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 1ghe_1_B DATA FIRST_RESID 3 DATA SEQUENCE HAQLRRVTAE SFAHYRHGLA QLLFETVHGG ASVGFXADLD XQQAYAWCDG DATA SEQUENCE LKADIAAGSL LLWVVAEDDN VLASAQLSLC QKPNGLNRAE VQKLXVLPSA DATA SEQUENCE RGRGLGRQLX DEVEQVAVKH KRGLLHLDTE AGSVAEAFYS ALAYTRVGEL DATA SEQUENCE PGYCATPDGR LHPTAIYFKT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.353 175.328 0.041 0.000 0.993 3 H CA 0.000 56.068 56.048 0.034 0.000 1.023 3 H CB 0.000 29.783 29.762 0.035 0.000 1.292 4 A N 4.151 126.852 122.820 -0.200 0.000 2.363 4 A HA 0.511 4.845 4.320 0.023 0.000 0.270 4 A C -0.235 177.166 177.584 -0.305 0.000 1.121 4 A CA -0.279 51.653 52.037 -0.176 0.000 0.800 4 A CB 0.832 19.781 19.000 -0.084 0.000 1.052 4 A HN 0.712 nan 8.150 nan 0.000 0.493 5 Q N 0.507 120.196 119.800 -0.185 0.000 2.389 5 Q HA 0.490 4.844 4.340 0.023 0.000 0.277 5 Q C -1.359 174.614 176.000 -0.045 0.000 1.082 5 Q CA -0.976 54.743 55.803 -0.141 0.000 0.810 5 Q CB 2.570 31.256 28.738 -0.086 0.000 1.374 5 Q HN 0.676 nan 8.270 nan 0.000 0.422 6 L N 2.400 123.614 121.223 -0.015 0.000 2.281 6 L HA 0.426 4.780 4.340 0.023 0.000 0.285 6 L C -1.174 175.743 176.870 0.079 0.000 1.074 6 L CA 0.260 55.117 54.840 0.029 0.000 0.817 6 L CB 0.316 42.390 42.059 0.026 0.000 1.168 6 L HN 0.465 nan 8.230 nan 0.000 0.434 7 R N 3.863 124.413 120.500 0.084 0.000 2.628 7 R HA 0.444 4.798 4.340 0.023 0.000 0.288 7 R C -0.921 175.446 176.300 0.112 0.000 0.980 7 R CA -1.031 55.122 56.100 0.089 0.000 0.891 7 R CB 1.524 31.836 30.300 0.021 0.000 1.188 7 R HN 0.635 nan 8.270 nan 0.000 0.450 8 R N 1.437 121.988 120.500 0.086 0.000 2.234 8 R HA 0.258 4.612 4.340 0.023 0.000 0.324 8 R C -0.687 175.523 176.300 -0.151 0.000 1.054 8 R CA -0.266 55.711 56.100 -0.206 0.000 0.912 8 R CB 0.643 30.829 30.300 -0.191 0.000 1.030 8 R HN 0.372 nan 8.270 nan 0.000 0.455 9 V N 5.244 125.038 119.914 -0.200 0.000 2.583 9 V HA 0.264 4.398 4.120 0.023 0.000 0.287 9 V C 0.631 176.720 176.094 -0.009 0.000 1.051 9 V CA 0.028 62.313 62.300 -0.025 0.000 1.010 9 V CB 1.107 32.939 31.823 0.015 0.000 0.988 9 V HN 1.049 nan 8.190 nan 0.000 0.478 10 T N 1.718 116.320 114.554 0.080 0.000 2.938 10 T HA 0.658 5.022 4.350 0.023 0.000 0.285 10 T C 1.160 175.918 174.700 0.097 0.000 1.028 10 T CA -0.081 62.047 62.100 0.047 0.000 1.005 10 T CB 1.853 70.745 68.868 0.039 0.000 1.157 10 T HN 0.665 nan 8.240 nan 0.000 0.550 11 A N 0.283 123.127 122.820 0.041 0.000 1.933 11 A HA -0.032 4.302 4.320 0.023 0.000 0.218 11 A C 2.036 179.668 177.584 0.079 0.000 1.175 11 A CA 1.700 53.756 52.037 0.032 0.000 0.628 11 A CB -1.060 17.927 19.000 -0.020 0.000 0.814 11 A HN 0.896 nan 8.150 nan 0.000 0.444 12 E N 0.246 120.484 120.200 0.063 0.000 2.152 12 E HA -0.083 4.281 4.350 0.023 0.000 0.192 12 E C 2.181 178.827 176.600 0.076 0.000 0.983 12 E CA 1.375 57.809 56.400 0.056 0.000 0.818 12 E CB -0.212 29.505 29.700 0.029 0.000 0.758 12 E HN 0.747 nan 8.360 nan 0.000 0.467 13 S N -0.627 115.139 115.700 0.111 0.000 2.548 13 S HA 0.054 4.538 4.470 0.023 0.000 0.215 13 S C 1.649 176.340 174.600 0.151 0.000 0.976 13 S CA -0.435 57.828 58.200 0.104 0.000 0.908 13 S CB -0.343 62.957 63.200 0.167 0.000 0.781 13 S HN 0.218 nan 8.310 nan 0.000 0.519 14 F N 3.273 123.275 119.950 0.085 0.000 2.091 14 F HA -0.111 4.430 4.527 0.022 0.000 0.299 14 F C 2.542 178.371 175.800 0.048 0.000 1.103 14 F CA 1.357 59.416 58.000 0.098 0.000 1.228 14 F CB -0.850 38.163 39.000 0.021 0.000 0.984 14 F HN 0.320 nan 8.300 nan 0.000 0.477 15 A N -0.900 122.002 122.820 0.138 0.000 1.958 15 A HA -0.353 3.981 4.320 0.023 0.000 0.221 15 A C 1.980 179.490 177.584 -0.123 0.000 1.178 15 A CA 2.230 54.280 52.037 0.021 0.000 0.642 15 A CB -1.428 17.601 19.000 0.048 0.000 0.816 15 A HN 0.694 nan 8.150 nan 0.000 0.453 16 H N -2.415 116.474 119.070 -0.300 0.000 2.457 16 H HA -0.050 4.520 4.556 0.024 0.000 0.294 16 H C 1.155 176.153 175.328 -0.549 0.000 1.064 16 H CA 1.731 57.510 56.048 -0.450 0.000 1.330 16 H CB -0.171 29.216 29.762 -0.625 0.000 1.395 16 H HN 0.648 nan 8.280 nan 0.000 0.541 17 Y N -1.144 118.995 120.300 -0.267 0.000 2.444 17 Y HA 0.170 4.735 4.550 0.025 0.000 0.249 17 Y C 2.441 178.120 175.900 -0.368 0.000 1.134 17 Y CA -0.099 57.807 58.100 -0.323 0.000 1.261 17 Y CB 0.265 38.550 38.460 -0.291 0.000 1.143 17 Y HN 0.034 nan 8.280 nan 0.000 0.523 18 R N 0.406 120.685 120.500 -0.368 0.000 2.112 18 R HA -0.250 4.104 4.340 0.023 0.000 0.242 18 R C 1.416 177.695 176.300 -0.034 0.000 1.137 18 R CA 2.455 58.379 56.100 -0.293 0.000 0.944 18 R CB -0.402 29.769 30.300 -0.216 0.000 0.857 18 R HN 0.465 nan 8.270 nan 0.000 0.435 19 H N -1.740 117.372 119.070 0.069 0.000 2.321 19 H HA -0.027 4.543 4.556 0.023 0.000 0.300 19 H C 2.005 177.347 175.328 0.024 0.000 1.087 19 H CA 1.165 57.297 56.048 0.140 0.000 1.319 19 H CB -0.223 29.588 29.762 0.082 0.000 1.379 19 H HN 0.493 nan 8.280 nan 0.000 0.501 20 G N 0.276 109.147 108.800 0.118 0.000 2.422 20 G HA2 -0.204 3.770 3.960 0.023 0.000 0.218 20 G HA3 -0.204 3.770 3.960 0.023 0.000 0.218 20 G C 1.599 176.536 174.900 0.063 0.000 1.146 20 G CA 0.638 45.781 45.100 0.071 0.000 0.769 20 G HN 0.234 nan 8.290 nan 0.000 0.547 21 L N 0.537 121.795 121.223 0.059 0.000 2.056 21 L HA -0.011 4.343 4.340 0.023 0.000 0.207 21 L C 3.384 180.371 176.870 0.196 0.000 1.078 21 L CA 0.977 55.896 54.840 0.133 0.000 0.749 21 L CB -0.322 41.787 42.059 0.082 0.000 0.901 21 L HN 0.298 nan 8.230 nan 0.000 0.433 22 A N -0.462 122.387 122.820 0.049 0.000 1.930 22 A HA -0.237 4.097 4.320 0.023 0.000 0.217 22 A C 2.203 179.726 177.584 -0.101 0.000 1.175 22 A CA 1.465 53.429 52.037 -0.122 0.000 0.627 22 A CB -0.402 18.147 19.000 -0.752 0.000 0.815 22 A HN 0.470 nan 8.150 nan 0.000 0.443 23 Q N -1.037 118.726 119.800 -0.060 0.000 2.119 23 Q HA -0.115 4.239 4.340 0.023 0.000 0.201 23 Q C 2.062 178.099 176.000 0.063 0.000 0.972 23 Q CA 1.336 57.136 55.803 -0.005 0.000 0.847 23 Q CB -0.347 28.388 28.738 -0.006 0.000 0.903 23 Q HN 0.583 nan 8.270 nan 0.000 0.433 24 L N 0.660 121.909 121.223 0.044 0.000 2.012 24 L HA -0.176 4.178 4.340 0.023 0.000 0.210 24 L C 2.046 178.900 176.870 -0.026 0.000 1.073 24 L CA 1.490 56.346 54.840 0.027 0.000 0.748 24 L CB -0.647 41.440 42.059 0.047 0.000 0.891 24 L HN 0.239 nan 8.230 nan 0.000 0.431 25 L N -1.264 119.908 121.223 -0.084 0.000 2.017 25 L HA -0.216 4.138 4.340 0.023 0.000 0.208 25 L C 2.334 179.085 176.870 -0.198 0.000 1.073 25 L CA 1.960 56.625 54.840 -0.292 0.000 0.745 25 L CB -0.871 40.833 42.059 -0.592 0.000 0.894 25 L HN 0.358 nan 8.230 nan 0.000 0.432 26 F N 0.382 120.200 119.950 -0.220 0.000 2.069 26 F HA -0.225 4.318 4.527 0.027 0.000 0.298 26 F C 2.431 178.221 175.800 -0.017 0.000 1.113 26 F CA 1.948 59.884 58.000 -0.106 0.000 1.214 26 F CB -0.160 38.809 39.000 -0.052 0.000 0.978 26 F HN 0.152 nan 8.300 nan 0.000 0.474 27 E N -0.365 119.936 120.200 0.168 0.000 2.110 27 E HA -0.148 4.216 4.350 0.023 0.000 0.193 27 E C 2.242 178.812 176.600 -0.050 0.000 0.988 27 E CA 1.711 58.156 56.400 0.075 0.000 0.804 27 E CB -0.849 28.904 29.700 0.089 0.000 0.745 27 E HN 0.409 nan 8.360 nan 0.000 0.458 28 T N 1.004 115.502 114.554 -0.094 0.000 2.812 28 T HA -0.058 4.306 4.350 0.023 0.000 0.264 28 T C 2.170 176.762 174.700 -0.179 0.000 1.042 28 T CA 0.973 62.998 62.100 -0.125 0.000 1.140 28 T CB -0.113 68.678 68.868 -0.129 0.000 0.870 28 T HN -0.034 nan 8.240 nan 0.000 0.445 29 V N 1.215 120.960 119.914 -0.282 0.000 2.358 29 V HA -0.139 3.995 4.120 0.023 0.000 0.246 29 V C 2.300 178.120 176.094 -0.455 0.000 1.047 29 V CA 1.450 63.523 62.300 -0.378 0.000 1.035 29 V CB -0.595 30.913 31.823 -0.526 0.000 0.658 29 V HN 0.560 nan 8.190 nan 0.000 0.452 30 H N 0.155 119.035 119.070 -0.316 0.000 2.547 30 H HA 0.062 4.632 4.556 0.024 0.000 0.272 30 H C 2.215 177.440 175.328 -0.171 0.000 0.989 30 H CA 1.026 56.899 56.048 -0.292 0.000 1.214 30 H CB -0.175 29.310 29.762 -0.462 0.000 1.389 30 H HN 0.489 nan 8.280 nan 0.000 0.577 31 G N -0.482 108.273 108.800 -0.075 0.000 2.920 31 G HA2 0.171 4.145 3.960 0.023 0.000 0.208 31 G HA3 0.171 4.145 3.960 0.023 0.000 0.208 31 G C 1.277 176.143 174.900 -0.058 0.000 1.159 31 G CA 0.518 45.588 45.100 -0.051 0.000 0.784 31 G HN 0.552 nan 8.290 nan 0.000 0.535 32 G N -1.500 107.250 108.800 -0.083 0.000 2.179 32 G HA2 0.145 4.120 3.960 0.023 0.000 0.220 32 G HA3 0.145 4.120 3.960 0.023 0.000 0.220 32 G C 0.474 175.335 174.900 -0.066 0.000 0.990 32 G CA 0.153 45.212 45.100 -0.069 0.000 0.646 32 G HN 1.251 nan 8.290 nan 0.000 0.517 33 A N 0.179 122.949 122.820 -0.082 0.000 2.340 33 A HA 0.730 5.064 4.320 0.023 0.000 0.268 33 A C 0.724 178.271 177.584 -0.062 0.000 1.100 33 A CA 0.664 52.663 52.037 -0.064 0.000 0.803 33 A CB 0.693 19.648 19.000 -0.076 0.000 1.043 33 A HN 0.953 nan 8.150 nan 0.000 0.488 34 S N 0.936 116.619 115.700 -0.029 0.000 2.473 34 S HA 0.368 4.852 4.470 0.023 0.000 0.312 34 S C 0.358 174.949 174.600 -0.016 0.000 1.087 34 S CA -0.197 57.991 58.200 -0.020 0.000 1.077 34 S CB 0.079 63.289 63.200 0.017 0.000 1.065 34 S HN 1.232 nan 8.310 nan 0.000 0.510 35 V N 0.183 120.079 119.914 -0.030 0.000 2.838 35 V HA 0.709 4.843 4.120 0.023 0.000 0.363 35 V C 0.992 177.056 176.094 -0.050 0.000 1.324 35 V CA -0.040 62.246 62.300 -0.022 0.000 1.220 35 V CB -0.393 31.404 31.823 -0.043 0.000 1.328 35 V HN 0.864 nan 8.190 nan 0.000 0.595 36 G N 0.292 108.996 108.800 -0.160 0.000 2.213 36 G HA2 -0.216 3.758 3.960 0.023 0.000 0.226 36 G HA3 -0.216 3.758 3.960 0.023 0.000 0.226 36 G C -0.294 174.092 174.900 -0.855 0.000 0.992 36 G CA 0.270 45.083 45.100 -0.479 0.000 0.632 36 G HN 0.544 nan 8.290 nan 0.000 0.511 40 D N 0.262 120.698 120.400 0.061 0.000 2.319 40 D HA 0.165 4.819 4.640 0.023 0.000 0.230 40 D C 0.506 176.878 176.300 0.120 0.000 1.094 40 D CA -0.184 53.870 54.000 0.091 0.000 0.856 40 D CB -0.275 40.564 40.800 0.065 0.000 0.915 40 D HN 0.381 nan 8.370 nan 0.000 0.517 41 L N 2.598 123.878 121.223 0.095 0.000 2.534 41 L HA 0.179 4.533 4.340 0.023 0.000 0.271 41 L C -0.288 176.743 176.870 0.268 0.000 1.178 41 L CA -0.031 54.861 54.840 0.085 0.000 0.907 41 L CB 0.224 42.187 42.059 -0.160 0.000 1.164 41 L HN 0.005 nan 8.230 nan 0.000 0.482 45 Q N 0.441 120.325 119.800 0.139 0.000 2.167 45 Q HA 0.014 4.368 4.340 0.023 0.000 0.202 45 Q C 1.683 177.711 176.000 0.046 0.000 0.970 45 Q CA 1.562 57.434 55.803 0.116 0.000 0.855 45 Q CB 0.050 28.849 28.738 0.102 0.000 0.911 45 Q HN 0.461 nan 8.270 nan 0.000 0.438 46 A N -0.327 122.473 122.820 -0.033 0.000 1.898 46 A HA -0.167 4.167 4.320 0.023 0.000 0.216 46 A C 1.647 179.260 177.584 0.048 0.000 1.181 46 A CA 1.135 53.106 52.037 -0.110 0.000 0.620 46 A CB -0.870 18.026 19.000 -0.173 0.000 0.819 46 A HN 0.577 nan 8.150 nan 0.000 0.442 47 Y N -0.242 120.145 120.300 0.145 0.000 2.293 47 Y HA -0.068 4.497 4.550 0.026 0.000 0.291 47 Y C 2.854 178.842 175.900 0.145 0.000 1.137 47 Y CA 0.711 58.895 58.100 0.139 0.000 1.202 47 Y CB -0.152 38.360 38.460 0.087 0.000 0.990 47 Y HN 0.361 nan 8.280 nan 0.000 0.537 48 A N -0.324 122.668 122.820 0.286 0.000 1.902 48 A HA -0.252 4.082 4.320 0.023 0.000 0.217 48 A C 1.893 179.626 177.584 0.248 0.000 1.181 48 A CA 1.589 53.763 52.037 0.227 0.000 0.623 48 A CB -1.298 17.828 19.000 0.210 0.000 0.818 48 A HN 0.752 nan 8.150 nan 0.000 0.443 49 W N 0.248 121.611 121.300 0.106 0.000 2.355 49 W HA -0.232 4.444 4.660 0.027 0.000 0.309 49 W C 2.266 178.866 176.519 0.135 0.000 1.206 49 W CA 1.675 59.102 57.345 0.135 0.000 1.284 49 W CB -0.872 28.641 29.460 0.088 0.000 1.145 49 W HN 0.339 nan 8.180 nan 0.000 0.502 50 C N 1.148 120.481 119.300 0.054 0.000 2.393 50 C HA -0.242 4.233 4.460 0.023 0.000 0.276 50 C C 2.344 177.324 174.990 -0.017 0.000 1.215 50 C CA 1.793 60.770 59.018 -0.068 0.000 1.743 50 C CB -1.318 26.561 27.740 0.231 0.000 2.044 50 C HN 0.372 nan 8.230 nan 0.000 0.464 51 D N 0.185 120.616 120.400 0.051 0.000 2.218 51 D HA -0.054 4.600 4.640 0.023 0.000 0.204 51 D C 2.215 178.418 176.300 -0.162 0.000 0.976 51 D CA 1.576 55.548 54.000 -0.047 0.000 0.853 51 D CB -0.689 40.128 40.800 0.027 0.000 0.939 51 D HN 0.633 nan 8.370 nan 0.000 0.481 52 G N 0.750 109.470 108.800 -0.133 0.000 2.422 52 G HA2 -0.159 3.816 3.960 0.023 0.000 0.218 52 G HA3 -0.159 3.816 3.960 0.023 0.000 0.218 52 G C 1.798 176.552 174.900 -0.244 0.000 1.140 52 G CA 0.135 45.153 45.100 -0.138 0.000 0.775 52 G HN 0.251 nan 8.290 nan 0.000 0.545 53 L N 0.056 121.052 121.223 -0.378 0.000 2.046 53 L HA -0.057 4.297 4.340 0.023 0.000 0.208 53 L C 2.739 179.319 176.870 -0.483 0.000 1.077 53 L CA 1.520 56.119 54.840 -0.401 0.000 0.747 53 L CB -0.396 41.416 42.059 -0.411 0.000 0.896 53 L HN 0.173 nan 8.230 nan 0.000 0.432 54 K N 0.902 120.827 120.400 -0.792 0.000 2.044 54 K HA -0.213 4.121 4.320 0.023 0.000 0.210 54 K C 2.036 178.385 176.600 -0.418 0.000 1.049 54 K CA 1.822 57.585 56.287 -0.872 0.000 0.927 54 K CB -0.431 31.518 32.500 -0.920 0.000 0.713 54 K HN 0.254 nan 8.250 nan 0.000 0.443 55 A N 0.720 123.362 122.820 -0.297 0.000 1.877 55 A HA -0.184 4.150 4.320 0.023 0.000 0.216 55 A C 1.804 179.298 177.584 -0.150 0.000 1.186 55 A CA 2.177 54.105 52.037 -0.181 0.000 0.620 55 A CB -0.839 18.084 19.000 -0.129 0.000 0.822 55 A HN 0.486 nan 8.150 nan 0.000 0.443 56 D N -0.237 120.070 120.400 -0.155 0.000 2.178 56 D HA -0.055 4.599 4.640 0.023 0.000 0.202 56 D C 1.768 177.997 176.300 -0.118 0.000 0.974 56 D CA 0.877 54.809 54.000 -0.113 0.000 0.841 56 D CB -0.262 40.481 40.800 -0.096 0.000 0.953 56 D HN 0.528 nan 8.370 nan 0.000 0.478 57 I N 0.860 121.333 120.570 -0.162 0.000 2.202 57 I HA -0.237 3.947 4.170 0.023 0.000 0.242 57 I C 2.401 178.450 176.117 -0.114 0.000 1.091 57 I CA 0.993 62.207 61.300 -0.143 0.000 1.368 57 I CB -0.244 37.655 38.000 -0.168 0.000 1.058 57 I HN -0.052 nan 8.210 nan 0.000 0.410 58 A N 0.774 123.517 122.820 -0.128 0.000 1.940 58 A HA -0.185 4.149 4.320 0.023 0.000 0.219 58 A C 2.412 179.957 177.584 -0.065 0.000 1.176 58 A CA 1.906 53.889 52.037 -0.091 0.000 0.631 58 A CB -0.822 18.118 19.000 -0.101 0.000 0.814 58 A HN 0.452 nan 8.150 nan 0.000 0.446 59 A N -1.900 120.880 122.820 -0.067 0.000 2.209 59 A HA 0.359 4.694 4.320 0.023 0.000 0.212 59 A C 1.980 179.545 177.584 -0.032 0.000 1.158 59 A CA 1.344 53.354 52.037 -0.045 0.000 0.742 59 A CB -1.069 17.905 19.000 -0.044 0.000 0.790 59 A HN 1.954 nan 8.150 nan 0.000 0.472 60 G N -0.860 107.916 108.800 -0.040 0.000 2.162 60 G HA2 -0.338 3.636 3.960 0.023 0.000 0.260 60 G HA3 -0.338 3.636 3.960 0.023 0.000 0.260 60 G C 1.189 176.074 174.900 -0.025 0.000 0.976 60 G CA 1.330 46.416 45.100 -0.025 0.000 0.655 60 G HN 1.514 nan 8.290 nan 0.000 0.533 61 S N -1.585 114.094 115.700 -0.034 0.000 2.486 61 S HA 0.556 5.040 4.470 0.023 0.000 0.220 61 S C 0.715 175.290 174.600 -0.041 0.000 1.011 61 S CA 0.857 59.042 58.200 -0.025 0.000 0.921 61 S CB 0.465 63.658 63.200 -0.013 0.000 0.785 61 S HN 1.099 nan 8.310 nan 0.000 0.517 62 L N 2.176 123.360 121.223 -0.064 0.000 2.341 62 L HA 0.616 4.970 4.340 0.023 0.000 0.278 62 L C -1.268 175.524 176.870 -0.131 0.000 1.005 62 L CA -0.891 53.906 54.840 -0.071 0.000 0.818 62 L CB 1.672 43.691 42.059 -0.067 0.000 1.259 62 L HN 0.246 nan 8.230 nan 0.000 0.418 63 L N 5.667 126.795 121.223 -0.157 0.000 2.322 63 L HA 0.603 4.957 4.340 0.023 0.000 0.281 63 L C -1.000 175.625 176.870 -0.408 0.000 1.014 63 L CA -0.841 53.767 54.840 -0.386 0.000 0.815 63 L CB 1.754 43.535 42.059 -0.465 0.000 1.247 63 L HN 0.505 nan 8.230 nan 0.000 0.421 64 L N 3.050 123.935 121.223 -0.564 0.000 2.386 64 L HA 0.679 5.033 4.340 0.023 0.000 0.271 64 L C -1.529 175.118 176.870 -0.371 0.000 0.993 64 L CA -0.049 54.644 54.840 -0.245 0.000 0.819 64 L CB 2.092 44.113 42.059 -0.063 0.000 1.294 64 L HN 0.456 nan 8.230 nan 0.000 0.414 65 W N 4.922 126.218 121.300 -0.005 0.000 2.962 65 W HA 0.773 5.449 4.660 0.025 0.000 0.341 65 W C -0.891 175.573 176.519 -0.091 0.000 1.155 65 W CA -0.853 56.463 57.345 -0.047 0.000 1.165 65 W CB 2.155 31.602 29.460 -0.021 0.000 1.435 65 W HN 0.536 nan 8.180 nan 0.000 0.546 66 V N -0.968 118.991 119.914 0.075 0.000 3.130 66 V HA 0.749 4.883 4.120 0.023 0.000 0.310 66 V C -1.282 174.784 176.094 -0.048 0.000 1.158 66 V CA -1.033 61.231 62.300 -0.059 0.000 1.029 66 V CB 1.435 33.072 31.823 -0.311 0.000 1.057 66 V HN 0.214 nan 8.190 nan 0.000 0.436 67 V N 2.112 121.999 119.914 -0.044 0.000 2.357 67 V HA 0.906 5.040 4.120 0.023 0.000 0.284 67 V C 0.431 176.500 176.094 -0.041 0.000 1.018 67 V CA 0.465 62.743 62.300 -0.037 0.000 0.841 67 V CB 0.906 32.712 31.823 -0.030 0.000 0.991 67 V HN 1.487 nan 8.190 nan 0.000 0.437 68 A N 4.279 127.082 122.820 -0.027 0.000 2.515 68 A HA 0.865 5.199 4.320 0.023 0.000 0.296 68 A C -0.668 176.946 177.584 0.050 0.000 1.094 68 A CA -0.738 51.317 52.037 0.031 0.000 0.718 68 A CB 1.576 20.639 19.000 0.105 0.000 1.307 68 A HN 0.752 nan 8.150 nan 0.000 0.408 69 E N 1.574 121.817 120.200 0.072 0.000 2.256 69 E HA 0.348 4.712 4.350 0.023 0.000 0.243 69 E C -0.700 175.973 176.600 0.121 0.000 0.925 69 E CA -0.562 55.885 56.400 0.078 0.000 0.748 69 E CB 0.861 30.595 29.700 0.057 0.000 1.206 69 E HN 0.726 nan 8.360 nan 0.000 0.428 70 D N 2.613 123.118 120.400 0.174 0.000 4.230 70 D HA -0.243 4.411 4.640 0.023 0.000 0.138 70 D C 0.494 176.956 176.300 0.270 0.000 0.772 70 D CA 2.274 56.411 54.000 0.227 0.000 1.136 70 D CB -0.701 40.193 40.800 0.158 0.000 0.547 70 D HN 0.594 nan 8.370 nan 0.000 0.537 71 D N 0.755 121.209 120.400 0.090 0.000 2.369 71 D HA 0.092 4.746 4.640 0.023 0.000 0.211 71 D C 0.531 176.823 176.300 -0.014 0.000 1.077 71 D CA -0.132 53.770 54.000 -0.162 0.000 0.842 71 D CB -1.022 39.512 40.800 -0.443 0.000 0.947 71 D HN 0.451 nan 8.370 nan 0.000 0.509 72 N N 0.805 119.534 118.700 0.049 0.000 2.408 72 N HA 0.194 4.948 4.740 0.023 0.000 0.257 72 N C -0.943 174.603 175.510 0.059 0.000 1.064 72 N CA -0.431 52.645 53.050 0.042 0.000 0.952 72 N CB 0.990 39.498 38.487 0.035 0.000 1.093 72 N HN -0.217 nan 8.380 nan 0.000 0.490 73 V N 6.207 126.153 119.914 0.053 0.000 2.368 73 V HA 0.099 4.233 4.120 0.023 0.000 0.266 73 V C 1.329 177.434 176.094 0.017 0.000 1.045 73 V CA -0.292 62.029 62.300 0.036 0.000 0.899 73 V CB 1.121 32.968 31.823 0.040 0.000 1.006 73 V HN 0.741 nan 8.190 nan 0.000 0.470 74 L N 3.775 125.000 121.223 0.004 0.000 2.307 74 L HA 0.439 4.793 4.340 0.023 0.000 0.211 74 L C 0.952 177.814 176.870 -0.015 0.000 1.099 74 L CA 0.929 55.766 54.840 -0.005 0.000 0.816 74 L CB 0.019 42.071 42.059 -0.012 0.000 0.952 74 L HN 0.765 nan 8.230 nan 0.000 0.455 75 A N -1.447 121.365 122.820 -0.014 0.000 2.586 75 A HA 0.680 5.014 4.320 0.023 0.000 0.290 75 A C -1.109 176.480 177.584 0.009 0.000 1.086 75 A CA -0.297 51.730 52.037 -0.016 0.000 0.665 75 A CB 1.806 20.784 19.000 -0.038 0.000 1.279 75 A HN -0.140 nan 8.150 nan 0.000 0.423 76 S N -1.300 114.421 115.700 0.034 0.000 2.565 76 S HA 0.886 5.370 4.470 0.023 0.000 0.269 76 S C -1.235 173.437 174.600 0.120 0.000 1.153 76 S CA 0.307 58.562 58.200 0.093 0.000 0.835 76 S CB 1.617 64.897 63.200 0.134 0.000 1.122 76 S HN 2.526 nan 8.310 nan 0.000 0.462 77 A N 2.069 125.009 122.820 0.201 0.000 2.594 77 A HA 0.810 5.144 4.320 0.023 0.000 0.295 77 A C -1.587 176.218 177.584 0.368 0.000 1.071 77 A CA -0.620 51.547 52.037 0.216 0.000 0.685 77 A CB 1.729 20.795 19.000 0.111 0.000 1.285 77 A HN 0.715 nan 8.150 nan 0.000 0.405 78 Q N -0.288 119.698 119.800 0.310 0.000 2.413 78 Q HA 0.688 5.042 4.340 0.023 0.000 0.276 78 Q C -1.751 174.426 176.000 0.293 0.000 1.099 78 Q CA -0.834 55.161 55.803 0.320 0.000 0.814 78 Q CB 2.961 31.828 28.738 0.217 0.000 1.379 78 Q HN 0.625 nan 8.270 nan 0.000 0.436 79 L N 0.980 122.386 121.223 0.305 0.000 2.372 79 L HA 0.467 4.822 4.340 0.023 0.000 0.274 79 L C -1.192 175.737 176.870 0.097 0.000 0.988 79 L CA -0.033 54.935 54.840 0.214 0.000 0.833 79 L CB 2.081 44.335 42.059 0.324 0.000 1.236 79 L HN 0.547 nan 8.230 nan 0.000 0.410 80 S N 5.931 121.667 115.700 0.059 0.000 2.410 80 S HA 0.547 5.031 4.470 0.023 0.000 0.304 80 S C -0.320 174.299 174.600 0.031 0.000 1.095 80 S CA -0.618 57.603 58.200 0.034 0.000 1.089 80 S CB -0.079 63.144 63.200 0.038 0.000 0.968 80 S HN 0.592 nan 8.310 nan 0.000 0.480 81 L N 4.779 126.011 121.223 0.015 0.000 2.360 81 L HA 0.295 4.649 4.340 0.023 0.000 0.276 81 L C 0.817 177.715 176.870 0.047 0.000 1.121 81 L CA -0.689 54.167 54.840 0.027 0.000 0.845 81 L CB 0.447 42.506 42.059 -0.000 0.000 1.143 81 L HN 0.650 nan 8.230 nan 0.000 0.452 82 C N 3.842 123.185 119.300 0.071 0.000 2.648 82 C HA 0.056 4.530 4.460 0.023 0.000 0.419 82 C C 1.378 176.400 174.990 0.054 0.000 1.352 82 C CA -0.214 58.846 59.018 0.071 0.000 1.816 82 C CB 0.041 27.833 27.740 0.088 0.000 2.598 82 C HN 0.901 nan 8.230 nan 0.000 0.598 83 Q N 2.109 121.935 119.800 0.043 0.000 2.247 83 Q HA 0.138 4.492 4.340 0.023 0.000 0.211 83 Q C 0.203 176.221 176.000 0.030 0.000 0.861 83 Q CA 0.076 55.900 55.803 0.035 0.000 0.949 83 Q CB 0.319 29.073 28.738 0.027 0.000 1.115 83 Q HN 0.693 nan 8.270 nan 0.000 0.507 84 K N 1.449 121.868 120.400 0.031 0.000 2.401 84 K HA 0.017 4.351 4.320 0.023 0.000 0.278 84 K C -1.881 174.732 176.600 0.022 0.000 1.018 84 K CA -1.234 55.067 56.287 0.024 0.000 0.981 84 K CB 0.516 33.029 32.500 0.022 0.000 0.933 84 K HN -0.165 nan 8.250 nan 0.000 0.477 85 P HA -0.219 nan 4.420 nan 0.000 0.217 85 P C 0.435 177.744 177.300 0.015 0.000 1.148 85 P CA 1.361 64.470 63.100 0.016 0.000 0.834 85 P CB 0.126 31.833 31.700 0.012 0.000 0.783 86 N N -1.588 117.119 118.700 0.012 0.000 2.230 86 N HA 0.078 4.832 4.740 0.023 0.000 0.202 86 N C 1.057 176.572 175.510 0.010 0.000 1.119 86 N CA 0.504 53.559 53.050 0.008 0.000 0.851 86 N CB -0.626 37.862 38.487 0.002 0.000 0.990 86 N HN 0.042 nan 8.380 nan 0.000 0.497 87 G N 0.074 108.885 108.800 0.018 0.000 3.651 87 G HA2 0.224 4.198 3.960 0.023 0.000 0.279 87 G HA3 0.224 4.198 3.960 0.023 0.000 0.279 87 G C 0.908 175.832 174.900 0.041 0.000 1.024 87 G CA -0.309 44.806 45.100 0.025 0.000 0.813 87 G HN 0.204 nan 8.290 nan 0.000 0.518 88 L N 0.088 121.335 121.223 0.039 0.000 2.549 88 L HA -0.010 4.344 4.340 0.023 0.000 0.229 88 L C 2.330 179.235 176.870 0.058 0.000 1.158 88 L CA 0.519 55.389 54.840 0.050 0.000 0.842 88 L CB -0.157 41.929 42.059 0.044 0.000 0.952 88 L HN 0.348 nan 8.230 nan 0.000 0.452 89 N N 1.038 119.768 118.700 0.049 0.000 2.463 89 N HA -0.055 4.699 4.740 0.023 0.000 0.181 89 N C 0.654 176.208 175.510 0.074 0.000 1.078 89 N CA -0.076 53.006 53.050 0.053 0.000 0.902 89 N CB 0.472 38.979 38.487 0.033 0.000 0.970 89 N HN 0.449 nan 8.380 nan 0.000 0.451 90 R N -0.355 120.197 120.500 0.086 0.000 2.892 90 R HA 0.795 5.149 4.340 0.023 0.000 0.265 90 R C -1.420 174.972 176.300 0.153 0.000 1.025 90 R CA -0.898 55.282 56.100 0.133 0.000 0.982 90 R CB 1.717 32.102 30.300 0.142 0.000 1.185 90 R HN -0.102 nan 8.270 nan 0.000 0.484 91 A N 0.716 123.646 122.820 0.183 0.000 2.574 91 A HA 0.405 4.739 4.320 0.023 0.000 0.297 91 A C -1.565 176.022 177.584 0.005 0.000 1.062 91 A CA -0.807 51.297 52.037 0.111 0.000 0.686 91 A CB 2.017 21.069 19.000 0.086 0.000 1.285 91 A HN 0.853 nan 8.150 nan 0.000 0.403 92 E N 1.283 121.415 120.200 -0.113 0.000 2.166 92 E HA 0.563 4.927 4.350 0.023 0.000 0.275 92 E C -1.212 175.304 176.600 -0.141 0.000 0.941 92 E CA -0.535 55.637 56.400 -0.379 0.000 0.784 92 E CB 1.503 30.976 29.700 -0.379 0.000 1.115 92 E HN 0.442 nan 8.360 nan 0.000 0.399 93 V N 5.282 125.110 119.914 -0.142 0.000 2.498 93 V HA 0.210 4.344 4.120 0.023 0.000 0.279 93 V C 0.062 176.141 176.094 -0.025 0.000 1.048 93 V CA -0.017 62.263 62.300 -0.034 0.000 0.967 93 V CB 0.975 32.766 31.823 -0.052 0.000 0.988 93 V HN 0.737 nan 8.190 nan 0.000 0.473 94 Q N 3.431 123.267 119.800 0.061 0.000 2.511 94 Q HA 0.509 4.863 4.340 0.023 0.000 0.289 94 Q C -0.824 175.264 176.000 0.148 0.000 1.021 94 Q CA -1.127 54.728 55.803 0.088 0.000 0.785 94 Q CB 1.546 30.343 28.738 0.099 0.000 1.472 94 Q HN 0.299 nan 8.270 nan 0.000 0.411 95 K N 0.008 120.498 120.400 0.150 0.000 3.035 95 K HA -0.198 4.136 4.320 0.023 0.000 0.262 95 K C -0.173 176.509 176.600 0.136 0.000 1.024 95 K CA 0.558 56.949 56.287 0.174 0.000 0.748 95 K CB -1.843 30.863 32.500 0.344 0.000 1.247 95 K HN 0.699 nan 8.250 nan 0.000 0.482 99 L N 5.578 126.773 121.223 -0.046 0.000 2.543 99 L HA 0.045 4.399 4.340 0.023 0.000 0.285 99 L C -1.146 175.701 176.870 -0.039 0.000 1.236 99 L CA -0.672 54.149 54.840 -0.032 0.000 0.871 99 L CB 0.645 42.696 42.059 -0.013 0.000 1.121 99 L HN 0.492 nan 8.230 nan 0.000 0.501 100 P HA -0.210 nan 4.420 nan 0.000 0.216 100 P C 1.501 178.784 177.300 -0.028 0.000 1.154 100 P CA 1.602 64.681 63.100 -0.036 0.000 0.865 100 P CB 0.138 31.823 31.700 -0.026 0.000 0.789 101 S N -1.413 114.276 115.700 -0.018 0.000 2.507 101 S HA 0.033 4.517 4.470 0.023 0.000 0.235 101 S C 1.720 176.310 174.600 -0.017 0.000 0.988 101 S CA 0.911 59.103 58.200 -0.014 0.000 0.944 101 S CB -0.851 62.346 63.200 -0.006 0.000 0.762 101 S HN 0.121 nan 8.310 nan 0.000 0.526 102 A N 0.699 123.505 122.820 -0.024 0.000 2.430 102 A HA 0.420 4.754 4.320 0.023 0.000 0.243 102 A C 0.840 178.401 177.584 -0.038 0.000 1.254 102 A CA -0.671 51.349 52.037 -0.027 0.000 0.914 102 A CB 0.103 19.088 19.000 -0.026 0.000 0.998 102 A HN 0.412 nan 8.150 nan 0.000 0.515 103 R N -1.105 119.368 120.500 -0.046 0.000 2.615 103 R HA 0.422 4.776 4.340 0.023 0.000 0.270 103 R C 1.196 177.472 176.300 -0.041 0.000 1.081 103 R CA 0.649 56.713 56.100 -0.059 0.000 1.154 103 R CB 0.214 30.471 30.300 -0.072 0.000 1.063 103 R HN 0.593 nan 8.270 nan 0.000 0.519 104 G N 0.957 109.734 108.800 -0.039 0.000 2.160 104 G HA2 -0.331 3.643 3.960 0.023 0.000 0.251 104 G HA3 -0.331 3.643 3.960 0.023 0.000 0.251 104 G C 0.554 175.447 174.900 -0.011 0.000 1.008 104 G CA 0.468 45.557 45.100 -0.019 0.000 0.724 104 G HN 0.634 nan 8.290 nan 0.000 0.514 105 R N -0.659 119.833 120.500 -0.014 0.000 2.437 105 R HA 0.427 4.781 4.340 0.023 0.000 0.257 105 R C 1.886 178.183 176.300 -0.005 0.000 0.927 105 R CA 0.586 56.680 56.100 -0.010 0.000 1.078 105 R CB 0.577 30.869 30.300 -0.014 0.000 1.161 105 R HN 1.200 nan 8.270 nan 0.000 0.529 106 G N 0.960 109.762 108.800 0.003 0.000 2.157 106 G HA2 -0.263 3.711 3.960 0.023 0.000 0.239 106 G HA3 -0.263 3.711 3.960 0.023 0.000 0.239 106 G C 0.727 175.635 174.900 0.012 0.000 0.982 106 G CA 0.001 45.110 45.100 0.015 0.000 0.650 106 G HN 0.207 nan 8.290 nan 0.000 0.527 107 L N 0.404 121.623 121.223 -0.007 0.000 2.056 107 L HA 0.085 4.439 4.340 0.023 0.000 0.207 107 L C 3.068 179.928 176.870 -0.016 0.000 1.078 107 L CA 1.784 56.611 54.840 -0.022 0.000 0.749 107 L CB -0.812 41.222 42.059 -0.040 0.000 0.901 107 L HN 0.339 nan 8.230 nan 0.000 0.433 108 G N -0.204 108.584 108.800 -0.020 0.000 2.421 108 G HA2 -0.276 3.698 3.960 0.023 0.000 0.216 108 G HA3 -0.276 3.698 3.960 0.023 0.000 0.216 108 G C 1.760 176.804 174.900 0.240 0.000 1.171 108 G CA 0.590 45.679 45.100 -0.018 0.000 0.775 108 G HN 0.233 nan 8.290 nan 0.000 0.543 109 R N 0.190 120.844 120.500 0.257 0.000 2.081 109 R HA -0.102 4.252 4.340 0.023 0.000 0.235 109 R C 2.588 178.904 176.300 0.027 0.000 1.131 109 R CA 1.846 58.011 56.100 0.108 0.000 0.960 109 R CB -0.342 29.974 30.300 0.027 0.000 0.856 109 R HN 0.545 nan 8.270 nan 0.000 0.436 110 Q N 0.385 120.190 119.800 0.009 0.000 2.084 110 Q HA -0.100 4.254 4.340 0.023 0.000 0.202 110 Q C 0.703 176.660 176.000 -0.071 0.000 0.978 110 Q CA 0.979 56.764 55.803 -0.029 0.000 0.844 110 Q CB -0.046 28.676 28.738 -0.027 0.000 0.898 110 Q HN 0.308 nan 8.270 nan 0.000 0.426 114 E N 1.661 121.743 120.200 -0.195 0.000 2.107 114 E HA -0.011 4.353 4.350 0.023 0.000 0.191 114 E C 1.927 178.300 176.600 -0.378 0.000 0.982 114 E CA 1.057 57.302 56.400 -0.258 0.000 0.809 114 E CB -0.046 29.442 29.700 -0.353 0.000 0.756 114 E HN 0.052 nan 8.360 nan 0.000 0.459 115 V N 1.121 120.697 119.914 -0.563 0.000 2.332 115 V HA -0.269 3.865 4.120 0.023 0.000 0.248 115 V C 2.031 178.043 176.094 -0.138 0.000 1.055 115 V CA 2.322 64.290 62.300 -0.553 0.000 1.038 115 V CB -0.507 31.066 31.823 -0.416 0.000 0.651 115 V HN 0.330 nan 8.190 nan 0.000 0.450 116 E N -0.551 119.609 120.200 -0.066 0.000 2.106 116 E HA -0.218 4.146 4.350 0.023 0.000 0.192 116 E C 2.344 178.962 176.600 0.030 0.000 0.984 116 E CA 1.026 57.434 56.400 0.014 0.000 0.806 116 E CB -0.141 29.569 29.700 0.016 0.000 0.750 116 E HN 0.666 nan 8.360 nan 0.000 0.458 117 Q N 0.318 120.125 119.800 0.012 0.000 2.079 117 Q HA -0.121 4.233 4.340 0.023 0.000 0.200 117 Q C 2.387 178.454 176.000 0.111 0.000 0.974 117 Q CA 1.233 57.064 55.803 0.048 0.000 0.840 117 Q CB 0.043 28.801 28.738 0.033 0.000 0.898 117 Q HN 0.183 nan 8.270 nan 0.000 0.430 118 V N 0.915 120.925 119.914 0.160 0.000 2.548 118 V HA -0.198 3.936 4.120 0.023 0.000 0.249 118 V C 2.258 178.553 176.094 0.335 0.000 1.055 118 V CA 1.526 64.011 62.300 0.308 0.000 1.065 118 V CB -0.824 31.304 31.823 0.508 0.000 0.681 118 V HN 0.338 nan 8.190 nan 0.000 0.462 119 A N -0.038 122.915 122.820 0.222 0.000 1.902 119 A HA -0.162 4.172 4.320 0.023 0.000 0.217 119 A C 2.381 180.078 177.584 0.189 0.000 1.181 119 A CA 2.040 54.194 52.037 0.195 0.000 0.623 119 A CB -0.635 18.446 19.000 0.134 0.000 0.818 119 A HN 0.340 nan 8.150 nan 0.000 0.443 120 V N 0.037 120.035 119.914 0.140 0.000 2.407 120 V HA -0.250 3.884 4.120 0.023 0.000 0.248 120 V C 2.343 178.500 176.094 0.104 0.000 1.055 120 V CA 2.287 64.649 62.300 0.103 0.000 1.049 120 V CB -0.624 31.241 31.823 0.070 0.000 0.662 120 V HN 0.556 nan 8.190 nan 0.000 0.455 121 K N -0.998 119.478 120.400 0.127 0.000 2.283 121 K HA -0.078 4.256 4.320 0.023 0.000 0.202 121 K C 1.560 178.152 176.600 -0.014 0.000 1.048 121 K CA 0.852 57.174 56.287 0.058 0.000 0.948 121 K CB -0.127 32.410 32.500 0.062 0.000 0.742 121 K HN 0.576 nan 8.250 nan 0.000 0.458 122 H N 0.933 120.046 119.070 0.073 0.000 2.537 122 H HA 0.127 4.698 4.556 0.024 0.000 0.295 122 H C -0.283 175.080 175.328 0.057 0.000 1.054 122 H CA 0.047 56.135 56.048 0.066 0.000 1.156 122 H CB 0.492 30.303 29.762 0.081 0.000 1.468 122 H HN -0.016 nan 8.280 nan 0.000 0.551 123 K N 0.835 121.307 120.400 0.119 0.000 3.077 123 K HA -0.181 4.153 4.320 0.023 0.000 0.264 123 K C -0.307 176.350 176.600 0.096 0.000 1.008 123 K CA 0.399 56.737 56.287 0.085 0.000 0.740 123 K CB -1.248 31.287 32.500 0.058 0.000 1.273 123 K HN 0.373 nan 8.250 nan 0.000 0.477 124 R N -0.395 120.174 120.500 0.116 0.000 2.346 124 R HA 0.377 4.731 4.340 0.023 0.000 0.311 124 R C 1.480 177.832 176.300 0.087 0.000 0.983 124 R CA 0.195 56.359 56.100 0.106 0.000 0.880 124 R CB 1.392 31.766 30.300 0.124 0.000 1.100 124 R HN 0.283 nan 8.270 nan 0.000 0.453 125 G N 1.433 110.278 108.800 0.075 0.000 2.939 125 G HA2 0.100 4.074 3.960 0.023 0.000 0.216 125 G HA3 0.100 4.074 3.960 0.023 0.000 0.216 125 G C -0.214 174.732 174.900 0.077 0.000 1.125 125 G CA 0.162 45.300 45.100 0.063 0.000 0.766 125 G HN 0.351 nan 8.290 nan 0.000 0.541 126 L N 1.060 122.342 121.223 0.098 0.000 2.409 126 L HA 0.658 5.012 4.340 0.023 0.000 0.272 126 L C -1.259 175.727 176.870 0.193 0.000 0.980 126 L CA -0.770 54.151 54.840 0.136 0.000 0.826 126 L CB 1.829 43.945 42.059 0.095 0.000 1.268 126 L HN -0.129 nan 8.230 nan 0.000 0.407 127 L N 5.625 126.985 121.223 0.228 0.000 2.329 127 L HA 0.661 5.015 4.340 0.023 0.000 0.279 127 L C -0.714 176.371 176.870 0.358 0.000 1.014 127 L CA -0.776 54.213 54.840 0.247 0.000 0.814 127 L CB 1.619 43.822 42.059 0.241 0.000 1.257 127 L HN 0.742 nan 8.230 nan 0.000 0.424 128 H N 2.664 121.850 119.070 0.193 0.000 2.985 128 H HA 0.844 5.413 4.556 0.022 0.000 0.360 128 H C -1.485 173.897 175.328 0.090 0.000 1.221 128 H CA -1.028 55.135 56.048 0.192 0.000 1.121 128 H CB 2.264 32.120 29.762 0.156 0.000 1.854 128 H HN 0.496 nan 8.280 nan 0.000 0.551 129 L N -1.127 120.122 121.223 0.044 0.000 2.999 129 L HA 0.538 4.892 4.340 0.023 0.000 0.274 129 L C -1.849 175.018 176.870 -0.005 0.000 1.044 129 L CA -0.863 53.916 54.840 -0.103 0.000 0.943 129 L CB 2.152 44.025 42.059 -0.310 0.000 1.522 129 L HN 0.895 nan 8.230 nan 0.000 0.400 130 D N -0.988 119.387 120.400 -0.041 0.000 2.756 130 D HA 0.627 5.281 4.640 0.023 0.000 0.226 130 D C -1.403 174.888 176.300 -0.016 0.000 1.186 130 D CA -0.263 53.720 54.000 -0.027 0.000 0.845 130 D CB 2.727 43.448 40.800 -0.132 0.000 1.610 130 D HN 0.754 nan 8.370 nan 0.000 0.465 131 T N -0.592 113.984 114.554 0.036 0.000 2.900 131 T HA 0.198 4.562 4.350 0.023 0.000 0.303 131 T C -1.135 173.613 174.700 0.081 0.000 1.142 131 T CA -0.646 61.498 62.100 0.073 0.000 1.007 131 T CB 1.844 70.790 68.868 0.130 0.000 1.156 131 T HN 0.489 nan 8.240 nan 0.000 0.490 132 E N 2.159 122.409 120.200 0.084 0.000 2.652 132 E HA 0.289 4.653 4.350 0.023 0.000 0.255 132 E C 0.121 176.772 176.600 0.086 0.000 0.952 132 E CA -0.266 56.191 56.400 0.095 0.000 0.947 132 E CB 0.357 30.122 29.700 0.108 0.000 0.912 132 E HN 0.717 nan 8.360 nan 0.000 0.489 133 A N 3.695 126.551 122.820 0.061 0.000 2.520 133 A HA 0.397 4.731 4.320 0.023 0.000 0.245 133 A C 1.278 178.866 177.584 0.008 0.000 1.072 133 A CA 0.555 52.614 52.037 0.037 0.000 0.761 133 A CB 0.008 19.006 19.000 -0.004 0.000 1.004 133 A HN 1.076 nan 8.150 nan 0.000 0.499 134 G N 1.410 110.226 108.800 0.028 0.000 2.199 134 G HA2 -0.203 3.771 3.960 0.023 0.000 0.254 134 G HA3 -0.203 3.771 3.960 0.023 0.000 0.254 134 G C 0.658 175.572 174.900 0.023 0.000 0.982 134 G CA 0.905 46.010 45.100 0.007 0.000 0.632 134 G HN 2.105 nan 8.290 nan 0.000 0.529 135 S N -0.561 115.164 115.700 0.042 0.000 2.624 135 S HA 0.586 5.070 4.470 0.023 0.000 0.263 135 S C 1.543 176.155 174.600 0.020 0.000 1.287 135 S CA 0.060 58.279 58.200 0.031 0.000 0.990 135 S CB 1.923 65.144 63.200 0.036 0.000 0.950 135 S HN 0.758 nan 8.310 nan 0.000 0.561 136 V N 1.553 121.463 119.914 -0.006 0.000 2.469 136 V HA -0.177 3.957 4.120 0.023 0.000 0.251 136 V C 2.907 178.985 176.094 -0.027 0.000 1.064 136 V CA 2.191 64.479 62.300 -0.019 0.000 1.066 136 V CB -1.801 29.993 31.823 -0.049 0.000 0.667 136 V HN 1.007 nan 8.190 nan 0.000 0.461 137 A N -0.604 122.186 122.820 -0.051 0.000 2.024 137 A HA -0.245 4.089 4.320 0.023 0.000 0.220 137 A C 2.199 179.793 177.584 0.016 0.000 1.164 137 A CA 1.781 53.769 52.037 -0.082 0.000 0.643 137 A CB -0.376 18.611 19.000 -0.022 0.000 0.806 137 A HN 0.623 nan 8.150 nan 0.000 0.451 138 E N -0.337 119.900 120.200 0.061 0.000 2.051 138 E HA -0.157 4.207 4.350 0.023 0.000 0.192 138 E C 2.378 179.007 176.600 0.048 0.000 0.991 138 E CA 1.097 57.550 56.400 0.088 0.000 0.799 138 E CB -0.294 29.519 29.700 0.188 0.000 0.748 138 E HN 0.630 nan 8.360 nan 0.000 0.449 139 A N 1.024 123.873 122.820 0.048 0.000 1.930 139 A HA -0.167 4.167 4.320 0.023 0.000 0.217 139 A C 1.957 179.538 177.584 -0.005 0.000 1.175 139 A CA 0.959 53.015 52.037 0.032 0.000 0.627 139 A CB -0.693 18.324 19.000 0.028 0.000 0.815 139 A HN 0.312 nan 8.150 nan 0.000 0.443 140 F N -0.453 119.375 119.950 -0.203 0.000 2.075 140 F HA -0.221 4.308 4.527 0.003 0.000 0.297 140 F C 2.135 177.723 175.800 -0.354 0.000 1.113 140 F CA 1.952 59.763 58.000 -0.314 0.000 1.218 140 F CB -0.508 38.205 39.000 -0.478 0.000 0.984 140 F HN 0.312 nan 8.300 nan 0.000 0.472 141 Y N -0.128 120.016 120.300 -0.260 0.000 2.242 141 Y HA -0.188 4.370 4.550 0.014 0.000 0.291 141 Y C 2.774 178.506 175.900 -0.280 0.000 1.137 141 Y CA 1.242 59.035 58.100 -0.512 0.000 1.181 141 Y CB -0.739 37.214 38.460 -0.844 0.000 0.989 141 Y HN 0.033 nan 8.280 nan 0.000 0.527 142 S N -0.094 115.574 115.700 -0.053 0.000 2.368 142 S HA -0.227 4.257 4.470 0.023 0.000 0.225 142 S C 2.273 176.873 174.600 0.000 0.000 1.030 142 S CA 1.039 59.291 58.200 0.087 0.000 0.999 142 S CB -0.528 62.752 63.200 0.132 0.000 0.844 142 S HN 0.530 nan 8.310 nan 0.000 0.459 143 A N 0.581 123.346 122.820 -0.092 0.000 2.015 143 A HA 0.078 4.412 4.320 0.023 0.000 0.219 143 A C 1.532 179.026 177.584 -0.151 0.000 1.163 143 A CA 0.967 52.932 52.037 -0.119 0.000 0.646 143 A CB -0.304 18.607 19.000 -0.147 0.000 0.806 143 A HN 0.385 nan 8.150 nan 0.000 0.448 144 L N -1.263 119.842 121.223 -0.197 0.000 2.645 144 L HA 0.395 4.749 4.340 0.023 0.000 0.234 144 L C 1.429 178.308 176.870 0.014 0.000 1.165 144 L CA 0.768 55.535 54.840 -0.122 0.000 0.944 144 L CB -0.639 41.300 42.059 -0.201 0.000 1.149 144 L HN 0.645 nan 8.230 nan 0.000 0.446 145 A N -2.741 120.076 122.820 -0.004 0.000 2.945 145 A HA -0.295 4.040 4.320 0.023 0.000 0.251 145 A C 0.126 177.638 177.584 -0.121 0.000 1.355 145 A CA 0.489 52.491 52.037 -0.058 0.000 0.905 145 A CB -2.790 16.144 19.000 -0.110 0.000 1.104 145 A HN 0.245 nan 8.150 nan 0.000 0.733 146 Y N 0.299 120.561 120.300 -0.064 0.000 2.304 146 Y HA 0.477 5.042 4.550 0.026 0.000 0.327 146 Y C 1.397 177.277 175.900 -0.033 0.000 1.209 146 Y CA 0.824 58.889 58.100 -0.058 0.000 1.299 146 Y CB 0.891 39.360 38.460 0.014 0.000 1.249 146 Y HN 0.298 nan 8.280 nan 0.000 0.519 147 T N 4.540 118.944 114.554 -0.249 0.000 2.799 147 T HA 0.307 4.671 4.350 0.023 0.000 0.286 147 T C -0.104 174.417 174.700 -0.298 0.000 0.973 147 T CA -0.800 61.083 62.100 -0.361 0.000 1.035 147 T CB 0.427 68.810 68.868 -0.807 0.000 0.932 147 T HN 0.423 nan 8.240 nan 0.000 0.469 148 R N 2.969 123.280 120.500 -0.314 0.000 2.265 148 R HA 0.352 4.706 4.340 0.023 0.000 0.314 148 R C 0.623 176.762 176.300 -0.268 0.000 1.053 148 R CA -0.262 55.453 56.100 -0.643 0.000 0.931 148 R CB 0.419 30.346 30.300 -0.621 0.000 1.024 148 R HN 0.483 nan 8.270 nan 0.000 0.457 149 V N 3.357 123.152 119.914 -0.198 0.000 2.426 149 V HA 0.268 4.402 4.120 0.023 0.000 0.242 149 V C 1.099 177.147 176.094 -0.077 0.000 1.036 149 V CA 1.489 63.776 62.300 -0.023 0.000 1.044 149 V CB 0.010 31.866 31.823 0.056 0.000 0.688 149 V HN 1.057 nan 8.190 nan 0.000 0.462 150 G N -0.793 107.928 108.800 -0.132 0.000 2.345 150 G HA2 0.254 4.229 3.960 0.023 0.000 0.285 150 G HA3 0.254 4.229 3.960 0.023 0.000 0.285 150 G C -1.677 173.162 174.900 -0.101 0.000 1.297 150 G CA -0.737 44.303 45.100 -0.100 0.000 0.875 150 G HN 0.168 nan 8.290 nan 0.000 0.506 151 E N -0.835 119.324 120.200 -0.069 0.000 2.221 151 E HA 0.665 5.029 4.350 0.023 0.000 0.268 151 E C -0.803 175.772 176.600 -0.042 0.000 0.933 151 E CA -0.740 55.624 56.400 -0.061 0.000 0.809 151 E CB 2.556 32.233 29.700 -0.038 0.000 1.190 151 E HN 0.329 nan 8.360 nan 0.000 0.406 152 L N 3.665 124.859 121.223 -0.048 0.000 2.319 152 L HA 0.410 4.764 4.340 0.023 0.000 0.281 152 L C -2.236 174.677 176.870 0.072 0.000 1.005 152 L CA -2.142 52.708 54.840 0.017 0.000 0.828 152 L CB 1.515 43.595 42.059 0.036 0.000 1.227 152 L HN 0.268 nan 8.230 nan 0.000 0.415 153 P HA 0.081 nan 4.420 nan 0.000 0.275 153 P C 0.615 177.984 177.300 0.114 0.000 1.228 153 P CA 0.289 63.437 63.100 0.080 0.000 0.786 153 P CB 1.256 32.986 31.700 0.050 0.000 0.927 154 G N 1.791 110.662 108.800 0.119 0.000 2.283 154 G HA2 -0.339 3.635 3.960 0.023 0.000 0.280 154 G HA3 -0.339 3.635 3.960 0.023 0.000 0.280 154 G C 0.500 175.476 174.900 0.127 0.000 1.029 154 G CA 0.547 45.711 45.100 0.107 0.000 0.840 154 G HN 0.597 nan 8.290 nan 0.000 0.505 155 Y N -0.052 120.268 120.300 0.032 0.000 2.184 155 Y HA 0.167 4.733 4.550 0.027 0.000 0.290 155 Y C 2.082 177.988 175.900 0.009 0.000 1.129 155 Y CA 1.677 59.790 58.100 0.021 0.000 1.144 155 Y CB 0.115 38.592 38.460 0.029 0.000 0.995 155 Y HN 0.841 nan 8.280 nan 0.000 0.513 156 C N -0.185 119.234 119.300 0.200 0.000 2.802 156 C HA 0.908 5.382 4.460 0.023 0.000 0.307 156 C C -0.174 174.834 174.990 0.030 0.000 1.222 156 C CA -1.223 57.843 59.018 0.080 0.000 1.580 156 C CB 0.664 28.506 27.740 0.170 0.000 2.119 156 C HN 0.509 nan 8.230 nan 0.000 0.479 157 A N 1.839 124.637 122.820 -0.037 0.000 2.305 157 A HA 0.770 5.104 4.320 0.023 0.000 0.322 157 A C 0.522 178.046 177.584 -0.101 0.000 1.187 157 A CA 0.125 52.114 52.037 -0.080 0.000 0.825 157 A CB 0.271 19.224 19.000 -0.079 0.000 1.164 157 A HN 1.444 nan 8.150 nan 0.000 0.498 158 T N 0.705 115.154 114.554 -0.175 0.000 2.802 158 T HA 0.282 4.646 4.350 0.023 0.000 0.305 158 T C -1.777 172.855 174.700 -0.114 0.000 1.053 158 T CA -0.855 61.155 62.100 -0.151 0.000 1.058 158 T CB 0.178 68.908 68.868 -0.230 0.000 0.988 158 T HN 0.327 nan 8.240 nan 0.000 0.539 159 P HA -0.121 nan 4.420 nan 0.000 0.217 159 P C 0.988 178.244 177.300 -0.072 0.000 1.148 159 P CA 1.375 64.421 63.100 -0.091 0.000 0.828 159 P CB -0.172 31.457 31.700 -0.119 0.000 0.783 160 D N -2.156 118.200 120.400 -0.074 0.000 2.363 160 D HA 0.069 4.723 4.640 0.023 0.000 0.226 160 D C 1.377 177.639 176.300 -0.063 0.000 1.020 160 D CA 0.769 54.734 54.000 -0.057 0.000 0.892 160 D CB -0.970 39.799 40.800 -0.052 0.000 0.900 160 D HN 0.244 nan 8.370 nan 0.000 0.531 161 G N -0.280 108.471 108.800 -0.081 0.000 2.176 161 G HA2 -0.276 3.698 3.960 0.023 0.000 0.232 161 G HA3 -0.276 3.698 3.960 0.023 0.000 0.232 161 G C 0.069 174.909 174.900 -0.100 0.000 0.986 161 G CA -0.404 44.650 45.100 -0.077 0.000 0.643 161 G HN 0.324 nan 8.290 nan 0.000 0.522 162 R N 0.398 120.802 120.500 -0.160 0.000 2.265 162 R HA 0.625 4.979 4.340 0.023 0.000 0.314 162 R C 0.854 176.999 176.300 -0.259 0.000 1.053 162 R CA -0.652 55.328 56.100 -0.200 0.000 0.931 162 R CB 0.453 30.607 30.300 -0.243 0.000 1.024 162 R HN 0.312 nan 8.270 nan 0.000 0.457 163 L N 4.273 125.438 121.223 -0.096 0.000 2.462 163 L HA 0.176 4.530 4.340 0.023 0.000 0.272 163 L C 0.468 177.423 176.870 0.141 0.000 1.166 163 L CA 0.634 55.471 54.840 -0.006 0.000 0.880 163 L CB 0.130 42.205 42.059 0.027 0.000 1.142 163 L HN 0.560 nan 8.230 nan 0.000 0.473 164 H N 3.057 122.151 119.070 0.039 0.000 2.946 164 H HA 0.416 4.992 4.556 0.032 0.000 0.365 164 H C -2.391 172.980 175.328 0.072 0.000 1.197 164 H CA -2.143 53.932 56.048 0.045 0.000 1.131 164 H CB 2.592 32.377 29.762 0.038 0.000 1.849 164 H HN 0.350 nan 8.280 nan 0.000 0.555 165 P HA 0.087 nan 4.420 nan 0.000 0.279 165 P C -0.708 176.639 177.300 0.079 0.000 1.252 165 P CA -0.327 62.833 63.100 0.100 0.000 0.811 165 P CB 1.073 32.791 31.700 0.029 0.000 1.035 166 T N 0.371 114.926 114.554 0.001 0.000 2.918 166 T HA 0.703 5.067 4.350 0.023 0.000 0.286 166 T C -1.009 173.623 174.700 -0.114 0.000 1.026 166 T CA -0.548 61.492 62.100 -0.100 0.000 1.031 166 T CB 0.295 68.912 68.868 -0.418 0.000 1.046 166 T HN 0.335 nan 8.240 nan 0.000 0.479 167 A N 4.391 127.188 122.820 -0.039 0.000 2.304 167 A HA 0.748 5.082 4.320 0.023 0.000 0.323 167 A C -0.406 177.176 177.584 -0.002 0.000 1.195 167 A CA -0.680 51.345 52.037 -0.021 0.000 0.826 167 A CB 0.283 19.340 19.000 0.096 0.000 1.184 167 A HN 0.851 nan 8.150 nan 0.000 0.496 168 I N 2.214 122.729 120.570 -0.092 0.000 2.353 168 I HA 0.389 4.573 4.170 0.023 0.000 0.293 168 I C -0.951 175.122 176.117 -0.073 0.000 0.992 168 I CA -0.180 61.107 61.300 -0.022 0.000 1.268 168 I CB 0.925 38.909 38.000 -0.027 0.000 1.387 168 I HN 0.648 nan 8.210 nan 0.000 0.478 169 Y N 5.924 126.250 120.300 0.044 0.000 2.536 169 Y HA 0.642 5.193 4.550 0.002 0.000 0.347 169 Y C -0.329 175.711 175.900 0.233 0.000 1.000 169 Y CA -0.759 57.383 58.100 0.070 0.000 1.051 169 Y CB 2.127 40.554 38.460 -0.054 0.000 1.259 169 Y HN 0.457 nan 8.280 nan 0.000 0.468 170 F N -0.377 119.767 119.950 0.323 0.000 2.662 170 F HA 0.799 5.342 4.527 0.028 0.000 0.312 170 F C -1.778 174.095 175.800 0.123 0.000 1.113 170 F CA -1.358 56.796 58.000 0.257 0.000 0.951 170 F CB 2.090 41.173 39.000 0.138 0.000 1.344 170 F HN 0.310 nan 8.300 nan 0.000 0.462 171 K N 1.176 121.647 120.400 0.120 0.000 2.535 171 K HA 0.455 4.789 4.320 0.023 0.000 0.251 171 K C -1.702 174.955 176.600 0.096 0.000 0.942 171 K CA -0.505 55.647 56.287 -0.224 0.000 0.798 171 K CB 2.359 34.354 32.500 -0.841 0.000 1.267 171 K HN 0.902 nan 8.250 nan 0.000 0.434 172 T N 4.891 119.523 114.554 0.130 0.000 2.743 172 T HA 0.309 4.673 4.350 0.023 0.000 0.293 172 T C 0.377 175.094 174.700 0.027 0.000 0.945 172 T CA -0.450 61.724 62.100 0.123 0.000 1.030 172 T CB 0.242 69.199 68.868 0.148 0.000 0.912 172 T HN 0.363 nan 8.240 nan 0.000 0.483 173 L N 0.000 121.242 121.223 0.031 0.000 2.949 173 L HA 0.000 4.354 4.340 0.023 0.000 0.249 173 L CA 0.000 54.847 54.840 0.012 0.000 0.813 173 L CB 0.000 42.078 42.059 0.032 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502