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 3k14_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX 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 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.312 0.000 1.302 2 D N 1.541 121.761 120.400 -0.300 0.000 2.713 2 D HA 0.555 5.195 4.640 -0.000 0.000 0.229 2 D C -1.058 175.157 176.300 -0.142 0.000 1.136 2 D CA 0.103 54.022 54.000 -0.135 0.000 1.010 2 D CB -1.189 39.562 40.800 -0.081 0.000 1.084 2 D HN 0.344 nan 8.370 nan 0.000 0.495 3 F N 1.793 121.793 119.950 0.083 0.000 2.459 3 F HA 0.373 4.900 4.527 -0.000 0.000 0.346 3 F C 1.339 177.188 175.800 0.083 0.000 1.128 3 F CA -0.052 57.999 58.000 0.084 0.000 1.268 3 F CB 0.672 39.703 39.000 0.052 0.000 1.161 3 F HN -0.094 nan 8.300 nan 0.000 0.583 4 R N 3.018 123.678 120.500 0.267 0.000 2.698 4 R HA 0.600 4.940 4.340 -0.000 0.000 0.275 4 R C -0.981 175.366 176.300 0.077 0.000 1.001 4 R CA -0.870 55.305 56.100 0.124 0.000 0.896 4 R CB 2.030 32.341 30.300 0.019 0.000 1.218 4 R HN 0.781 nan 8.270 nan 0.000 0.462 5 I N -2.105 118.490 120.570 0.041 0.000 2.648 5 I HA 0.905 5.075 4.170 -0.000 0.000 0.304 5 I C 0.018 176.133 176.117 -0.003 0.000 1.009 5 I CA -0.897 60.414 61.300 0.019 0.000 1.114 5 I CB 2.507 40.519 38.000 0.019 0.000 1.293 5 I HN 0.538 nan 8.210 nan 0.000 0.449 6 G N 3.494 112.291 108.800 -0.005 0.000 2.574 6 G HA2 0.653 4.613 3.960 -0.000 0.000 0.299 6 G HA3 0.653 4.613 3.960 -0.000 0.000 0.299 6 G C -1.705 173.204 174.900 0.014 0.000 1.298 6 G CA -0.644 44.455 45.100 -0.002 0.000 0.952 6 G HN 0.841 nan 8.290 nan 0.000 0.477 7 Q N -0.512 119.306 119.800 0.029 0.000 2.359 7 Q HA 0.764 5.104 4.340 -0.000 0.000 0.274 7 Q C -0.438 175.605 176.000 0.071 0.000 1.074 7 Q CA -0.929 54.901 55.803 0.045 0.000 0.810 7 Q CB 2.128 30.891 28.738 0.041 0.000 1.342 7 Q HN 0.946 nan 8.270 nan 0.000 0.427 8 G N 0.830 109.683 108.800 0.090 0.000 2.571 8 G HA2 0.584 4.544 3.960 -0.000 0.000 0.304 8 G HA3 0.584 4.544 3.960 -0.000 0.000 0.304 8 G C -2.276 172.736 174.900 0.187 0.000 1.314 8 G CA -0.864 44.311 45.100 0.126 0.000 0.975 8 G HN 0.604 nan 8.290 nan 0.000 0.485 9 Y N 0.993 121.329 120.300 0.059 0.000 2.457 9 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 9 Y C -1.627 174.319 175.900 0.077 0.000 0.994 9 Y CA -0.845 57.291 58.100 0.059 0.000 1.031 9 Y CB 2.730 41.218 38.460 0.047 0.000 1.246 9 Y HN 0.608 nan 8.280 nan 0.000 0.449 10 D N 3.312 123.343 120.400 -0.615 0.000 2.655 10 D HA 0.577 5.217 4.640 -0.000 0.000 0.229 10 D C -2.017 173.913 176.300 -0.616 0.000 1.229 10 D CA -0.248 53.458 54.000 -0.491 0.000 0.807 10 D CB 2.683 43.460 40.800 -0.037 0.000 1.514 10 D HN 0.528 nan 8.370 nan 0.000 0.444 11 V N 3.031 122.687 119.914 -0.431 0.000 2.932 11 V HA 0.559 4.679 4.120 -0.000 0.000 0.307 11 V C -1.725 174.203 176.094 -0.276 0.000 1.147 11 V CA -0.317 61.843 62.300 -0.233 0.000 0.951 11 V CB 2.104 33.845 31.823 -0.136 0.000 1.031 11 V HN 0.710 nan 8.190 nan 0.000 0.426 12 H N 3.497 122.550 119.070 -0.029 0.000 2.895 12 H HA 0.441 4.998 4.556 0.000 0.000 0.373 12 H C -0.948 174.381 175.328 0.002 0.000 1.174 12 H CA -0.651 55.392 56.048 -0.008 0.000 1.144 12 H CB 2.366 32.126 29.762 -0.004 0.000 1.793 12 H HN 0.666 nan 8.280 nan 0.000 0.551 13 Q N 1.516 121.383 119.800 0.112 0.000 2.352 13 Q HA 0.222 4.562 4.340 -0.000 0.000 0.260 13 Q C -0.214 175.844 176.000 0.097 0.000 0.976 13 Q CA -0.209 55.641 55.803 0.077 0.000 0.881 13 Q CB 1.197 29.960 28.738 0.041 0.000 1.235 13 Q HN 0.272 nan 8.270 nan 0.000 0.419 14 L N 3.203 124.482 121.223 0.094 0.000 2.276 14 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 14 L C -0.294 176.622 176.870 0.076 0.000 1.061 14 L CA -0.612 54.289 54.840 0.102 0.000 0.807 14 L CB 0.922 43.068 42.059 0.146 0.000 1.177 14 L HN 0.405 nan 8.230 nan 0.000 0.429 15 V N 1.992 121.941 119.914 0.060 0.000 3.007 15 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 15 V C -2.731 173.372 176.094 0.014 0.000 1.120 15 V CA -2.619 59.701 62.300 0.033 0.000 0.980 15 V CB 1.859 33.699 31.823 0.029 0.000 1.033 15 V HN 0.429 nan 8.190 nan 0.000 0.429 16 P HA 0.395 nan 4.420 nan 0.000 0.269 16 P C 0.912 178.204 177.300 -0.014 0.000 1.215 16 P CA 1.724 64.811 63.100 -0.022 0.000 0.780 16 P CB 0.903 32.590 31.700 -0.023 0.000 0.898 17 G N 0.521 109.309 108.800 -0.021 0.000 2.148 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 17 G C 0.028 174.923 174.900 -0.009 0.000 0.981 17 G CA -0.317 44.774 45.100 -0.015 0.000 0.670 17 G HN 0.548 nan 8.290 nan 0.000 0.528 18 R N -0.123 120.373 120.500 -0.006 0.000 2.670 18 R HA 0.476 4.816 4.340 -0.000 0.000 0.289 18 R C -2.838 173.462 176.300 0.000 0.000 0.965 18 R CA -1.916 54.182 56.100 -0.004 0.000 0.899 18 R CB 1.796 32.096 30.300 0.000 0.000 1.173 18 R HN 0.031 nan 8.270 nan 0.000 0.456 19 P HA 0.061 nan 4.420 nan 0.000 0.271 19 P C -0.577 176.718 177.300 -0.009 0.000 1.216 19 P CA -0.552 62.544 63.100 -0.008 0.000 0.776 19 P CB 0.496 32.182 31.700 -0.023 0.000 0.881 20 L N 4.959 126.186 121.223 0.006 0.000 2.268 20 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 20 L C -0.839 175.985 176.870 -0.077 0.000 1.064 20 L CA 0.186 55.016 54.840 -0.017 0.000 0.824 20 L CB -0.702 41.371 42.059 0.024 0.000 1.202 20 L HN 0.237 nan 8.230 nan 0.000 0.433 21 I N 6.824 127.335 120.570 -0.098 0.000 2.410 21 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 21 I C -0.679 175.354 176.117 -0.141 0.000 1.009 21 I CA -0.289 60.940 61.300 -0.117 0.000 1.111 21 I CB 1.368 39.305 38.000 -0.106 0.000 1.262 21 I HN 0.465 nan 8.210 nan 0.000 0.443 22 I N 4.870 125.358 120.570 -0.136 0.000 2.499 22 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 22 I C 0.839 176.895 176.117 -0.101 0.000 1.048 22 I CA -0.623 60.600 61.300 -0.128 0.000 1.062 22 I CB 2.049 39.977 38.000 -0.120 0.000 1.238 22 I HN 0.810 nan 8.210 nan 0.000 0.426 23 G N 4.073 112.816 108.800 -0.094 0.000 2.283 23 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.280 23 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.280 23 G C 1.022 175.886 174.900 -0.060 0.000 1.029 23 G CA 0.738 45.798 45.100 -0.067 0.000 0.840 23 G HN 1.638 nan 8.290 nan 0.000 0.505 24 G N -3.236 105.518 108.800 -0.076 0.000 2.184 24 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.264 24 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.264 24 G C 0.435 175.299 174.900 -0.060 0.000 0.975 24 G CA 0.616 45.677 45.100 -0.064 0.000 0.642 24 G HN 1.684 nan 8.290 nan 0.000 0.536 25 V N 1.951 121.822 119.914 -0.070 0.000 2.383 25 V HA 0.501 4.621 4.120 -0.000 0.000 0.275 25 V C 0.758 176.781 176.094 -0.120 0.000 1.036 25 V CA 0.020 62.274 62.300 -0.077 0.000 0.889 25 V CB 1.498 33.283 31.823 -0.063 0.000 0.985 25 V HN 0.265 nan 8.190 nan 0.000 0.459 26 T N 7.175 121.671 114.554 -0.097 0.000 2.752 26 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 26 T C -0.037 174.569 174.700 -0.156 0.000 0.923 26 T CA 0.253 62.293 62.100 -0.101 0.000 1.112 26 T CB -0.126 68.708 68.868 -0.056 0.000 0.884 26 T HN 0.380 nan 8.240 nan 0.000 0.525 27 I N 5.956 126.403 120.570 -0.206 0.000 2.354 27 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 27 I C -2.107 173.961 176.117 -0.082 0.000 0.989 27 I CA -2.808 58.308 61.300 -0.307 0.000 1.188 27 I CB 1.584 39.310 38.000 -0.457 0.000 1.342 27 I HN 0.296 nan 8.210 nan 0.000 0.457 28 P HA 0.012 nan 4.420 nan 0.000 0.260 28 P C -1.345 176.063 177.300 0.179 0.000 1.185 28 P CA 0.613 63.756 63.100 0.072 0.000 0.763 28 P CB 0.029 31.779 31.700 0.083 0.000 0.776 29 Y N 1.475 121.760 120.300 -0.024 0.000 2.583 29 Y HA 0.042 4.591 4.550 -0.000 0.000 0.330 29 Y C 1.016 176.907 175.900 -0.015 0.000 1.185 29 Y CA -0.903 57.186 58.100 -0.018 0.000 1.107 29 Y CB 1.318 39.761 38.460 -0.028 0.000 1.344 29 Y HN 0.399 nan 8.280 nan 0.000 0.463 30 E N 2.686 122.560 120.200 -0.543 0.000 2.347 30 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 30 E C -0.305 176.124 176.600 -0.285 0.000 1.008 30 E CA 0.851 57.031 56.400 -0.367 0.000 0.852 30 E CB 0.653 30.133 29.700 -0.366 0.000 0.783 30 E HN 0.582 nan 8.360 nan 0.000 0.505 31 R N -0.690 119.618 120.500 -0.319 0.000 2.912 31 R HA 0.689 5.029 4.340 -0.000 0.000 0.262 31 R C -0.231 176.155 176.300 0.144 0.000 1.057 31 R CA -0.367 55.708 56.100 -0.042 0.000 0.981 31 R CB 2.202 32.497 30.300 -0.008 0.000 1.201 31 R HN 0.104 nan 8.270 nan 0.000 0.484 32 G N 0.347 109.203 108.800 0.093 0.000 2.766 32 G HA2 0.535 4.495 3.960 -0.000 0.000 0.288 32 G HA3 0.535 4.495 3.960 -0.000 0.000 0.288 32 G C -1.379 173.548 174.900 0.045 0.000 1.408 32 G CA -0.864 44.278 45.100 0.071 0.000 0.852 32 G HN 0.258 nan 8.290 nan 0.000 0.487 33 L N 0.283 121.505 121.223 -0.002 0.000 2.326 33 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 33 L C -0.239 176.618 176.870 -0.022 0.000 1.092 33 L CA -0.716 54.116 54.840 -0.014 0.000 0.810 33 L CB 1.501 43.504 42.059 -0.094 0.000 1.153 33 L HN 0.338 nan 8.230 nan 0.000 0.439 34 L N 2.796 124.048 121.223 0.048 0.000 2.276 34 L HA 0.793 5.133 4.340 -0.000 0.000 0.286 34 L C 0.150 177.107 176.870 0.145 0.000 1.061 34 L CA 0.540 55.423 54.840 0.072 0.000 0.807 34 L CB 0.962 43.072 42.059 0.084 0.000 1.177 34 L HN 0.635 nan 8.230 nan 0.000 0.429 35 G N 1.096 109.945 108.800 0.082 0.000 2.559 35 G HA2 0.406 4.366 3.960 -0.000 0.000 0.291 35 G HA3 0.406 4.366 3.960 -0.000 0.000 0.291 35 G C 0.069 175.019 174.900 0.084 0.000 1.424 35 G CA 0.141 45.325 45.100 0.140 0.000 0.786 35 G HN 0.884 nan 8.290 nan 0.000 0.485 36 H N -1.010 118.121 119.070 0.101 0.000 2.389 36 H HA 0.406 4.962 4.556 -0.000 0.000 0.299 36 H C 2.136 177.494 175.328 0.050 0.000 1.081 36 H CA 2.629 58.716 56.048 0.066 0.000 1.345 36 H CB -0.191 29.610 29.762 0.066 0.000 1.393 36 H HN 0.757 nan 8.280 nan 0.000 0.520 37 S N -0.243 115.497 115.700 0.067 0.000 2.481 37 S HA 0.168 4.638 4.470 -0.000 0.000 0.267 37 S C 1.246 175.852 174.600 0.010 0.000 1.174 37 S CA 0.293 58.523 58.200 0.049 0.000 1.027 37 S CB 0.523 63.783 63.200 0.101 0.000 1.117 37 S HN 0.755 nan 8.310 nan 0.000 0.495 38 D N 0.274 120.664 120.400 -0.017 0.000 2.378 38 D HA 0.177 4.817 4.640 -0.000 0.000 0.227 38 D C 0.754 176.959 176.300 -0.160 0.000 1.012 38 D CA 0.911 54.868 54.000 -0.072 0.000 0.905 38 D CB -0.775 39.980 40.800 -0.074 0.000 0.895 38 D HN 0.938 nan 8.370 nan 0.000 0.532 39 A N 0.277 122.978 122.820 -0.199 0.000 2.869 39 A HA -0.229 4.091 4.320 -0.000 0.000 0.280 39 A C 0.324 177.505 177.584 -0.672 0.000 1.458 39 A CA 0.685 52.406 52.037 -0.527 0.000 0.776 39 A CB -2.431 16.263 19.000 -0.510 0.000 1.028 39 A HN 0.403 nan 8.150 nan 0.000 0.547 40 D N 0.260 120.265 120.400 -0.658 0.000 2.398 40 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 40 D C 1.272 177.166 176.300 -0.676 0.000 1.287 40 D CA 0.901 54.575 54.000 -0.543 0.000 0.992 40 D CB 0.817 41.402 40.800 -0.358 0.000 1.071 40 D HN 0.493 nan 8.370 nan 0.000 0.514 41 V N 5.338 125.028 119.914 -0.375 0.000 2.407 41 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 41 V C 2.101 178.143 176.094 -0.087 0.000 1.055 41 V CA 1.443 63.671 62.300 -0.119 0.000 1.049 41 V CB -0.231 31.615 31.823 0.039 0.000 0.662 41 V HN 0.537 nan 8.190 nan 0.000 0.455 42 L N -0.336 120.819 121.223 -0.113 0.000 2.044 42 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 42 L C 2.176 179.020 176.870 -0.043 0.000 1.075 42 L CA 2.039 56.841 54.840 -0.063 0.000 0.747 42 L CB -0.573 41.448 42.059 -0.063 0.000 0.903 42 L HN 0.283 nan 8.230 nan 0.000 0.435 43 L N -1.223 119.950 121.223 -0.083 0.000 2.093 43 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 43 L C 2.535 179.462 176.870 0.095 0.000 1.085 43 L CA 1.436 56.261 54.840 -0.025 0.000 0.755 43 L CB -0.943 41.084 42.059 -0.052 0.000 0.904 43 L HN 0.452 nan 8.230 nan 0.000 0.435 44 H N -0.337 118.742 119.070 0.016 0.000 2.319 44 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 44 H C 2.377 177.738 175.328 0.055 0.000 1.092 44 H CA 0.808 56.893 56.048 0.063 0.000 1.302 44 H CB 0.091 29.919 29.762 0.109 0.000 1.373 44 H HN 0.402 nan 8.280 nan 0.000 0.497 45 A N 1.091 124.002 122.820 0.152 0.000 1.902 45 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 45 A C 2.398 180.021 177.584 0.065 0.000 1.181 45 A CA 1.338 53.429 52.037 0.090 0.000 0.623 45 A CB -0.651 18.374 19.000 0.042 0.000 0.818 45 A HN 0.297 nan 8.150 nan 0.000 0.443 46 I N -0.566 120.027 120.570 0.038 0.000 2.226 46 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 46 I C 2.612 178.708 176.117 -0.035 0.000 1.100 46 I CA 1.699 62.999 61.300 0.001 0.000 1.374 46 I CB -0.661 37.331 38.000 -0.014 0.000 1.057 46 I HN 0.246 nan 8.210 nan 0.000 0.413 47 T N -0.008 114.531 114.554 -0.025 0.000 2.665 47 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 47 T C 1.583 176.217 174.700 -0.111 0.000 1.035 47 T CA 1.874 63.898 62.100 -0.127 0.000 1.151 47 T CB -0.344 68.532 68.868 0.014 0.000 0.862 47 T HN 0.288 nan 8.240 nan 0.000 0.438 48 D N 0.787 121.235 120.400 0.081 0.000 2.117 48 D HA 0.007 4.647 4.640 -0.000 0.000 0.197 48 D C 2.279 178.638 176.300 0.098 0.000 0.987 48 D CA 1.148 55.245 54.000 0.162 0.000 0.829 48 D CB -0.433 40.466 40.800 0.165 0.000 0.961 48 D HN 0.379 nan 8.370 nan 0.000 0.460 49 A N 0.128 122.974 122.820 0.042 0.000 1.902 49 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 49 A C 2.373 179.943 177.584 -0.023 0.000 1.181 49 A CA 0.983 53.032 52.037 0.019 0.000 0.623 49 A CB -0.726 18.282 19.000 0.013 0.000 0.818 49 A HN 0.257 nan 8.150 nan 0.000 0.443 50 L N -2.037 119.132 121.223 -0.091 0.000 2.027 50 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 50 L C 2.474 179.268 176.870 -0.127 0.000 1.074 50 L CA 1.153 55.900 54.840 -0.156 0.000 0.745 50 L CB -0.591 41.316 42.059 -0.252 0.000 0.898 50 L HN 0.331 nan 8.230 nan 0.000 0.433 51 F N 0.483 120.384 119.950 -0.082 0.000 2.126 51 F HA -0.151 4.375 4.527 -0.000 0.000 0.299 51 F C 2.476 178.226 175.800 -0.084 0.000 1.096 51 F CA 1.253 59.191 58.000 -0.103 0.000 1.255 51 F CB -1.503 37.437 39.000 -0.099 0.000 0.997 51 F HN 0.027 nan 8.300 nan 0.000 0.479 52 G N -0.755 108.123 108.800 0.130 0.000 2.418 52 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 52 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 52 G C 1.904 176.789 174.900 -0.024 0.000 1.158 52 G CA 0.852 45.984 45.100 0.053 0.000 0.771 52 G HN 0.466 nan 8.290 nan 0.000 0.545 53 A N 0.868 123.645 122.820 -0.071 0.000 1.969 53 A HA 0.381 4.701 4.320 -0.000 0.000 0.218 53 A C 2.558 179.931 177.584 -0.351 0.000 1.169 53 A CA 1.962 53.910 52.037 -0.150 0.000 0.635 53 A CB -0.429 18.492 19.000 -0.131 0.000 0.810 53 A HN 0.785 nan 8.150 nan 0.000 0.445 54 A N -1.676 120.898 122.820 -0.410 0.000 2.251 54 A HA 0.512 4.832 4.320 -0.000 0.000 0.209 54 A C 1.363 178.794 177.584 -0.255 0.000 1.187 54 A CA 1.043 52.640 52.037 -0.732 0.000 0.823 54 A CB -0.914 17.800 19.000 -0.476 0.000 0.846 54 A HN 1.982 nan 8.150 nan 0.000 0.486 55 A N -1.205 121.552 122.820 -0.105 0.000 2.745 55 A HA -0.158 4.162 4.320 -0.000 0.000 0.296 55 A C 0.661 178.271 177.584 0.042 0.000 1.500 55 A CA 1.192 53.227 52.037 -0.003 0.000 0.766 55 A CB -2.292 16.720 19.000 0.021 0.000 1.030 55 A HN 0.656 nan 8.150 nan 0.000 0.489 56 L N -1.306 119.962 121.223 0.074 0.000 2.769 56 L HA 0.474 4.814 4.340 -0.000 0.000 0.240 56 L C 1.677 178.568 176.870 0.035 0.000 1.163 56 L CA 0.513 55.418 54.840 0.108 0.000 0.962 56 L CB -0.217 41.974 42.059 0.220 0.000 1.258 56 L HN 1.444 nan 8.230 nan 0.000 0.513 57 G N 1.556 110.354 108.800 -0.003 0.000 2.669 57 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.250 57 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.250 57 G C -0.874 174.010 174.900 -0.027 0.000 1.247 57 G CA 0.075 45.141 45.100 -0.058 0.000 0.958 57 G HN 0.457 nan 8.290 nan 0.000 0.559 58 D N -1.676 118.665 120.400 -0.097 0.000 2.643 58 D HA 0.572 5.212 4.640 -0.000 0.000 0.283 58 D C 1.046 177.314 176.300 -0.053 0.000 1.242 58 D CA -0.090 53.917 54.000 0.012 0.000 0.863 58 D CB 0.564 41.392 40.800 0.047 0.000 1.382 58 D HN 0.920 nan 8.370 nan 0.000 0.444 59 I N 0.224 120.892 120.570 0.164 0.000 2.286 59 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 59 I C 1.957 178.116 176.117 0.071 0.000 1.115 59 I CA 2.015 63.444 61.300 0.216 0.000 1.392 59 I CB -0.257 37.918 38.000 0.292 0.000 1.065 59 I HN 0.625 nan 8.210 nan 0.000 0.418 60 G N 1.007 109.823 108.800 0.027 0.000 2.422 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 60 G C 1.676 176.535 174.900 -0.068 0.000 1.146 60 G CA 0.873 45.973 45.100 -0.001 0.000 0.769 60 G HN 0.536 nan 8.290 nan 0.000 0.547 61 R N -1.399 119.012 120.500 -0.148 0.000 2.200 61 R HA 0.155 4.495 4.340 -0.000 0.000 0.208 61 R C 1.970 178.023 176.300 -0.412 0.000 1.033 61 R CA 1.006 56.957 56.100 -0.249 0.000 1.000 61 R CB -0.502 29.634 30.300 -0.274 0.000 0.906 61 R HN 0.365 nan 8.270 nan 0.000 0.462 62 H N -0.955 117.806 119.070 -0.514 0.000 2.431 62 H HA 0.171 4.727 4.556 -0.000 0.000 0.295 62 H C -0.104 174.855 175.328 -0.616 0.000 1.038 62 H CA 0.755 56.336 56.048 -0.778 0.000 1.360 62 H CB 0.309 29.212 29.762 -1.432 0.000 1.433 62 H HN 0.076 nan 8.280 nan 0.000 0.536 75 S N -0.892 114.789 115.700 -0.032 0.000 2.453 75 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 75 S C 1.569 176.148 174.600 -0.035 0.000 1.005 75 S CA 0.680 58.879 58.200 -0.002 0.000 0.949 75 S CB -0.276 62.916 63.200 -0.014 0.000 0.774 75 S HN 0.371 nan 8.310 nan 0.000 0.510 76 R N 1.278 121.747 120.500 -0.051 0.000 2.090 76 R HA 0.096 4.436 4.340 -0.000 0.000 0.228 76 R C 2.609 178.874 176.300 -0.058 0.000 1.110 76 R CA 1.110 57.181 56.100 -0.048 0.000 0.973 76 R CB -0.453 29.821 30.300 -0.043 0.000 0.869 76 R HN 0.387 nan 8.270 nan 0.000 0.440 77 A N 1.470 124.248 122.820 -0.071 0.000 1.902 77 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 77 A C 2.173 179.674 177.584 -0.139 0.000 1.181 77 A CA 1.170 53.156 52.037 -0.085 0.000 0.623 77 A CB -0.523 18.427 19.000 -0.084 0.000 0.818 77 A HN 0.162 nan 8.150 nan 0.000 0.443 78 L N -1.208 119.887 121.223 -0.213 0.000 2.093 78 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 78 L C 2.540 179.325 176.870 -0.140 0.000 1.085 78 L CA 1.030 55.635 54.840 -0.391 0.000 0.755 78 L CB -0.541 41.237 42.059 -0.469 0.000 0.904 78 L HN 0.447 nan 8.230 nan 0.000 0.435 79 L N 0.079 121.261 121.223 -0.068 0.000 2.056 79 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 79 L C 2.711 179.555 176.870 -0.044 0.000 1.078 79 L CA 1.640 56.452 54.840 -0.046 0.000 0.749 79 L CB -0.459 41.577 42.059 -0.038 0.000 0.901 79 L HN 0.066 nan 8.230 nan 0.000 0.433 80 R N -0.637 119.842 120.500 -0.034 0.000 2.081 80 R HA -0.200 4.139 4.340 -0.000 0.000 0.235 80 R C 2.207 178.518 176.300 0.019 0.000 1.131 80 R CA 1.434 57.526 56.100 -0.013 0.000 0.960 80 R CB -0.347 29.945 30.300 -0.013 0.000 0.856 80 R HN 0.353 nan 8.270 nan 0.000 0.436 81 E N 0.616 120.842 120.200 0.044 0.000 2.072 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 81 E C 1.917 178.644 176.600 0.213 0.000 0.985 81 E CA 1.221 57.712 56.400 0.152 0.000 0.801 81 E CB -0.479 29.347 29.700 0.210 0.000 0.750 81 E HN 0.322 nan 8.360 nan 0.000 0.452 82 C N 0.319 119.722 119.300 0.172 0.000 2.393 82 C HA -0.113 4.347 4.460 -0.000 0.000 0.276 82 C C 2.791 177.698 174.990 -0.138 0.000 1.215 82 C CA 1.869 60.806 59.018 -0.134 0.000 1.743 82 C CB -1.434 26.004 27.740 -0.504 0.000 2.044 82 C HN 0.553 nan 8.230 nan 0.000 0.464 83 A N -0.440 122.328 122.820 -0.087 0.000 1.908 83 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 83 A C 2.461 180.056 177.584 0.019 0.000 1.181 83 A CA 2.496 54.507 52.037 -0.042 0.000 0.627 83 A CB -1.356 17.628 19.000 -0.027 0.000 0.818 83 A HN 0.740 nan 8.150 nan 0.000 0.445 84 S N -0.643 115.085 115.700 0.047 0.000 2.356 84 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 84 S C 2.188 176.849 174.600 0.101 0.000 1.032 84 S CA 1.591 59.835 58.200 0.074 0.000 1.005 84 S CB -0.321 62.931 63.200 0.086 0.000 0.867 84 S HN 0.635 nan 8.310 nan 0.000 0.449 85 R N 0.025 120.606 120.500 0.135 0.000 2.115 85 R HA -0.000 4.340 4.340 -0.000 0.000 0.230 85 R C 2.264 178.672 176.300 0.180 0.000 1.111 85 R CA 1.359 57.565 56.100 0.177 0.000 0.976 85 R CB -0.521 29.929 30.300 0.249 0.000 0.870 85 R HN 0.320 nan 8.270 nan 0.000 0.445 86 V N 0.970 120.966 119.914 0.137 0.000 2.295 86 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 86 V C 2.413 178.638 176.094 0.219 0.000 1.049 86 V CA 2.049 64.447 62.300 0.163 0.000 1.024 86 V CB -0.644 31.207 31.823 0.047 0.000 0.648 86 V HN 0.411 nan 8.190 nan 0.000 0.447 87 A N -0.636 122.266 122.820 0.136 0.000 1.930 87 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 87 A C 2.175 179.812 177.584 0.089 0.000 1.175 87 A CA 1.998 54.098 52.037 0.106 0.000 0.627 87 A CB -0.534 18.506 19.000 0.067 0.000 0.815 87 A HN 0.559 nan 8.150 nan 0.000 0.443 88 Q N -0.196 119.664 119.800 0.100 0.000 2.181 88 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 88 Q C 1.784 177.831 176.000 0.079 0.000 0.980 88 Q CA 1.838 57.690 55.803 0.082 0.000 0.862 88 Q CB -0.438 28.358 28.738 0.097 0.000 0.905 88 Q HN 0.582 nan 8.270 nan 0.000 0.429 89 A N -1.114 121.792 122.820 0.142 0.000 2.238 89 A HA 0.374 4.694 4.320 -0.000 0.000 0.208 89 A C 1.391 178.934 177.584 -0.069 0.000 1.177 89 A CA 0.720 52.847 52.037 0.150 0.000 0.804 89 A CB -0.449 18.774 19.000 0.372 0.000 0.823 89 A HN 0.652 nan 8.150 nan 0.000 0.482 90 G N -2.141 106.600 108.800 -0.099 0.000 2.134 90 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.209 90 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.209 90 G C -0.179 174.471 174.900 -0.417 0.000 0.993 90 G CA -0.032 44.904 45.100 -0.274 0.000 0.669 90 G HN 0.303 nan 8.290 nan 0.000 0.519 91 F N 0.882 120.835 119.950 0.004 0.000 2.458 91 F HA 0.778 5.305 4.527 0.000 0.000 0.330 91 F C 0.598 176.396 175.800 -0.002 0.000 1.082 91 F CA -0.349 57.650 58.000 -0.002 0.000 0.995 91 F CB 2.054 41.061 39.000 0.012 0.000 1.170 91 F HN 0.306 nan 8.300 nan 0.000 0.478 92 A N 3.451 126.382 122.820 0.186 0.000 2.330 92 A HA 0.755 5.075 4.320 -0.000 0.000 0.327 92 A C -0.597 177.060 177.584 0.123 0.000 1.155 92 A CA -0.691 51.414 52.037 0.113 0.000 0.803 92 A CB 0.449 19.485 19.000 0.061 0.000 1.208 92 A HN 0.726 nan 8.150 nan 0.000 0.477 93 I N 2.806 123.428 120.570 0.085 0.000 2.416 93 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 93 I C 1.122 177.283 176.117 0.074 0.000 1.051 93 I CA -0.529 60.812 61.300 0.068 0.000 1.375 93 I CB 0.933 38.952 38.000 0.031 0.000 1.407 93 I HN 0.745 nan 8.210 nan 0.000 0.516 94 R N 4.146 124.702 120.500 0.093 0.000 2.123 94 R HA 0.200 4.540 4.340 -0.000 0.000 0.209 94 R C 0.171 176.506 176.300 0.058 0.000 1.078 94 R CA 0.578 56.737 56.100 0.098 0.000 1.028 94 R CB -0.158 30.241 30.300 0.165 0.000 0.939 94 R HN 0.860 nan 8.270 nan 0.000 0.463 95 N N -0.645 118.081 118.700 0.043 0.000 2.859 95 N HA 0.112 4.852 4.740 -0.000 0.000 0.250 95 N C -1.127 174.389 175.510 0.011 0.000 1.341 95 N CA -0.519 52.544 53.050 0.021 0.000 0.881 95 N CB 2.059 40.554 38.487 0.013 0.000 1.516 95 N HN -0.163 nan 8.380 nan 0.000 0.503 96 V N -1.772 118.145 119.914 0.003 0.000 2.789 96 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 96 V C -1.132 174.961 176.094 -0.001 0.000 1.073 96 V CA -0.603 61.696 62.300 -0.002 0.000 0.921 96 V CB 1.519 33.337 31.823 -0.008 0.000 1.009 96 V HN 0.879 nan 8.190 nan 0.000 0.426 97 D N 2.156 122.556 120.400 -0.000 0.000 2.490 97 D HA 0.874 5.514 4.640 -0.000 0.000 0.232 97 D C -0.564 175.739 176.300 0.004 0.000 1.053 97 D CA 0.369 54.369 54.000 0.001 0.000 0.914 97 D CB 2.632 43.432 40.800 0.000 0.000 1.431 97 D HN 1.263 nan 8.370 nan 0.000 0.483 98 S N 0.010 115.712 115.700 0.004 0.000 2.587 98 S HA 0.750 5.220 4.470 -0.000 0.000 0.269 98 S C -1.359 173.244 174.600 0.006 0.000 1.154 98 S CA -0.842 57.362 58.200 0.007 0.000 0.824 98 S CB 1.642 64.843 63.200 0.002 0.000 1.118 98 S HN 0.313 nan 8.310 nan 0.000 0.462 99 T N 1.425 115.985 114.554 0.010 0.000 2.921 99 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 99 T C -0.802 173.900 174.700 0.002 0.000 1.013 99 T CA -0.448 61.657 62.100 0.007 0.000 0.990 99 T CB 0.821 69.698 68.868 0.014 0.000 1.023 99 T HN 0.636 nan 8.240 nan 0.000 0.447 100 I N 3.240 123.806 120.570 -0.007 0.000 2.359 100 I HA 0.494 4.663 4.170 -0.000 0.000 0.294 100 I C -0.422 175.687 176.117 -0.013 0.000 0.987 100 I CA -0.810 60.481 61.300 -0.015 0.000 1.225 100 I CB 1.339 39.323 38.000 -0.027 0.000 1.366 100 I HN 0.480 nan 8.210 nan 0.000 0.466 101 I N 6.091 126.654 120.570 -0.011 0.000 2.354 101 I HA 0.663 4.833 4.170 -0.000 0.000 0.286 101 I C -0.140 175.967 176.117 -0.018 0.000 1.007 101 I CA -0.244 61.049 61.300 -0.011 0.000 1.167 101 I CB 1.345 39.344 38.000 -0.002 0.000 1.320 101 I HN 0.635 nan 8.210 nan 0.000 0.458 102 A N 4.489 127.291 122.820 -0.030 0.000 2.459 102 A HA 0.476 4.796 4.320 -0.000 0.000 0.296 102 A C 0.040 177.599 177.584 -0.042 0.000 1.039 102 A CA -0.476 51.536 52.037 -0.042 0.000 0.698 102 A CB 1.965 20.917 19.000 -0.081 0.000 1.261 102 A HN 0.590 nan 8.150 nan 0.000 0.405 103 Q N 1.017 120.800 119.800 -0.028 0.000 2.172 103 Q HA 0.378 4.718 4.340 -0.000 0.000 0.200 103 Q C 0.463 176.450 176.000 -0.022 0.000 0.964 103 Q CA 2.004 57.798 55.803 -0.015 0.000 0.855 103 Q CB 0.166 28.907 28.738 0.006 0.000 0.918 103 Q HN 1.392 nan 8.270 nan 0.000 0.444 104 A N -0.290 122.496 122.820 -0.057 0.000 2.604 104 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 104 A C -2.751 174.586 177.584 -0.410 0.000 1.067 104 A CA -1.285 50.685 52.037 -0.112 0.000 0.683 104 A CB 1.009 20.035 19.000 0.043 0.000 1.281 104 A HN 0.084 nan 8.150 nan 0.000 0.407 105 P HA 0.339 nan 4.420 nan 0.000 0.293 105 P C -0.888 176.344 177.300 -0.114 0.000 1.304 105 P CA -0.405 62.542 63.100 -0.254 0.000 0.767 105 P CB 0.487 32.033 31.700 -0.256 0.000 1.247 106 K N 0.319 120.706 120.400 -0.023 0.000 2.412 106 K HA 0.138 4.458 4.320 -0.000 0.000 0.281 106 K C 0.936 177.566 176.600 0.051 0.000 1.027 106 K CA 0.043 56.332 56.287 0.003 0.000 0.989 106 K CB 0.084 32.590 32.500 0.009 0.000 0.935 106 K HN 0.358 nan 8.250 nan 0.000 0.475 107 L N 2.214 123.459 121.223 0.037 0.000 2.556 107 L HA 0.058 4.398 4.340 -0.000 0.000 0.226 107 L C 2.147 179.059 176.870 0.069 0.000 1.089 107 L CA 0.190 55.087 54.840 0.095 0.000 0.864 107 L CB -0.104 41.969 42.059 0.023 0.000 1.067 107 L HN 0.793 nan 8.230 nan 0.000 0.477 108 A N 1.654 124.475 122.820 0.002 0.000 1.927 108 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 108 A C -0.236 177.299 177.584 -0.083 0.000 1.185 108 A CA 1.975 53.993 52.037 -0.032 0.000 0.639 108 A CB -1.788 17.191 19.000 -0.035 0.000 0.820 108 A HN 0.288 nan 8.150 nan 0.000 0.451 109 P HA -0.030 nan 4.420 nan 0.000 0.230 109 P C 0.253 177.319 177.300 -0.389 0.000 1.158 109 P CA 1.202 64.111 63.100 -0.318 0.000 0.769 109 P CB -0.136 31.290 31.700 -0.457 0.000 0.807 110 H N -2.277 116.778 119.070 -0.025 0.000 2.705 110 H HA 0.182 4.738 4.556 -0.000 0.000 0.269 110 H C 1.750 177.061 175.328 -0.028 0.000 0.998 110 H CA -0.327 55.705 56.048 -0.027 0.000 1.193 110 H CB 0.045 29.787 29.762 -0.034 0.000 1.485 110 H HN -0.060 nan 8.280 nan 0.000 0.521 111 I N 1.279 121.880 120.570 0.052 0.000 2.163 111 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 111 I C 1.478 177.603 176.117 0.014 0.000 1.085 111 I CA 1.437 62.752 61.300 0.025 0.000 1.347 111 I CB -0.536 37.466 38.000 0.004 0.000 1.044 111 I HN 0.338 nan 8.210 nan 0.000 0.408 112 D N 0.909 121.311 120.400 0.003 0.000 2.144 112 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 112 D C 2.248 178.552 176.300 0.006 0.000 0.984 112 D CA 1.519 55.518 54.000 -0.001 0.000 0.834 112 D CB -0.003 40.791 40.800 -0.009 0.000 0.955 112 D HN 0.324 nan 8.370 nan 0.000 0.465 113 A N 0.607 123.438 122.820 0.019 0.000 1.930 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 113 A C 2.275 179.866 177.584 0.012 0.000 1.175 113 A CA 1.155 53.204 52.037 0.021 0.000 0.627 113 A CB -0.477 18.549 19.000 0.044 0.000 0.815 113 A HN 0.143 nan 8.150 nan 0.000 0.443 114 M N -1.311 118.298 119.600 0.015 0.000 2.086 114 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 114 M C 2.423 178.719 176.300 -0.007 0.000 1.067 114 M CA 2.030 57.329 55.300 -0.002 0.000 1.116 114 M CB -0.394 32.205 32.600 -0.003 0.000 1.348 114 M HN 0.454 nan 8.290 nan 0.000 0.407 115 R N 0.535 121.033 120.500 -0.003 0.000 2.083 115 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 115 R C 2.220 178.517 176.300 -0.005 0.000 1.137 115 R CA 1.849 57.946 56.100 -0.005 0.000 0.951 115 R CB -0.316 29.982 30.300 -0.003 0.000 0.851 115 R HN 0.393 nan 8.270 nan 0.000 0.434 116 A N 1.114 123.932 122.820 -0.003 0.000 1.902 116 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 116 A C 1.778 179.358 177.584 -0.007 0.000 1.181 116 A CA 1.700 53.735 52.037 -0.004 0.000 0.623 116 A CB -0.609 18.390 19.000 -0.002 0.000 0.818 116 A HN 0.408 nan 8.150 nan 0.000 0.443 117 N N 0.274 118.969 118.700 -0.009 0.000 2.069 117 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 117 N C 1.618 177.118 175.510 -0.017 0.000 1.031 117 N CA 1.738 54.780 53.050 -0.014 0.000 0.852 117 N CB -0.538 37.937 38.487 -0.019 0.000 1.018 117 N HN 0.567 nan 8.380 nan 0.000 0.423 118 I N 1.074 121.634 120.570 -0.017 0.000 2.179 118 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 118 I C 2.308 178.416 176.117 -0.015 0.000 1.088 118 I CA 1.149 62.438 61.300 -0.019 0.000 1.357 118 I CB -0.328 37.661 38.000 -0.018 0.000 1.051 118 I HN 0.071 nan 8.210 nan 0.000 0.409 119 A N 0.684 123.498 122.820 -0.010 0.000 1.908 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 119 A C 2.534 180.114 177.584 -0.006 0.000 1.181 119 A CA 2.034 54.067 52.037 -0.006 0.000 0.627 119 A CB -0.929 18.069 19.000 -0.004 0.000 0.818 119 A HN 0.441 nan 8.150 nan 0.000 0.445 120 A N -0.012 122.803 122.820 -0.007 0.000 1.877 120 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 120 A C 1.760 179.339 177.584 -0.008 0.000 1.186 120 A CA 1.864 53.897 52.037 -0.007 0.000 0.620 120 A CB -0.607 18.388 19.000 -0.007 0.000 0.822 120 A HN 0.451 nan 8.150 nan 0.000 0.443 121 D N -0.015 120.377 120.400 -0.013 0.000 2.178 121 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 121 D C 1.559 177.850 176.300 -0.015 0.000 0.980 121 D CA 0.979 54.969 54.000 -0.016 0.000 0.842 121 D CB -0.215 40.571 40.800 -0.024 0.000 0.948 121 D HN 0.460 nan 8.370 nan 0.000 0.472 122 L N 0.027 121.241 121.223 -0.014 0.000 2.607 122 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 122 L C 0.124 176.992 176.870 -0.002 0.000 1.123 122 L CA -0.147 54.685 54.840 -0.013 0.000 0.890 122 L CB -0.031 42.019 42.059 -0.016 0.000 1.103 122 L HN -0.098 nan 8.230 nan 0.000 0.468 123 D N 1.309 121.709 120.400 -0.001 0.000 2.689 123 D HA -0.212 4.428 4.640 -0.000 0.000 0.237 123 D C -0.571 175.733 176.300 0.007 0.000 1.148 123 D CA 0.765 54.768 54.000 0.004 0.000 0.656 123 D CB -0.928 39.876 40.800 0.007 0.000 1.050 123 D HN 0.189 nan 8.370 nan 0.000 0.426 124 L N 0.100 121.326 121.223 0.005 0.000 2.342 124 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 124 L C -1.671 175.202 176.870 0.006 0.000 1.008 124 L CA -1.956 52.889 54.840 0.008 0.000 0.818 124 L CB 1.826 43.889 42.059 0.007 0.000 1.296 124 L HN -0.069 nan 8.230 nan 0.000 0.427 125 P HA 0.124 nan 4.420 nan 0.000 0.274 125 P C 0.716 178.018 177.300 0.004 0.000 1.237 125 P CA -0.391 62.713 63.100 0.006 0.000 0.793 125 P CB 1.093 32.798 31.700 0.008 0.000 0.977 126 L N 0.809 122.033 121.223 0.002 0.000 2.187 126 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 126 L C 1.791 178.662 176.870 0.001 0.000 1.100 126 L CA 1.791 56.632 54.840 0.001 0.000 0.765 126 L CB -0.785 41.274 42.059 -0.001 0.000 0.904 126 L HN 0.479 nan 8.230 nan 0.000 0.437 127 D N -0.568 119.834 120.400 0.002 0.000 2.363 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.226 127 D C 1.555 177.857 176.300 0.004 0.000 1.020 127 D CA 0.520 54.521 54.000 0.002 0.000 0.892 127 D CB -0.050 40.752 40.800 0.003 0.000 0.900 127 D HN 0.263 nan 8.370 nan 0.000 0.531 128 R N -0.415 120.088 120.500 0.005 0.000 2.508 128 R HA 0.298 4.638 4.340 -0.000 0.000 0.300 128 R C -0.591 175.711 176.300 0.004 0.000 0.970 128 R CA -0.157 55.947 56.100 0.008 0.000 1.102 128 R CB 1.623 31.931 30.300 0.014 0.000 1.246 128 R HN 0.001 nan 8.270 nan 0.000 0.539 129 V N 0.994 120.909 119.914 0.001 0.000 2.588 129 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 129 V C -0.938 175.154 176.094 -0.003 0.000 1.042 129 V CA -1.034 61.265 62.300 -0.002 0.000 0.877 129 V CB 1.975 33.796 31.823 -0.004 0.000 0.996 129 V HN 0.109 nan 8.190 nan 0.000 0.425 130 N N 2.579 121.277 118.700 -0.003 0.000 2.225 130 N HA 0.769 5.509 4.740 -0.000 0.000 0.298 130 N C -1.620 173.887 175.510 -0.004 0.000 1.076 130 N CA -0.330 52.718 53.050 -0.004 0.000 0.792 130 N CB 2.327 40.812 38.487 -0.003 0.000 1.498 130 N HN 0.393 nan 8.380 nan 0.000 0.474 131 V N 2.603 122.515 119.914 -0.004 0.000 2.638 131 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 131 V C -0.621 175.471 176.094 -0.004 0.000 1.052 131 V CA -0.751 61.547 62.300 -0.005 0.000 0.885 131 V CB 1.736 33.556 31.823 -0.006 0.000 0.999 131 V HN 0.597 nan 8.190 nan 0.000 0.424 132 K N 2.761 123.159 120.400 -0.004 0.000 2.318 132 K HA 0.907 5.227 4.320 -0.000 0.000 0.249 132 K C -0.681 175.916 176.600 -0.005 0.000 0.942 132 K CA -0.660 55.624 56.287 -0.004 0.000 0.808 132 K CB 2.742 35.241 32.500 -0.002 0.000 1.189 132 K HN 0.778 nan 8.250 nan 0.000 0.428 133 A N 2.459 125.275 122.820 -0.006 0.000 2.355 133 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 133 A C -1.004 176.574 177.584 -0.010 0.000 1.094 133 A CA -0.729 51.303 52.037 -0.009 0.000 0.764 133 A CB 0.950 19.945 19.000 -0.008 0.000 1.230 133 A HN 0.496 nan 8.150 nan 0.000 0.448 134 K N 0.848 121.241 120.400 -0.012 0.000 2.508 134 K HA 0.593 4.913 4.320 -0.000 0.000 0.260 134 K C -0.163 176.427 176.600 -0.017 0.000 0.949 134 K CA -0.364 55.916 56.287 -0.012 0.000 0.834 134 K CB 2.123 34.617 32.500 -0.008 0.000 1.365 134 K HN 0.931 nan 8.250 nan 0.000 0.437 135 T N -1.963 112.580 114.554 -0.017 0.000 2.884 135 T HA 0.290 4.640 4.350 -0.000 0.000 0.277 135 T C 0.512 175.198 174.700 -0.024 0.000 0.976 135 T CA -0.360 61.727 62.100 -0.020 0.000 0.956 135 T CB 0.857 69.715 68.868 -0.017 0.000 1.113 135 T HN 0.423 nan 8.240 nan 0.000 0.554 136 N N 0.087 118.769 118.700 -0.031 0.000 2.275 136 N HA 0.137 4.877 4.740 -0.000 0.000 0.236 136 N C -0.400 175.087 175.510 -0.038 0.000 1.154 136 N CA -0.145 52.879 53.050 -0.044 0.000 0.866 136 N CB -0.358 38.084 38.487 -0.076 0.000 1.093 136 N HN 0.626 nan 8.380 nan 0.000 0.515 137 E N 1.132 121.317 120.200 -0.025 0.000 2.328 137 E HA -0.271 4.078 4.350 -0.000 0.000 0.233 137 E C -0.490 176.099 176.600 -0.019 0.000 1.219 137 E CA 0.451 56.839 56.400 -0.019 0.000 0.717 137 E CB -0.873 28.816 29.700 -0.018 0.000 1.210 137 E HN 0.398 nan 8.360 nan 0.000 0.381 138 K N -2.415 117.973 120.400 -0.019 0.000 3.274 138 K HA -0.218 4.102 4.320 -0.000 0.000 0.300 138 K C 0.362 176.948 176.600 -0.023 0.000 1.230 138 K CA 1.010 57.289 56.287 -0.014 0.000 0.884 138 K CB -1.773 30.725 32.500 -0.004 0.000 1.242 138 K HN 0.354 nan 8.250 nan 0.000 0.467 139 L N 0.592 121.790 121.223 -0.043 0.000 2.307 139 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 139 L C 1.415 178.225 176.870 -0.100 0.000 1.051 139 L CA 0.735 55.541 54.840 -0.056 0.000 0.804 139 L CB 1.521 43.546 42.059 -0.058 0.000 1.197 139 L HN 0.437 nan 8.230 nan 0.000 0.431 140 G N 1.956 110.708 108.800 -0.080 0.000 2.697 140 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.240 140 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.240 140 G C 0.194 175.036 174.900 -0.096 0.000 1.346 140 G CA 0.604 45.635 45.100 -0.115 0.000 0.887 140 G HN 0.846 nan 8.290 nan 0.000 0.569 141 Y N -1.197 119.120 120.300 0.028 0.000 2.274 141 Y HA 0.182 4.732 4.550 -0.000 0.000 0.290 141 Y C 2.765 178.684 175.900 0.032 0.000 1.145 141 Y CA 1.676 59.794 58.100 0.030 0.000 1.203 141 Y CB -0.691 37.788 38.460 0.032 0.000 0.984 141 Y HN 0.376 nan 8.280 nan 0.000 0.533 142 L N 0.724 121.786 121.223 -0.268 0.000 2.056 142 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 142 L C 2.801 179.648 176.870 -0.037 0.000 1.078 142 L CA 1.300 56.088 54.840 -0.087 0.000 0.749 142 L CB -1.114 40.839 42.059 -0.177 0.000 0.901 142 L HN 0.499 nan 8.230 nan 0.000 0.433 143 G N -0.269 108.489 108.800 -0.071 0.000 2.443 143 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 143 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 143 G C 1.695 176.600 174.900 0.009 0.000 1.131 143 G CA 0.179 45.261 45.100 -0.030 0.000 0.775 143 G HN 0.297 nan 8.290 nan 0.000 0.547 144 R N -0.076 120.442 120.500 0.030 0.000 2.310 144 R HA 0.199 4.539 4.340 -0.000 0.000 0.202 144 R C 1.591 177.936 176.300 0.074 0.000 0.933 144 R CA 0.413 56.546 56.100 0.054 0.000 1.054 144 R CB 0.133 30.473 30.300 0.068 0.000 0.985 144 R HN 0.337 nan 8.270 nan 0.000 0.489 145 G N 1.716 110.564 108.800 0.080 0.000 2.198 145 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 145 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 145 G C 0.348 175.323 174.900 0.125 0.000 1.042 145 G CA 0.417 45.578 45.100 0.103 0.000 0.791 145 G HN 0.450 nan 8.290 nan 0.000 0.502 146 E N -0.761 119.525 120.200 0.143 0.000 2.385 146 E HA 0.382 4.732 4.350 -0.000 0.000 0.194 146 E C 1.501 178.189 176.600 0.146 0.000 1.013 146 E CA 0.600 57.084 56.400 0.140 0.000 0.866 146 E CB 0.469 30.259 29.700 0.150 0.000 0.832 146 E HN 0.741 nan 8.360 nan 0.000 0.500 147 G N 0.186 109.101 108.800 0.190 0.000 2.645 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 147 G C -1.555 173.432 174.900 0.144 0.000 1.415 147 G CA -0.780 44.422 45.100 0.170 0.000 0.785 147 G HN -0.024 nan 8.290 nan 0.000 0.483 148 I N 0.302 120.938 120.570 0.109 0.000 2.582 148 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 148 I C -0.503 175.644 176.117 0.049 0.000 1.066 148 I CA -0.631 60.704 61.300 0.059 0.000 1.053 148 I CB 2.537 40.542 38.000 0.009 0.000 1.241 148 I HN 0.625 nan 8.210 nan 0.000 0.421 149 E N 4.885 125.101 120.200 0.026 0.000 2.207 149 E HA 0.811 5.161 4.350 -0.000 0.000 0.270 149 E C -1.487 175.087 176.600 -0.043 0.000 0.927 149 E CA -0.678 55.706 56.400 -0.026 0.000 0.799 149 E CB 2.168 31.890 29.700 0.036 0.000 1.172 149 E HN 0.706 nan 8.360 nan 0.000 0.404 150 A N 3.538 126.302 122.820 -0.095 0.000 2.435 150 A HA 0.495 4.815 4.320 -0.000 0.000 0.304 150 A C -1.196 176.373 177.584 -0.025 0.000 1.064 150 A CA -0.674 51.335 52.037 -0.046 0.000 0.727 150 A CB 1.688 20.666 19.000 -0.037 0.000 1.284 150 A HN 0.674 nan 8.150 nan 0.000 0.415 151 Q N -0.079 119.741 119.800 0.033 0.000 2.365 151 Q HA 0.735 5.075 4.340 -0.000 0.000 0.269 151 Q C -0.697 175.334 176.000 0.052 0.000 1.061 151 Q CA -0.768 55.083 55.803 0.081 0.000 0.816 151 Q CB 2.600 31.397 28.738 0.099 0.000 1.325 151 Q HN 1.065 nan 8.270 nan 0.000 0.446 152 A N 0.890 123.746 122.820 0.060 0.000 2.539 152 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 152 A C -1.688 175.917 177.584 0.035 0.000 1.073 152 A CA -0.506 51.554 52.037 0.037 0.000 0.700 152 A CB 1.833 20.850 19.000 0.028 0.000 1.296 152 A HN 0.692 nan 8.150 nan 0.000 0.405 153 A N 0.180 123.013 122.820 0.020 0.000 2.393 153 A HA 0.928 5.248 4.320 -0.000 0.000 0.306 153 A C -0.335 177.253 177.584 0.005 0.000 1.050 153 A CA 0.046 52.092 52.037 0.015 0.000 0.724 153 A CB 1.410 20.417 19.000 0.012 0.000 1.248 153 A HN 2.492 nan 8.150 nan 0.000 0.424 154 A N 1.297 124.118 122.820 0.001 0.000 2.393 154 A HA 0.715 5.035 4.320 -0.000 0.000 0.306 154 A C -1.423 176.165 177.584 0.006 0.000 1.050 154 A CA -0.432 51.603 52.037 -0.003 0.000 0.724 154 A CB 1.279 20.266 19.000 -0.021 0.000 1.248 154 A HN 1.669 nan 8.150 nan 0.000 0.424 155 L N 3.434 124.671 121.223 0.023 0.000 2.313 155 L HA 0.797 5.137 4.340 -0.000 0.000 0.283 155 L C -0.268 176.661 176.870 0.099 0.000 1.013 155 L CA -0.331 54.546 54.840 0.061 0.000 0.816 155 L CB 1.676 43.767 42.059 0.054 0.000 1.236 155 L HN 0.992 nan 8.230 nan 0.000 0.419 156 V N 3.129 123.119 119.914 0.127 0.000 3.126 156 V HA 0.866 4.986 4.120 -0.000 0.000 0.314 156 V C -1.292 174.952 176.094 0.250 0.000 1.138 156 V CA -0.822 61.570 62.300 0.154 0.000 1.034 156 V CB 1.879 33.729 31.823 0.045 0.000 1.075 156 V HN 0.657 nan 8.190 nan 0.000 0.442 157 V N 1.519 121.562 119.914 0.216 0.000 2.760 157 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 157 V C -0.057 176.104 176.094 0.111 0.000 1.077 157 V CA -0.592 61.730 62.300 0.036 0.000 0.910 157 V CB 1.820 33.457 31.823 -0.310 0.000 1.008 157 V HN 1.233 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.510 120.500 0.016 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 55.923 56.100 -0.295 0.000 0.921 158 R CB 0.000 30.012 30.300 -0.480 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535