 0.000 0.494 26 D N 3.096 123.333 120.400 -0.272 0.000 2.483 26 D HA 0.028 4.672 4.640 0.005 0.000 0.220 26 D C 0.629 176.822 176.300 -0.179 0.000 1.173 26 D CA -0.155 53.755 54.000 -0.151 0.000 0.964 26 D CB 0.280 41.019 40.800 -0.102 0.000 1.046 26 D HN 0.351 nan 8.370 nan 0.000 0.517 27 W N 2.701 124.016 121.300 0.026 0.000 2.374 27 W HA -0.123 4.542 4.660 0.008 0.000 0.288 27 W C 2.393 178.923 176.519 0.018 0.000 1.218 27 W CA 0.786 58.144 57.345 0.022 0.000 1.245 27 W CB -0.074 29.403 29.460 0.028 0.000 1.126 27 W HN 0.503 nan 8.180 nan 0.000 0.545 28 A N -0.039 122.912 122.820 0.219 0.000 1.892 28 A HA -0.256 4.067 4.320 0.005 0.000 0.218 28 A C 2.023 179.665 177.584 0.097 0.000 1.188 28 A CA 2.508 54.626 52.037 0.136 0.000 0.631 28 A CB -1.151 17.906 19.000 0.094 0.000 0.822 28 A HN 0.203 nan 8.150 nan 0.000 0.447 29 S N -0.357 115.375 115.700 0.054 0.000 2.371 29 S HA -0.047 4.426 4.470 0.005 0.000 0.224 29 S C 1.821 176.449 174.600 0.046 0.000 1.029 29 S CA 1.217 59.437 58.200 0.033 0.000 0.978 29 S CB -0.499 62.691 63.200 -0.016 0.000 0.833 29 S HN 0.511 nan 8.310 nan 0.000 0.466 30 I N 2.470 123.039 120.570 -0.001 0.000 2.091 30 I HA -0.279 3.894 4.170 0.005 0.000 0.239 30 I C 2.222 178.428 176.117 0.148 0.000 1.061 30 I CA 1.162 62.467 61.300 0.007 0.000 1.317 30 I CB -0.472 37.462 38.000 -0.110 0.000 1.031 30 I HN 0.245 nan 8.210 nan 0.000 0.401 31 N N 0.992 119.810 118.700 0.197 0.000 2.120 31 N HA -0.119 4.624 4.740 0.005 0.000 0.188 31 N C 1.889 177.459 175.510 0.100 0.000 1.024 31 N CA 1.606 54.755 53.050 0.166 0.000 0.852 31 N CB -0.819 37.769 38.487 0.169 0.000 1.003 31 N HN 0.456 nan 8.380 nan 0.000 0.424 32 G N 0.234 109.090 108.800 0.095 0.000 2.442 32 G HA2 -0.265 3.698 3.960 0.005 0.000 0.219 32 G HA3 -0.265 3.698 3.960 0.005 0.000 0.219 32 G C 1.438 176.368 174.900 0.050 0.000 1.141 32 G CA 0.357 45.492 45.100 0.058 0.000 0.763 32 G HN 0.310 nan 8.290 nan 0.000 0.554 33 F N 1.209 121.126 119.950 -0.055 0.000 2.075 33 F HA -0.164 4.367 4.527 0.007 0.000 0.297 33 F C 2.793 178.507 175.800 -0.143 0.000 1.113 33 F CA 1.767 59.713 58.000 -0.091 0.000 1.218 33 F CB -0.416 38.528 39.000 -0.093 0.000 0.984 33 F HN 0.211 nan 8.300 nan 0.000 0.472 34 c N 0.819 119.416 118.600 -0.005 0.000 2.429 34 c HA -0.171 4.403 4.570 0.005 0.000 0.277 34 c C 2.782 176.736 174.090 -0.228 0.000 1.262 34 c CA 1.196 57.412 56.329 -0.188 0.000 1.733 34 c CB -1.217 41.250 42.510 -0.071 0.000 2.010 34 c HN 0.619 nan 8.230 nan 0.000 0.483 35 E N 1.354 121.478 120.200 -0.127 0.000 2.023 35 E HA -0.321 4.032 4.350 0.005 0.000 0.196 35 E C 2.111 178.615 176.600 -0.161 0.000 1.003 35 E CA 2.185 58.517 56.400 -0.114 0.000 0.809 35 E CB -0.492 29.173 29.700 -0.057 0.000 0.755 35 E HN 0.623 nan 8.360 nan 0.000 0.449 36 Q N 0.776 120.464 119.800 -0.186 0.000 2.124 36 Q HA -0.150 4.193 4.340 0.005 0.000 0.202 36 Q C 2.416 178.258 176.000 -0.264 0.000 0.977 36 Q CA 1.951 57.637 55.803 -0.196 0.000 0.850 36 Q CB -0.564 28.064 28.738 -0.183 0.000 0.901 36 Q HN 0.441 nan 8.270 nan 0.000 0.429 37 L N -1.399 119.578 121.223 -0.411 0.000 2.362 37 L HA 0.040 4.383 4.340 0.005 0.000 0.219 37 L C 0.945 177.653 176.870 -0.269 0.000 1.134 37 L CA 1.916 56.500 54.840 -0.427 0.000 0.807 37 L CB -0.683 40.979 42.059 -0.662 0.000 0.927 37 L HN 0.094 nan 8.230 nan 0.000 0.447 38 N N -0.490 118.076 118.700 -0.223 0.000 2.353 38 N HA -0.015 4.728 4.740 0.005 0.000 0.185 38 N C 1.541 176.995 175.510 -0.092 0.000 1.098 38 N CA 0.260 53.224 53.050 -0.144 0.000 0.872 38 N CB 0.026 38.431 38.487 -0.137 0.000 0.970 38 N HN 0.499 nan 8.380 nan 0.000 0.467 39 E N 0.282 120.424 120.200 -0.098 0.000 2.358 39 E HA -0.034 4.319 4.350 0.005 0.000 0.195 39 E C -0.575 176.005 176.600 -0.035 0.000 1.010 39 E CA 0.660 57.023 56.400 -0.062 0.000 0.856 39 E CB 0.326 29.985 29.700 -0.067 0.000 0.795 39 E HN 0.398 nan 8.360 nan 0.000 0.504 40 D N -1.096 119.280 120.400 -0.041 0.000 2.433 40 D HA 0.038 4.681 4.640 0.005 0.000 0.236 40 D C 0.096 176.422 176.300 0.043 0.000 1.026 40 D CA -0.538 53.464 54.000 0.003 0.000 0.884 40 D CB 1.227 42.012 40.800 -0.024 0.000 1.384 40 D HN -0.101 nan 8.370 nan 0.000 0.477 41 F N 1.559 121.479 119.950 -0.051 0.000 2.259 41 F HA -0.118 4.413 4.527 0.006 0.000 0.298 41 F C 2.254 178.029 175.800 -0.040 0.000 1.088 41 F CA 1.233 59.207 58.000 -0.044 0.000 1.358 41 F CB 0.212 39.191 39.000 -0.035 0.000 1.040 41 F HN 0.406 nan 8.300 nan 0.000 0.505 42 E N 0.053 120.217 120.200 -0.061 0.000 2.268 42 E HA -0.091 4.262 4.350 0.005 0.000 0.195 42 E C 2.266 178.767 176.600 -0.165 0.000 0.995 42 E CA 1.113 57.431 56.400 -0.137 0.000 0.836 42 E CB -0.895 28.785 29.700 -0.033 0.000 0.763 42 E HN 0.448 nan 8.360 nan 0.000 0.491 43 G N 2.146 110.857 108.800 -0.148 0.000 2.545 43 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 43 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 43 G C -0.634 174.172 174.900 -0.157 0.000 1.218 43 G CA 1.154 46.159 45.100 -0.159 0.000 0.787 43 G HN 0.383 nan 8.290 nan 0.000 0.571 44 P HA -0.041 nan 4.420 nan 0.000 0.215 44 P C -1.315 175.964 177.300 -0.034 0.000 1.153 44 P CA 1.796 64.876 63.100 -0.034 0.000 0.853 44 P CB -0.744 30.934 31.700 -0.037 0.000 0.788 45 P HA -0.128 nan 4.420 nan 0.000 0.217 45 P C 1.639 178.918 177.300 -0.035 0.000 1.150 45 P CA 0.836 63.880 63.100 -0.094 0.000 0.832 45 P CB -0.432 31.187 31.700 -0.136 0.000 0.787 46 L N 0.010 121.208 121.223 -0.042 0.000 2.027 46 L HA -0.053 4.291 4.340 0.005 0.000 0.206 46 L C 2.257 179.163 176.870 0.061 0.000 1.074 46 L CA 2.041 56.880 54.840 -0.001 0.000 0.745 46 L CB -1.650 40.392 42.059 -0.028 0.000 0.898 46 L HN -0.113 nan 8.230 nan 0.000 0.433 47 A N -1.732 121.118 122.820 0.050 0.000 1.908 47 A HA -0.246 4.077 4.320 0.005 0.000 0.218 47 A C 2.368 180.125 177.584 0.288 0.000 1.181 47 A CA 2.456 54.615 52.037 0.204 0.000 0.627 47 A CB -1.259 17.751 19.000 0.017 0.000 0.818 47 A HN 0.505 nan 8.150 nan 0.000 0.445 48 T N -1.544 113.104 114.554 0.157 0.000 2.857 48 T HA -0.059 4.295 4.350 0.005 0.000 0.266 48 T C 2.127 176.940 174.700 0.189 0.000 1.048 48 T CA 1.437 63.545 62.100 0.013 0.000 1.139 48 T CB -0.154 68.592 68.868 -0.204 0.000 0.874 48 T HN 0.501 nan 8.240 nan 0.000 0.455 49 R N 0.303 120.895 120.500 0.154 0.000 2.073 49 R HA 0.049 4.392 4.340 0.005 0.000 0.234 49 R C 2.301 178.709 176.300 0.180 0.000 1.134 49 R CA 1.266 57.461 56.100 0.158 0.000 0.952 49 R CB -0.344 30.010 30.300 0.090 0.000 0.850 49 R HN 0.353 nan 8.270 nan 0.000 0.433 50 L N -0.008 121.322 121.223 0.177 0.000 2.056 50 L HA -0.156 4.187 4.340 0.005 0.000 0.207 50 L C 2.295 179.272 176.870 0.177 0.000 1.078 50 L CA 1.026 55.969 54.840 0.171 0.000 0.749 50 L CB -0.459 41.709 42.059 0.181 0.000 0.901 50 L HN 0.213 nan 8.230 nan 0.000 0.433 51 L N -0.073 121.273 121.223 0.205 0.000 2.012 51 L HA -0.231 4.113 4.340 0.005 0.000 0.210 51 L C 2.929 179.956 176.870 0.263 0.000 1.073 51 L CA 1.301 56.260 54.840 0.198 0.000 0.748 51 L CB -0.722 41.494 42.059 0.262 0.000 0.891 51 L HN 0.263 nan 8.230 nan 0.000 0.431 52 A N -1.206 121.833 122.820 0.366 0.000 1.908 52 A HA -0.292 4.031 4.320 0.005 0.000 0.218 52 A C 2.263 179.934 177.584 0.144 0.000 1.181 52 A CA 1.771 53.958 52.037 0.250 0.000 0.627 52 A CB -0.975 18.162 19.000 0.228 0.000 0.818 52 A HN 0.516 nan 8.150 nan 0.000 0.445 53 H N -0.003 119.112 119.070 0.075 0.000 2.290 53 H HA -0.126 4.433 4.556 0.004 0.000 0.298 53 H C 1.725 177.063 175.328 0.017 0.000 1.087 53 H CA 1.949 58.019 56.048 0.036 0.000 1.291 53 H CB 0.067 29.848 29.762 0.032 0.000 1.369 53 H HN 0.278 nan 8.280 nan 0.000 0.492 54 K N 0.728 121.110 120.400 -0.029 0.000 2.057 54 K HA -0.108 4.215 4.320 0.005 0.000 0.207 54 K C 2.446 178.980 176.600 -0.110 0.000 1.049 54 K CA 0.842 57.063 56.287 -0.109 0.000 0.931 54 K CB -0.558 31.894 32.500 -0.081 0.000 0.714 54 K HN 0.423 nan 8.250 nan 0.000 0.440 55 I N 1.519 122.066 120.570 -0.039 0.000 2.361 55 I HA -0.264 3.909 4.170 0.005 0.000 0.251 55 I C 1.733 177.819 176.117 -0.051 0.000 1.133 55 I CA 1.258 62.546 61.300 -0.020 0.000 1.413 55 I CB -0.208 37.819 38.000 0.045 0.000 1.073 55 I HN 0.205 nan 8.210 nan 0.000 0.424 56 Q N 0.022 119.770 119.800 -0.087 0.000 2.322 56 Q HA 0.099 4.442 4.340 0.005 0.000 0.203 56 Q C 0.718 176.640 176.000 -0.130 0.000 0.923 56 Q CA -0.180 55.567 55.803 -0.093 0.000 0.949 56 Q CB 0.236 28.928 28.738 -0.078 0.000 1.039 56 Q HN 0.247 nan 8.270 nan 0.000 0.496 57 S N 1.692 117.301 115.700 -0.152 0.000 2.549 57 S HA 0.053 4.527 4.470 0.005 0.000 0.286 57 S C -1.612 172.947 174.600 -0.068 0.000 1.314 57 S CA -1.269 56.847 58.200 -0.139 0.000 1.062 57 S CB 0.663 63.786 63.200 -0.128 0.000 0.865 57 S HN 0.072 nan 8.310 nan 0.000 0.498 58 P HA -0.005 nan 4.420 nan 0.000 0.230 58 P C -0.405 176.894 177.300 -0.003 0.000 1.158 58 P CA 0.783 63.872 63.100 -0.018 0.000 0.769 58 P CB 0.092 31.786 31.700 -0.011 0.000 0.807 59 Q N -0.004 119.793 119.800 -0.006 0.000 2.377 59 Q HA 0.085 4.428 4.340 0.005 0.000 0.249 59 Q C 1.106 177.130 176.000 0.041 0.000 1.005 59 Q CA -0.170 55.647 55.803 0.023 0.000 0.912 59 Q CB 0.982 29.734 28.738 0.023 0.000 1.223 59 Q HN 0.224 nan 8.270 nan 0.000 0.459 60 E N 4.006 124.249 120.200 0.071 0.000 2.058 60 E HA -0.233 4.120 4.350 0.005 0.000 0.194 60 E C 1.088 177.781 176.600 0.156 0.000 0.997 60 E CA 1.266 57.721 56.400 0.090 0.000 0.801 60 E CB 0.095 29.849 29.700 0.090 0.000 0.746 60 E HN 0.852 nan 8.360 nan 0.000 0.450 61 W N 1.583 122.865 121.300 -0.030 0.000 2.425 61 W HA -0.164 4.497 4.660 0.001 0.000 0.277 61 W C 1.810 178.301 176.519 -0.047 0.000 1.231 61 W CA 1.175 58.498 57.345 -0.036 0.000 1.248 61 W CB 0.110 29.550 29.460 -0.034 0.000 1.117 61 W HN 0.200 nan 8.180 nan 0.000 0.568 62 E N 0.666 120.807 120.200 -0.099 0.000 2.072 62 E HA -0.171 4.182 4.350 0.005 0.000 0.190 62 E C 2.354 178.828 176.600 -0.209 0.000 0.982 62 E CA 1.474 57.733 56.400 -0.235 0.000 0.803 62 E CB -0.353 29.269 29.700 -0.130 0.000 0.755 62 E HN 0.155 nan 8.360 nan 0.000 0.453 63 A N 1.338 124.092 122.820 -0.109 0.000 1.902 63 A HA -0.150 4.174 4.320 0.005 0.000 0.217 63 A C 2.142 179.681 177.584 -0.075 0.000 1.181 63 A CA 1.142 53.133 52.037 -0.078 0.000 0.623 63 A CB -0.474 18.506 19.000 -0.034 0.000 0.818 63 A HN 0.325 nan 8.150 nan 0.000 0.443 64 I N -0.106 120.431 120.570 -0.055 0.000 2.179 64 I HA -0.250 3.923 4.170 0.005 0.000 0.242 64 I C 2.612 178.634 176.117 -0.157 0.000 1.088 64 I CA 1.539 62.825 61.300 -0.023 0.000 1.357 64 I CB -1.542 36.545 38.000 0.146 0.000 1.051 64 I HN 0.490 nan 8.210 nan 0.000 0.409 65 Q N 0.425 119.977 119.800 -0.413 0.000 2.084 65 Q HA -0.165 4.178 4.340 0.005 0.000 0.202 65 Q C 2.422 178.222 176.000 -0.333 0.000 0.978 65 Q CA 1.876 57.360 55.803 -0.532 0.000 0.844 65 Q CB -0.195 28.032 28.738 -0.851 0.000 0.898 65 Q HN 0.543 nan 8.270 nan 0.000 0.426 66 A N 0.899 123.562 122.820 -0.261 0.000 1.877 66 A HA -0.174 4.149 4.320 0.005 0.000 0.216 66 A C 2.052 179.599 177.584 -0.063 0.000 1.186 66 A CA 1.170 53.102 52.037 -0.175 0.000 0.620 66 A CB -0.717 18.209 19.000 -0.124 0.000 0.822 66 A HN 0.304 nan 8.150 nan 0.000 0.443 67 L N -0.654 120.558 121.223 -0.018 0.000 2.131 67 L HA -0.151 4.192 4.340 0.005 0.000 0.210 67 L C 2.723 179.640 176.870 0.079 0.000 1.092 67 L CA 1.609 56.493 54.840 0.073 0.000 0.759 67 L CB -0.736 41.363 42.059 0.067 0.000 0.903 67 L HN 0.370 nan 8.230 nan 0.000 0.435 68 T N -0.684 113.868 114.554 -0.004 0.000 2.777 68 T HA -0.144 4.209 4.350 0.005 0.000 0.266 68 T C 2.025 176.734 174.700 0.014 0.000 1.040 68 T CA 1.269 63.371 62.100 0.003 0.000 1.141 68 T CB -0.200 68.598 68.868 -0.116 0.000 0.868 68 T HN 0.061 nan 8.240 nan 0.000 0.444 69 V N 1.773 121.641 119.914 -0.078 0.000 2.287 69 V HA -0.152 3.971 4.120 0.005 0.000 0.248 69 V C 2.423 178.571 176.094 0.090 0.000 1.053 69 V CA 1.527 63.791 62.300 -0.060 0.000 1.027 69 V CB -0.806 30.860 31.823 -0.263 0.000 0.646 69 V HN 0.330 nan 8.190 nan 0.000 0.447 70 L N 0.450 121.764 121.223 0.151 0.000 2.012 70 L HA -0.218 4.125 4.340 0.005 0.000 0.210 70 L C 2.475 179.588 176.870 0.405 0.000 1.073 70 L CA 2.561 57.593 54.840 0.320 0.000 0.748 70 L CB -0.821 41.473 42.059 0.392 0.000 0.891 70 L HN 0.497 nan 8.230 nan 0.000 0.431 71 E N -1.318 119.102 120.200 0.367 0.000 2.058 71 E HA -0.245 4.108 4.350 0.005 0.000 0.194 71 E C 1.898 178.701 176.600 0.338 0.000 0.997 71 E CA 2.050 58.686 56.400 0.394 0.000 0.801 71 E CB -0.166 29.699 29.700 0.275 0.000 0.746 71 E HN 0.610 nan 8.360 nan 0.000 0.450 72 T N 0.134 114.853 114.554 0.275 0.000 2.674 72 T HA -0.189 4.165 4.350 0.005 0.000 0.265 72 T C 2.041 176.856 174.700 0.191 0.000 1.039 72 T CA 1.422 63.673 62.100 0.252 0.000 1.150 72 T CB -0.500 68.548 68.868 0.300 0.000 0.864 72 T HN 0.360 nan 8.240 nan 0.000 0.427 73 c N 1.319 120.006 118.600 0.146 0.000 2.440 73 c HA 0.071 4.644 4.570 0.005 0.000 0.278 73 c C 2.797 176.985 174.090 0.164 0.000 1.295 73 c CA 0.302 56.624 56.329 -0.012 0.000 1.738 73 c CB -1.053 41.215 42.510 -0.403 0.000 1.987 73 c HN 0.483 nan 8.230 nan 0.000 0.492 74 M N 0.777 120.594 119.600 0.362 0.000 2.296 74 M HA -0.072 4.411 4.480 0.005 0.000 0.265 74 M C 1.951 178.472 176.300 0.367 0.000 1.064 74 M CA 1.403 56.924 55.300 0.368 0.000 1.109 74 M CB -0.967 31.719 32.600 0.143 0.000 1.396 74 M HN 0.435 nan 8.290 nan 0.000 0.430 75 K N -0.258 120.318 120.400 0.293 0.000 2.365 75 K HA 0.036 4.359 4.320 0.005 0.000 0.199 75 K C 0.586 177.296 176.600 0.183 0.000 1.045 75 K CA 0.061 56.486 56.287 0.230 0.000 0.962 75 K CB 0.159 32.772 32.500 0.188 0.000 0.759 75 K HN 0.150 nan 8.250 nan 0.000 0.469 76 S N 0.134 115.924 115.700 0.151 0.000 2.603 76 S HA -0.010 4.463 4.470 0.005 0.000 0.268 76 S C 1.107 175.743 174.600 0.060 0.000 1.317 76 S CA -0.713 57.526 58.200 0.064 0.000 1.012 76 S CB 1.054 64.243 63.200 -0.018 0.000 0.926 76 S HN 0.482 nan 8.310 nan 0.000 0.539 77 C N 0.201 119.511 119.300 0.016 0.000 2.613 77 C HA 0.426 4.889 4.460 0.005 0.000 0.273 77 C C 1.249 176.172 174.990 -0.112 0.000 1.304 77 C CA -0.976 58.069 59.018 0.045 0.000 1.702 77 C CB -1.760 26.012 27.740 0.054 0.000 1.792 77 C HN 0.812 nan 8.230 nan 0.000 0.588 78 G N 1.186 109.833 108.800 -0.256 0.000 2.334 78 G HA2 0.211 4.175 3.960 0.005 0.000 0.261 78 G HA3 0.211 4.175 3.960 0.005 0.000 0.261 78 G C 0.824 175.483 174.900 -0.401 0.000 1.257 78 G CA -0.176 44.767 45.100 -0.263 0.000 0.935 78 G HN 0.667 nan 8.290 nan 0.000 0.480 79 K N 2.283 122.578 120.400 -0.175 0.000 2.026 79 K HA -0.093 4.230 4.320 0.005 0.000 0.208 79 K C 2.581 179.129 176.600 -0.087 0.000 1.048 79 K CA 0.906 57.144 56.287 -0.082 0.000 0.929 79 K CB -0.095 32.396 32.500 -0.015 0.000 0.713 79 K HN 0.521 nan 8.250 nan 0.000 0.439 80 R N -0.435 120.020 120.500 -0.076 0.000 2.096 80 R HA -0.183 4.161 4.340 0.005 0.000 0.240 80 R C 2.323 178.573 176.300 -0.084 0.000 1.139 80 R CA 1.889 57.948 56.100 -0.069 0.000 0.952 80 R CB -0.531 29.735 30.300 -0.057 0.000 0.854 80 R HN 0.248 nan 8.270 nan 0.000 0.436 81 F N 0.977 120.780 119.950 -0.245 0.000 2.134 81 F HA -0.173 4.357 4.527 0.004 0.000 0.299 81 F C 2.063 177.730 175.800 -0.222 0.000 1.097 81 F CA 1.627 59.471 58.000 -0.261 0.000 1.264 81 F CB -0.382 38.450 39.000 -0.280 0.000 1.001 81 F HN 0.106 nan 8.300 nan 0.000 0.479 82 H N -0.889 118.040 119.070 -0.235 0.000 2.353 82 H HA -0.195 4.364 4.556 0.005 0.000 0.298 82 H C 1.746 176.851 175.328 -0.371 0.000 1.103 82 H CA 1.153 56.989 56.048 -0.353 0.000 1.293 82 H CB -0.113 29.530 29.762 -0.197 0.000 1.372 82 H HN 0.216 nan 8.280 nan 0.000 0.501 83 D N 0.245 120.561 120.400 -0.139 0.000 2.117 83 D HA -0.116 4.527 4.640 0.005 0.000 0.198 83 D C 2.124 178.285 176.300 -0.231 0.000 0.982 83 D CA 0.820 54.725 54.000 -0.158 0.000 0.828 83 D CB -0.099 40.638 40.800 -0.106 0.000 0.967 83 D HN 0.364 nan 8.370 nan 0.000 0.464 84 E N 0.265 120.280 120.200 -0.308 0.000 2.106 84 E HA -0.063 4.290 4.350 0.005 0.000 0.192 84 E C 2.322 178.677 176.600 -0.408 0.000 0.984 84 E CA 0.251 56.456 56.400 -0.326 0.000 0.806 84 E CB -0.161 29.337 29.700 -0.336 0.000 0.750 84 E HN 0.144 nan 8.360 nan 0.000 0.458 85 V N 0.501 120.016 119.914 -0.664 0.000 2.626 85 V HA -0.108 4.015 4.120 0.005 0.000 0.252 85 V C 1.931 177.896 176.094 -0.215 0.000 1.067 85 V CA 1.664 63.582 62.300 -0.637 0.000 1.081 85 V CB -0.447 30.765 31.823 -1.019 0.000 0.686 85 V HN 0.246 nan 8.190 nan 0.000 0.468 86 G N 0.108 108.752 108.800 -0.261 0.000 3.379 86 G HA2 0.117 4.080 3.960 0.005 0.000 0.253 86 G HA3 0.117 4.080 3.960 0.005 0.000 0.253 86 G C 0.362 175.118 174.900 -0.240 0.000 1.262 86 G CA -0.248 44.735 45.100 -0.194 0.000 0.959 86 G HN 0.402 nan 8.290 nan 0.000 0.524 87 K N -0.343 119.943 120.400 -0.190 0.000 2.203 87 K HA 0.406 4.729 4.320 0.005 0.000 0.251 87 K C 0.066 176.575 176.600 -0.153 0.000 0.944 87 K CA -1.014 55.130 56.287 -0.238 0.000 0.829 87 K CB 1.484 33.916 32.500 -0.113 0.000 1.125 87 K HN -0.065 nan 8.250 nan 0.000 0.430 88 F N 1.173 121.146 119.950 0.038 0.000 2.250 88 F HA -0.093 4.437 4.527 0.005 0.000 0.301 88 F C 2.337 178.148 175.800 0.018 0.000 1.077 88 F CA 0.976 58.991 58.000 0.025 0.000 1.348 88 F CB -0.452 38.555 39.000 0.011 0.000 1.040 88 F HN 0.594 nan 8.300 nan 0.000 0.509 89 R N -0.658 119.944 120.500 0.171 0.000 2.117 89 R HA -0.237 4.106 4.340 0.005 0.000 0.243 89 R C 2.178 178.564 176.300 0.145 0.000 1.143 89 R CA 1.819 57.993 56.100 0.124 0.000 0.968 89 R CB -0.485 29.868 30.300 0.088 0.000 0.863 89 R HN 0.323 nan 8.270 nan 0.000 0.444 90 F N -0.206 119.748 119.950 0.007 0.000 2.274 90 F HA 0.007 4.538 4.527 0.006 0.000 0.288 90 F C 1.678 177.509 175.800 0.052 0.000 1.069 90 F CA 0.373 58.377 58.000 0.007 0.000 1.343 90 F CB -0.346 38.622 39.000 -0.054 0.000 1.089 90 F HN -0.086 nan 8.300 nan 0.000 0.517 91 L N 1.296 122.540 121.223 0.035 0.000 2.081 91 L HA -0.269 4.074 4.340 0.005 0.000 0.212 91 L C 1.963 178.812 176.870 -0.035 0.000 1.080 91 L CA 1.495 56.349 54.840 0.024 0.000 0.754 91 L CB -1.694 40.502 42.059 0.229 0.000 0.893 91 L HN 0.194 nan 8.230 nan 0.000 0.433 92 N N -0.508 118.194 118.700 0.003 0.000 2.289 92 N HA -0.155 4.588 4.740 0.005 0.000 0.184 92 N C 1.662 177.078 175.510 -0.157 0.000 1.016 92 N CA 0.837 53.851 53.050 -0.061 0.000 0.872 92 N CB -0.014 38.449 38.487 -0.040 0.000 0.973 92 N HN 0.408 nan 8.380 nan 0.000 0.433 93 E N 0.226 120.295 120.200 -0.219 0.000 2.170 93 E HA 0.047 4.400 4.350 0.005 0.000 0.191 93 E C 2.101 178.559 176.600 -0.238 0.000 0.981 93 E CA 0.164 56.427 56.400 -0.230 0.000 0.830 93 E CB -0.050 29.502 29.700 -0.247 0.000 0.775 93 E HN 0.396 nan 8.360 nan 0.000 0.470 94 L N 0.492 121.529 121.223 -0.310 0.000 2.056 94 L HA -0.092 4.251 4.340 0.005 0.000 0.207 94 L C 2.522 179.351 176.870 -0.067 0.000 1.078 94 L CA 0.837 55.573 54.840 -0.172 0.000 0.749 94 L CB -0.440 41.538 42.059 -0.135 0.000 0.901 94 L HN 0.060 nan 8.230 nan 0.000 0.433 95 I N 0.081 120.616 120.570 -0.059 0.000 2.226 95 I HA -0.306 3.867 4.170 0.005 0.000 0.245 95 I C 2.524 178.650 176.117 0.015 0.000 1.100 95 I CA 1.413 62.709 61.300 -0.007 0.000 1.374 95 I CB -0.260 37.734 38.000 -0.010 0.000 1.057 95 I HN 0.206 nan 8.210 nan 0.000 0.413 96 K N 0.294 120.644 120.400 -0.085 0.000 2.063 96 K HA -0.163 4.160 4.320 0.005 0.000 0.208 96 K C 2.034 178.673 176.600 0.066 0.000 1.048 96 K CA 1.443 57.705 56.287 -0.042 0.000 0.928 96 K CB -0.364 32.046 32.500 -0.151 0.000 0.713 96 K HN 0.158 nan 8.250 nan 0.000 0.442 97 V N 1.330 121.250 119.914 0.011 0.000 2.343 97 V HA -0.212 3.911 4.120 0.005 0.000 0.247 97 V C 2.278 178.394 176.094 0.037 0.000 1.051 97 V CA 1.994 64.305 62.300 0.018 0.000 1.036 97 V CB -0.482 31.338 31.823 -0.005 0.000 0.654 97 V HN 0.289 nan 8.190 nan 0.000 0.451 98 V N -3.031 116.908 119.914 0.042 0.000 3.354 98 V HA 0.185 4.309 4.120 0.005 0.000 0.258 98 V C 1.152 177.272 176.094 0.044 0.000 1.159 98 V CA 0.759 63.080 62.300 0.036 0.000 1.125 98 V CB 0.168 32.008 31.823 0.028 0.000 0.774 98 V HN 0.350 nan 8.190 nan 0.000 0.464 99 S N 1.362 117.117 115.700 0.091 0.000 2.475 99 S HA 0.464 4.937 4.470 0.005 0.000 0.281 99 S C -1.366 173.244 174.600 0.017 0.000 1.198 99 S CA -1.098 57.151 58.200 0.082 0.000 1.063 99 S CB 1.423 64.759 63.200 0.227 0.000 0.972 99 S HN 0.247 nan 8.310 nan 0.000 0.486 100 P HA -0.020 nan 4.420 nan 0.000 0.220 100 P C 0.702 177.908 177.300 -0.156 0.000 1.148 100 P CA 1.020 64.075 63.100 -0.075 0.000 0.803 100 P CB 0.107 31.764 31.700 -0.071 0.000 0.782 101 K N -2.123 118.094 120.400 -0.306 0.000 2.281 101 K HA -0.135 4.188 4.320 0.005 0.000 0.203 101 K C 1.058 177.258 176.600 -0.666 0.000 1.046 101 K CA 1.366 57.303 56.287 -0.582 0.000 0.938 101 K CB -0.247 31.692 32.500 -0.936 0.000 0.737 101 K HN 0.318 nan 8.250 nan 0.000 0.458 102 Y N -1.535 118.755 120.300 -0.017 0.000 2.797 102 Y HA 0.194 4.746 4.550 0.003 0.000 0.120 102 Y C 1.410 177.302 175.900 -0.013 0.000 0.876 102 Y CA -0.744 57.347 58.100 -0.015 0.000 1.835 102 Y CB 0.208 38.657 38.460 -0.017 0.000 1.190 102 Y HN -0.279 nan 8.280 nan 0.000 0.295 103 L N 0.459 121.791 121.223 0.182 0.000 2.607 103 L HA 0.235 4.578 4.340 0.005 0.000 0.228 103 L C 2.129 179.028 176.870 0.048 0.000 1.123 103 L CA 0.536 55.425 54.840 0.083 0.000 0.890 103 L CB -0.350 41.745 42.059 0.060 0.000 1.103 103 L HN 0.593 nan 8.230 nan 0.000 0.468 104 G N -0.269 108.559 108.800 0.046 0.000 2.450 104 G HA2 -0.222 3.742 3.960 0.005 0.000 0.220 104 G HA3 -0.222 3.742 3.960 0.005 0.000 0.220 104 G C 1.592 176.497 174.900 0.007 0.000 1.130 104 G CA 0.904 46.017 45.100 0.023 0.000 0.760 104 G HN 0.339 nan 8.290 nan 0.000 0.557 105 S N -0.260 115.441 115.700 0.000 0.000 2.558 105 S HA 0.066 4.539 4.470 0.005 0.000 0.217 105 S C 1.758 176.358 174.600 -0.001 0.000 0.975 105 S CA 0.329 58.525 58.200 -0.006 0.000 0.912 105 S CB 0.091 63.282 63.200 -0.015 0.000 0.776 105 S HN 0.731 nan 8.310 nan 0.000 0.526 106 R N 0.387 120.890 120.500 0.005 0.000 2.629 106 R HA 0.274 4.617 4.340 0.005 0.000 0.408 106 R C -0.754 175.550 176.300 0.008 0.000 1.057 106 R CA -0.286 55.818 56.100 0.006 0.000 1.119 106 R CB 0.017 30.321 30.300 0.007 0.000 1.403 106 R HN -0.034 nan 8.270 nan 0.000 0.576 107 T N 1.356 115.916 114.554 0.009 0.000 2.855 107 T HA 0.275 4.628 4.350 0.005 0.000 0.281 107 T C 0.082 174.788 174.700 0.010 0.000 1.007 107 T CA -0.554 61.553 62.100 0.010 0.000 1.009 107 T CB 1.832 70.707 68.868 0.012 0.000 0.983 107 T HN 0.350 nan 8.240 nan 0.000 0.455 108 S N 1.637 117.345 115.700 0.014 0.000 2.576 108 S HA 0.111 4.584 4.470 0.005 0.000 0.272 108 S C 1.138 175.746 174.600 0.014 0.000 1.352 108 S CA -0.332 57.876 58.200 0.015 0.000 1.021 108 S CB 0.738 63.951 63.200 0.021 0.000 0.887 108 S HN 0.721 nan 8.310 nan 0.000 0.542 109 E N 0.851 121.057 120.200 0.011 0.000 2.152 109 E HA -0.041 4.312 4.350 0.005 0.000 0.192 109 E C 1.927 178.536 176.600 0.014 0.000 0.983 109 E CA 1.134 57.539 56.400 0.009 0.000 0.818 109 E CB -0.136 29.567 29.700 0.005 0.000 0.758 109 E HN 0.763 nan 8.360 nan 0.000 0.467 110 K N -0.252 120.160 120.400 0.020 0.000 2.009 110 K HA -0.156 4.167 4.320 0.005 0.000 0.210 110 K C 1.898 178.517 176.600 0.033 0.000 1.049 110 K CA 1.616 57.921 56.287 0.029 0.000 0.929 110 K CB -0.135 32.388 32.500 0.039 0.000 0.714 110 K HN 0.031 nan 8.250 nan 0.000 0.440 111 V N 1.687 121.621 119.914 0.033 0.000 2.295 111 V HA -0.255 3.868 4.120 0.005 0.000 0.246 111 V C 2.204 178.313 176.094 0.024 0.000 1.049 111 V CA 1.865 64.183 62.300 0.030 0.000 1.024 111 V CB -0.392 31.446 31.823 0.025 0.000 0.648 111 V HN 0.359 nan 8.190 nan 0.000 0.447 112 K N 0.236 120.648 120.400 0.019 0.000 2.026 112 K HA -0.178 4.145 4.320 0.005 0.000 0.208 112 K C 1.940 178.550 176.600 0.016 0.000 1.048 112 K CA 1.961 58.258 56.287 0.017 0.000 0.929 112 K CB -0.391 32.117 32.500 0.012 0.000 0.713 112 K HN 0.575 nan 8.250 nan 0.000 0.439 113 N N 0.734 119.443 118.700 0.014 0.000 2.223 113 N HA -0.171 4.572 4.740 0.005 0.000 0.185 113 N C 1.755 177.271 175.510 0.010 0.000 1.016 113 N CA 0.701 53.758 53.050 0.011 0.000 0.863 113 N CB 0.005 38.497 38.487 0.007 0.000 0.983 113 N HN 0.004 nan 8.380 nan 0.000 0.429 114 K N 1.789 122.198 120.400 0.015 0.000 2.057 114 K HA -0.024 4.299 4.320 0.005 0.000 0.207 114 K C 1.620 178.215 176.600 -0.009 0.000 1.049 114 K CA 1.117 57.412 56.287 0.012 0.000 0.931 114 K CB -0.370 32.149 32.500 0.032 0.000 0.714 114 K HN 0.148 nan 8.250 nan 0.000 0.440 115 I N 0.355 120.928 120.570 0.005 0.000 2.179 115 I HA -0.286 3.887 4.170 0.005 0.000 0.242 115 I C 2.080 178.185 176.117 -0.021 0.000 1.088 115 I CA 1.150 62.449 61.300 -0.002 0.000 1.357 115 I CB -0.199 37.817 38.000 0.027 0.000 1.051 115 I HN 0.110 nan 8.210 nan 0.000 0.409 116 L N 0.001 121.240 121.223 0.027 0.000 2.046 116 L HA -0.222 4.121 4.340 0.005 0.000 0.208 116 L C 2.529 179.445 176.870 0.076 0.000 1.077 116 L CA 1.394 56.294 54.840 0.100 0.000 0.747 116 L CB -0.743 41.372 42.059 0.093 0.000 0.896 116 L HN 0.277 nan 8.230 nan 0.000 0.432 117 E N 0.341 120.540 120.200 -0.001 0.000 2.049 117 E HA -0.249 4.104 4.350 0.005 0.000 0.198 117 E C 2.355 178.853 176.600 -0.170 0.000 1.007 117 E CA 1.418 57.795 56.400 -0.038 0.000 0.809 117 E CB -0.191 29.489 29.700 -0.034 0.000 0.749 117 E HN 0.462 nan 8.360 nan 0.000 0.450 118 L N 0.583 121.614 121.223 -0.319 0.000 1.994 118 L HA -0.225 4.118 4.340 0.005 0.000 0.208 118 L C 2.635 178.732 176.870 -1.289 0.000 1.071 118 L CA 0.905 55.270 54.840 -0.791 0.000 0.745 118 L CB -0.482 41.128 42.059 -0.749 0.000 0.892 118 L HN 0.187 nan 8.230 nan 0.000 0.431 119 L N -1.344 119.419 121.223 -0.765 0.000 2.013 119 L HA -0.318 4.025 4.340 0.005 0.000 0.212 119 L C 2.663 179.295 176.870 -0.396 0.000 1.073 119 L CA 1.649 56.265 54.840 -0.375 0.000 0.753 119 L CB -0.775 41.334 42.059 0.084 0.000 0.890 119 L HN 0.216 nan 8.230 nan 0.000 0.432 120 Y N 1.008 120.979 120.300 -0.549 0.000 2.128 120 Y HA -0.346 4.207 4.550 0.005 0.000 0.284 120 Y C 2.968 178.622 175.900 -0.410 0.000 1.154 120 Y CA 1.746 59.438 58.100 -0.680 0.000 1.149 120 Y CB -0.408 37.776 38.460 -0.460 0.000 0.976 120 Y HN 0.318 nan 8.280 nan 0.000 0.505 121 S N -0.782 114.671 115.700 -0.411 0.000 2.399 121 S HA -0.208 4.265 4.470 0.005 0.000 0.231 121 S C 1.802 176.264 174.600 -0.230 0.000 1.022 121 S CA 1.232 59.228 58.200 -0.339 0.000 0.983 121 S CB -1.062 61.994 63.200 -0.240 0.000 0.803 121 S HN 0.613 nan 8.310 nan 0.000 0.480 122 W N 2.757 123.939 121.300 -0.197 0.000 2.476 122 W HA 0.091 4.754 4.660 0.004 0.000 0.281 122 W C 2.964 179.345 176.519 -0.230 0.000 1.230 122 W CA 1.185 58.419 57.345 -0.185 0.000 1.287 122 W CB -1.819 27.569 29.460 -0.120 0.000 1.108 122 W HN 0.614 nan 8.180 nan 0.000 0.567 123 T N -1.741 112.738 114.554 -0.126 0.000 2.833 123 T HA -0.128 4.225 4.350 0.005 0.000 0.269 123 T C 1.772 176.329 174.700 -0.239 0.000 1.054 123 T CA 1.691 63.673 62.100 -0.196 0.000 1.135 123 T CB -0.768 67.910 68.868 -0.316 0.000 0.869 123 T HN -0.073 nan 8.240 nan 0.000 0.466 124 V N 1.295 120.997 119.914 -0.353 0.000 2.426 124 V HA 0.233 4.356 4.120 0.005 0.000 0.242 124 V C 3.071 179.080 176.094 -0.142 0.000 1.036 124 V CA 1.492 63.622 62.300 -0.283 0.000 1.044 124 V CB -1.167 30.421 31.823 -0.391 0.000 0.688 124 V HN 0.624 nan 8.190 nan 0.000 0.462 125 G N -0.300 108.440 108.800 -0.100 0.000 2.453 125 G HA2 0.033 3.996 3.960 0.005 0.000 0.215 125 G HA3 0.033 3.996 3.960 0.005 0.000 0.215 125 G C 0.782 175.644 174.900 -0.063 0.000 1.147 125 G CA 0.227 45.299 45.100 -0.046 0.000 0.802 125 G HN 0.462 nan 8.290 nan 0.000 0.535 126 L N 1.514 122.695 121.223 -0.069 0.000 2.637 126 L HA 0.293 4.636 4.340 0.005 0.000 0.241 126 L C -1.678 175.148 176.870 -0.073 0.000 1.398 126 L CA -1.326 53.449 54.840 -0.108 0.000 0.895 126 L CB 2.228 44.157 42.059 -0.216 0.000 1.183 126 L HN -0.052 nan 8.230 nan 0.000 0.497 127 P HA -0.110 nan 4.420 nan 0.000 0.234 127 P C 0.753 178.032 177.300 -0.034 0.000 1.167 127 P CA 1.005 64.078 63.100 -0.044 0.000 0.763 127 P CB 0.416 32.092 31.700 -0.039 0.000 0.835 128 E N -0.077 120.098 120.200 -0.042 0.000 2.478 128 E HA -0.008 4.345 4.350 0.005 0.000 0.194 128 E C 0.195 176.767 176.600 -0.047 0.000 1.045 128 E CA 0.145 56.524 56.400 -0.035 0.000 0.868 128 E CB 0.052 29.734 29.700 -0.029 0.000 0.885 128 E HN 0.314 nan 8.360 nan 0.000 0.505 129 E N 1.647 121.810 120.200 -0.063 0.000 1.892 129 E HA -0.012 4.341 4.350 0.005 0.000 0.271 129 E C 1.315 177.886 176.600 -0.049 0.000 1.146 129 E CA -0.008 56.346 56.400 -0.077 0.000 1.096 129 E CB 0.732 30.366 29.700 -0.109 0.000 1.155 129 E HN 0.133 nan 8.360 nan 0.000 0.458 130 V N -0.031 119.859 119.914 -0.039 0.000 2.515 130 V HA -0.249 3.874 4.120 0.005 0.000 0.250 130 V C 1.799 177.903 176.094 0.016 0.000 1.058 130 V CA 1.162 63.461 62.300 -0.002 0.000 1.064 130 V CB -0.410 31.417 31.823 0.008 0.000 0.675 130 V HN 0.239 nan 8.190 nan 0.000 0.461 131 K N 0.488 120.847 120.400 -0.069 0.000 2.147 131 K HA 0.049 4.372 4.320 0.005 0.000 0.205 131 K C 2.072 178.689 176.600 0.028 0.000 1.049 131 K CA 1.903 58.106 56.287 -0.140 0.000 0.936 131 K CB -0.395 31.670 32.500 -0.725 0.000 0.722 131 K HN 0.519 nan 8.250 nan 0.000 0.446 132 I N 0.948 121.535 120.570 0.027 0.000 2.226 132 I HA -0.269 3.905 4.170 0.005 0.000 0.245 132 I C 2.526 178.760 176.117 0.196 0.000 1.100 132 I CA 1.100 62.487 61.300 0.145 0.000 1.374 132 I CB -0.425 37.669 38.000 0.157 0.000 1.057 132 I HN 0.139 nan 8.210 nan 0.000 0.413 133 A N 0.398 123.303 122.820 0.141 0.000 1.898 133 A HA -0.252 4.071 4.320 0.005 0.000 0.216 133 A C 2.328 180.040 177.584 0.213 0.000 1.181 133 A CA 1.823 53.955 52.037 0.160 0.000 0.620 133 A CB -0.638 18.417 19.000 0.092 0.000 0.819 133 A HN 0.491 nan 8.150 nan 0.000 0.442 134 E N -0.055 120.265 120.200 0.201 0.000 2.077 134 E HA -0.146 4.207 4.350 0.005 0.000 0.193 134 E C 2.067 178.802 176.600 0.225 0.000 0.989 134 E CA 1.100 57.627 56.400 0.211 0.000 0.800 134 E CB -0.253 29.600 29.700 0.255 0.000 0.746 134 E HN 0.534 nan 8.360 nan 0.000 0.452 135 A N 0.023 123.022 122.820 0.299 0.000 1.930 135 A HA -0.180 4.143 4.320 0.005 0.000 0.217 135 A C 1.992 179.701 177.584 0.209 0.000 1.175 135 A CA 1.318 53.513 52.037 0.263 0.000 0.627 135 A CB -0.764 18.435 19.000 0.331 0.000 0.815 135 A HN 0.569 nan 8.150 nan 0.000 0.443 136 Y N 0.268 120.643 120.300 0.125 0.000 2.220 136 Y HA -0.158 4.395 4.550 0.005 0.000 0.291 136 Y C 2.556 178.507 175.900 0.085 0.000 1.129 136 Y CA 2.119 60.281 58.100 0.103 0.000 1.161 136 Y CB -0.286 38.243 38.460 0.114 0.000 0.997 136 Y HN 0.439 nan 8.280 nan 0.000 0.522 137 Q N 0.159 120.049 119.800 0.150 0.000 2.170 137 Q HA -0.225 4.119 4.340 0.005 0.000 0.203 137 Q C 2.340 178.332 176.000 -0.015 0.000 0.976 137 Q CA 2.175 58.013 55.803 0.059 0.000 0.858 137 Q CB -0.437 28.367 28.738 0.111 0.000 0.907 137 Q HN 0.595 nan 8.270 nan 0.000 0.433 138 M N -0.619 118.985 119.600 0.006 0.000 2.132 138 M HA -0.103 4.380 4.480 0.005 0.000 0.263 138 M C 1.698 177.969 176.300 -0.049 0.000 1.065 138 M CA 1.314 56.607 55.300 -0.013 0.000 1.122 138 M CB -0.061 32.542 32.600 0.004 0.000 1.365 138 M HN 0.411 nan 8.290 nan 0.000 0.411 139 L N -0.006 121.168 121.223 -0.081 0.000 2.046 139 L HA -0.253 4.090 4.340 0.005 0.000 0.208 139 L C 2.611 179.380 176.870 -0.167 0.000 1.077 139 L CA 1.334 56.103 54.840 -0.119 0.000 0.747 139 L CB -0.783 41.185 42.059 -0.151 0.000 0.896 139 L HN 0.330 nan 8.230 nan 0.000 0.432 140 K N 0.139 120.391 120.400 -0.246 0.000 2.097 140 K HA -0.191 4.132 4.320 0.005 0.000 0.205 140 K C 2.274 178.814 176.600 -0.100 0.000 1.050 140 K CA 1.016 57.183 56.287 -0.199 0.000 0.938 140 K CB 0.065 32.434 32.500 -0.218 0.000 0.718 140 K HN 0.084 nan 8.250 nan 0.000 0.442 141 K N 1.048 121.404 120.400 -0.074 0.000 2.057 141 K HA -0.162 4.162 4.320 0.005 0.000 0.207 141 K C 1.719 178.294 176.600 -0.042 0.000 1.049 141 K CA 1.513 57.774 56.287 -0.042 0.000 0.931 141 K CB 0.061 32.545 32.500 -0.026 0.000 0.714 141 K HN 0.335 nan 8.250 nan 0.000 0.440 142 Q N -1.193 118.577 119.800 -0.049 0.000 2.444 142 Q HA 0.059 4.402 4.340 0.005 0.000 0.206 142 Q C 0.831 176.802 176.000 -0.050 0.000 0.948 142 Q CA 0.542 56.319 55.803 -0.044 0.000 0.946 142 Q CB 0.465 29.179 28.738 -0.039 0.000 1.027 142 Q HN 0.541 nan 8.270 nan 0.000 0.513 143 G N 0.979 109.743 108.800 -0.060 0.000 2.157 143 G HA2 -0.288 3.675 3.960 0.005 0.000 0.248 143 G HA3 -0.288 3.675 3.960 0.005 0.000 0.248 143 G C 0.708 175.570 174.900 -0.063 0.000 0.979 143 G CA 0.313 45.378 45.100 -0.058 0.000 0.650 143 G HN 0.383 nan 8.290 nan 0.000 0.529 144 I N 0.145 120.673 120.570 -0.071 0.000 2.286 144 I HA -0.019 4.154 4.170 0.005 0.000 0.245 144 I C 1.449 177.515 176.117 -0.084 0.000 1.104 144 I CA 0.802 62.063 61.300 -0.065 0.000 1.397 144 I CB -0.101 37.867 38.000 -0.053 0.000 1.072 144 I HN 0.081 nan 8.210 nan 0.000 0.417 145 V N 3.039 122.867 119.914 -0.143 0.000 2.439 145 V HA 0.057 4.181 4.120 0.005 0.000 0.271 145 V C 0.409 176.438 176.094 -0.108 0.000 1.040 145 V CA 0.025 62.226 62.300 -0.164 0.000 1.002 145 V CB 0.525 32.123 31.823 -0.375 0.000 1.000 145 V HN 0.180 nan 8.190 nan 0.000 0.477 146 K N 0.000 120.358 120.400 -0.070 0.000 2.780 146 K HA 0.000 4.323 4.320 0.005 0.000 0.191 146 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 146 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543