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 3ikf_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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 D N 2.767 123.069 120.400 -0.164 0.000 2.564 2 D HA 0.359 4.999 4.640 -0.000 0.000 0.226 2 D C -1.250 175.016 176.300 -0.058 0.000 1.149 2 D CA 0.231 54.205 54.000 -0.044 0.000 0.994 2 D CB -0.114 40.674 40.800 -0.020 0.000 1.029 2 D HN 0.231 nan 8.370 nan 0.000 0.517 3 F N 2.013 122.014 119.950 0.084 0.000 2.382 3 F HA 0.457 4.984 4.527 -0.000 0.000 0.331 3 F C 1.232 177.074 175.800 0.070 0.000 1.121 3 F CA -0.186 57.862 58.000 0.080 0.000 1.183 3 F CB 0.795 39.824 39.000 0.048 0.000 1.207 3 F HN -0.074 nan 8.300 nan 0.000 0.555 4 R N 2.866 123.507 120.500 0.235 0.000 2.651 4 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 4 R C -1.003 175.331 176.300 0.057 0.000 1.010 4 R CA -0.849 55.306 56.100 0.092 0.000 0.896 4 R CB 1.914 32.189 30.300 -0.042 0.000 1.211 4 R HN 0.776 nan 8.270 nan 0.000 0.456 5 I N -1.926 118.662 120.570 0.029 0.000 2.607 5 I HA 0.907 5.077 4.170 -0.000 0.000 0.305 5 I C 0.115 176.226 176.117 -0.010 0.000 0.995 5 I CA -0.859 60.448 61.300 0.011 0.000 1.148 5 I CB 2.431 40.440 38.000 0.015 0.000 1.323 5 I HN 0.525 nan 8.210 nan 0.000 0.461 6 G N 3.528 112.322 108.800 -0.010 0.000 2.612 6 G HA2 0.640 4.600 3.960 -0.000 0.000 0.298 6 G HA3 0.640 4.600 3.960 -0.000 0.000 0.298 6 G C -1.679 173.229 174.900 0.014 0.000 1.336 6 G CA -0.659 44.439 45.100 -0.003 0.000 0.953 6 G HN 0.826 nan 8.290 nan 0.000 0.482 7 Q N -0.322 119.495 119.800 0.030 0.000 2.375 7 Q HA 0.779 5.119 4.340 -0.000 0.000 0.271 7 Q C -0.324 175.719 176.000 0.072 0.000 1.074 7 Q CA -0.944 54.886 55.803 0.045 0.000 0.808 7 Q CB 2.199 30.961 28.738 0.041 0.000 1.327 7 Q HN 0.890 nan 8.270 nan 0.000 0.441 8 G N 0.758 109.613 108.800 0.092 0.000 2.563 8 G HA2 0.582 4.542 3.960 -0.000 0.000 0.302 8 G HA3 0.582 4.542 3.960 -0.000 0.000 0.302 8 G C -2.239 172.776 174.900 0.191 0.000 1.301 8 G CA -0.879 44.299 45.100 0.129 0.000 0.965 8 G HN 0.613 nan 8.290 nan 0.000 0.480 9 Y N 0.902 121.235 120.300 0.055 0.000 2.457 9 Y HA 0.640 5.190 4.550 0.000 0.000 0.343 9 Y C -1.656 174.283 175.900 0.064 0.000 0.994 9 Y CA -0.886 57.245 58.100 0.052 0.000 1.031 9 Y CB 2.713 41.197 38.460 0.040 0.000 1.246 9 Y HN 0.602 nan 8.280 nan 0.000 0.449 10 D N 3.306 123.348 120.400 -0.596 0.000 2.661 10 D HA 0.603 5.243 4.640 -0.000 0.000 0.228 10 D C -1.991 173.903 176.300 -0.675 0.000 1.210 10 D CA -0.270 53.411 54.000 -0.531 0.000 0.826 10 D CB 2.718 43.470 40.800 -0.081 0.000 1.542 10 D HN 0.533 nan 8.370 nan 0.000 0.447 11 V N 2.891 122.498 119.914 -0.511 0.000 2.932 11 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 11 V C -1.761 174.111 176.094 -0.371 0.000 1.147 11 V CA -0.331 61.785 62.300 -0.305 0.000 0.951 11 V CB 2.106 33.820 31.823 -0.182 0.000 1.031 11 V HN 0.704 nan 8.190 nan 0.000 0.426 12 H N 3.529 122.577 119.070 -0.036 0.000 2.851 12 H HA 0.433 4.989 4.556 0.000 0.000 0.372 12 H C -0.902 174.425 175.328 -0.002 0.000 1.158 12 H CA -0.618 55.422 56.048 -0.014 0.000 1.159 12 H CB 2.319 32.075 29.762 -0.010 0.000 1.757 12 H HN 0.673 nan 8.280 nan 0.000 0.546 13 Q N 1.583 121.454 119.800 0.118 0.000 2.364 13 Q HA 0.198 4.538 4.340 -0.000 0.000 0.267 13 Q C -0.157 175.898 176.000 0.092 0.000 0.999 13 Q CA -0.129 55.722 55.803 0.080 0.000 0.886 13 Q CB 1.140 29.907 28.738 0.049 0.000 1.243 13 Q HN 0.285 nan 8.270 nan 0.000 0.415 14 L N 3.652 124.929 121.223 0.089 0.000 2.260 14 L HA 0.329 4.669 4.340 -0.000 0.000 0.289 14 L C -0.261 176.657 176.870 0.081 0.000 1.057 14 L CA -0.604 54.295 54.840 0.098 0.000 0.811 14 L CB 0.736 42.876 42.059 0.135 0.000 1.184 14 L HN 0.401 nan 8.230 nan 0.000 0.429 15 V N 2.276 122.229 119.914 0.065 0.000 2.914 15 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 15 V C -2.679 173.432 176.094 0.029 0.000 1.084 15 V CA -2.726 59.599 62.300 0.042 0.000 0.963 15 V CB 1.844 33.687 31.823 0.033 0.000 1.025 15 V HN 0.415 nan 8.190 nan 0.000 0.432 16 P HA 0.365 nan 4.420 nan 0.000 0.269 16 P C 0.856 178.155 177.300 -0.002 0.000 1.209 16 P CA 1.771 64.868 63.100 -0.005 0.000 0.776 16 P CB 0.855 32.549 31.700 -0.010 0.000 0.876 17 G N 1.023 109.818 108.800 -0.008 0.000 2.147 17 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 17 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 17 G C -0.006 174.892 174.900 -0.003 0.000 1.005 17 G CA -0.351 44.745 45.100 -0.007 0.000 0.713 17 G HN 0.544 nan 8.290 nan 0.000 0.515 18 R N 0.076 120.578 120.500 0.003 0.000 2.740 18 R HA 0.523 4.863 4.340 -0.000 0.000 0.282 18 R C -2.594 173.710 176.300 0.005 0.000 0.969 18 R CA -1.848 54.252 56.100 0.000 0.000 0.918 18 R CB 2.135 32.434 30.300 -0.000 0.000 1.175 18 R HN 0.161 nan 8.270 nan 0.000 0.464 19 P HA 0.097 nan 4.420 nan 0.000 0.274 19 P C -0.568 176.726 177.300 -0.010 0.000 1.231 19 P CA -0.619 62.478 63.100 -0.004 0.000 0.790 19 P CB 0.766 32.455 31.700 -0.019 0.000 0.951 20 L N 3.978 125.201 121.223 -0.000 0.000 2.268 20 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 20 L C -0.528 176.292 176.870 -0.084 0.000 1.064 20 L CA -0.105 54.716 54.840 -0.032 0.000 0.824 20 L CB -0.722 41.330 42.059 -0.013 0.000 1.202 20 L HN 0.214 nan 8.230 nan 0.000 0.433 21 I N 6.850 127.359 120.570 -0.100 0.000 2.411 21 I HA 0.422 4.592 4.170 -0.000 0.000 0.284 21 I C -0.680 175.356 176.117 -0.134 0.000 1.012 21 I CA -0.236 60.995 61.300 -0.113 0.000 1.119 21 I CB 1.270 39.209 38.000 -0.102 0.000 1.261 21 I HN 0.465 nan 8.210 nan 0.000 0.448 22 I N 4.763 125.255 120.570 -0.129 0.000 2.533 22 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 22 I C 0.925 176.987 176.117 -0.090 0.000 1.056 22 I CA -0.664 60.565 61.300 -0.119 0.000 1.057 22 I CB 2.057 39.988 38.000 -0.115 0.000 1.240 22 I HN 0.779 nan 8.210 nan 0.000 0.423 23 G N 4.074 112.824 108.800 -0.083 0.000 2.341 23 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.292 23 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.292 23 G C 1.052 175.921 174.900 -0.051 0.000 1.021 23 G CA 0.836 45.901 45.100 -0.057 0.000 0.905 23 G HN 1.636 nan 8.290 nan 0.000 0.508 24 G N -3.207 105.553 108.800 -0.067 0.000 2.212 24 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.266 24 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.266 24 G C 0.513 175.383 174.900 -0.050 0.000 0.978 24 G CA 0.626 45.693 45.100 -0.055 0.000 0.632 24 G HN 1.683 nan 8.290 nan 0.000 0.537 25 V N 2.139 122.020 119.914 -0.055 0.000 2.461 25 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 25 V C 0.816 176.852 176.094 -0.097 0.000 1.047 25 V CA 0.202 62.469 62.300 -0.056 0.000 0.955 25 V CB 1.420 33.221 31.823 -0.036 0.000 0.988 25 V HN 0.283 nan 8.190 nan 0.000 0.471 26 T N 7.084 121.590 114.554 -0.079 0.000 2.761 26 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 26 T C -0.097 174.522 174.700 -0.135 0.000 0.934 26 T CA 0.163 62.210 62.100 -0.087 0.000 1.091 26 T CB 0.059 68.899 68.868 -0.048 0.000 0.896 26 T HN 0.390 nan 8.240 nan 0.000 0.515 27 I N 5.676 126.138 120.570 -0.180 0.000 2.378 27 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 27 I C -2.179 173.891 176.117 -0.077 0.000 0.992 27 I CA -2.805 58.333 61.300 -0.271 0.000 1.154 27 I CB 1.662 39.401 38.000 -0.435 0.000 1.315 27 I HN 0.312 nan 8.210 nan 0.000 0.448 28 P HA 0.061 nan 4.420 nan 0.000 0.262 28 P C -1.354 176.050 177.300 0.174 0.000 1.199 28 P CA 0.496 63.636 63.100 0.067 0.000 0.763 28 P CB 0.057 31.802 31.700 0.073 0.000 0.790 29 Y N 1.263 121.546 120.300 -0.028 0.000 2.598 29 Y HA 0.018 4.567 4.550 -0.000 0.000 0.333 29 Y C 1.153 177.042 175.900 -0.017 0.000 1.196 29 Y CA -0.806 57.281 58.100 -0.021 0.000 1.145 29 Y CB 1.206 39.646 38.460 -0.032 0.000 1.349 29 Y HN 0.406 nan 8.280 nan 0.000 0.469 30 E N 2.650 122.519 120.200 -0.552 0.000 2.204 30 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 30 E C -0.213 176.255 176.600 -0.221 0.000 0.989 30 E CA 1.100 57.286 56.400 -0.356 0.000 0.824 30 E CB 0.502 29.975 29.700 -0.378 0.000 0.756 30 E HN 0.574 nan 8.360 nan 0.000 0.477 31 R N -0.496 119.887 120.500 -0.195 0.000 2.902 31 R HA 0.673 5.013 4.340 -0.000 0.000 0.258 31 R C -0.157 176.267 176.300 0.207 0.000 1.071 31 R CA -0.238 55.898 56.100 0.060 0.000 1.024 31 R CB 2.147 32.503 30.300 0.094 0.000 1.184 31 R HN 0.129 nan 8.270 nan 0.000 0.492 32 G N 0.330 109.198 108.800 0.114 0.000 2.725 32 G HA2 0.512 4.472 3.960 -0.000 0.000 0.288 32 G HA3 0.512 4.472 3.960 -0.000 0.000 0.288 32 G C -1.303 173.621 174.900 0.040 0.000 1.399 32 G CA -0.880 44.262 45.100 0.070 0.000 0.859 32 G HN 0.273 nan 8.290 nan 0.000 0.479 33 L N 0.418 121.636 121.223 -0.007 0.000 2.349 33 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 33 L C -0.170 176.674 176.870 -0.042 0.000 1.115 33 L CA -0.710 54.116 54.840 -0.023 0.000 0.820 33 L CB 1.383 43.390 42.059 -0.088 0.000 1.135 33 L HN 0.351 nan 8.230 nan 0.000 0.445 34 L N 3.057 124.290 121.223 0.017 0.000 2.276 34 L HA 0.834 5.174 4.340 -0.000 0.000 0.286 34 L C 0.070 176.984 176.870 0.073 0.000 1.061 34 L CA 0.459 55.320 54.840 0.036 0.000 0.807 34 L CB 0.958 43.055 42.059 0.064 0.000 1.177 34 L HN 0.611 nan 8.230 nan 0.000 0.429 35 G N 1.209 110.022 108.800 0.021 0.000 2.523 35 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 35 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 35 G C 0.045 174.976 174.900 0.052 0.000 1.450 35 G CA 0.111 45.254 45.100 0.070 0.000 0.790 35 G HN 0.975 nan 8.290 nan 0.000 0.496 36 H N -0.899 118.222 119.070 0.085 0.000 2.423 36 H HA 0.372 4.928 4.556 -0.000 0.000 0.297 36 H C 2.142 177.495 175.328 0.041 0.000 1.075 36 H CA 2.695 58.777 56.048 0.057 0.000 1.342 36 H CB -0.050 29.749 29.762 0.061 0.000 1.395 36 H HN 0.756 nan 8.280 nan 0.000 0.530 37 S N -0.282 115.452 115.700 0.057 0.000 2.414 37 S HA 0.161 4.631 4.470 -0.000 0.000 0.267 37 S C 1.085 175.687 174.600 0.003 0.000 1.165 37 S CA 0.271 58.498 58.200 0.046 0.000 1.028 37 S CB 0.459 63.729 63.200 0.116 0.000 1.154 37 S HN 0.746 nan 8.310 nan 0.000 0.472 38 D N 0.308 120.697 120.400 -0.017 0.000 2.336 38 D HA 0.234 4.874 4.640 -0.000 0.000 0.229 38 D C 0.730 176.928 176.300 -0.170 0.000 1.061 38 D CA 0.813 54.767 54.000 -0.077 0.000 0.875 38 D CB -0.724 40.032 40.800 -0.074 0.000 0.904 38 D HN 0.870 nan 8.370 nan 0.000 0.525 39 A N 0.538 123.228 122.820 -0.216 0.000 2.799 39 A HA -0.252 4.068 4.320 -0.000 0.000 0.287 39 A C 0.428 177.631 177.584 -0.635 0.000 1.484 39 A CA 0.804 52.501 52.037 -0.568 0.000 0.813 39 A CB -2.334 16.312 19.000 -0.590 0.000 1.009 39 A HN 0.403 nan 8.150 nan 0.000 0.545 40 D N 0.184 120.215 120.400 -0.615 0.000 2.398 40 D HA 0.246 4.886 4.640 -0.000 0.000 0.250 40 D C 1.295 177.218 176.300 -0.627 0.000 1.287 40 D CA 0.888 54.587 54.000 -0.501 0.000 0.992 40 D CB 0.605 41.203 40.800 -0.336 0.000 1.071 40 D HN 0.350 nan 8.370 nan 0.000 0.514 41 V N 5.142 124.868 119.914 -0.314 0.000 2.324 41 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 41 V C 2.279 178.333 176.094 -0.067 0.000 1.060 41 V CA 1.618 63.883 62.300 -0.059 0.000 1.042 41 V CB -0.321 31.538 31.823 0.061 0.000 0.650 41 V HN 0.552 nan 8.190 nan 0.000 0.450 42 L N -0.407 120.761 121.223 -0.091 0.000 2.017 42 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 42 L C 2.164 179.015 176.870 -0.032 0.000 1.073 42 L CA 2.086 56.895 54.840 -0.052 0.000 0.745 42 L CB -0.597 41.430 42.059 -0.054 0.000 0.894 42 L HN 0.292 nan 8.230 nan 0.000 0.432 43 L N -1.395 119.786 121.223 -0.071 0.000 2.093 43 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 43 L C 2.512 179.449 176.870 0.112 0.000 1.085 43 L CA 1.341 56.174 54.840 -0.012 0.000 0.755 43 L CB -0.901 41.133 42.059 -0.042 0.000 0.904 43 L HN 0.447 nan 8.230 nan 0.000 0.435 44 H N -0.363 118.729 119.070 0.037 0.000 2.353 44 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 44 H C 2.353 177.724 175.328 0.071 0.000 1.090 44 H CA 0.779 56.877 56.048 0.083 0.000 1.327 44 H CB 0.135 29.976 29.762 0.132 0.000 1.383 44 H HN 0.401 nan 8.280 nan 0.000 0.508 45 A N 1.009 123.922 122.820 0.155 0.000 1.898 45 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 45 A C 2.363 179.993 177.584 0.076 0.000 1.181 45 A CA 1.045 53.140 52.037 0.097 0.000 0.620 45 A CB -0.541 18.486 19.000 0.046 0.000 0.819 45 A HN 0.280 nan 8.150 nan 0.000 0.442 46 I N -0.395 120.206 120.570 0.051 0.000 2.226 46 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 46 I C 2.564 178.675 176.117 -0.010 0.000 1.100 46 I CA 1.667 62.976 61.300 0.015 0.000 1.374 46 I CB -0.548 37.452 38.000 -0.002 0.000 1.057 46 I HN 0.242 nan 8.210 nan 0.000 0.413 47 T N -0.125 114.437 114.554 0.013 0.000 2.684 47 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 47 T C 1.599 176.280 174.700 -0.033 0.000 1.036 47 T CA 1.683 63.746 62.100 -0.061 0.000 1.148 47 T CB -0.299 68.620 68.868 0.084 0.000 0.863 47 T HN 0.277 nan 8.240 nan 0.000 0.436 48 D N 0.891 121.368 120.400 0.130 0.000 2.117 48 D HA 0.005 4.645 4.640 -0.000 0.000 0.197 48 D C 2.275 178.646 176.300 0.119 0.000 0.987 48 D CA 1.140 55.255 54.000 0.191 0.000 0.829 48 D CB -0.384 40.519 40.800 0.172 0.000 0.961 48 D HN 0.377 nan 8.370 nan 0.000 0.460 49 A N 0.061 122.917 122.820 0.060 0.000 1.933 49 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 49 A C 2.380 179.957 177.584 -0.012 0.000 1.175 49 A CA 0.851 52.907 52.037 0.031 0.000 0.628 49 A CB -0.616 18.398 19.000 0.023 0.000 0.814 49 A HN 0.252 nan 8.150 nan 0.000 0.444 50 L N -2.165 119.015 121.223 -0.071 0.000 2.072 50 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 50 L C 2.370 179.166 176.870 -0.124 0.000 1.079 50 L CA 0.910 55.664 54.840 -0.143 0.000 0.752 50 L CB -0.473 41.445 42.059 -0.235 0.000 0.906 50 L HN 0.323 nan 8.230 nan 0.000 0.436 51 F N 0.374 120.277 119.950 -0.079 0.000 2.171 51 F HA -0.100 4.427 4.527 0.000 0.000 0.300 51 F C 2.426 178.177 175.800 -0.082 0.000 1.090 51 F CA 1.183 59.118 58.000 -0.107 0.000 1.293 51 F CB -1.301 37.627 39.000 -0.121 0.000 1.013 51 F HN 0.009 nan 8.300 nan 0.000 0.486 52 G N -0.822 108.054 108.800 0.127 0.000 2.408 52 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 52 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 52 G C 1.896 176.780 174.900 -0.027 0.000 1.150 52 G CA 0.720 45.850 45.100 0.050 0.000 0.776 52 G HN 0.435 nan 8.290 nan 0.000 0.542 53 A N 0.964 123.739 122.820 -0.075 0.000 1.969 53 A HA 0.393 4.713 4.320 -0.000 0.000 0.218 53 A C 2.579 179.933 177.584 -0.383 0.000 1.169 53 A CA 1.906 53.843 52.037 -0.168 0.000 0.635 53 A CB -0.444 18.469 19.000 -0.145 0.000 0.810 53 A HN 0.727 nan 8.150 nan 0.000 0.445 54 A N -1.590 120.992 122.820 -0.397 0.000 2.238 54 A HA 0.492 4.812 4.320 -0.000 0.000 0.208 54 A C 1.405 178.877 177.584 -0.186 0.000 1.177 54 A CA 1.082 52.748 52.037 -0.618 0.000 0.804 54 A CB -0.920 17.908 19.000 -0.286 0.000 0.823 54 A HN 1.989 nan 8.150 nan 0.000 0.482 55 A N -1.256 121.515 122.820 -0.081 0.000 2.745 55 A HA -0.158 4.162 4.320 -0.000 0.000 0.296 55 A C 0.648 178.267 177.584 0.057 0.000 1.500 55 A CA 1.167 53.210 52.037 0.009 0.000 0.766 55 A CB -2.302 16.712 19.000 0.024 0.000 1.030 55 A HN 0.650 nan 8.150 nan 0.000 0.489 56 L N -1.146 120.132 121.223 0.092 0.000 2.741 56 L HA 0.468 4.808 4.340 -0.000 0.000 0.237 56 L C 1.675 178.575 176.870 0.050 0.000 1.178 56 L CA 0.494 55.407 54.840 0.123 0.000 0.973 56 L CB -0.353 41.849 42.059 0.239 0.000 1.255 56 L HN 1.437 nan 8.230 nan 0.000 0.498 57 G N 1.575 110.377 108.800 0.003 0.000 2.554 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 57 G C -0.809 174.066 174.900 -0.041 0.000 1.172 57 G CA 0.100 45.169 45.100 -0.053 0.000 0.950 57 G HN 0.476 nan 8.290 nan 0.000 0.557 58 D N -1.705 118.631 120.400 -0.107 0.000 2.643 58 D HA 0.591 5.231 4.640 -0.000 0.000 0.283 58 D C 1.111 177.352 176.300 -0.099 0.000 1.242 58 D CA -0.139 53.843 54.000 -0.030 0.000 0.863 58 D CB 0.605 41.420 40.800 0.024 0.000 1.382 58 D HN 0.848 nan 8.370 nan 0.000 0.444 59 I N 0.191 120.822 120.570 0.101 0.000 2.286 59 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 59 I C 1.983 178.129 176.117 0.048 0.000 1.115 59 I CA 1.922 63.316 61.300 0.158 0.000 1.392 59 I CB -0.262 37.903 38.000 0.274 0.000 1.065 59 I HN 0.639 nan 8.210 nan 0.000 0.418 60 G N 0.352 109.161 108.800 0.016 0.000 2.432 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 60 G C 1.794 176.654 174.900 -0.066 0.000 1.135 60 G CA 0.698 45.794 45.100 -0.006 0.000 0.767 60 G HN 0.394 nan 8.290 nan 0.000 0.550 61 R N -0.869 119.545 120.500 -0.144 0.000 2.161 61 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 61 R C 2.013 178.074 176.300 -0.399 0.000 1.055 61 R CA 0.686 56.638 56.100 -0.247 0.000 0.996 61 R CB -0.296 29.831 30.300 -0.288 0.000 0.901 61 R HN 0.409 nan 8.270 nan 0.000 0.456 62 H N -1.275 117.487 119.070 -0.513 0.000 2.431 62 H HA 0.105 4.661 4.556 -0.000 0.000 0.295 62 H C -0.039 174.926 175.328 -0.605 0.000 1.038 62 H CA 0.778 56.359 56.048 -0.780 0.000 1.360 62 H CB 0.385 29.282 29.762 -1.443 0.000 1.433 62 H HN 0.002 nan 8.280 nan 0.000 0.536 75 S N -0.564 115.117 115.700 -0.032 0.000 2.447 75 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 75 S C 1.600 176.180 174.600 -0.033 0.000 1.006 75 S CA 0.751 58.951 58.200 0.000 0.000 0.957 75 S CB -0.222 62.966 63.200 -0.019 0.000 0.773 75 S HN 0.389 nan 8.310 nan 0.000 0.507 76 R N 1.142 121.613 120.500 -0.049 0.000 2.090 76 R HA 0.093 4.433 4.340 -0.000 0.000 0.228 76 R C 2.568 178.833 176.300 -0.057 0.000 1.110 76 R CA 1.097 57.169 56.100 -0.046 0.000 0.973 76 R CB -0.419 29.857 30.300 -0.041 0.000 0.869 76 R HN 0.376 nan 8.270 nan 0.000 0.440 77 A N 1.490 124.266 122.820 -0.073 0.000 1.902 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 77 A C 2.172 179.669 177.584 -0.145 0.000 1.181 77 A CA 1.107 53.091 52.037 -0.088 0.000 0.623 77 A CB -0.477 18.470 19.000 -0.088 0.000 0.818 77 A HN 0.153 nan 8.150 nan 0.000 0.443 78 L N -1.199 119.885 121.223 -0.232 0.000 2.093 78 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 78 L C 2.549 179.329 176.870 -0.149 0.000 1.085 78 L CA 1.009 55.583 54.840 -0.444 0.000 0.755 78 L CB -0.565 41.163 42.059 -0.552 0.000 0.904 78 L HN 0.445 nan 8.230 nan 0.000 0.435 79 L N 0.186 121.367 121.223 -0.069 0.000 2.046 79 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 79 L C 2.710 179.555 176.870 -0.042 0.000 1.077 79 L CA 1.667 56.484 54.840 -0.038 0.000 0.747 79 L CB -0.467 41.574 42.059 -0.030 0.000 0.896 79 L HN 0.065 nan 8.230 nan 0.000 0.432 80 R N -0.704 119.775 120.500 -0.035 0.000 2.096 80 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 80 R C 2.205 178.515 176.300 0.016 0.000 1.127 80 R CA 1.380 57.471 56.100 -0.015 0.000 0.968 80 R CB -0.301 29.990 30.300 -0.015 0.000 0.861 80 R HN 0.356 nan 8.270 nan 0.000 0.440 81 E N 0.549 120.776 120.200 0.045 0.000 2.072 81 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 81 E C 1.908 178.635 176.600 0.211 0.000 0.985 81 E CA 1.201 57.699 56.400 0.164 0.000 0.801 81 E CB -0.494 29.350 29.700 0.241 0.000 0.750 81 E HN 0.309 nan 8.360 nan 0.000 0.452 82 C N 0.340 119.734 119.300 0.157 0.000 2.393 82 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 82 C C 2.787 177.657 174.990 -0.199 0.000 1.215 82 C CA 1.878 60.760 59.018 -0.227 0.000 1.743 82 C CB -1.429 25.973 27.740 -0.563 0.000 2.044 82 C HN 0.552 nan 8.230 nan 0.000 0.464 83 A N -0.412 122.340 122.820 -0.114 0.000 1.917 83 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 83 A C 2.461 180.044 177.584 -0.000 0.000 1.182 83 A CA 2.566 54.566 52.037 -0.060 0.000 0.633 83 A CB -1.406 17.572 19.000 -0.036 0.000 0.819 83 A HN 0.745 nan 8.150 nan 0.000 0.448 84 S N -0.633 115.086 115.700 0.031 0.000 2.353 84 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 84 S C 2.183 176.837 174.600 0.089 0.000 1.035 84 S CA 1.662 59.899 58.200 0.062 0.000 1.025 84 S CB -0.330 62.917 63.200 0.080 0.000 0.902 84 S HN 0.620 nan 8.310 nan 0.000 0.440 85 R N -0.028 120.545 120.500 0.122 0.000 2.120 85 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 85 R C 2.236 178.636 176.300 0.167 0.000 1.123 85 R CA 1.355 57.559 56.100 0.172 0.000 0.975 85 R CB -0.454 30.007 30.300 0.269 0.000 0.866 85 R HN 0.326 nan 8.270 nan 0.000 0.446 86 V N 0.659 120.639 119.914 0.109 0.000 2.358 86 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 86 V C 2.337 178.543 176.094 0.187 0.000 1.047 86 V CA 1.953 64.336 62.300 0.138 0.000 1.035 86 V CB -0.521 31.315 31.823 0.022 0.000 0.658 86 V HN 0.406 nan 8.190 nan 0.000 0.452 87 A N -0.520 122.367 122.820 0.112 0.000 1.930 87 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 87 A C 2.164 179.790 177.584 0.071 0.000 1.175 87 A CA 1.889 53.977 52.037 0.085 0.000 0.627 87 A CB -0.521 18.510 19.000 0.052 0.000 0.815 87 A HN 0.541 nan 8.150 nan 0.000 0.443 88 Q N -0.060 119.792 119.800 0.085 0.000 2.181 88 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 88 Q C 1.761 177.802 176.000 0.069 0.000 0.980 88 Q CA 2.004 57.851 55.803 0.074 0.000 0.862 88 Q CB -0.456 28.339 28.738 0.095 0.000 0.905 88 Q HN 0.583 nan 8.270 nan 0.000 0.429 89 A N -1.385 121.508 122.820 0.122 0.000 2.218 89 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 89 A C 1.411 178.943 177.584 -0.086 0.000 1.168 89 A CA 0.698 52.808 52.037 0.121 0.000 0.804 89 A CB -0.289 18.907 19.000 0.327 0.000 0.834 89 A HN 0.664 nan 8.150 nan 0.000 0.482 90 G N -2.175 106.560 108.800 -0.108 0.000 2.148 90 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.203 90 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.203 90 G C -0.180 174.477 174.900 -0.404 0.000 0.993 90 G CA -0.099 44.835 45.100 -0.276 0.000 0.661 90 G HN 0.279 nan 8.290 nan 0.000 0.518 91 F N 1.055 121.000 119.950 -0.008 0.000 2.458 91 F HA 0.785 5.312 4.527 0.000 0.000 0.330 91 F C 0.608 176.396 175.800 -0.020 0.000 1.082 91 F CA -0.324 57.664 58.000 -0.019 0.000 0.995 91 F CB 2.044 41.041 39.000 -0.005 0.000 1.170 91 F HN 0.299 nan 8.300 nan 0.000 0.478 92 A N 3.419 126.334 122.820 0.159 0.000 2.337 92 A HA 0.751 5.071 4.320 -0.000 0.000 0.329 92 A C -0.564 177.080 177.584 0.099 0.000 1.146 92 A CA -0.722 51.370 52.037 0.091 0.000 0.800 92 A CB 0.473 19.496 19.000 0.038 0.000 1.220 92 A HN 0.716 nan 8.150 nan 0.000 0.472 93 I N 2.830 123.441 120.570 0.068 0.000 2.416 93 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 93 I C 1.092 177.248 176.117 0.066 0.000 1.051 93 I CA -0.563 60.770 61.300 0.055 0.000 1.375 93 I CB 0.797 38.812 38.000 0.024 0.000 1.407 93 I HN 0.748 nan 8.210 nan 0.000 0.516 94 R N 4.321 124.875 120.500 0.091 0.000 2.087 94 R HA 0.174 4.514 4.340 -0.000 0.000 0.216 94 R C 0.319 176.661 176.300 0.069 0.000 1.114 94 R CA 0.724 56.889 56.100 0.108 0.000 1.002 94 R CB -0.243 30.177 30.300 0.199 0.000 0.903 94 R HN 0.856 nan 8.270 nan 0.000 0.445 95 N N -0.984 117.748 118.700 0.053 0.000 2.823 95 N HA 0.143 4.883 4.740 -0.000 0.000 0.251 95 N C -1.536 173.985 175.510 0.017 0.000 1.392 95 N CA -0.486 52.581 53.050 0.029 0.000 0.864 95 N CB 1.978 40.479 38.487 0.023 0.000 1.481 95 N HN -0.220 nan 8.380 nan 0.000 0.508 96 V N 0.481 120.400 119.914 0.009 0.000 2.760 96 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 96 V C -1.139 174.957 176.094 0.003 0.000 1.077 96 V CA -0.490 61.812 62.300 0.003 0.000 0.910 96 V CB 1.683 33.505 31.823 -0.003 0.000 1.008 96 V HN 0.892 nan 8.190 nan 0.000 0.424 97 D N 2.106 122.509 120.400 0.005 0.000 2.601 97 D HA 0.860 5.500 4.640 -0.000 0.000 0.230 97 D C -0.725 175.580 176.300 0.008 0.000 1.106 97 D CA 0.013 54.016 54.000 0.005 0.000 0.873 97 D CB 2.553 43.356 40.800 0.004 0.000 1.515 97 D HN 0.786 nan 8.370 nan 0.000 0.468 98 S N 0.089 115.794 115.700 0.008 0.000 2.615 98 S HA 0.784 5.254 4.470 -0.000 0.000 0.269 98 S C -1.326 173.280 174.600 0.010 0.000 1.161 98 S CA -0.825 57.382 58.200 0.011 0.000 0.817 98 S CB 1.688 64.892 63.200 0.007 0.000 1.131 98 S HN 0.323 nan 8.310 nan 0.000 0.467 99 T N 1.280 115.842 114.554 0.013 0.000 2.916 99 T HA 0.576 4.926 4.350 -0.000 0.000 0.298 99 T C -0.853 173.850 174.700 0.004 0.000 1.031 99 T CA -0.494 61.611 62.100 0.009 0.000 0.993 99 T CB 0.877 69.755 68.868 0.017 0.000 1.045 99 T HN 0.645 nan 8.240 nan 0.000 0.454 100 I N 3.049 123.616 120.570 -0.005 0.000 2.377 100 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 100 I C -0.449 175.661 176.117 -0.012 0.000 0.987 100 I CA -0.853 60.438 61.300 -0.014 0.000 1.185 100 I CB 1.396 39.381 38.000 -0.026 0.000 1.341 100 I HN 0.467 nan 8.210 nan 0.000 0.455 101 I N 6.032 126.595 120.570 -0.011 0.000 2.354 101 I HA 0.629 4.799 4.170 -0.000 0.000 0.286 101 I C -0.127 175.977 176.117 -0.021 0.000 1.007 101 I CA -0.243 61.050 61.300 -0.012 0.000 1.167 101 I CB 1.340 39.339 38.000 -0.002 0.000 1.320 101 I HN 0.646 nan 8.210 nan 0.000 0.458 102 A N 4.591 127.392 122.820 -0.032 0.000 2.437 102 A HA 0.462 4.782 4.320 -0.000 0.000 0.293 102 A C 0.076 177.635 177.584 -0.042 0.000 1.038 102 A CA -0.471 51.537 52.037 -0.047 0.000 0.708 102 A CB 1.953 20.901 19.000 -0.087 0.000 1.251 102 A HN 0.585 nan 8.150 nan 0.000 0.409 103 Q N 1.267 121.050 119.800 -0.029 0.000 2.123 103 Q HA 0.340 4.680 4.340 -0.000 0.000 0.199 103 Q C 0.510 176.503 176.000 -0.012 0.000 0.966 103 Q CA 2.153 57.949 55.803 -0.012 0.000 0.845 103 Q CB 0.125 28.867 28.738 0.008 0.000 0.907 103 Q HN 1.370 nan 8.270 nan 0.000 0.439 104 A N -0.198 122.598 122.820 -0.039 0.000 2.594 104 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 104 A C -2.728 174.636 177.584 -0.366 0.000 1.071 104 A CA -1.308 50.690 52.037 -0.065 0.000 0.685 104 A CB 1.136 20.200 19.000 0.107 0.000 1.285 104 A HN 0.107 nan 8.150 nan 0.000 0.405 105 P HA 0.537 nan 4.420 nan 0.000 0.282 105 P C -0.097 177.154 177.300 -0.083 0.000 1.287 105 P CA -0.275 62.718 63.100 -0.178 0.000 0.792 105 P CB 0.434 32.037 31.700 -0.163 0.000 1.163 106 K N 0.564 120.967 120.400 0.005 0.000 2.401 106 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 106 K C 0.846 177.485 176.600 0.065 0.000 1.018 106 K CA 0.254 56.556 56.287 0.024 0.000 0.981 106 K CB -1.031 31.489 32.500 0.033 0.000 0.933 106 K HN 0.498 nan 8.250 nan 0.000 0.477 107 L N 1.245 122.499 121.223 0.053 0.000 2.609 107 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 107 L C 2.887 179.812 176.870 0.092 0.000 1.087 107 L CA 0.711 55.617 54.840 0.110 0.000 0.874 107 L CB 0.035 42.113 42.059 0.031 0.000 1.114 107 L HN 0.852 nan 8.230 nan 0.000 0.488 108 A N 1.944 124.777 122.820 0.022 0.000 1.940 108 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 108 A C -0.145 177.397 177.584 -0.071 0.000 1.190 108 A CA 2.098 54.124 52.037 -0.017 0.000 0.647 108 A CB -1.855 17.131 19.000 -0.024 0.000 0.821 108 A HN 0.309 nan 8.150 nan 0.000 0.457 109 P HA -0.082 nan 4.420 nan 0.000 0.234 109 P C 0.018 177.029 177.300 -0.481 0.000 1.167 109 P CA 1.337 64.228 63.100 -0.349 0.000 0.763 109 P CB -0.305 31.107 31.700 -0.480 0.000 0.835 110 H N -2.113 116.944 119.070 -0.021 0.000 2.893 110 H HA 0.214 4.770 4.556 -0.000 0.000 0.270 110 H C 1.896 177.209 175.328 -0.024 0.000 1.095 110 H CA -0.438 55.596 56.048 -0.023 0.000 1.186 110 H CB 0.174 29.918 29.762 -0.029 0.000 1.562 110 H HN -0.078 nan 8.280 nan 0.000 0.536 111 I N 1.242 121.843 120.570 0.052 0.000 2.179 111 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 111 I C 1.537 177.663 176.117 0.014 0.000 1.088 111 I CA 1.391 62.708 61.300 0.028 0.000 1.357 111 I CB -0.523 37.482 38.000 0.009 0.000 1.051 111 I HN 0.365 nan 8.210 nan 0.000 0.409 112 D N 1.046 121.447 120.400 0.002 0.000 2.117 112 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 112 D C 2.235 178.538 176.300 0.005 0.000 0.987 112 D CA 1.539 55.538 54.000 -0.002 0.000 0.829 112 D CB 0.079 40.873 40.800 -0.010 0.000 0.961 112 D HN 0.304 nan 8.370 nan 0.000 0.460 113 A N 1.317 124.146 122.820 0.015 0.000 1.883 113 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 113 A C 2.330 179.923 177.584 0.015 0.000 1.186 113 A CA 1.534 53.584 52.037 0.021 0.000 0.624 113 A CB -0.632 18.394 19.000 0.044 0.000 0.822 113 A HN 0.138 nan 8.150 nan 0.000 0.444 114 M N -1.403 118.209 119.600 0.019 0.000 2.073 114 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 114 M C 2.456 178.754 176.300 -0.003 0.000 1.070 114 M CA 2.255 57.556 55.300 0.003 0.000 1.103 114 M CB -0.448 32.154 32.600 0.003 0.000 1.321 114 M HN 0.496 nan 8.290 nan 0.000 0.405 115 R N 0.453 120.953 120.500 0.000 0.000 2.091 115 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 115 R C 2.238 178.536 176.300 -0.003 0.000 1.136 115 R CA 1.702 57.800 56.100 -0.002 0.000 0.959 115 R CB -0.307 29.993 30.300 -0.001 0.000 0.856 115 R HN 0.388 nan 8.270 nan 0.000 0.437 116 A N 1.296 124.115 122.820 -0.001 0.000 1.883 116 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 116 A C 1.802 179.383 177.584 -0.005 0.000 1.186 116 A CA 1.844 53.880 52.037 -0.002 0.000 0.624 116 A CB -0.694 18.306 19.000 -0.001 0.000 0.822 116 A HN 0.419 nan 8.150 nan 0.000 0.444 117 N N 0.092 118.788 118.700 -0.006 0.000 2.069 117 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 117 N C 1.603 177.105 175.510 -0.014 0.000 1.031 117 N CA 1.720 54.763 53.050 -0.011 0.000 0.852 117 N CB -0.498 37.980 38.487 -0.015 0.000 1.018 117 N HN 0.583 nan 8.380 nan 0.000 0.423 118 I N 0.848 121.410 120.570 -0.013 0.000 2.202 118 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 118 I C 2.275 178.385 176.117 -0.012 0.000 1.091 118 I CA 0.947 62.238 61.300 -0.015 0.000 1.368 118 I CB -0.304 37.688 38.000 -0.014 0.000 1.058 118 I HN 0.052 nan 8.210 nan 0.000 0.410 119 A N 0.761 123.576 122.820 -0.008 0.000 1.908 119 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 119 A C 2.518 180.099 177.584 -0.005 0.000 1.181 119 A CA 2.062 54.096 52.037 -0.005 0.000 0.627 119 A CB -0.881 18.118 19.000 -0.002 0.000 0.818 119 A HN 0.442 nan 8.150 nan 0.000 0.445 120 A N -0.064 122.752 122.820 -0.006 0.000 1.873 120 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 120 A C 1.758 179.337 177.584 -0.008 0.000 1.186 120 A CA 1.770 53.803 52.037 -0.006 0.000 0.616 120 A CB -0.569 18.427 19.000 -0.007 0.000 0.823 120 A HN 0.444 nan 8.150 nan 0.000 0.442 121 D N 0.014 120.407 120.400 -0.012 0.000 2.178 121 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 121 D C 1.519 177.810 176.300 -0.016 0.000 0.980 121 D CA 1.003 54.993 54.000 -0.016 0.000 0.842 121 D CB -0.191 40.596 40.800 -0.022 0.000 0.948 121 D HN 0.461 nan 8.370 nan 0.000 0.472 122 L N 0.008 121.222 121.223 -0.015 0.000 2.607 122 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 122 L C 0.048 176.915 176.870 -0.004 0.000 1.123 122 L CA -0.198 54.633 54.840 -0.014 0.000 0.890 122 L CB 0.041 42.090 42.059 -0.017 0.000 1.103 122 L HN -0.124 nan 8.230 nan 0.000 0.468 123 D N 1.498 121.897 120.400 -0.002 0.000 2.697 123 D HA -0.208 4.432 4.640 -0.000 0.000 0.238 123 D C -0.675 175.628 176.300 0.005 0.000 1.152 123 D CA 0.795 54.797 54.000 0.002 0.000 0.666 123 D CB -0.886 39.916 40.800 0.004 0.000 1.037 123 D HN 0.178 nan 8.370 nan 0.000 0.423 124 L N 0.192 121.417 121.223 0.004 0.000 2.354 124 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 124 L C -1.811 175.063 176.870 0.006 0.000 1.008 124 L CA -1.966 52.879 54.840 0.007 0.000 0.819 124 L CB 2.081 44.144 42.059 0.007 0.000 1.339 124 L HN -0.083 nan 8.230 nan 0.000 0.420 125 P HA 0.127 nan 4.420 nan 0.000 0.274 125 P C 0.766 178.069 177.300 0.005 0.000 1.237 125 P CA -0.377 62.727 63.100 0.007 0.000 0.793 125 P CB 1.063 32.768 31.700 0.009 0.000 0.977 126 L N 0.859 122.084 121.223 0.003 0.000 2.187 126 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 126 L C 1.853 178.725 176.870 0.003 0.000 1.100 126 L CA 1.768 56.609 54.840 0.002 0.000 0.765 126 L CB -0.670 41.390 42.059 0.001 0.000 0.904 126 L HN 0.499 nan 8.230 nan 0.000 0.437 127 D N -0.608 119.794 120.400 0.004 0.000 2.363 127 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 127 D C 1.615 177.919 176.300 0.007 0.000 0.994 127 D CA 0.624 54.627 54.000 0.005 0.000 0.890 127 D CB -0.086 40.718 40.800 0.006 0.000 0.906 127 D HN 0.308 nan 8.370 nan 0.000 0.530 128 R N -0.172 120.333 120.500 0.009 0.000 2.472 128 R HA 0.297 4.637 4.340 -0.000 0.000 0.279 128 R C -0.487 175.818 176.300 0.008 0.000 0.953 128 R CA -0.128 55.979 56.100 0.012 0.000 1.088 128 R CB 1.566 31.877 30.300 0.018 0.000 1.197 128 R HN -0.002 nan 8.270 nan 0.000 0.536 129 V N 1.004 120.920 119.914 0.004 0.000 2.531 129 V HA 0.322 4.442 4.120 -0.000 0.000 0.301 129 V C -0.952 175.143 176.094 0.000 0.000 1.034 129 V CA -1.040 61.261 62.300 0.002 0.000 0.865 129 V CB 2.000 33.822 31.823 -0.000 0.000 0.995 129 V HN 0.113 nan 8.190 nan 0.000 0.424 130 N N 2.612 121.312 118.700 0.000 0.000 2.235 130 N HA 0.792 5.532 4.740 -0.000 0.000 0.293 130 N C -1.686 173.824 175.510 -0.000 0.000 1.083 130 N CA -0.338 52.712 53.050 -0.000 0.000 0.801 130 N CB 2.394 40.881 38.487 -0.000 0.000 1.559 130 N HN 0.386 nan 8.380 nan 0.000 0.472 131 V N 2.302 122.215 119.914 -0.001 0.000 2.686 131 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 131 V C -0.744 175.349 176.094 -0.001 0.000 1.065 131 V CA -0.761 61.539 62.300 -0.001 0.000 0.894 131 V CB 1.827 33.649 31.823 -0.002 0.000 1.004 131 V HN 0.602 nan 8.190 nan 0.000 0.424 132 K N 2.695 123.094 120.400 -0.000 0.000 2.375 132 K HA 0.911 5.231 4.320 -0.000 0.000 0.249 132 K C -0.736 175.863 176.600 -0.002 0.000 0.942 132 K CA -0.644 55.642 56.287 -0.001 0.000 0.806 132 K CB 2.864 35.364 32.500 0.000 0.000 1.227 132 K HN 0.804 nan 8.250 nan 0.000 0.430 133 A N 2.405 125.223 122.820 -0.003 0.000 2.365 133 A HA 0.725 5.045 4.320 -0.000 0.000 0.318 133 A C -1.070 176.510 177.584 -0.007 0.000 1.091 133 A CA -0.720 51.313 52.037 -0.006 0.000 0.763 133 A CB 1.094 20.092 19.000 -0.004 0.000 1.248 133 A HN 0.512 nan 8.150 nan 0.000 0.442 134 K N 0.700 121.094 120.400 -0.009 0.000 2.532 134 K HA 0.555 4.875 4.320 -0.000 0.000 0.265 134 K C -0.341 176.250 176.600 -0.015 0.000 0.948 134 K CA -0.363 55.919 56.287 -0.010 0.000 0.842 134 K CB 2.063 34.559 32.500 -0.007 0.000 1.392 134 K HN 0.957 nan 8.250 nan 0.000 0.436 135 T N -1.879 112.666 114.554 -0.015 0.000 2.884 135 T HA 0.291 4.641 4.350 -0.000 0.000 0.277 135 T C 0.520 175.206 174.700 -0.024 0.000 0.976 135 T CA -0.371 61.718 62.100 -0.019 0.000 0.956 135 T CB 0.860 69.719 68.868 -0.014 0.000 1.113 135 T HN 0.417 nan 8.240 nan 0.000 0.554 136 N N 0.229 118.910 118.700 -0.032 0.000 2.321 136 N HA 0.132 4.872 4.740 -0.000 0.000 0.242 136 N C -0.399 175.087 175.510 -0.039 0.000 1.141 136 N CA -0.150 52.872 53.050 -0.045 0.000 0.864 136 N CB -0.399 38.040 38.487 -0.079 0.000 1.100 136 N HN 0.620 nan 8.380 nan 0.000 0.510 137 E N 1.058 121.243 120.200 -0.025 0.000 2.328 137 E HA -0.281 4.069 4.350 -0.000 0.000 0.233 137 E C -0.437 176.151 176.600 -0.020 0.000 1.219 137 E CA 0.448 56.837 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 0.395 nan 8.360 nan 0.000 0.381 138 K N -2.338 118.050 120.400 -0.019 0.000 3.274 138 K HA -0.218 4.102 4.320 -0.000 0.000 0.300 138 K C 0.240 176.825 176.600 -0.025 0.000 1.230 138 K CA 1.013 57.291 56.287 -0.015 0.000 0.884 138 K CB -1.591 30.906 32.500 -0.005 0.000 1.242 138 K HN 0.323 nan 8.250 nan 0.000 0.467 139 L N 0.579 121.775 121.223 -0.045 0.000 2.307 139 L HA 0.488 4.828 4.340 -0.000 0.000 0.282 139 L C 1.353 178.160 176.870 -0.106 0.000 1.051 139 L CA 0.686 55.490 54.840 -0.060 0.000 0.804 139 L CB 1.624 43.647 42.059 -0.061 0.000 1.197 139 L HN 0.393 nan 8.230 nan 0.000 0.431 140 G N 1.766 110.514 108.800 -0.087 0.000 2.749 140 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.242 140 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.242 140 G C 0.259 175.095 174.900 -0.106 0.000 1.364 140 G CA 0.614 45.639 45.100 -0.125 0.000 0.888 140 G HN 0.881 nan 8.290 nan 0.000 0.566 141 Y N -1.360 118.956 120.300 0.027 0.000 2.193 141 Y HA 0.012 4.562 4.550 -0.000 0.000 0.285 141 Y C 2.763 178.681 175.900 0.030 0.000 1.166 141 Y CA 1.878 59.996 58.100 0.029 0.000 1.181 141 Y CB -0.754 37.725 38.460 0.031 0.000 0.976 141 Y HN 0.382 nan 8.280 nan 0.000 0.520 142 L N 0.656 121.716 121.223 -0.272 0.000 2.046 142 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 142 L C 2.812 179.655 176.870 -0.046 0.000 1.077 142 L CA 1.340 56.120 54.840 -0.101 0.000 0.747 142 L CB -1.130 40.811 42.059 -0.196 0.000 0.896 142 L HN 0.519 nan 8.230 nan 0.000 0.432 143 G N -0.269 108.484 108.800 -0.078 0.000 2.443 143 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 143 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 143 G C 1.659 176.563 174.900 0.006 0.000 1.131 143 G CA 0.092 45.172 45.100 -0.034 0.000 0.775 143 G HN 0.306 nan 8.290 nan 0.000 0.547 144 R N 0.051 120.566 120.500 0.026 0.000 2.313 144 R HA 0.208 4.548 4.340 -0.000 0.000 0.199 144 R C 1.505 177.849 176.300 0.073 0.000 0.958 144 R CA 0.379 56.510 56.100 0.051 0.000 1.047 144 R CB 0.122 30.460 30.300 0.063 0.000 0.955 144 R HN 0.310 nan 8.270 nan 0.000 0.481 145 G N 1.916 110.763 108.800 0.078 0.000 2.246 145 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 145 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 145 G C 0.295 175.268 174.900 0.121 0.000 1.055 145 G CA 0.421 45.582 45.100 0.102 0.000 0.851 145 G HN 0.465 nan 8.290 nan 0.000 0.500 146 E N -0.904 119.380 120.200 0.140 0.000 2.415 146 E HA 0.386 4.736 4.350 -0.000 0.000 0.197 146 E C 1.511 178.200 176.600 0.148 0.000 1.007 146 E CA 0.568 57.053 56.400 0.142 0.000 0.890 146 E CB 0.593 30.385 29.700 0.155 0.000 0.891 146 E HN 0.715 nan 8.360 nan 0.000 0.496 147 G N 0.245 109.161 108.800 0.194 0.000 2.687 147 G HA2 0.650 4.610 3.960 -0.000 0.000 0.291 147 G HA3 0.650 4.610 3.960 -0.000 0.000 0.291 147 G C -1.524 173.458 174.900 0.136 0.000 1.420 147 G CA -0.738 44.463 45.100 0.168 0.000 0.796 147 G HN -0.026 nan 8.290 nan 0.000 0.485 148 I N 0.221 120.850 120.570 0.098 0.000 2.582 148 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 148 I C -0.561 175.577 176.117 0.035 0.000 1.066 148 I CA -0.615 60.713 61.300 0.046 0.000 1.053 148 I CB 2.598 40.596 38.000 -0.004 0.000 1.241 148 I HN 0.626 nan 8.210 nan 0.000 0.421 149 E N 4.739 124.948 120.200 0.015 0.000 2.207 149 E HA 0.822 5.172 4.350 -0.000 0.000 0.270 149 E C -1.521 175.050 176.600 -0.047 0.000 0.927 149 E CA -0.708 55.671 56.400 -0.035 0.000 0.799 149 E CB 2.231 31.951 29.700 0.033 0.000 1.172 149 E HN 0.695 nan 8.360 nan 0.000 0.404 150 A N 3.385 126.147 122.820 -0.097 0.000 2.414 150 A HA 0.483 4.803 4.320 -0.000 0.000 0.306 150 A C -1.233 176.342 177.584 -0.016 0.000 1.054 150 A CA -0.685 51.326 52.037 -0.044 0.000 0.724 150 A CB 1.626 20.604 19.000 -0.037 0.000 1.267 150 A HN 0.663 nan 8.150 nan 0.000 0.418 151 Q N 0.061 119.886 119.800 0.041 0.000 2.387 151 Q HA 0.783 5.123 4.340 -0.000 0.000 0.273 151 Q C -0.605 175.429 176.000 0.057 0.000 1.089 151 Q CA -0.806 55.050 55.803 0.088 0.000 0.824 151 Q CB 2.579 31.381 28.738 0.108 0.000 1.367 151 Q HN 1.096 nan 8.270 nan 0.000 0.443 152 A N 0.696 123.555 122.820 0.064 0.000 2.572 152 A HA 0.901 5.221 4.320 -0.000 0.000 0.295 152 A C -1.718 175.890 177.584 0.040 0.000 1.072 152 A CA -0.512 51.550 52.037 0.042 0.000 0.691 152 A CB 1.806 20.827 19.000 0.035 0.000 1.291 152 A HN 0.697 nan 8.150 nan 0.000 0.404 153 A N 0.298 123.133 122.820 0.024 0.000 2.393 153 A HA 0.916 5.236 4.320 -0.000 0.000 0.306 153 A C -0.306 177.284 177.584 0.010 0.000 1.050 153 A CA 0.065 52.113 52.037 0.018 0.000 0.724 153 A CB 1.360 20.369 19.000 0.015 0.000 1.248 153 A HN 2.475 nan 8.150 nan 0.000 0.424 154 A N 1.471 124.294 122.820 0.005 0.000 2.393 154 A HA 0.713 5.033 4.320 -0.000 0.000 0.306 154 A C -1.313 176.276 177.584 0.009 0.000 1.050 154 A CA -0.442 51.595 52.037 0.000 0.000 0.724 154 A CB 1.191 20.180 19.000 -0.019 0.000 1.248 154 A HN 1.576 nan 8.150 nan 0.000 0.424 155 L N 3.597 124.838 121.223 0.030 0.000 2.296 155 L HA 0.773 5.113 4.340 -0.000 0.000 0.286 155 L C -0.211 176.721 176.870 0.103 0.000 1.023 155 L CA -0.296 54.587 54.840 0.072 0.000 0.812 155 L CB 1.626 43.733 42.059 0.080 0.000 1.223 155 L HN 0.954 nan 8.230 nan 0.000 0.421 156 V N 3.405 123.388 119.914 0.114 0.000 3.126 156 V HA 0.877 4.997 4.120 -0.000 0.000 0.314 156 V C -1.333 174.868 176.094 0.179 0.000 1.138 156 V CA -0.765 61.605 62.300 0.116 0.000 1.034 156 V CB 1.914 33.737 31.823 -0.000 0.000 1.075 156 V HN 0.674 nan 8.190 nan 0.000 0.442 157 V N 1.746 121.739 119.914 0.132 0.000 2.841 157 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 157 V C -0.100 176.056 176.094 0.104 0.000 1.090 157 V CA -0.630 61.641 62.300 -0.049 0.000 0.930 157 V CB 1.938 33.420 31.823 -0.569 0.000 1.014 157 V HN 1.285 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.516 120.500 0.027 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 55.940 56.100 -0.267 0.000 0.921 158 R CB 0.000 30.033 30.300 -0.445 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535