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 3f0d_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG XXXXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 D N 1.539 121.785 120.400 -0.258 0.000 2.619 2 D HA 0.322 4.968 4.640 0.011 0.000 0.224 2 D C -0.602 175.623 176.300 -0.126 0.000 1.133 2 D CA 0.148 54.085 54.000 -0.105 0.000 1.017 2 D CB -0.208 40.559 40.800 -0.054 0.000 1.077 2 D HN -0.016 nan 8.370 nan 0.000 0.503 3 F N 1.871 121.868 119.950 0.078 0.000 2.410 3 F HA 0.436 4.964 4.527 0.002 0.000 0.334 3 F C 1.279 177.119 175.800 0.067 0.000 1.134 3 F CA -0.122 57.922 58.000 0.074 0.000 1.227 3 F CB 0.742 39.768 39.000 0.044 0.000 1.194 3 F HN -0.077 nan 8.300 nan 0.000 0.571 4 R N 2.705 123.349 120.500 0.240 0.000 2.668 4 R HA 0.586 4.932 4.340 0.011 0.000 0.272 4 R C -1.082 175.253 176.300 0.059 0.000 1.019 4 R CA -0.809 55.352 56.100 0.101 0.000 0.894 4 R CB 2.019 32.311 30.300 -0.014 0.000 1.228 4 R HN 0.790 nan 8.270 nan 0.000 0.460 5 I N -2.148 118.439 120.570 0.028 0.000 2.693 5 I HA 0.927 5.103 4.170 0.011 0.000 0.303 5 I C -0.111 176.000 176.117 -0.011 0.000 1.025 5 I CA -0.914 60.392 61.300 0.009 0.000 1.086 5 I CB 2.643 40.651 38.000 0.013 0.000 1.268 5 I HN 0.543 nan 8.210 nan 0.000 0.440 6 G N 3.300 112.092 108.800 -0.013 0.000 2.619 6 G HA2 0.654 4.620 3.960 0.011 0.000 0.296 6 G HA3 0.654 4.620 3.960 0.011 0.000 0.296 6 G C -1.740 173.163 174.900 0.006 0.000 1.334 6 G CA -0.628 44.467 45.100 -0.008 0.000 0.934 6 G HN 0.864 nan 8.290 nan 0.000 0.476 7 Q N -0.734 119.079 119.800 0.021 0.000 2.389 7 Q HA 0.776 5.123 4.340 0.011 0.000 0.277 7 Q C -0.466 175.569 176.000 0.058 0.000 1.082 7 Q CA -0.884 54.940 55.803 0.034 0.000 0.810 7 Q CB 2.066 30.823 28.738 0.032 0.000 1.374 7 Q HN 1.027 nan 8.270 nan 0.000 0.422 8 G N 0.582 109.428 108.800 0.077 0.000 2.612 8 G HA2 0.599 4.565 3.960 0.011 0.000 0.298 8 G HA3 0.599 4.565 3.960 0.011 0.000 0.298 8 G C -2.320 172.683 174.900 0.171 0.000 1.336 8 G CA -0.874 44.292 45.100 0.111 0.000 0.953 8 G HN 0.620 nan 8.290 nan 0.000 0.482 9 Y N 0.730 121.055 120.300 0.041 0.000 2.470 9 Y HA 0.626 5.182 4.550 0.010 0.000 0.341 9 Y C -1.718 174.215 175.900 0.056 0.000 1.021 9 Y CA -0.805 57.320 58.100 0.042 0.000 1.025 9 Y CB 2.733 41.211 38.460 0.031 0.000 1.266 9 Y HN 0.641 nan 8.280 nan 0.000 0.448 10 D N 3.205 123.265 120.400 -0.567 0.000 2.655 10 D HA 0.594 5.240 4.640 0.011 0.000 0.229 10 D C -2.018 173.911 176.300 -0.618 0.000 1.229 10 D CA -0.246 53.483 54.000 -0.453 0.000 0.807 10 D CB 2.695 43.474 40.800 -0.034 0.000 1.514 10 D HN 0.522 nan 8.370 nan 0.000 0.444 11 V N 3.039 122.693 119.914 -0.432 0.000 2.932 11 V HA 0.539 4.666 4.120 0.011 0.000 0.307 11 V C -1.759 174.145 176.094 -0.318 0.000 1.147 11 V CA -0.321 61.827 62.300 -0.255 0.000 0.951 11 V CB 2.055 33.784 31.823 -0.157 0.000 1.031 11 V HN 0.711 nan 8.190 nan 0.000 0.426 12 H N 3.556 122.613 119.070 -0.022 0.000 2.821 12 H HA 0.459 5.022 4.556 0.010 0.000 0.373 12 H C -0.897 174.435 175.328 0.008 0.000 1.165 12 H CA -0.651 55.398 56.048 0.002 0.000 1.154 12 H CB 2.334 32.104 29.762 0.013 0.000 1.765 12 H HN 0.677 nan 8.280 nan 0.000 0.549 13 Q N 1.204 121.079 119.800 0.126 0.000 2.392 13 Q HA 0.159 4.505 4.340 0.011 0.000 0.262 13 Q C -0.533 175.527 176.000 0.100 0.000 1.003 13 Q CA -0.285 55.567 55.803 0.082 0.000 0.888 13 Q CB 1.254 30.023 28.738 0.050 0.000 1.260 13 Q HN 0.174 nan 8.270 nan 0.000 0.435 14 L N 3.525 124.803 121.223 0.091 0.000 2.316 14 L HA 0.491 4.837 4.340 0.011 0.000 0.280 14 L C -1.053 175.868 176.870 0.085 0.000 1.006 14 L CA -0.508 54.392 54.840 0.099 0.000 0.836 14 L CB 1.429 43.561 42.059 0.121 0.000 1.221 14 L HN 0.479 nan 8.230 nan 0.000 0.418 15 V N 2.788 122.741 119.914 0.066 0.000 3.188 15 V HA 0.798 4.925 4.120 0.011 0.000 0.305 15 V C -2.802 173.305 176.094 0.021 0.000 1.232 15 V CA -2.245 60.079 62.300 0.040 0.000 1.043 15 V CB 1.800 33.642 31.823 0.030 0.000 1.068 15 V HN 0.551 nan 8.190 nan 0.000 0.439 16 P HA 0.457 nan 4.420 nan 0.000 0.269 16 P C 0.848 178.141 177.300 -0.011 0.000 1.215 16 P CA 1.862 64.951 63.100 -0.020 0.000 0.780 16 P CB 0.893 32.576 31.700 -0.029 0.000 0.898 17 G N 0.132 108.923 108.800 -0.015 0.000 2.176 17 G HA2 -0.155 3.811 3.960 0.011 0.000 0.232 17 G HA3 -0.155 3.811 3.960 0.011 0.000 0.232 17 G C 0.060 174.955 174.900 -0.008 0.000 0.986 17 G CA -0.455 44.638 45.100 -0.012 0.000 0.643 17 G HN 0.522 nan 8.290 nan 0.000 0.522 18 R N 0.267 120.765 120.500 -0.004 0.000 2.744 18 R HA 0.558 4.904 4.340 0.011 0.000 0.279 18 R C -2.694 173.606 176.300 -0.001 0.000 0.977 18 R CA -1.808 54.289 56.100 -0.005 0.000 0.906 18 R CB 1.976 32.274 30.300 -0.003 0.000 1.197 18 R HN 0.155 nan 8.270 nan 0.000 0.463 19 P HA 0.090 nan 4.420 nan 0.000 0.271 19 P C -0.413 176.883 177.300 -0.007 0.000 1.218 19 P CA -0.600 62.496 63.100 -0.006 0.000 0.780 19 P CB 0.778 32.468 31.700 -0.017 0.000 0.901 20 L N 4.118 125.345 121.223 0.007 0.000 2.295 20 L HA 0.329 4.676 4.340 0.011 0.000 0.288 20 L C -0.378 176.454 176.870 -0.064 0.000 1.079 20 L CA -0.002 54.831 54.840 -0.012 0.000 0.830 20 L CB -0.825 41.252 42.059 0.029 0.000 1.200 20 L HN 0.218 nan 8.230 nan 0.000 0.438 21 I N 6.799 127.320 120.570 -0.081 0.000 2.410 21 I HA 0.423 4.599 4.170 0.011 0.000 0.286 21 I C -0.640 175.407 176.117 -0.117 0.000 1.009 21 I CA -0.337 60.905 61.300 -0.097 0.000 1.111 21 I CB 1.333 39.280 38.000 -0.087 0.000 1.262 21 I HN 0.453 nan 8.210 nan 0.000 0.443 22 I N 4.707 125.209 120.570 -0.113 0.000 2.533 22 I HA 0.398 4.575 4.170 0.011 0.000 0.290 22 I C 0.874 176.940 176.117 -0.085 0.000 1.056 22 I CA -0.619 60.617 61.300 -0.107 0.000 1.057 22 I CB 2.059 39.999 38.000 -0.100 0.000 1.240 22 I HN 0.814 nan 8.210 nan 0.000 0.423 23 G N 3.997 112.749 108.800 -0.080 0.000 2.283 23 G HA2 -0.147 3.819 3.960 0.011 0.000 0.280 23 G HA3 -0.147 3.819 3.960 0.011 0.000 0.280 23 G C 1.028 175.900 174.900 -0.047 0.000 1.029 23 G CA 0.732 45.799 45.100 -0.055 0.000 0.840 23 G HN 1.655 nan 8.290 nan 0.000 0.505 24 G N -3.218 105.546 108.800 -0.059 0.000 2.184 24 G HA2 -0.064 3.902 3.960 0.011 0.000 0.264 24 G HA3 -0.064 3.902 3.960 0.011 0.000 0.264 24 G C 0.421 175.294 174.900 -0.044 0.000 0.975 24 G CA 0.704 45.775 45.100 -0.047 0.000 0.642 24 G HN 1.683 nan 8.290 nan 0.000 0.536 25 V N 1.361 121.242 119.914 -0.055 0.000 2.427 25 V HA 0.554 4.681 4.120 0.011 0.000 0.286 25 V C 0.727 176.761 176.094 -0.100 0.000 1.034 25 V CA -0.107 62.157 62.300 -0.061 0.000 0.893 25 V CB 1.695 33.488 31.823 -0.051 0.000 0.982 25 V HN 0.239 nan 8.190 nan 0.000 0.452 26 T N 6.769 121.271 114.554 -0.087 0.000 2.737 26 T HA 0.498 4.855 4.350 0.011 0.000 0.296 26 T C -0.035 174.571 174.700 -0.156 0.000 0.922 26 T CA 0.186 62.230 62.100 -0.093 0.000 1.079 26 T CB -0.114 68.724 68.868 -0.050 0.000 0.892 26 T HN 0.367 nan 8.240 nan 0.000 0.514 27 I N 6.383 126.832 120.570 -0.202 0.000 2.359 27 I HA 0.309 4.485 4.170 0.011 0.000 0.294 27 I C -1.960 174.099 176.117 -0.097 0.000 0.987 27 I CA -2.821 58.288 61.300 -0.320 0.000 1.225 27 I CB 1.599 39.377 38.000 -0.370 0.000 1.366 27 I HN 0.325 nan 8.210 nan 0.000 0.466 28 P HA 0.158 nan 4.420 nan 0.000 0.271 28 P C -1.315 176.099 177.300 0.190 0.000 1.233 28 P CA 0.293 63.436 63.100 0.071 0.000 0.764 28 P CB 0.226 31.977 31.700 0.085 0.000 0.825 29 Y N 1.298 121.584 120.300 -0.024 0.000 2.583 29 Y HA 0.040 4.597 4.550 0.012 0.000 0.330 29 Y C 0.892 176.784 175.900 -0.014 0.000 1.185 29 Y CA -0.872 57.219 58.100 -0.015 0.000 1.107 29 Y CB 1.508 39.955 38.460 -0.022 0.000 1.344 29 Y HN 0.356 nan 8.280 nan 0.000 0.463 30 E N 2.501 122.397 120.200 -0.506 0.000 2.511 30 E HA 0.104 4.460 4.350 0.011 0.000 0.196 30 E C -0.321 176.115 176.600 -0.272 0.000 1.066 30 E CA 0.567 56.758 56.400 -0.349 0.000 0.871 30 E CB 0.624 30.113 29.700 -0.350 0.000 0.863 30 E HN 0.516 nan 8.360 nan 0.000 0.520 31 R N -0.413 119.942 120.500 -0.242 0.000 2.837 31 R HA 0.691 5.037 4.340 0.011 0.000 0.271 31 R C -0.238 176.151 176.300 0.149 0.000 0.993 31 R CA -0.512 55.589 56.100 0.001 0.000 0.931 31 R CB 2.243 32.576 30.300 0.056 0.000 1.206 31 R HN 0.082 nan 8.270 nan 0.000 0.474 32 G N 0.649 109.503 108.800 0.091 0.000 2.725 32 G HA2 0.544 4.511 3.960 0.011 0.000 0.288 32 G HA3 0.544 4.511 3.960 0.011 0.000 0.288 32 G C -1.325 173.602 174.900 0.045 0.000 1.399 32 G CA -0.868 44.273 45.100 0.068 0.000 0.859 32 G HN 0.257 nan 8.290 nan 0.000 0.479 33 L N 0.166 121.393 121.223 0.007 0.000 2.326 33 L HA 0.480 4.827 4.340 0.011 0.000 0.278 33 L C -0.478 176.378 176.870 -0.024 0.000 1.092 33 L CA -0.745 54.093 54.840 -0.003 0.000 0.810 33 L CB 1.513 43.538 42.059 -0.057 0.000 1.153 33 L HN 0.293 nan 8.230 nan 0.000 0.439 34 L N 2.662 123.906 121.223 0.036 0.000 2.287 34 L HA 0.853 5.200 4.340 0.011 0.000 0.287 34 L C 0.013 176.963 176.870 0.132 0.000 1.022 34 L CA 0.372 55.248 54.840 0.060 0.000 0.814 34 L CB 1.153 43.259 42.059 0.078 0.000 1.217 34 L HN 0.625 nan 8.230 nan 0.000 0.420 35 G N 2.316 111.170 108.800 0.091 0.000 2.600 35 G HA2 0.166 4.133 3.960 0.011 0.000 0.293 35 G HA3 0.166 4.133 3.960 0.011 0.000 0.293 35 G C 0.188 175.204 174.900 0.192 0.000 1.408 35 G CA -0.496 44.723 45.100 0.198 0.000 0.782 35 G HN 0.639 nan 8.290 nan 0.000 0.482 36 H N -0.664 118.450 119.070 0.072 0.000 2.422 36 H HA -0.015 4.548 4.556 0.011 0.000 0.298 36 H C 1.461 176.807 175.328 0.029 0.000 1.098 36 H CA 1.586 57.660 56.048 0.044 0.000 1.315 36 H CB 0.423 30.212 29.762 0.044 0.000 1.382 36 H HN 0.269 nan 8.280 nan 0.000 0.523 37 S N -0.510 115.282 115.700 0.152 0.000 3.986 37 S HA -0.024 4.452 4.470 0.011 0.000 0.228 37 S C 1.006 175.619 174.600 0.021 0.000 1.044 37 S CA -0.098 58.150 58.200 0.080 0.000 1.556 37 S CB 0.517 63.775 63.200 0.097 0.000 1.056 37 S HN 0.476 nan 8.310 nan 0.000 0.715 38 D N 0.977 121.379 120.400 0.003 0.000 2.363 38 D HA 0.247 4.893 4.640 0.011 0.000 0.220 38 D C 0.721 176.925 176.300 -0.160 0.000 0.994 38 D CA 0.885 54.849 54.000 -0.060 0.000 0.890 38 D CB -0.444 40.325 40.800 -0.052 0.000 0.906 38 D HN 0.717 nan 8.370 nan 0.000 0.530 39 A N 0.295 122.978 122.820 -0.228 0.000 2.832 39 A HA -0.230 4.097 4.320 0.011 0.000 0.280 39 A C 0.373 177.621 177.584 -0.559 0.000 1.464 39 A CA 0.777 52.456 52.037 -0.597 0.000 0.804 39 A CB -2.456 16.153 19.000 -0.653 0.000 1.020 39 A HN 0.417 nan 8.150 nan 0.000 0.563 40 D N 0.232 120.287 120.400 -0.575 0.000 2.416 40 D HA 0.271 4.917 4.640 0.011 0.000 0.240 40 D C 1.246 177.188 176.300 -0.597 0.000 1.250 40 D CA 0.852 54.566 54.000 -0.476 0.000 0.967 40 D CB 0.747 41.337 40.800 -0.349 0.000 1.059 40 D HN 0.426 nan 8.370 nan 0.000 0.512 41 V N 5.202 124.946 119.914 -0.284 0.000 2.392 41 V HA -0.234 3.892 4.120 0.011 0.000 0.249 41 V C 2.135 178.175 176.094 -0.089 0.000 1.059 41 V CA 1.447 63.691 62.300 -0.092 0.000 1.051 41 V CB -0.245 31.589 31.823 0.019 0.000 0.658 41 V HN 0.529 nan 8.190 nan 0.000 0.455 42 L N -0.339 120.820 121.223 -0.107 0.000 2.027 42 L HA -0.055 4.291 4.340 0.011 0.000 0.206 42 L C 2.169 179.010 176.870 -0.048 0.000 1.074 42 L CA 2.049 56.851 54.840 -0.063 0.000 0.745 42 L CB -0.580 41.444 42.059 -0.060 0.000 0.898 42 L HN 0.285 nan 8.230 nan 0.000 0.433 43 L N -1.313 119.858 121.223 -0.087 0.000 2.141 43 L HA -0.216 4.131 4.340 0.011 0.000 0.209 43 L C 2.499 179.415 176.870 0.076 0.000 1.094 43 L CA 1.307 56.127 54.840 -0.033 0.000 0.763 43 L CB -0.904 41.127 42.059 -0.046 0.000 0.908 43 L HN 0.449 nan 8.230 nan 0.000 0.437 44 H N -0.329 118.744 119.070 0.004 0.000 2.353 44 H HA -0.125 4.437 4.556 0.010 0.000 0.300 44 H C 2.383 177.722 175.328 0.020 0.000 1.090 44 H CA 0.769 56.833 56.048 0.027 0.000 1.327 44 H CB 0.116 29.918 29.762 0.066 0.000 1.383 44 H HN 0.394 nan 8.280 nan 0.000 0.508 45 A N 1.096 123.993 122.820 0.129 0.000 1.902 45 A HA -0.129 4.198 4.320 0.011 0.000 0.217 45 A C 2.375 179.988 177.584 0.048 0.000 1.181 45 A CA 1.226 53.306 52.037 0.073 0.000 0.623 45 A CB -0.611 18.407 19.000 0.029 0.000 0.818 45 A HN 0.298 nan 8.150 nan 0.000 0.443 46 I N -0.524 120.060 120.570 0.023 0.000 2.226 46 I HA -0.214 3.962 4.170 0.011 0.000 0.245 46 I C 2.566 178.653 176.117 -0.050 0.000 1.100 46 I CA 1.671 62.964 61.300 -0.011 0.000 1.374 46 I CB -0.670 37.316 38.000 -0.022 0.000 1.057 46 I HN 0.240 nan 8.210 nan 0.000 0.413 47 T N -0.054 114.470 114.554 -0.050 0.000 2.684 47 T HA -0.217 4.139 4.350 0.011 0.000 0.267 47 T C 1.595 176.216 174.700 -0.131 0.000 1.036 47 T CA 1.710 63.716 62.100 -0.158 0.000 1.148 47 T CB -0.301 68.531 68.868 -0.060 0.000 0.863 47 T HN 0.280 nan 8.240 nan 0.000 0.436 48 D N 0.811 121.239 120.400 0.046 0.000 2.144 48 D HA 0.036 4.683 4.640 0.011 0.000 0.200 48 D C 2.290 178.641 176.300 0.084 0.000 0.978 48 D CA 1.051 55.132 54.000 0.134 0.000 0.833 48 D CB -0.388 40.492 40.800 0.133 0.000 0.961 48 D HN 0.371 nan 8.370 nan 0.000 0.470 49 A N 0.201 123.039 122.820 0.030 0.000 1.933 49 A HA -0.128 4.199 4.320 0.011 0.000 0.218 49 A C 2.383 179.952 177.584 -0.025 0.000 1.175 49 A CA 0.938 52.982 52.037 0.011 0.000 0.628 49 A CB -0.653 18.348 19.000 0.003 0.000 0.814 49 A HN 0.253 nan 8.150 nan 0.000 0.444 50 L N -2.130 119.041 121.223 -0.087 0.000 2.044 50 L HA -0.101 4.245 4.340 0.011 0.000 0.205 50 L C 2.436 179.249 176.870 -0.095 0.000 1.075 50 L CA 1.033 55.787 54.840 -0.142 0.000 0.747 50 L CB -0.557 41.359 42.059 -0.238 0.000 0.903 50 L HN 0.330 nan 8.230 nan 0.000 0.435 51 F N 0.485 120.412 119.950 -0.038 0.000 2.161 51 F HA -0.145 4.390 4.527 0.013 0.000 0.300 51 F C 2.451 178.212 175.800 -0.064 0.000 1.089 51 F CA 1.222 59.196 58.000 -0.043 0.000 1.282 51 F CB -1.478 37.510 39.000 -0.019 0.000 1.010 51 F HN 0.026 nan 8.300 nan 0.000 0.485 52 G N -0.755 108.123 108.800 0.131 0.000 2.402 52 G HA2 -0.123 3.844 3.960 0.011 0.000 0.216 52 G HA3 -0.123 3.844 3.960 0.011 0.000 0.216 52 G C 1.915 176.801 174.900 -0.024 0.000 1.162 52 G CA 0.793 45.923 45.100 0.050 0.000 0.777 52 G HN 0.455 nan 8.290 nan 0.000 0.539 53 A N 0.952 123.731 122.820 -0.069 0.000 1.933 53 A HA 0.352 4.679 4.320 0.011 0.000 0.218 53 A C 2.559 179.937 177.584 -0.344 0.000 1.175 53 A CA 2.013 53.959 52.037 -0.153 0.000 0.628 53 A CB -0.466 18.447 19.000 -0.145 0.000 0.814 53 A HN 0.793 nan 8.150 nan 0.000 0.444 54 A N -1.636 120.952 122.820 -0.388 0.000 2.251 54 A HA 0.515 4.842 4.320 0.011 0.000 0.209 54 A C 1.333 178.807 177.584 -0.184 0.000 1.187 54 A CA 1.024 52.668 52.037 -0.654 0.000 0.823 54 A CB -0.979 17.796 19.000 -0.376 0.000 0.846 54 A HN 1.993 nan 8.150 nan 0.000 0.486 55 A N -1.074 121.700 122.820 -0.076 0.000 2.687 55 A HA -0.157 4.169 4.320 0.011 0.000 0.299 55 A C 0.669 178.274 177.584 0.035 0.000 1.497 55 A CA 1.191 53.232 52.037 0.006 0.000 0.751 55 A CB -2.273 16.745 19.000 0.030 0.000 1.048 55 A HN 0.669 nan 8.150 nan 0.000 0.464 56 L N -1.231 120.019 121.223 0.046 0.000 2.728 56 L HA 0.471 4.818 4.340 0.011 0.000 0.238 56 L C 1.663 178.451 176.870 -0.137 0.000 1.143 56 L CA 0.485 55.327 54.840 0.003 0.000 0.937 56 L CB -0.263 41.860 42.059 0.107 0.000 1.225 56 L HN 1.458 nan 8.230 nan 0.000 0.507 57 G N 1.579 110.332 108.800 -0.079 0.000 2.662 57 G HA2 -0.244 3.722 3.960 0.011 0.000 0.236 57 G HA3 -0.244 3.722 3.960 0.011 0.000 0.236 57 G C -0.974 173.869 174.900 -0.095 0.000 1.212 57 G CA 0.044 45.076 45.100 -0.114 0.000 0.968 57 G HN 0.445 nan 8.290 nan 0.000 0.576 58 D N -1.310 118.980 120.400 -0.184 0.000 2.643 58 D HA 0.552 5.198 4.640 0.011 0.000 0.283 58 D C 1.210 177.438 176.300 -0.119 0.000 1.242 58 D CA 0.076 54.044 54.000 -0.053 0.000 0.863 58 D CB 0.179 40.979 40.800 -0.001 0.000 1.382 58 D HN 1.331 nan 8.370 nan 0.000 0.444 59 I N -1.343 119.269 120.570 0.070 0.000 2.286 59 I HA 0.197 4.373 4.170 0.011 0.000 0.248 59 I C 1.301 177.392 176.117 -0.043 0.000 1.115 59 I CA 1.159 62.505 61.300 0.077 0.000 1.392 59 I CB -1.009 37.039 38.000 0.080 0.000 1.065 59 I HN 0.408 nan 8.210 nan 0.000 0.418 75 S N 2.317 118.046 115.700 0.049 0.000 2.423 75 S HA -0.067 4.409 4.470 0.011 0.000 0.231 75 S C 1.818 176.444 174.600 0.044 0.000 1.014 75 S CA 0.689 58.937 58.200 0.081 0.000 0.965 75 S CB 0.172 63.392 63.200 0.033 0.000 0.785 75 S HN 0.469 nan 8.310 nan 0.000 0.495 76 R N 1.249 121.758 120.500 0.015 0.000 2.075 76 R HA 0.013 4.359 4.340 0.011 0.000 0.232 76 R C 2.596 178.905 176.300 0.015 0.000 1.126 76 R CA 1.238 57.343 56.100 0.007 0.000 0.963 76 R CB -0.483 29.816 30.300 -0.002 0.000 0.858 76 R HN 0.398 nan 8.270 nan 0.000 0.435 77 A N 1.316 124.149 122.820 0.022 0.000 1.933 77 A HA -0.127 4.199 4.320 0.011 0.000 0.218 77 A C 2.171 179.776 177.584 0.035 0.000 1.175 77 A CA 1.154 53.206 52.037 0.025 0.000 0.628 77 A CB -0.500 18.517 19.000 0.027 0.000 0.814 77 A HN 0.174 nan 8.150 nan 0.000 0.444 78 L N -1.224 120.028 121.223 0.048 0.000 2.093 78 L HA -0.149 4.198 4.340 0.011 0.000 0.208 78 L C 2.538 179.428 176.870 0.034 0.000 1.085 78 L CA 1.034 55.912 54.840 0.063 0.000 0.755 78 L CB -0.511 41.602 42.059 0.090 0.000 0.904 78 L HN 0.452 nan 8.230 nan 0.000 0.435 79 L N -0.070 121.161 121.223 0.015 0.000 2.056 79 L HA -0.154 4.192 4.340 0.011 0.000 0.207 79 L C 2.726 179.573 176.870 -0.039 0.000 1.078 79 L CA 1.619 56.441 54.840 -0.032 0.000 0.749 79 L CB -0.472 41.573 42.059 -0.023 0.000 0.901 79 L HN 0.071 nan 8.230 nan 0.000 0.433 80 R N -0.652 119.842 120.500 -0.010 0.000 2.081 80 R HA -0.197 4.150 4.340 0.011 0.000 0.235 80 R C 2.195 178.498 176.300 0.006 0.000 1.131 80 R CA 1.419 57.516 56.100 -0.004 0.000 0.960 80 R CB -0.326 29.977 30.300 0.006 0.000 0.856 80 R HN 0.355 nan 8.270 nan 0.000 0.436 81 E N 0.725 120.939 120.200 0.024 0.000 2.077 81 E HA -0.182 4.174 4.350 0.011 0.000 0.193 81 E C 1.948 178.587 176.600 0.065 0.000 0.989 81 E CA 1.262 57.695 56.400 0.053 0.000 0.800 81 E CB -0.529 29.218 29.700 0.077 0.000 0.746 81 E HN 0.304 nan 8.360 nan 0.000 0.452 82 C N 0.322 119.624 119.300 0.004 0.000 2.398 82 C HA -0.138 4.328 4.460 0.011 0.000 0.276 82 C C 2.783 177.699 174.990 -0.123 0.000 1.222 82 C CA 1.904 60.816 59.018 -0.177 0.000 1.746 82 C CB -1.428 25.981 27.740 -0.551 0.000 2.039 82 C HN 0.547 nan 8.230 nan 0.000 0.470 83 A N -0.595 122.171 122.820 -0.090 0.000 1.940 83 A HA -0.147 4.180 4.320 0.011 0.000 0.219 83 A C 2.462 180.053 177.584 0.012 0.000 1.176 83 A CA 2.359 54.370 52.037 -0.044 0.000 0.631 83 A CB -1.294 17.687 19.000 -0.031 0.000 0.814 83 A HN 0.712 nan 8.150 nan 0.000 0.446 84 S N -0.833 114.883 115.700 0.028 0.000 2.368 84 S HA -0.178 4.298 4.470 0.011 0.000 0.225 84 S C 2.243 176.890 174.600 0.078 0.000 1.030 84 S CA 1.255 59.484 58.200 0.048 0.000 0.999 84 S CB -0.343 62.885 63.200 0.047 0.000 0.844 84 S HN 0.554 nan 8.310 nan 0.000 0.459 85 R N 0.651 121.219 120.500 0.113 0.000 2.081 85 R HA 0.008 4.355 4.340 0.011 0.000 0.235 85 R C 2.314 178.723 176.300 0.182 0.000 1.131 85 R CA 1.174 57.375 56.100 0.167 0.000 0.960 85 R CB -1.414 29.053 30.300 0.279 0.000 0.856 85 R HN 0.409 nan 8.270 nan 0.000 0.436 86 V N 1.395 121.403 119.914 0.157 0.000 2.343 86 V HA -0.217 3.910 4.120 0.011 0.000 0.247 86 V C 2.575 178.795 176.094 0.211 0.000 1.051 86 V CA 1.850 64.260 62.300 0.183 0.000 1.036 86 V CB -0.852 31.015 31.823 0.074 0.000 0.654 86 V HN 0.319 nan 8.190 nan 0.000 0.451 87 A N -0.897 121.999 122.820 0.127 0.000 1.902 87 A HA -0.290 4.036 4.320 0.011 0.000 0.217 87 A C 2.166 179.794 177.584 0.072 0.000 1.181 87 A CA 1.912 54.005 52.037 0.093 0.000 0.623 87 A CB -0.491 18.544 19.000 0.057 0.000 0.818 87 A HN 0.621 nan 8.150 nan 0.000 0.443 88 Q N -0.908 118.939 119.800 0.079 0.000 2.226 88 Q HA -0.040 4.306 4.340 0.011 0.000 0.204 88 Q C 2.098 178.131 176.000 0.054 0.000 0.975 88 Q CA 1.103 56.940 55.803 0.056 0.000 0.866 88 Q CB -0.297 28.478 28.738 0.062 0.000 0.915 88 Q HN 0.686 nan 8.270 nan 0.000 0.440 89 A N -0.145 122.743 122.820 0.113 0.000 2.235 89 A HA 0.251 4.578 4.320 0.011 0.000 0.208 89 A C 1.389 178.926 177.584 -0.079 0.000 1.172 89 A CA 0.850 52.961 52.037 0.123 0.000 0.786 89 A CB -0.160 19.031 19.000 0.319 0.000 0.804 89 A HN 0.447 nan 8.150 nan 0.000 0.479 90 G N -2.309 106.423 108.800 -0.114 0.000 2.134 90 G HA2 -0.189 3.778 3.960 0.011 0.000 0.209 90 G HA3 -0.189 3.778 3.960 0.011 0.000 0.209 90 G C -0.201 174.429 174.900 -0.449 0.000 0.993 90 G CA 0.001 44.916 45.100 -0.308 0.000 0.669 90 G HN 0.315 nan 8.290 nan 0.000 0.519 91 F N 0.656 120.605 119.950 -0.001 0.000 2.522 91 F HA 0.806 5.338 4.527 0.008 0.000 0.324 91 F C 0.508 176.303 175.800 -0.008 0.000 1.077 91 F CA -0.454 57.541 58.000 -0.008 0.000 0.944 91 F CB 2.168 41.172 39.000 0.007 0.000 1.175 91 F HN 0.313 nan 8.300 nan 0.000 0.468 92 A N 3.071 126.001 122.820 0.184 0.000 2.324 92 A HA 0.784 5.110 4.320 0.011 0.000 0.330 92 A C -0.643 177.008 177.584 0.111 0.000 1.165 92 A CA -0.669 51.433 52.037 0.107 0.000 0.813 92 A CB 0.503 19.537 19.000 0.057 0.000 1.197 92 A HN 0.719 nan 8.150 nan 0.000 0.484 93 I N 2.583 123.199 120.570 0.077 0.000 2.395 93 I HA 0.253 4.430 4.170 0.011 0.000 0.289 93 I C 1.081 177.238 176.117 0.067 0.000 1.023 93 I CA -0.559 60.776 61.300 0.059 0.000 1.350 93 I CB 1.060 39.076 38.000 0.027 0.000 1.409 93 I HN 0.747 nan 8.210 nan 0.000 0.507 94 R N 4.032 124.583 120.500 0.085 0.000 2.142 94 R HA 0.215 4.562 4.340 0.011 0.000 0.204 94 R C 0.157 176.491 176.300 0.057 0.000 1.059 94 R CA 0.561 56.718 56.100 0.095 0.000 1.055 94 R CB -0.142 30.258 30.300 0.166 0.000 0.976 94 R HN 0.849 nan 8.270 nan 0.000 0.483 95 N N -0.866 117.859 118.700 0.041 0.000 2.961 95 N HA 0.117 4.864 4.740 0.011 0.000 0.245 95 N C -1.532 173.983 175.510 0.009 0.000 1.404 95 N CA -0.459 52.602 53.050 0.020 0.000 0.880 95 N CB 1.946 40.441 38.487 0.013 0.000 1.461 95 N HN -0.238 nan 8.380 nan 0.000 0.510 96 V N 0.594 120.509 119.914 0.002 0.000 2.656 96 V HA 0.461 4.587 4.120 0.011 0.000 0.307 96 V C -0.953 175.139 176.094 -0.003 0.000 1.051 96 V CA -0.458 61.840 62.300 -0.004 0.000 0.893 96 V CB 1.593 33.410 31.823 -0.010 0.000 0.999 96 V HN 0.875 nan 8.190 nan 0.000 0.426 97 D N 2.222 122.620 120.400 -0.003 0.000 2.527 97 D HA 0.847 5.493 4.640 0.011 0.000 0.233 97 D C -0.737 175.563 176.300 0.000 0.000 1.063 97 D CA -0.027 53.972 54.000 -0.002 0.000 0.880 97 D CB 2.504 43.303 40.800 -0.002 0.000 1.457 97 D HN 0.769 nan 8.370 nan 0.000 0.475 98 S N 0.125 115.826 115.700 0.000 0.000 2.588 98 S HA 0.757 5.234 4.470 0.011 0.000 0.269 98 S C -1.329 173.272 174.600 0.001 0.000 1.157 98 S CA -0.838 57.363 58.200 0.002 0.000 0.824 98 S CB 1.678 64.877 63.200 -0.002 0.000 1.126 98 S HN 0.309 nan 8.310 nan 0.000 0.464 99 T N 1.495 116.051 114.554 0.004 0.000 2.921 99 T HA 0.562 4.918 4.350 0.011 0.000 0.297 99 T C -0.805 173.892 174.700 -0.005 0.000 1.013 99 T CA -0.451 61.649 62.100 0.001 0.000 0.990 99 T CB 0.799 69.671 68.868 0.007 0.000 1.023 99 T HN 0.639 nan 8.240 nan 0.000 0.447 100 I N 3.307 123.870 120.570 -0.012 0.000 2.359 100 I HA 0.482 4.658 4.170 0.011 0.000 0.294 100 I C -0.367 175.739 176.117 -0.018 0.000 0.987 100 I CA -0.759 60.529 61.300 -0.020 0.000 1.225 100 I CB 1.246 39.229 38.000 -0.029 0.000 1.366 100 I HN 0.489 nan 8.210 nan 0.000 0.466 101 I N 6.254 126.814 120.570 -0.017 0.000 2.359 101 I HA 0.642 4.818 4.170 0.011 0.000 0.284 101 I C -0.075 176.029 176.117 -0.021 0.000 1.018 101 I CA -0.226 61.064 61.300 -0.017 0.000 1.173 101 I CB 1.178 39.172 38.000 -0.009 0.000 1.326 101 I HN 0.638 nan 8.210 nan 0.000 0.462 102 A N 4.496 127.296 122.820 -0.033 0.000 2.408 102 A HA 0.461 4.788 4.320 0.011 0.000 0.295 102 A C 0.166 177.722 177.584 -0.047 0.000 1.040 102 A CA -0.493 51.516 52.037 -0.045 0.000 0.707 102 A CB 1.923 20.875 19.000 -0.080 0.000 1.235 102 A HN 0.603 nan 8.150 nan 0.000 0.418 103 Q N 1.266 121.046 119.800 -0.034 0.000 2.167 103 Q HA 0.323 4.669 4.340 0.011 0.000 0.202 103 Q C 0.460 176.439 176.000 -0.035 0.000 0.970 103 Q CA 2.102 57.892 55.803 -0.022 0.000 0.855 103 Q CB 0.097 28.837 28.738 0.003 0.000 0.911 103 Q HN 1.436 nan 8.270 nan 0.000 0.438 104 A N -0.511 122.258 122.820 -0.085 0.000 2.608 104 A HA 0.628 4.954 4.320 0.011 0.000 0.292 104 A C -2.773 174.518 177.584 -0.488 0.000 1.066 104 A CA -1.220 50.722 52.037 -0.159 0.000 0.676 104 A CB 0.925 19.919 19.000 -0.009 0.000 1.277 104 A HN 0.097 nan 8.150 nan 0.000 0.413 105 P HA 0.311 nan 4.420 nan 0.000 0.293 105 P C -0.942 176.274 177.300 -0.140 0.000 1.304 105 P CA -0.371 62.543 63.100 -0.309 0.000 0.767 105 P CB 0.477 32.007 31.700 -0.283 0.000 1.247 106 K N 0.654 121.029 120.400 -0.042 0.000 2.412 106 K HA 0.133 4.459 4.320 0.011 0.000 0.281 106 K C 0.942 177.565 176.600 0.038 0.000 1.027 106 K CA 0.129 56.411 56.287 -0.009 0.000 0.989 106 K CB 0.204 32.705 32.500 0.003 0.000 0.935 106 K HN 0.442 nan 8.250 nan 0.000 0.475 107 L N 1.684 122.926 121.223 0.032 0.000 2.638 107 L HA 0.052 4.398 4.340 0.011 0.000 0.232 107 L C 2.073 178.981 176.870 0.064 0.000 1.099 107 L CA 0.191 55.090 54.840 0.099 0.000 0.883 107 L CB -0.049 42.029 42.059 0.031 0.000 1.136 107 L HN 0.696 nan 8.230 nan 0.000 0.492 108 A N 1.538 124.356 122.820 -0.004 0.000 1.948 108 A HA -0.142 4.185 4.320 0.011 0.000 0.220 108 A C -0.205 177.321 177.584 -0.095 0.000 1.177 108 A CA 1.731 53.746 52.037 -0.036 0.000 0.636 108 A CB -1.644 17.333 19.000 -0.038 0.000 0.815 108 A HN 0.271 nan 8.150 nan 0.000 0.449 109 P HA -0.068 nan 4.420 nan 0.000 0.226 109 P C 0.298 177.346 177.300 -0.420 0.000 1.153 109 P CA 1.235 64.124 63.100 -0.352 0.000 0.777 109 P CB -0.143 31.258 31.700 -0.498 0.000 0.794 110 H N -2.346 116.711 119.070 -0.021 0.000 2.622 110 H HA 0.177 4.739 4.556 0.010 0.000 0.269 110 H C 1.736 177.051 175.328 -0.022 0.000 0.977 110 H CA -0.303 55.732 56.048 -0.021 0.000 1.179 110 H CB 0.023 29.769 29.762 -0.027 0.000 1.458 110 H HN -0.024 nan 8.280 nan 0.000 0.531 111 I N 1.096 121.694 120.570 0.047 0.000 2.226 111 I HA -0.247 3.930 4.170 0.011 0.000 0.245 111 I C 1.611 177.737 176.117 0.016 0.000 1.100 111 I CA 1.324 62.640 61.300 0.026 0.000 1.374 111 I CB -0.515 37.488 38.000 0.004 0.000 1.057 111 I HN 0.366 nan 8.210 nan 0.000 0.413 112 D N 1.103 121.506 120.400 0.004 0.000 2.123 112 D HA -0.155 4.491 4.640 0.011 0.000 0.196 112 D C 2.237 178.543 176.300 0.011 0.000 0.992 112 D CA 1.694 55.695 54.000 0.002 0.000 0.833 112 D CB 0.094 40.890 40.800 -0.006 0.000 0.954 112 D HN 0.322 nan 8.370 nan 0.000 0.455 113 A N 0.790 123.625 122.820 0.025 0.000 1.902 113 A HA -0.173 4.153 4.320 0.011 0.000 0.217 113 A C 2.311 179.907 177.584 0.019 0.000 1.181 113 A CA 1.404 53.458 52.037 0.028 0.000 0.623 113 A CB -0.539 18.493 19.000 0.053 0.000 0.818 113 A HN 0.162 nan 8.150 nan 0.000 0.443 114 M N -1.072 118.542 119.600 0.023 0.000 2.086 114 M HA -0.180 4.307 4.480 0.011 0.000 0.261 114 M C 2.389 178.689 176.300 -0.000 0.000 1.067 114 M CA 1.749 57.053 55.300 0.006 0.000 1.116 114 M CB -0.397 32.206 32.600 0.005 0.000 1.348 114 M HN 0.339 nan 8.290 nan 0.000 0.407 115 R N 0.305 120.806 120.500 0.002 0.000 2.091 115 R HA -0.109 4.238 4.340 0.011 0.000 0.238 115 R C 2.397 178.696 176.300 -0.001 0.000 1.136 115 R CA 1.582 57.681 56.100 -0.001 0.000 0.959 115 R CB -0.646 29.654 30.300 -0.001 0.000 0.856 115 R HN 0.404 nan 8.270 nan 0.000 0.437 116 A N 1.547 124.368 122.820 0.001 0.000 1.902 116 A HA -0.178 4.148 4.320 0.011 0.000 0.217 116 A C 1.721 179.305 177.584 -0.001 0.000 1.181 116 A CA 1.505 53.543 52.037 0.001 0.000 0.623 116 A CB -0.410 18.592 19.000 0.003 0.000 0.818 116 A HN 0.250 nan 8.150 nan 0.000 0.443 117 N N 0.223 118.922 118.700 -0.002 0.000 2.106 117 N HA -0.088 4.658 4.740 0.011 0.000 0.188 117 N C 1.628 177.133 175.510 -0.008 0.000 1.029 117 N CA 1.579 54.626 53.050 -0.005 0.000 0.848 117 N CB -0.484 37.998 38.487 -0.008 0.000 1.007 117 N HN 0.564 nan 8.380 nan 0.000 0.423 118 I N 1.088 121.652 120.570 -0.010 0.000 2.179 118 I HA -0.224 3.953 4.170 0.011 0.000 0.242 118 I C 2.313 178.424 176.117 -0.010 0.000 1.088 118 I CA 1.081 62.373 61.300 -0.013 0.000 1.357 118 I CB -0.324 37.667 38.000 -0.015 0.000 1.051 118 I HN 0.057 nan 8.210 nan 0.000 0.409 119 A N 0.723 123.539 122.820 -0.006 0.000 1.908 119 A HA -0.190 4.136 4.320 0.011 0.000 0.218 119 A C 2.534 180.116 177.584 -0.003 0.000 1.181 119 A CA 1.986 54.021 52.037 -0.003 0.000 0.627 119 A CB -0.899 18.100 19.000 -0.001 0.000 0.818 119 A HN 0.440 nan 8.150 nan 0.000 0.445 120 A N 0.006 122.825 122.820 -0.002 0.000 1.877 120 A HA -0.174 4.153 4.320 0.011 0.000 0.216 120 A C 1.757 179.340 177.584 -0.002 0.000 1.186 120 A CA 1.854 53.890 52.037 -0.001 0.000 0.620 120 A CB -0.597 18.403 19.000 -0.001 0.000 0.822 120 A HN 0.452 nan 8.150 nan 0.000 0.443 121 D N -0.083 120.314 120.400 -0.006 0.000 2.178 121 D HA -0.073 4.573 4.640 0.011 0.000 0.201 121 D C 1.596 177.889 176.300 -0.011 0.000 0.980 121 D CA 0.953 54.948 54.000 -0.008 0.000 0.842 121 D CB -0.181 40.612 40.800 -0.012 0.000 0.948 121 D HN 0.463 nan 8.370 nan 0.000 0.472 122 L N -0.070 121.146 121.223 -0.012 0.000 2.607 122 L HA 0.060 4.407 4.340 0.011 0.000 0.228 122 L C 0.138 177.006 176.870 -0.002 0.000 1.123 122 L CA -0.137 54.695 54.840 -0.013 0.000 0.890 122 L CB 0.068 42.116 42.059 -0.017 0.000 1.103 122 L HN -0.114 nan 8.230 nan 0.000 0.468 123 D N 1.357 121.757 120.400 0.000 0.000 2.689 123 D HA -0.208 4.439 4.640 0.011 0.000 0.237 123 D C -0.478 175.826 176.300 0.007 0.000 1.148 123 D CA 0.745 54.748 54.000 0.005 0.000 0.656 123 D CB -0.905 39.900 40.800 0.007 0.000 1.050 123 D HN 0.165 nan 8.370 nan 0.000 0.426 124 L N -0.003 121.224 121.223 0.006 0.000 2.334 124 L HA 0.592 4.939 4.340 0.011 0.000 0.273 124 L C -1.682 175.193 176.870 0.008 0.000 1.013 124 L CA -2.095 52.750 54.840 0.009 0.000 0.816 124 L CB 1.526 43.590 42.059 0.007 0.000 1.278 124 L HN -0.101 nan 8.230 nan 0.000 0.431 125 P HA -0.039 nan 4.420 nan 0.000 0.266 125 P C 0.477 177.780 177.300 0.006 0.000 1.195 125 P CA -0.313 62.792 63.100 0.008 0.000 0.768 125 P CB 0.614 32.320 31.700 0.011 0.000 0.838 126 L N 3.446 124.672 121.223 0.004 0.000 2.081 126 L HA -0.200 4.146 4.340 0.011 0.000 0.212 126 L C 1.487 178.358 176.870 0.002 0.000 1.080 126 L CA 2.076 56.917 54.840 0.002 0.000 0.754 126 L CB -1.126 40.934 42.059 0.002 0.000 0.893 126 L HN 0.437 nan 8.230 nan 0.000 0.433 127 D N -1.660 118.742 120.400 0.003 0.000 2.378 127 D HA -0.157 4.490 4.640 0.011 0.000 0.227 127 D C 1.631 177.934 176.300 0.004 0.000 1.012 127 D CA 0.626 54.627 54.000 0.003 0.000 0.905 127 D CB -0.321 40.480 40.800 0.003 0.000 0.895 127 D HN 0.365 nan 8.370 nan 0.000 0.532 128 R N -0.425 120.079 120.500 0.006 0.000 2.432 128 R HA 0.287 4.633 4.340 0.011 0.000 0.260 128 R C -0.464 175.838 176.300 0.004 0.000 0.935 128 R CA -0.135 55.970 56.100 0.008 0.000 1.080 128 R CB 1.351 31.659 30.300 0.015 0.000 1.155 128 R HN 0.026 nan 8.270 nan 0.000 0.531 129 V N 1.049 120.963 119.914 0.001 0.000 2.487 129 V HA 0.302 4.428 4.120 0.011 0.000 0.298 129 V C -0.916 175.177 176.094 -0.003 0.000 1.028 129 V CA -1.039 61.260 62.300 -0.002 0.000 0.860 129 V CB 1.859 33.680 31.823 -0.003 0.000 0.991 129 V HN 0.106 nan 8.190 nan 0.000 0.427 130 N N 2.764 121.462 118.700 -0.004 0.000 2.225 130 N HA 0.769 5.516 4.740 0.011 0.000 0.298 130 N C -1.564 173.943 175.510 -0.005 0.000 1.076 130 N CA -0.339 52.709 53.050 -0.004 0.000 0.792 130 N CB 2.285 40.769 38.487 -0.004 0.000 1.498 130 N HN 0.393 nan 8.380 nan 0.000 0.474 131 V N 2.565 122.476 119.914 -0.005 0.000 2.638 131 V HA 0.515 4.642 4.120 0.011 0.000 0.306 131 V C -0.553 175.538 176.094 -0.005 0.000 1.052 131 V CA -0.769 61.528 62.300 -0.005 0.000 0.885 131 V CB 1.739 33.559 31.823 -0.005 0.000 0.999 131 V HN 0.604 nan 8.190 nan 0.000 0.424 132 K N 2.598 122.995 120.400 -0.005 0.000 2.267 132 K HA 0.925 5.251 4.320 0.011 0.000 0.246 132 K C -0.693 175.903 176.600 -0.008 0.000 0.954 132 K CA -0.702 55.581 56.287 -0.006 0.000 0.824 132 K CB 2.727 35.224 32.500 -0.005 0.000 1.167 132 K HN 0.796 nan 8.250 nan 0.000 0.431 133 A N 2.119 124.933 122.820 -0.009 0.000 2.386 133 A HA 0.655 4.981 4.320 0.011 0.000 0.311 133 A C -1.163 176.413 177.584 -0.013 0.000 1.068 133 A CA -0.793 51.237 52.037 -0.012 0.000 0.743 133 A CB 1.112 20.104 19.000 -0.012 0.000 1.258 133 A HN 0.475 nan 8.150 nan 0.000 0.429 134 K N 1.035 121.425 120.400 -0.016 0.000 2.469 134 K HA 0.584 4.911 4.320 0.011 0.000 0.254 134 K C -0.066 176.521 176.600 -0.021 0.000 0.939 134 K CA -0.375 55.902 56.287 -0.016 0.000 0.812 134 K CB 2.031 34.524 32.500 -0.012 0.000 1.301 134 K HN 0.945 nan 8.250 nan 0.000 0.433 135 T N -1.723 112.818 114.554 -0.021 0.000 2.824 135 T HA 0.228 4.584 4.350 0.011 0.000 0.277 135 T C 0.608 175.292 174.700 -0.026 0.000 0.975 135 T CA -0.294 61.792 62.100 -0.023 0.000 0.966 135 T CB 0.711 69.567 68.868 -0.019 0.000 1.054 135 T HN 0.433 nan 8.240 nan 0.000 0.533 136 N N 0.212 118.893 118.700 -0.032 0.000 2.279 136 N HA 0.120 4.866 4.740 0.011 0.000 0.226 136 N C -0.334 175.154 175.510 -0.037 0.000 1.126 136 N CA -0.126 52.898 53.050 -0.043 0.000 0.846 136 N CB -0.338 38.106 38.487 -0.071 0.000 1.050 136 N HN 0.629 nan 8.380 nan 0.000 0.502 137 E N 0.956 121.141 120.200 -0.025 0.000 2.403 137 E HA -0.285 4.072 4.350 0.011 0.000 0.241 137 E C -0.375 176.215 176.600 -0.018 0.000 1.201 137 E CA 0.481 56.870 56.400 -0.018 0.000 0.721 137 E CB -0.888 28.801 29.700 -0.018 0.000 1.245 137 E HN 0.393 nan 8.360 nan 0.000 0.392 138 K N -2.681 117.708 120.400 -0.017 0.000 3.446 138 K HA -0.205 4.121 4.320 0.011 0.000 0.312 138 K C 0.356 176.945 176.600 -0.019 0.000 1.329 138 K CA 0.982 57.263 56.287 -0.011 0.000 0.935 138 K CB -1.735 30.763 32.500 -0.002 0.000 1.281 138 K HN 0.342 nan 8.250 nan 0.000 0.457 139 L N 0.910 122.111 121.223 -0.038 0.000 2.312 139 L HA 0.498 4.844 4.340 0.011 0.000 0.281 139 L C 1.316 178.132 176.870 -0.090 0.000 1.070 139 L CA 0.734 55.544 54.840 -0.051 0.000 0.805 139 L CB 1.487 43.513 42.059 -0.054 0.000 1.174 139 L HN 0.425 nan 8.230 nan 0.000 0.434 140 G N 1.890 110.644 108.800 -0.076 0.000 2.782 140 G HA2 -0.357 3.610 3.960 0.011 0.000 0.228 140 G HA3 -0.357 3.610 3.960 0.011 0.000 0.228 140 G C 0.078 174.928 174.900 -0.082 0.000 1.372 140 G CA 0.406 45.431 45.100 -0.124 0.000 0.862 140 G HN 0.840 nan 8.290 nan 0.000 0.547 141 Y N -1.208 119.108 120.300 0.026 0.000 2.207 141 Y HA 0.131 4.687 4.550 0.010 0.000 0.287 141 Y C 2.733 178.651 175.900 0.030 0.000 1.156 141 Y CA 1.791 59.908 58.100 0.029 0.000 1.182 141 Y CB -0.713 37.765 38.460 0.031 0.000 0.979 141 Y HN 0.408 nan 8.280 nan 0.000 0.521 142 L N 0.738 121.809 121.223 -0.254 0.000 2.017 142 L HA -0.089 4.257 4.340 0.011 0.000 0.208 142 L C 2.821 179.673 176.870 -0.030 0.000 1.073 142 L CA 1.418 56.214 54.840 -0.075 0.000 0.745 142 L CB -1.167 40.787 42.059 -0.174 0.000 0.894 142 L HN 0.497 nan 8.230 nan 0.000 0.432 143 G N -0.385 108.376 108.800 -0.066 0.000 2.471 143 G HA2 -0.182 3.785 3.960 0.011 0.000 0.219 143 G HA3 -0.182 3.785 3.960 0.011 0.000 0.219 143 G C 1.625 176.531 174.900 0.011 0.000 1.125 143 G CA 0.132 45.217 45.100 -0.027 0.000 0.775 143 G HN 0.309 nan 8.290 nan 0.000 0.548 144 R N -0.142 120.377 120.500 0.032 0.000 2.334 144 R HA 0.237 4.583 4.340 0.011 0.000 0.220 144 R C 1.529 177.874 176.300 0.076 0.000 0.917 144 R CA 0.381 56.514 56.100 0.054 0.000 1.073 144 R CB 0.227 30.566 30.300 0.065 0.000 1.056 144 R HN 0.302 nan 8.270 nan 0.000 0.506 145 G N 1.725 110.575 108.800 0.083 0.000 2.176 145 G HA2 -0.300 3.667 3.960 0.011 0.000 0.252 145 G HA3 -0.300 3.667 3.960 0.011 0.000 0.252 145 G C 0.377 175.351 174.900 0.124 0.000 1.024 145 G CA 0.363 45.526 45.100 0.106 0.000 0.755 145 G HN 0.463 nan 8.290 nan 0.000 0.507 146 E N -0.649 119.636 120.200 0.142 0.000 2.447 146 E HA 0.410 4.766 4.350 0.011 0.000 0.195 146 E C 1.382 178.069 176.600 0.145 0.000 1.028 146 E CA 0.509 56.992 56.400 0.139 0.000 0.876 146 E CB 0.602 30.391 29.700 0.149 0.000 0.885 146 E HN 0.761 nan 8.360 nan 0.000 0.500 147 G N 0.387 109.301 108.800 0.190 0.000 2.608 147 G HA2 0.578 4.545 3.960 0.011 0.000 0.291 147 G HA3 0.578 4.545 3.960 0.011 0.000 0.291 147 G C -1.593 173.396 174.900 0.148 0.000 1.425 147 G CA -0.809 44.393 45.100 0.170 0.000 0.787 147 G HN -0.018 nan 8.290 nan 0.000 0.484 148 I N 0.388 121.024 120.570 0.110 0.000 2.498 148 I HA 0.427 4.604 4.170 0.011 0.000 0.290 148 I C -0.381 175.761 176.117 0.041 0.000 1.032 148 I CA -0.638 60.697 61.300 0.059 0.000 1.073 148 I CB 2.447 40.457 38.000 0.016 0.000 1.251 148 I HN 0.607 nan 8.210 nan 0.000 0.426 149 E N 4.676 124.883 120.200 0.013 0.000 2.202 149 E HA 0.813 5.169 4.350 0.011 0.000 0.272 149 E C -1.434 175.126 176.600 -0.066 0.000 0.951 149 E CA -0.703 55.663 56.400 -0.058 0.000 0.813 149 E CB 2.170 31.870 29.700 0.001 0.000 1.151 149 E HN 0.715 nan 8.360 nan 0.000 0.398 150 A N 3.375 126.122 122.820 -0.121 0.000 2.414 150 A HA 0.489 4.815 4.320 0.011 0.000 0.306 150 A C -1.249 176.307 177.584 -0.047 0.000 1.054 150 A CA -0.671 51.327 52.037 -0.065 0.000 0.724 150 A CB 1.679 20.648 19.000 -0.051 0.000 1.267 150 A HN 0.657 nan 8.150 nan 0.000 0.418 151 Q N -0.050 119.760 119.800 0.017 0.000 2.377 151 Q HA 0.761 5.107 4.340 0.011 0.000 0.271 151 Q C -0.635 175.389 176.000 0.041 0.000 1.077 151 Q CA -0.777 55.065 55.803 0.066 0.000 0.820 151 Q CB 2.605 31.395 28.738 0.086 0.000 1.347 151 Q HN 1.101 nan 8.270 nan 0.000 0.444 152 A N 0.780 123.629 122.820 0.049 0.000 2.556 152 A HA 0.939 5.265 4.320 0.011 0.000 0.294 152 A C -1.742 175.858 177.584 0.027 0.000 1.091 152 A CA -0.474 51.579 52.037 0.028 0.000 0.704 152 A CB 1.849 20.860 19.000 0.019 0.000 1.300 152 A HN 0.698 nan 8.150 nan 0.000 0.406 153 A N -0.057 122.771 122.820 0.014 0.000 2.449 153 A HA 0.950 5.277 4.320 0.011 0.000 0.302 153 A C -0.391 177.193 177.584 0.000 0.000 1.048 153 A CA 0.040 52.082 52.037 0.009 0.000 0.708 153 A CB 1.460 20.464 19.000 0.007 0.000 1.274 153 A HN 2.535 nan 8.150 nan 0.000 0.410 154 A N 1.051 123.869 122.820 -0.004 0.000 2.449 154 A HA 0.733 5.059 4.320 0.011 0.000 0.302 154 A C -1.539 176.045 177.584 0.000 0.000 1.048 154 A CA -0.426 51.606 52.037 -0.008 0.000 0.708 154 A CB 1.357 20.342 19.000 -0.025 0.000 1.274 154 A HN 1.718 nan 8.150 nan 0.000 0.410 155 L N 3.118 124.352 121.223 0.018 0.000 2.313 155 L HA 0.806 5.152 4.340 0.011 0.000 0.283 155 L C -0.274 176.648 176.870 0.086 0.000 1.013 155 L CA -0.358 54.517 54.840 0.057 0.000 0.816 155 L CB 1.734 43.827 42.059 0.056 0.000 1.236 155 L HN 1.057 nan 8.230 nan 0.000 0.419 156 V N 3.149 123.126 119.914 0.104 0.000 3.126 156 V HA 0.891 5.018 4.120 0.011 0.000 0.314 156 V C -1.377 174.835 176.094 0.197 0.000 1.138 156 V CA -0.790 61.578 62.300 0.113 0.000 1.034 156 V CB 1.925 33.739 31.823 -0.014 0.000 1.075 156 V HN 0.673 nan 8.190 nan 0.000 0.442 157 V N 1.308 121.325 119.914 0.170 0.000 2.808 157 V HA 0.643 4.769 4.120 0.011 0.000 0.308 157 V C -0.147 176.021 176.094 0.122 0.000 1.099 157 V CA -0.581 61.721 62.300 0.002 0.000 0.920 157 V CB 1.902 33.515 31.823 -0.350 0.000 1.014 157 V HN 1.240 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.532 120.500 0.053 0.000 2.786 158 R HA 0.000 4.346 4.340 0.011 0.000 0.208 158 R CA 0.000 55.992 56.100 -0.179 0.000 0.921 158 R CB 0.000 30.135 30.300 -0.275 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535