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 3dwt_1_G DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.852 176.094 -0.403 0.000 1.182 2 V CA 0.000 62.029 62.300 -0.451 0.000 1.235 2 V CB 0.000 31.494 31.823 -0.548 0.000 1.184 3 Q N 0.988 120.642 119.800 -0.244 0.000 2.394 3 Q HA 0.865 5.206 4.340 0.001 0.000 0.273 3 Q C -1.706 174.228 176.000 -0.110 0.000 1.089 3 Q CA -1.009 54.721 55.803 -0.121 0.000 0.812 3 Q CB 2.996 31.704 28.738 -0.050 0.000 1.353 3 Q HN 0.781 nan 8.270 nan 0.000 0.438 4 L N 1.984 123.181 121.223 -0.044 0.000 2.333 4 L HA 0.594 4.935 4.340 0.001 0.000 0.280 4 L C -0.822 176.052 176.870 0.006 0.000 1.004 4 L CA -1.237 53.583 54.840 -0.033 0.000 0.820 4 L CB 2.049 44.090 42.059 -0.031 0.000 1.247 4 L HN 0.501 nan 8.230 nan 0.000 0.416 5 V N 2.298 122.212 119.914 -0.000 0.000 2.472 5 V HA 0.324 4.445 4.120 0.001 0.000 0.290 5 V C -0.144 175.984 176.094 0.056 0.000 1.037 5 V CA -0.691 61.625 62.300 0.027 0.000 0.908 5 V CB 1.703 33.533 31.823 0.012 0.000 0.985 5 V HN 0.704 nan 8.190 nan 0.000 0.454 6 E N 3.031 123.286 120.200 0.093 0.000 2.114 6 E HA 0.626 4.977 4.350 0.001 0.000 0.266 6 E C 0.109 176.793 176.600 0.140 0.000 0.896 6 E CA -0.124 56.375 56.400 0.166 0.000 0.750 6 E CB 1.580 31.409 29.700 0.214 0.000 1.121 6 E HN 0.911 nan 8.360 nan 0.000 0.413 7 S N 1.833 117.619 115.700 0.144 0.000 2.713 7 S HA 0.791 5.261 4.470 0.001 0.000 0.277 7 S C 0.769 175.399 174.600 0.050 0.000 1.168 7 S CA 0.003 58.249 58.200 0.077 0.000 0.994 7 S CB 0.609 63.843 63.200 0.057 0.000 1.054 7 S HN 0.660 nan 8.310 nan 0.000 0.555 8 G N -1.517 107.279 108.800 -0.007 0.000 2.855 8 G HA2 0.530 4.490 3.960 0.001 0.000 0.352 8 G HA3 0.530 4.490 3.960 0.001 0.000 0.352 8 G C 0.677 175.532 174.900 -0.075 0.000 1.415 8 G CA 0.198 45.259 45.100 -0.066 0.000 0.871 8 G HN 2.883 nan 8.290 nan 0.000 0.543 9 G N -2.244 106.479 108.800 -0.129 0.000 2.440 9 G HA2 0.615 4.576 3.960 0.001 0.000 0.684 9 G HA3 0.615 4.576 3.960 0.001 0.000 0.684 9 G C 0.739 175.581 174.900 -0.098 0.000 1.309 9 G CA 0.848 45.876 45.100 -0.121 0.000 0.931 9 G HN 3.201 nan 8.290 nan 0.000 0.612 10 G N -1.633 107.117 108.800 -0.083 0.000 2.353 10 G HA2 0.605 4.566 3.960 0.001 0.000 0.424 10 G HA3 0.605 4.566 3.960 0.001 0.000 0.424 10 G C -0.153 174.710 174.900 -0.060 0.000 1.320 10 G CA 0.574 45.637 45.100 -0.062 0.000 0.995 10 G HN 2.577 nan 8.290 nan 0.000 0.580 11 S N -1.309 114.365 115.700 -0.043 0.000 2.489 11 S HA 0.831 5.302 4.470 0.001 0.000 0.291 11 S C -0.203 174.372 174.600 -0.041 0.000 1.151 11 S CA -0.026 58.153 58.200 -0.035 0.000 1.082 11 S CB 1.850 65.039 63.200 -0.018 0.000 1.019 11 S HN 2.141 nan 8.310 nan 0.000 0.492 12 V N 2.192 122.080 119.914 -0.042 0.000 3.141 12 V HA 0.569 4.690 4.120 0.001 0.000 0.312 12 V C -1.025 175.052 176.094 -0.029 0.000 1.157 12 V CA -0.946 61.328 62.300 -0.044 0.000 1.041 12 V CB 2.252 34.035 31.823 -0.066 0.000 1.071 12 V HN 1.083 nan 8.190 nan 0.000 0.441 13 Q N 1.829 121.613 119.800 -0.026 0.000 2.235 13 Q HA 0.707 5.047 4.340 0.001 0.000 0.250 13 Q C 0.002 175.993 176.000 -0.014 0.000 0.909 13 Q CA -0.118 55.675 55.803 -0.016 0.000 0.910 13 Q CB 1.585 30.313 28.738 -0.016 0.000 1.223 13 Q HN 1.151 nan 8.270 nan 0.000 0.432 14 A N 2.184 125.001 122.820 -0.005 0.000 2.584 14 A HA 0.329 4.649 4.320 0.001 0.000 0.239 14 A C 1.142 178.724 177.584 -0.004 0.000 1.043 14 A CA 1.028 53.066 52.037 0.001 0.000 0.756 14 A CB -0.828 18.176 19.000 0.007 0.000 0.963 14 A HN 1.241 nan 8.150 nan 0.000 0.511 15 G N 1.612 110.411 108.800 -0.002 0.000 2.234 15 G HA2 -0.012 3.948 3.960 0.001 0.000 0.235 15 G HA3 -0.012 3.948 3.960 0.001 0.000 0.235 15 G C 1.066 175.953 174.900 -0.021 0.000 0.997 15 G CA 0.483 45.579 45.100 -0.007 0.000 0.623 15 G HN 2.032 nan 8.290 nan 0.000 0.514 16 G N -0.028 108.754 108.800 -0.029 0.000 2.651 16 G HA2 0.549 4.509 3.960 0.001 0.000 0.260 16 G HA3 0.549 4.509 3.960 0.001 0.000 0.260 16 G C 0.398 175.257 174.900 -0.069 0.000 1.216 16 G CA 1.131 46.203 45.100 -0.046 0.000 0.913 16 G HN 1.146 nan 8.290 nan 0.000 0.535 17 S N -1.635 114.013 115.700 -0.087 0.000 2.745 17 S HA 0.821 5.292 4.470 0.001 0.000 0.292 17 S C -0.699 173.805 174.600 -0.160 0.000 1.127 17 S CA -0.724 57.401 58.200 -0.126 0.000 1.007 17 S CB 0.763 63.897 63.200 -0.111 0.000 1.165 17 S HN 0.732 nan 8.310 nan 0.000 0.544 18 L N 1.176 122.272 121.223 -0.213 0.000 3.546 18 L HA 0.341 4.681 4.340 0.001 0.000 0.258 18 L C -1.357 175.330 176.870 -0.305 0.000 0.984 18 L CA -0.314 54.382 54.840 -0.241 0.000 1.078 18 L CB 1.421 43.317 42.059 -0.271 0.000 1.801 18 L HN 0.773 nan 8.230 nan 0.000 0.497 19 R N 4.652 124.999 120.500 -0.254 0.000 2.337 19 R HA 0.644 4.985 4.340 0.001 0.000 0.319 19 R C -1.368 174.769 176.300 -0.271 0.000 0.954 19 R CA -0.566 55.376 56.100 -0.264 0.000 0.840 19 R CB 1.131 31.331 30.300 -0.168 0.000 1.164 19 R HN 0.553 nan 8.270 nan 0.000 0.472 20 L N 1.994 122.968 121.223 -0.415 0.000 2.375 20 L HA 0.420 4.760 4.340 0.001 0.000 0.271 20 L C 0.283 177.049 176.870 -0.174 0.000 1.107 20 L CA -0.270 54.318 54.840 -0.421 0.000 0.806 20 L CB 1.746 43.245 42.059 -0.932 0.000 1.146 20 L HN 0.537 nan 8.230 nan 0.000 0.447 21 S N 1.125 116.897 115.700 0.119 0.000 2.549 21 S HA 0.607 5.078 4.470 0.001 0.000 0.280 21 S C -1.489 173.365 174.600 0.424 0.000 1.109 21 S CA -0.518 57.851 58.200 0.283 0.000 0.905 21 S CB 1.742 65.012 63.200 0.117 0.000 1.081 21 S HN 0.707 nan 8.310 nan 0.000 0.477 22 c N 3.219 122.024 118.600 0.341 0.000 2.551 22 c HA 0.818 5.389 4.570 0.001 0.000 0.332 22 c C -0.658 173.461 174.090 0.048 0.000 1.139 22 c CA -0.045 56.373 56.329 0.147 0.000 1.328 22 c CB 0.485 42.956 42.510 -0.064 0.000 1.903 22 c HN 0.894 nan 8.230 nan 0.000 0.459 23 T N 4.492 119.044 114.554 -0.003 0.000 2.824 23 T HA 0.682 5.032 4.350 0.001 0.000 0.282 23 T C -0.108 174.538 174.700 -0.089 0.000 0.993 23 T CA -0.178 61.881 62.100 -0.070 0.000 0.967 23 T CB 1.553 70.379 68.868 -0.071 0.000 0.960 23 T HN 1.057 nan 8.240 nan 0.000 0.441 24 A N 2.613 125.349 122.820 -0.140 0.000 2.309 24 A HA 0.658 4.978 4.320 0.001 0.000 0.290 24 A C 0.521 178.012 177.584 -0.155 0.000 1.206 24 A CA -0.435 51.522 52.037 -0.134 0.000 0.850 24 A CB 0.357 19.319 19.000 -0.063 0.000 1.118 24 A HN 0.682 nan 8.150 nan 0.000 0.523 25 S N 2.146 117.763 115.700 -0.138 0.000 2.638 25 S HA 0.636 5.106 4.470 0.001 0.000 0.298 25 S C 0.643 175.177 174.600 -0.110 0.000 1.111 25 S CA 0.269 58.403 58.200 -0.110 0.000 1.027 25 S CB 0.765 63.917 63.200 -0.079 0.000 1.064 25 S HN 2.371 nan 8.310 nan 0.000 0.525 26 G N 1.617 110.371 108.800 -0.077 0.000 2.644 26 G HA2 0.235 4.196 3.960 0.001 0.000 0.326 26 G HA3 0.235 4.196 3.960 0.001 0.000 0.326 26 G C 0.395 175.261 174.900 -0.058 0.000 0.090 26 G CA 0.349 45.415 45.100 -0.056 0.000 1.192 26 G HN 1.228 nan 8.290 nan 0.000 0.561 27 G N 0.798 109.577 108.800 -0.034 0.000 2.772 27 G HA2 0.872 4.833 3.960 0.001 0.000 0.284 27 G HA3 0.872 4.833 3.960 0.001 0.000 0.284 27 G C -0.457 174.463 174.900 0.033 0.000 1.217 27 G CA 0.457 45.555 45.100 -0.004 0.000 0.831 27 G HN 1.238 nan 8.290 nan 0.000 0.523 32 Y N 3.615 123.946 120.300 0.050 0.000 2.184 32 Y HA -0.021 4.529 4.550 0.001 0.000 0.290 32 Y C 2.574 178.570 175.900 0.159 0.000 1.129 32 Y CA 2.805 60.891 58.100 -0.024 0.000 1.144 32 Y CB -0.465 37.943 38.460 -0.087 0.000 0.995 32 Y HN 0.803 nan 8.280 nan 0.000 0.513 33 S N -1.961 113.848 115.700 0.181 0.000 2.520 33 S HA -0.178 4.292 4.470 0.001 0.000 0.249 33 S C 1.576 176.218 174.600 0.070 0.000 0.983 33 S CA 1.515 59.775 58.200 0.099 0.000 0.958 33 S CB -0.977 62.284 63.200 0.102 0.000 0.750 33 S HN 0.477 nan 8.310 nan 0.000 0.527 34 T N 1.140 115.788 114.554 0.156 0.000 3.081 34 T HA 0.323 4.673 4.350 0.001 0.000 0.255 34 T C -0.090 174.591 174.700 -0.032 0.000 1.113 34 T CA 0.168 62.310 62.100 0.071 0.000 1.082 34 T CB -0.239 68.676 68.868 0.078 0.000 0.939 34 T HN 0.358 nan 8.240 nan 0.000 0.506 35 F N 1.311 121.136 119.950 -0.207 0.000 2.440 35 F HA 0.586 5.113 4.527 0.000 0.000 0.328 35 F C 0.639 176.297 175.800 -0.237 0.000 1.070 35 F CA -1.492 56.373 58.000 -0.226 0.000 1.011 35 F CB 1.222 40.044 39.000 -0.297 0.000 1.226 35 F HN -0.265 nan 8.300 nan 0.000 0.491 36 S N 2.102 117.788 115.700 -0.023 0.000 2.473 36 S HA 0.791 5.262 4.470 0.001 0.000 0.307 36 S C -0.824 173.921 174.600 0.241 0.000 1.094 36 S CA -0.602 57.544 58.200 -0.090 0.000 1.070 36 S CB 1.088 63.921 63.200 -0.611 0.000 1.019 36 S HN 0.358 nan 8.310 nan 0.000 0.480 37 L N 1.806 123.194 121.223 0.274 0.000 2.341 37 L HA 0.943 5.283 4.340 0.001 0.000 0.267 37 L C 0.374 177.418 176.870 0.290 0.000 1.009 37 L CA -0.504 54.511 54.840 0.292 0.000 0.819 37 L CB 2.094 44.207 42.059 0.090 0.000 1.323 37 L HN 0.784 nan 8.230 nan 0.000 0.425 38 G N 0.238 109.010 108.800 -0.046 0.000 2.766 38 G HA2 0.476 4.436 3.960 0.001 0.000 0.297 38 G HA3 0.476 4.436 3.960 0.001 0.000 0.297 38 G C -2.410 172.349 174.900 -0.235 0.000 1.431 38 G CA -0.519 44.513 45.100 -0.113 0.000 1.042 38 G HN 0.379 nan 8.290 nan 0.000 0.542 39 W N 1.236 122.526 121.300 -0.016 0.000 2.351 39 W HA 0.705 5.365 4.660 0.001 0.000 0.311 39 W C -0.516 176.018 176.519 0.024 0.000 1.168 39 W CA -0.381 57.040 57.345 0.127 0.000 1.200 39 W CB 1.244 30.836 29.460 0.221 0.000 1.221 39 W HN 0.293 nan 8.180 nan 0.000 0.519 40 F N 2.059 122.198 119.950 0.315 0.000 2.594 40 F HA 0.693 5.220 4.527 0.001 0.000 0.335 40 F C 0.398 176.333 175.800 0.225 0.000 1.058 40 F CA -1.564 56.587 58.000 0.251 0.000 0.981 40 F CB 1.607 40.798 39.000 0.317 0.000 1.289 40 F HN 0.262 nan 8.300 nan 0.000 0.490 41 R N 0.643 121.284 120.500 0.235 0.000 2.781 41 R HA 0.708 5.048 4.340 0.001 0.000 0.269 41 R C -1.945 174.413 176.300 0.097 0.000 1.025 41 R CA -1.073 54.971 56.100 -0.093 0.000 0.914 41 R CB 2.413 32.213 30.300 -0.833 0.000 1.236 41 R HN 0.684 nan 8.270 nan 0.000 0.465 42 Q N 1.358 121.202 119.800 0.075 0.000 2.371 42 Q HA 0.481 4.821 4.340 0.001 0.000 0.244 42 Q C -1.798 174.251 176.000 0.082 0.000 0.882 42 Q CA -0.464 55.414 55.803 0.125 0.000 0.866 42 Q CB 2.254 31.143 28.738 0.253 0.000 1.399 42 Q HN 0.861 nan 8.270 nan 0.000 0.432 43 A N 4.210 127.061 122.820 0.052 0.000 2.257 43 A HA 0.772 5.092 4.320 0.001 0.000 0.289 43 A C -2.436 175.179 177.584 0.052 0.000 1.095 43 A CA -1.435 50.634 52.037 0.052 0.000 0.836 43 A CB 0.169 19.195 19.000 0.042 0.000 1.111 43 A HN 0.587 nan 8.150 nan 0.000 0.497 44 P HA 0.336 nan 4.420 nan 0.000 0.265 44 P C 0.908 178.227 177.300 0.031 0.000 1.222 44 P CA 1.716 64.840 63.100 0.040 0.000 0.767 44 P CB 0.701 32.422 31.700 0.037 0.000 0.801 45 G N 2.699 111.515 108.800 0.027 0.000 2.956 45 G HA2 -0.213 3.747 3.960 0.001 0.000 0.210 45 G HA3 -0.213 3.747 3.960 0.001 0.000 0.210 45 G C 0.095 175.006 174.900 0.019 0.000 1.316 45 G CA -0.480 44.632 45.100 0.020 0.000 0.819 45 G HN 0.541 nan 8.290 nan 0.000 0.544 46 Q N 1.616 121.430 119.800 0.023 0.000 2.454 46 Q HA 0.470 4.811 4.340 0.001 0.000 0.247 46 Q C 0.351 176.365 176.000 0.023 0.000 1.028 46 Q CA 0.107 55.923 55.803 0.022 0.000 0.910 46 Q CB 0.793 29.545 28.738 0.023 0.000 1.276 46 Q HN 0.681 nan 8.270 nan 0.000 0.489 47 E N 0.800 121.013 120.200 0.021 0.000 2.405 47 E HA 0.128 4.478 4.350 0.001 0.000 0.253 47 E C -0.313 176.306 176.600 0.032 0.000 1.257 47 E CA -0.492 55.918 56.400 0.015 0.000 0.960 47 E CB 0.547 30.256 29.700 0.015 0.000 1.077 47 E HN 0.288 nan 8.360 nan 0.000 0.512 48 R N 1.370 121.883 120.500 0.023 0.000 2.298 48 R HA 0.041 4.381 4.340 0.001 0.000 0.310 48 R C -0.370 176.021 176.300 0.150 0.000 1.068 48 R CA -0.058 56.089 56.100 0.079 0.000 0.957 48 R CB 0.419 30.714 30.300 -0.008 0.000 1.003 48 R HN 0.530 nan 8.270 nan 0.000 0.454 49 E N 3.311 123.613 120.200 0.170 0.000 2.249 49 E HA 0.562 4.912 4.350 0.001 0.000 0.263 49 E C -1.314 175.351 176.600 0.109 0.000 0.950 49 E CA -1.248 55.235 56.400 0.138 0.000 0.827 49 E CB 1.599 31.322 29.700 0.038 0.000 1.220 49 E HN 0.565 nan 8.360 nan 0.000 0.411 50 A N 1.555 124.305 122.820 -0.115 0.000 2.331 50 A HA 0.398 4.718 4.320 0.001 0.000 0.283 50 A C 0.406 177.815 177.584 -0.292 0.000 1.142 50 A CA -0.649 51.020 52.037 -0.613 0.000 0.812 50 A CB 1.129 19.712 19.000 -0.696 0.000 1.074 50 A HN 0.491 nan 8.150 nan 0.000 0.497 51 V N 1.092 120.865 119.914 -0.235 0.000 2.806 51 V HA 0.497 4.617 4.120 0.001 0.000 0.239 51 V C 0.966 177.123 176.094 0.106 0.000 1.113 51 V CA 1.529 63.828 62.300 -0.002 0.000 1.137 51 V CB -0.076 31.867 31.823 0.200 0.000 0.865 51 V HN 1.273 nan 8.190 nan 0.000 0.482 52 A N -0.793 122.093 122.820 0.110 0.000 2.594 52 A HA 0.895 5.215 4.320 0.001 0.000 0.296 52 A C -1.117 176.522 177.584 0.092 0.000 1.061 52 A CA 0.176 52.297 52.037 0.139 0.000 0.689 52 A CB 1.455 20.696 19.000 0.402 0.000 1.280 52 A HN 0.762 nan 8.150 nan 0.000 0.406 53 A N 0.661 123.517 122.820 0.061 0.000 2.556 53 A HA 0.894 5.215 4.320 0.001 0.000 0.294 53 A C -1.263 176.474 177.584 0.255 0.000 1.091 53 A CA -0.324 51.847 52.037 0.223 0.000 0.704 53 A CB 1.263 20.457 19.000 0.324 0.000 1.300 53 A HN 1.953 nan 8.150 nan 0.000 0.406 54 I N 0.851 121.603 120.570 0.303 0.000 2.548 54 I HA 0.629 4.799 4.170 0.001 0.000 0.287 54 I C 0.140 176.347 176.117 0.151 0.000 1.103 54 I CA -0.564 60.868 61.300 0.220 0.000 1.049 54 I CB 1.495 39.594 38.000 0.165 0.000 1.232 54 I HN 0.981 nan 8.210 nan 0.000 0.429 55 A N 4.926 127.801 122.820 0.092 0.000 2.313 55 A HA 0.646 4.966 4.320 0.001 0.000 0.261 55 A C 0.445 178.029 177.584 -0.001 0.000 1.090 55 A CA 0.124 52.075 52.037 -0.144 0.000 0.807 55 A CB 0.530 19.437 19.000 -0.155 0.000 1.055 55 A HN 0.847 nan 8.150 nan 0.000 0.492 56 S N 0.230 115.922 115.700 -0.013 0.000 2.607 56 S HA 0.457 4.927 4.470 0.001 0.000 0.272 56 S C 0.538 175.164 174.600 0.044 0.000 1.166 56 S CA 0.145 58.353 58.200 0.013 0.000 1.021 56 S CB -0.262 62.919 63.200 -0.032 0.000 1.113 56 S HN 0.906 nan 8.310 nan 0.000 0.531 57 M N 0.891 120.481 119.600 -0.016 0.000 2.176 57 M HA -0.215 4.266 4.480 0.001 0.000 0.186 57 M C 0.900 177.174 176.300 -0.044 0.000 0.619 57 M CA 0.815 56.075 55.300 -0.065 0.000 0.438 57 M CB -2.323 30.171 32.600 -0.178 0.000 1.020 57 M HN 1.170 nan 8.290 nan 0.000 0.920 58 G N -1.814 106.997 108.800 0.018 0.000 4.386 58 G HA2 0.312 4.272 3.960 0.001 0.000 0.185 58 G HA3 0.312 4.272 3.960 0.001 0.000 0.185 58 G C 0.586 175.525 174.900 0.066 0.000 1.725 58 G CA 0.168 45.293 45.100 0.041 0.000 0.941 58 G HN 1.440 nan 8.290 nan 0.000 0.315 59 G N 0.079 108.934 108.800 0.093 0.000 2.141 59 G HA2 -0.003 3.958 3.960 0.001 0.000 0.164 59 G HA3 -0.003 3.958 3.960 0.001 0.000 0.164 59 G C 0.188 175.136 174.900 0.081 0.000 1.009 59 G CA 0.098 45.251 45.100 0.088 0.000 0.677 59 G HN 1.023 nan 8.290 nan 0.000 0.508 60 L N 2.113 123.405 121.223 0.115 0.000 2.455 60 L HA 0.434 4.774 4.340 0.001 0.000 0.272 60 L C 1.327 178.181 176.870 -0.027 0.000 1.174 60 L CA 1.265 56.131 54.840 0.043 0.000 0.869 60 L CB 0.165 42.325 42.059 0.170 0.000 1.130 60 L HN 0.537 nan 8.230 nan 0.000 0.474 61 T N 0.607 114.972 114.554 -0.315 0.000 2.918 61 T HA 0.690 5.040 4.350 0.001 0.000 0.286 61 T C -0.744 173.431 174.700 -0.876 0.000 1.026 61 T CA -0.666 61.208 62.100 -0.377 0.000 1.031 61 T CB 1.660 70.369 68.868 -0.265 0.000 1.046 61 T HN 0.260 nan 8.240 nan 0.000 0.479 62 Y N -0.084 119.990 120.300 -0.378 0.000 2.492 62 Y HA 0.645 5.196 4.550 0.000 0.000 0.346 62 Y C -1.092 174.504 175.900 -0.506 0.000 0.997 62 Y CA -1.388 56.539 58.100 -0.289 0.000 1.025 62 Y CB 1.856 40.260 38.460 -0.095 0.000 1.263 62 Y HN 0.702 nan 8.280 nan 0.000 0.454 63 Y N 0.292 120.672 120.300 0.132 0.000 2.512 63 Y HA 0.742 5.292 4.550 0.001 0.000 0.348 63 Y C 0.170 176.078 175.900 0.013 0.000 0.990 63 Y CA -1.614 56.523 58.100 0.061 0.000 1.033 63 Y CB 1.718 40.197 38.460 0.032 0.000 1.259 63 Y HN 0.765 nan 8.280 nan 0.000 0.461 64 A N 1.390 124.284 122.820 0.123 0.000 2.406 64 A HA 0.149 4.469 4.320 0.001 0.000 0.243 64 A C 0.828 178.419 177.584 0.011 0.000 1.082 64 A CA -0.111 51.939 52.037 0.022 0.000 0.786 64 A CB 0.163 19.137 19.000 -0.044 0.000 1.029 64 A HN 0.901 nan 8.150 nan 0.000 0.495 65 D N 0.898 121.294 120.400 -0.007 0.000 2.078 65 D HA -0.174 4.466 4.640 0.001 0.000 0.193 65 D C 2.343 178.604 176.300 -0.065 0.000 0.990 65 D CA 2.213 56.202 54.000 -0.019 0.000 0.827 65 D CB -0.561 40.232 40.800 -0.011 0.000 0.975 65 D HN 0.723 nan 8.370 nan 0.000 0.451 66 S N 0.570 116.219 115.700 -0.084 0.000 2.461 66 S HA -0.170 4.300 4.470 0.001 0.000 0.246 66 S C 1.916 176.388 174.600 -0.213 0.000 1.007 66 S CA 1.625 59.755 58.200 -0.117 0.000 0.976 66 S CB -0.513 62.622 63.200 -0.107 0.000 0.763 66 S HN 0.261 nan 8.310 nan 0.000 0.508 67 V N -3.005 116.731 119.914 -0.297 0.000 3.432 67 V HA 0.458 4.578 4.120 0.001 0.000 0.298 67 V C 0.393 176.287 176.094 -0.334 0.000 1.464 67 V CA -0.571 61.402 62.300 -0.546 0.000 1.046 67 V CB -0.541 30.591 31.823 -1.151 0.000 0.887 67 V HN 0.313 nan 8.190 nan 0.000 0.441 68 K N 1.051 121.340 120.400 -0.185 0.000 2.401 68 K HA 0.463 4.784 4.320 0.001 0.000 0.278 68 K C 1.301 177.801 176.600 -0.166 0.000 1.018 68 K CA 1.234 57.409 56.287 -0.186 0.000 0.981 68 K CB 0.551 33.021 32.500 -0.050 0.000 0.933 68 K HN 0.661 nan 8.250 nan 0.000 0.477 69 G N 3.959 112.627 108.800 -0.219 0.000 2.399 69 G HA2 -0.289 3.671 3.960 0.001 0.000 0.216 69 G HA3 -0.289 3.671 3.960 0.001 0.000 0.216 69 G C 1.037 175.886 174.900 -0.085 0.000 1.096 69 G CA 0.261 45.286 45.100 -0.125 0.000 0.650 69 G HN 0.672 nan 8.290 nan 0.000 0.512 70 R N -0.513 119.971 120.500 -0.026 0.000 2.064 70 R HA 0.343 4.684 4.340 0.001 0.000 0.221 70 R C 0.615 177.018 176.300 0.173 0.000 1.136 70 R CA 0.601 56.760 56.100 0.098 0.000 0.980 70 R CB -0.111 30.318 30.300 0.216 0.000 0.876 70 R HN 0.273 nan 8.270 nan 0.000 0.437 71 F N 1.421 121.256 119.950 -0.192 0.000 2.443 71 F HA 0.200 4.727 4.527 0.001 0.000 0.353 71 F C 0.271 175.907 175.800 -0.274 0.000 1.101 71 F CA -0.216 57.681 58.000 -0.172 0.000 1.226 71 F CB 1.220 40.176 39.000 -0.074 0.000 1.140 71 F HN -0.181 nan 8.300 nan 0.000 0.557 72 T N 5.110 119.693 114.554 0.049 0.000 2.906 72 T HA 0.404 4.754 4.350 0.001 0.000 0.302 72 T C -0.409 174.440 174.700 0.249 0.000 1.002 72 T CA -0.419 61.748 62.100 0.112 0.000 0.988 72 T CB 0.970 69.860 68.868 0.037 0.000 0.972 72 T HN 0.493 nan 8.240 nan 0.000 0.447 73 I N 3.666 124.529 120.570 0.488 0.000 2.440 73 I HA 0.679 4.849 4.170 0.001 0.000 0.294 73 I C 0.089 176.367 176.117 0.268 0.000 0.995 73 I CA 0.095 61.610 61.300 0.360 0.000 1.306 73 I CB 0.784 39.021 38.000 0.395 0.000 1.407 73 I HN 0.797 nan 8.210 nan 0.000 0.501 74 S N 7.001 122.842 115.700 0.235 0.000 2.705 74 S HA 0.759 5.229 4.470 0.001 0.000 0.280 74 S C -0.998 173.721 174.600 0.199 0.000 1.174 74 S CA -1.034 57.277 58.200 0.184 0.000 0.823 74 S CB 2.123 65.405 63.200 0.137 0.000 1.162 74 S HN 0.880 nan 8.310 nan 0.000 0.487 75 R N -0.054 120.547 120.500 0.169 0.000 2.707 75 R HA 0.667 5.008 4.340 0.001 0.000 0.272 75 R C -2.261 174.126 176.300 0.146 0.000 1.011 75 R CA -0.719 55.496 56.100 0.191 0.000 0.893 75 R CB 1.641 32.082 30.300 0.235 0.000 1.233 75 R HN 0.627 nan 8.270 nan 0.000 0.464 76 D N 1.539 122.014 120.400 0.125 0.000 2.440 76 D HA 0.189 4.830 4.640 0.001 0.000 0.252 76 D C -0.338 175.981 176.300 0.032 0.000 1.180 76 D CA -0.472 53.565 54.000 0.061 0.000 0.894 76 D CB 1.226 42.034 40.800 0.014 0.000 1.111 76 D HN 0.567 nan 8.370 nan 0.000 0.544 77 N N 2.099 120.865 118.700 0.111 0.000 2.289 77 N HA -0.130 4.610 4.740 0.001 0.000 0.184 77 N C 1.596 177.105 175.510 -0.001 0.000 1.016 77 N CA 0.840 53.987 53.050 0.161 0.000 0.872 77 N CB 0.178 38.790 38.487 0.208 0.000 0.973 77 N HN 0.511 nan 8.380 nan 0.000 0.433 78 A N 1.559 124.370 122.820 -0.015 0.000 1.898 78 A HA -0.089 4.231 4.320 0.001 0.000 0.216 78 A C 2.012 179.537 177.584 -0.098 0.000 1.181 78 A CA 1.250 53.263 52.037 -0.039 0.000 0.620 78 A CB -0.188 18.801 19.000 -0.018 0.000 0.819 78 A HN 0.216 nan 8.150 nan 0.000 0.442 79 K N -0.983 119.341 120.400 -0.127 0.000 2.426 79 K HA 0.063 4.383 4.320 0.001 0.000 0.193 79 K C -0.440 175.974 176.600 -0.309 0.000 1.028 79 K CA 0.284 56.474 56.287 -0.161 0.000 1.047 79 K CB 0.072 32.509 32.500 -0.106 0.000 0.821 79 K HN 0.460 nan 8.250 nan 0.000 0.513 80 N N 1.344 119.721 118.700 -0.538 0.000 2.727 80 N HA -0.130 4.610 4.740 0.001 0.000 0.251 80 N C -1.487 173.459 175.510 -0.940 0.000 1.040 80 N CA 1.093 53.377 53.050 -1.277 0.000 0.712 80 N CB -1.272 36.704 38.487 -0.852 0.000 0.912 80 N HN 0.079 nan 8.380 nan 0.000 0.545 81 T N -0.858 113.393 114.554 -0.505 0.000 2.912 81 T HA 0.658 5.008 4.350 0.001 0.000 0.299 81 T C -0.214 174.554 174.700 0.114 0.000 1.052 81 T CA -0.608 61.420 62.100 -0.119 0.000 0.996 81 T CB 2.340 71.172 68.868 -0.060 0.000 1.070 81 T HN -0.058 nan 8.240 nan 0.000 0.465 82 V N 2.447 122.479 119.914 0.197 0.000 2.513 82 V HA 0.729 4.849 4.120 0.001 0.000 0.299 82 V C -0.023 176.317 176.094 0.410 0.000 1.035 82 V CA -0.678 61.798 62.300 0.294 0.000 0.889 82 V CB 1.897 33.855 31.823 0.224 0.000 0.988 82 V HN 1.011 nan 8.190 nan 0.000 0.440 83 T N 5.155 119.947 114.554 0.396 0.000 2.876 83 T HA 0.648 4.998 4.350 0.001 0.000 0.289 83 T C -1.105 173.725 174.700 0.217 0.000 1.014 83 T CA -0.354 61.923 62.100 0.296 0.000 0.986 83 T CB 1.757 70.706 68.868 0.136 0.000 1.021 83 T HN 0.452 nan 8.240 nan 0.000 0.458 84 L N 3.496 124.646 121.223 -0.122 0.000 2.377 84 L HA 0.577 4.917 4.340 0.001 0.000 0.270 84 L C -0.660 175.984 176.870 -0.376 0.000 0.991 84 L CA -0.584 54.045 54.840 -0.351 0.000 0.851 84 L CB 1.619 43.039 42.059 -1.063 0.000 1.218 84 L HN 0.549 nan 8.230 nan 0.000 0.420 85 Q N 5.220 124.881 119.800 -0.232 0.000 2.390 85 Q HA 0.503 4.843 4.340 0.001 0.000 0.249 85 Q C -1.288 174.467 176.000 -0.409 0.000 0.996 85 Q CA 0.205 55.847 55.803 -0.267 0.000 0.899 85 Q CB 0.831 29.488 28.738 -0.136 0.000 1.216 85 Q HN 0.678 nan 8.270 nan 0.000 0.465 86 M N 4.232 123.451 119.600 -0.636 0.000 2.080 86 M HA 0.336 4.816 4.480 0.001 0.000 0.350 86 M C 0.249 176.289 176.300 -0.432 0.000 1.173 86 M CA -0.473 54.255 55.300 -0.953 0.000 1.052 86 M CB 1.147 32.925 32.600 -1.370 0.000 1.577 86 M HN 0.555 nan 8.290 nan 0.000 0.455 87 N N 1.258 119.827 118.700 -0.218 0.000 2.511 87 N HA 0.024 4.764 4.740 0.001 0.000 0.190 87 N C 0.263 175.745 175.510 -0.047 0.000 1.037 87 N CA 0.746 53.731 53.050 -0.109 0.000 0.895 87 N CB 0.277 38.724 38.487 -0.066 0.000 1.149 87 N HN 0.561 nan 8.380 nan 0.000 0.437 88 N N 2.028 120.741 118.700 0.021 0.000 3.301 88 N HA 0.151 4.891 4.740 0.001 0.000 0.289 88 N C -0.817 174.732 175.510 0.065 0.000 1.343 88 N CA -0.095 52.972 53.050 0.029 0.000 1.136 88 N CB -0.136 38.370 38.487 0.031 0.000 1.402 88 N HN 0.160 nan 8.380 nan 0.000 0.516 89 L N 1.970 123.214 121.223 0.035 0.000 2.559 89 L HA 0.010 4.350 4.340 0.001 0.000 0.274 89 L C 0.660 177.566 176.870 0.060 0.000 1.205 89 L CA 0.629 55.508 54.840 0.064 0.000 0.907 89 L CB 0.252 42.305 42.059 -0.010 0.000 1.153 89 L HN 0.109 nan 8.230 nan 0.000 0.490 90 K N 4.226 124.680 120.400 0.089 0.000 2.328 90 K HA 0.352 4.672 4.320 0.001 0.000 0.246 90 K C -1.885 174.756 176.600 0.068 0.000 0.955 90 K CA -1.743 54.580 56.287 0.061 0.000 0.817 90 K CB 1.645 34.177 32.500 0.053 0.000 1.208 90 K HN 0.097 nan 8.250 nan 0.000 0.432 91 P HA -0.238 nan 4.420 nan 0.000 0.218 91 P C 0.384 177.722 177.300 0.064 0.000 1.146 91 P CA 1.264 64.395 63.100 0.051 0.000 0.813 91 P CB 0.244 31.964 31.700 0.035 0.000 0.778 92 E N -0.646 119.590 120.200 0.060 0.000 2.268 92 E HA -0.160 4.191 4.350 0.001 0.000 0.195 92 E C 1.057 177.711 176.600 0.090 0.000 0.995 92 E CA 0.998 57.432 56.400 0.057 0.000 0.836 92 E CB -1.015 28.706 29.700 0.035 0.000 0.763 92 E HN 0.378 nan 8.360 nan 0.000 0.491 93 D N 1.073 121.557 120.400 0.140 0.000 2.317 93 D HA -0.027 4.613 4.640 0.001 0.000 0.211 93 D C 0.099 176.575 176.300 0.293 0.000 0.966 93 D CA 0.476 54.633 54.000 0.261 0.000 0.876 93 D CB -0.286 40.716 40.800 0.338 0.000 0.927 93 D HN 0.005 nan 8.370 nan 0.000 0.519 94 T N 1.594 116.256 114.554 0.180 0.000 2.758 94 T HA 0.390 4.741 4.350 0.001 0.000 0.281 94 T C 0.231 175.035 174.700 0.174 0.000 0.963 94 T CA 0.287 62.483 62.100 0.161 0.000 1.201 94 T CB 0.182 69.106 68.868 0.093 0.000 0.906 94 T HN 0.201 nan 8.240 nan 0.000 0.528 95 A N 3.795 126.764 122.820 0.249 0.000 2.452 95 A HA 0.556 4.876 4.320 0.001 0.000 0.294 95 A C -1.261 176.477 177.584 0.256 0.000 1.010 95 A CA -0.940 51.202 52.037 0.175 0.000 0.613 95 A CB 0.584 19.617 19.000 0.054 0.000 1.363 95 A HN 0.809 nan 8.150 nan 0.000 0.463 96 I N 1.034 121.674 120.570 0.116 0.000 2.325 96 I HA 0.594 4.765 4.170 0.001 0.000 0.291 96 I C -1.388 174.700 176.117 -0.048 0.000 1.019 96 I CA -0.503 60.822 61.300 0.042 0.000 1.302 96 I CB 0.274 38.210 38.000 -0.108 0.000 1.401 96 I HN 0.518 nan 8.210 nan 0.000 0.485 97 Y N 7.196 127.427 120.300 -0.115 0.000 2.326 97 Y HA 0.396 4.947 4.550 0.000 0.000 0.337 97 Y C -0.623 175.321 175.900 0.073 0.000 1.023 97 Y CA -0.298 57.857 58.100 0.091 0.000 1.143 97 Y CB 0.677 39.245 38.460 0.180 0.000 1.183 97 Y HN 0.401 nan 8.280 nan 0.000 0.485 98 Y N 1.116 121.739 120.300 0.538 0.000 2.457 98 Y HA 0.502 5.052 4.550 0.000 0.000 0.333 98 Y C 0.112 176.136 175.900 0.207 0.000 1.119 98 Y CA -0.958 57.385 58.100 0.405 0.000 1.143 98 Y CB 1.359 40.076 38.460 0.428 0.000 1.230 98 Y HN 0.612 nan 8.280 nan 0.000 0.469 99 c N 2.406 121.035 118.600 0.048 0.000 2.376 99 c HA 0.953 5.524 4.570 0.001 0.000 0.335 99 c C -0.306 173.512 174.090 -0.453 0.000 1.229 99 c CA -0.234 55.780 56.329 -0.526 0.000 1.867 99 c CB -0.821 41.330 42.510 -0.597 0.000 2.319 99 c HN 0.892 nan 8.230 nan 0.000 0.515 100 A N 3.595 125.997 122.820 -0.696 0.000 2.549 100 A HA 0.969 5.289 4.320 0.001 0.000 0.297 100 A C -0.960 176.408 177.584 -0.361 0.000 1.061 100 A CA 0.066 51.565 52.037 -0.897 0.000 0.690 100 A CB 1.390 19.128 19.000 -2.104 0.000 1.287 100 A HN 2.079 nan 8.150 nan 0.000 0.402 101 A N 0.041 122.912 122.820 0.084 0.000 2.539 101 A HA 0.873 5.194 4.320 0.001 0.000 0.296 101 A C -1.463 176.418 177.584 0.495 0.000 1.073 101 A CA -0.446 51.869 52.037 0.464 0.000 0.700 101 A CB 1.646 20.873 19.000 0.378 0.000 1.296 101 A HN 2.222 nan 8.150 nan 0.000 0.405 102 V N 1.349 121.441 119.914 0.298 0.000 2.851 102 V HA 0.567 4.688 4.120 0.001 0.000 0.307 102 V C -0.217 175.683 176.094 -0.324 0.000 1.129 102 V CA -0.693 61.569 62.300 -0.064 0.000 0.932 102 V CB 1.864 33.502 31.823 -0.309 0.000 1.024 102 V HN 0.973 nan 8.190 nan 0.000 0.426 103 R N 4.168 124.318 120.500 -0.583 0.000 3.247 103 R HA 0.555 4.896 4.340 0.001 0.000 0.212 103 R C 0.191 176.227 176.300 -0.441 0.000 1.604 103 R CA 0.915 56.493 56.100 -0.870 0.000 1.279 103 R CB -0.350 29.480 30.300 -0.784 0.000 1.277 103 R HN 1.036 nan 8.270 nan 0.000 0.669 104 G N 1.032 109.619 108.800 -0.354 0.000 2.500 104 G HA2 0.175 4.136 3.960 0.001 0.000 0.299 104 G HA3 0.175 4.136 3.960 0.001 0.000 0.299 104 G C -2.338 172.441 174.900 -0.202 0.000 1.242 104 G CA -0.495 44.473 45.100 -0.219 0.000 0.859 104 G HN 0.312 nan 8.290 nan 0.000 0.481 105 Y N -0.474 119.626 120.300 -0.334 0.000 2.625 105 Y HA 0.770 5.321 4.550 0.001 0.000 0.338 105 Y C -1.760 173.921 175.900 -0.365 0.000 1.123 105 Y CA -1.707 56.111 58.100 -0.470 0.000 1.046 105 Y CB 2.112 40.410 38.460 -0.269 0.000 1.299 105 Y HN 1.172 nan 8.280 nan 0.000 0.464 106 F N 1.737 121.030 119.950 -1.095 0.000 2.744 106 F HA 0.457 4.985 4.527 0.001 0.000 0.311 106 F C -1.188 173.977 175.800 -1.058 0.000 1.144 106 F CA -1.559 55.917 58.000 -0.873 0.000 0.938 106 F CB 1.160 39.856 39.000 -0.508 0.000 1.292 106 F HN 0.479 nan 8.300 nan 0.000 0.444 107 M N 0.349 119.710 119.600 -0.399 0.000 3.004 107 M HA 0.682 5.162 4.480 0.001 0.000 0.365 107 M C -1.063 174.954 176.300 -0.471 0.000 1.317 107 M CA -0.264 54.831 55.300 -0.341 0.000 0.821 107 M CB 0.547 33.118 32.600 -0.048 0.000 1.387 107 M HN 0.430 nan 8.290 nan 0.000 0.501 108 R N 0.572 120.623 120.500 -0.749 0.000 2.680 108 R HA 0.502 4.842 4.340 0.001 0.000 0.269 108 R C -0.949 174.909 176.300 -0.737 0.000 1.026 108 R CA -0.871 54.867 56.100 -0.603 0.000 0.889 108 R CB 1.842 31.970 30.300 -0.287 0.000 1.241 108 R HN 0.501 nan 8.270 nan 0.000 0.463 109 L N 4.859 125.851 121.223 -0.384 0.000 2.530 109 L HA 0.295 4.635 4.340 0.001 0.000 0.273 109 L C -1.731 174.942 176.870 -0.328 0.000 1.141 109 L CA -0.921 53.772 54.840 -0.244 0.000 0.905 109 L CB 0.225 42.258 42.059 -0.043 0.000 1.202 109 L HN 0.587 nan 8.230 nan 0.000 0.473 110 P HA 0.131 nan 4.420 nan 0.000 0.274 110 P C -0.609 176.676 177.300 -0.025 0.000 1.260 110 P CA -0.332 62.500 63.100 -0.448 0.000 0.793 110 P CB 0.721 31.865 31.700 -0.927 0.000 1.048 111 S N -1.581 114.199 115.700 0.134 0.000 2.747 111 S HA 0.253 4.723 4.470 0.001 0.000 0.300 111 S C 1.357 176.288 174.600 0.551 0.000 1.121 111 S CA 0.042 58.438 58.200 0.327 0.000 0.995 111 S CB 0.685 64.024 63.200 0.232 0.000 1.113 111 S HN 0.543 nan 8.310 nan 0.000 0.547 112 S N -0.279 115.659 115.700 0.397 0.000 2.469 112 S HA -0.148 4.323 4.470 0.001 0.000 0.238 112 S C 1.157 175.813 174.600 0.093 0.000 0.998 112 S CA 0.744 59.001 58.200 0.095 0.000 0.957 112 S CB -0.949 62.073 63.200 -0.296 0.000 0.764 112 S HN 0.801 nan 8.310 nan 0.000 0.514 113 H N 1.471 120.679 119.070 0.229 0.000 2.548 113 H HA 0.216 4.773 4.556 0.000 0.000 0.268 113 H C 1.210 176.600 175.328 0.103 0.000 0.975 113 H CA 0.707 56.834 56.048 0.132 0.000 1.195 113 H CB -0.317 29.478 29.762 0.055 0.000 1.397 113 H HN 0.665 nan 8.280 nan 0.000 0.572 114 N N -0.099 118.709 118.700 0.179 0.000 2.353 114 N HA 0.018 4.759 4.740 0.001 0.000 0.185 114 N C -0.513 174.873 175.510 -0.207 0.000 1.098 114 N CA -0.092 52.923 53.050 -0.057 0.000 0.872 114 N CB 0.425 38.760 38.487 -0.254 0.000 0.970 114 N HN -0.011 nan 8.380 nan 0.000 0.467 115 F N 0.339 120.317 119.950 0.047 0.000 2.432 115 F HA 0.331 4.858 4.527 0.001 0.000 0.329 115 F C 1.518 177.345 175.800 0.045 0.000 1.076 115 F CA -0.941 57.031 58.000 -0.045 0.000 1.018 115 F CB 1.395 40.166 39.000 -0.380 0.000 1.201 115 F HN -0.131 nan 8.300 nan 0.000 0.489 116 R N -0.138 120.420 120.500 0.096 0.000 2.194 116 R HA 0.225 4.565 4.340 0.001 0.000 0.194 116 R C -0.762 175.591 176.300 0.089 0.000 0.985 116 R CA 0.293 56.398 56.100 0.009 0.000 1.104 116 R CB -0.372 29.757 30.300 -0.285 0.000 1.092 116 R HN 0.517 nan 8.270 nan 0.000 0.555 117 Y N 0.374 120.761 120.300 0.144 0.000 2.326 117 Y HA 0.363 4.913 4.550 0.001 0.000 0.337 117 Y C -0.748 175.097 175.900 -0.092 0.000 1.023 117 Y CA -1.113 57.057 58.100 0.116 0.000 1.143 117 Y CB 0.890 39.420 38.460 0.117 0.000 1.183 117 Y HN -0.041 nan 8.280 nan 0.000 0.485 118 W N 1.024 122.423 121.300 0.164 0.000 2.864 118 W HA 0.639 5.299 4.660 0.000 0.000 0.343 118 W C 0.186 176.739 176.519 0.056 0.000 1.109 118 W CA -0.990 56.376 57.345 0.034 0.000 1.192 118 W CB 1.371 30.788 29.460 -0.072 0.000 1.426 118 W HN 0.595 nan 8.180 nan 0.000 0.529 119 G N 0.438 109.417 108.800 0.299 0.000 2.543 119 G HA2 0.258 4.219 3.960 0.001 0.000 0.290 119 G HA3 0.258 4.219 3.960 0.001 0.000 0.290 119 G C 0.140 175.240 174.900 0.333 0.000 1.310 119 G CA -0.347 44.895 45.100 0.237 0.000 1.025 119 G HN 0.411 nan 8.290 nan 0.000 0.502 120 Q N -0.464 119.491 119.800 0.258 0.000 2.360 120 Q HA 0.248 4.588 4.340 0.001 0.000 0.202 120 Q C 1.107 177.289 176.000 0.304 0.000 0.915 120 Q CA 0.702 56.663 55.803 0.263 0.000 0.943 120 Q CB 0.511 29.342 28.738 0.156 0.000 1.064 120 Q HN 1.134 nan 8.270 nan 0.000 0.511 121 G N 0.302 109.240 108.800 0.231 0.000 2.619 121 G HA2 -0.108 3.853 3.960 0.001 0.000 0.686 121 G HA3 -0.108 3.853 3.960 0.001 0.000 0.686 121 G C -0.819 174.048 174.900 -0.055 0.000 1.256 121 G CA -0.566 44.408 45.100 -0.209 0.000 0.826 121 G HN 0.020 nan 8.290 nan 0.000 0.619 122 T N 0.923 115.425 114.554 -0.086 0.000 3.483 122 T HA 0.460 4.810 4.350 0.001 0.000 0.329 122 T C -0.233 174.477 174.700 0.017 0.000 1.014 122 T CA -0.447 61.662 62.100 0.015 0.000 1.056 122 T CB 1.678 70.595 68.868 0.083 0.000 1.090 122 T HN 0.927 nan 8.240 nan 0.000 0.460 123 Q N 2.503 122.309 119.800 0.010 0.000 2.337 123 Q HA 0.460 4.800 4.340 0.001 0.000 0.270 123 Q C -1.078 174.928 176.000 0.009 0.000 1.002 123 Q CA 0.129 55.949 55.803 0.028 0.000 0.888 123 Q CB 0.494 29.244 28.738 0.020 0.000 1.222 123 Q HN 0.500 nan 8.270 nan 0.000 0.400 124 V N 4.285 124.225 119.914 0.044 0.000 2.525 124 V HA 0.470 4.591 4.120 0.001 0.000 0.299 124 V C -0.795 175.320 176.094 0.034 0.000 1.034 124 V CA -0.689 61.593 62.300 -0.029 0.000 0.863 124 V CB 2.266 33.974 31.823 -0.191 0.000 0.999 124 V HN 0.870 nan 8.190 nan 0.000 0.423 125 T N 4.411 118.966 114.554 0.001 0.000 2.847 125 T HA 0.551 4.901 4.350 0.001 0.000 0.291 125 T C -0.519 174.184 174.700 0.005 0.000 0.998 125 T CA -0.362 61.750 62.100 0.020 0.000 0.967 125 T CB 1.556 70.434 68.868 0.016 0.000 0.954 125 T HN 0.315 nan 8.240 nan 0.000 0.441 126 V N 4.094 124.021 119.914 0.022 0.000 2.398 126 V HA 0.695 4.816 4.120 0.001 0.000 0.286 126 V C 0.204 176.309 176.094 0.018 0.000 1.026 126 V CA -0.709 61.598 62.300 0.013 0.000 0.868 126 V CB 1.568 33.407 31.823 0.027 0.000 0.982 126 V HN 1.034 nan 8.190 nan 0.000 0.443 127 S N 2.543 118.248 115.700 0.008 0.000 2.600 127 S HA 0.584 5.054 4.470 0.001 0.000 0.300 127 S C -0.172 174.432 174.600 0.007 0.000 1.087 127 S CA -0.697 57.509 58.200 0.010 0.000 0.965 127 S CB 1.783 64.987 63.200 0.006 0.000 1.089 127 S HN 0.673 nan 8.310 nan 0.000 0.496 128 S N 0.924 116.629 115.700 0.008 0.000 2.481 128 S HA 0.589 5.059 4.470 0.001 0.000 0.282 128 S C 0.248 174.850 174.600 0.003 0.000 1.243 128 S CA 0.429 58.633 58.200 0.006 0.000 1.078 128 S CB -1.142 62.063 63.200 0.007 0.000 0.916 128 S HN 1.380 nan 8.310 nan 0.000 0.495 129 R N 0.000 120.501 120.500 0.001 0.000 2.786 129 R HA 0.000 4.340 4.340 0.001 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535