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 2g4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.618 176.600 0.030 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 2 V N 5.195 125.110 119.914 0.002 0.000 2.328 2 V HA 0.420 4.533 4.120 -0.011 0.000 0.278 2 V C -0.324 175.804 176.094 0.057 0.000 1.021 2 V CA -0.565 61.800 62.300 0.108 0.000 0.838 2 V CB 0.278 32.162 31.823 0.101 0.000 0.999 2 V HN 0.555 nan 8.190 nan 0.000 0.447 3 F N 2.654 122.638 119.950 0.055 0.000 2.450 3 F HA 0.514 5.043 4.527 0.004 0.000 0.339 3 F C 1.389 177.157 175.800 -0.054 0.000 1.146 3 F CA 0.518 58.494 58.000 -0.040 0.000 1.267 3 F CB 0.653 39.559 39.000 -0.158 0.000 1.178 3 F HN 0.548 nan 8.300 nan 0.000 0.585 4 G N 1.782 110.633 108.800 0.085 0.000 2.569 4 G HA2 0.161 4.115 3.960 -0.011 0.000 0.249 4 G HA3 0.161 4.115 3.960 -0.011 0.000 0.249 4 G C 0.847 175.635 174.900 -0.187 0.000 1.216 4 G CA -0.548 44.566 45.100 0.023 0.000 0.845 4 G HN 0.789 nan 8.290 nan 0.000 0.568 5 R N 0.030 120.418 120.500 -0.187 0.000 2.080 5 R HA -0.119 4.214 4.340 -0.011 0.000 0.236 5 R C 2.399 178.599 176.300 -0.167 0.000 1.137 5 R CA 2.112 58.024 56.100 -0.314 0.000 0.943 5 R CB -0.636 29.740 30.300 0.127 0.000 0.846 5 R HN 0.552 nan 8.270 nan 0.000 0.431 6 c N 0.627 119.204 118.600 -0.039 0.000 2.440 6 c HA -0.018 4.545 4.570 -0.011 0.000 0.278 6 c C 2.526 176.611 174.090 -0.009 0.000 1.295 6 c CA 0.626 56.950 56.329 -0.009 0.000 1.738 6 c CB -0.782 41.737 42.510 0.015 0.000 1.987 6 c HN 0.644 nan 8.230 nan 0.000 0.492 7 E N 0.609 120.819 120.200 0.017 0.000 2.058 7 E HA -0.262 4.082 4.350 -0.011 0.000 0.194 7 E C 2.028 178.720 176.600 0.154 0.000 0.997 7 E CA 1.274 57.740 56.400 0.110 0.000 0.801 7 E CB -0.180 29.608 29.700 0.147 0.000 0.746 7 E HN 0.512 nan 8.360 nan 0.000 0.450 8 L N 0.695 121.918 121.223 -0.001 0.000 2.056 8 L HA -0.034 4.299 4.340 -0.011 0.000 0.207 8 L C 2.243 178.954 176.870 -0.264 0.000 1.078 8 L CA 2.017 56.631 54.840 -0.377 0.000 0.749 8 L CB -0.739 40.918 42.059 -0.670 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.173 122.551 122.820 -0.160 0.000 1.873 9 A HA -0.218 4.096 4.320 -0.011 0.000 0.218 9 A C 2.486 180.042 177.584 -0.048 0.000 1.193 9 A CA 2.293 54.287 52.037 -0.072 0.000 0.629 9 A CB -1.356 17.639 19.000 -0.009 0.000 0.826 9 A HN 0.579 nan 8.150 nan 0.000 0.447 10 A N -0.340 122.466 122.820 -0.023 0.000 1.883 10 A HA 0.093 4.406 4.320 -0.011 0.000 0.217 10 A C 2.532 180.115 177.584 -0.002 0.000 1.186 10 A CA 2.472 54.507 52.037 -0.003 0.000 0.624 10 A CB -1.092 17.920 19.000 0.020 0.000 0.822 10 A HN 1.174 nan 8.150 nan 0.000 0.444 11 A N -0.753 122.072 122.820 0.009 0.000 1.898 11 A HA -0.086 4.228 4.320 -0.011 0.000 0.216 11 A C 2.260 179.875 177.584 0.052 0.000 1.181 11 A CA 1.763 53.839 52.037 0.066 0.000 0.620 11 A CB -0.530 18.504 19.000 0.056 0.000 0.819 11 A HN 0.539 nan 8.150 nan 0.000 0.442 12 M N -0.777 118.763 119.600 -0.100 0.000 2.117 12 M HA -0.161 4.313 4.480 -0.011 0.000 0.262 12 M C 2.274 178.508 176.300 -0.111 0.000 1.065 12 M CA 2.095 57.303 55.300 -0.154 0.000 1.114 12 M CB -0.305 32.168 32.600 -0.213 0.000 1.361 12 M HN 0.492 nan 8.290 nan 0.000 0.408 13 K N 0.634 120.992 120.400 -0.069 0.000 2.057 13 K HA -0.198 4.116 4.320 -0.011 0.000 0.206 13 K C 2.100 178.656 176.600 -0.072 0.000 1.050 13 K CA 1.466 57.721 56.287 -0.053 0.000 0.935 13 K CB -0.071 32.414 32.500 -0.025 0.000 0.715 13 K HN 0.128 nan 8.250 nan 0.000 0.439 14 R N -0.313 120.134 120.500 -0.089 0.000 2.120 14 R HA -0.122 4.212 4.340 -0.011 0.000 0.234 14 R C 0.929 177.039 176.300 -0.316 0.000 1.123 14 R CA 1.738 57.728 56.100 -0.182 0.000 0.975 14 R CB -0.143 30.033 30.300 -0.207 0.000 0.866 14 R HN 0.377 nan 8.270 nan 0.000 0.446 15 H N -1.306 117.696 119.070 -0.113 0.000 2.524 15 H HA 0.275 4.824 4.556 -0.013 0.000 0.280 15 H C 0.612 175.838 175.328 -0.171 0.000 1.018 15 H CA 0.574 56.538 56.048 -0.140 0.000 1.165 15 H CB 0.928 30.587 29.762 -0.172 0.000 1.411 15 H HN 0.505 nan 8.280 nan 0.000 0.569 16 G N 0.728 109.479 108.800 -0.081 0.000 2.176 16 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.252 16 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.252 16 G C 0.855 175.690 174.900 -0.108 0.000 1.024 16 G CA 0.432 45.493 45.100 -0.064 0.000 0.755 16 G HN 0.491 nan 8.290 nan 0.000 0.507 17 L N 0.447 121.526 121.223 -0.240 0.000 2.446 17 L HA 0.129 4.462 4.340 -0.011 0.000 0.219 17 L C 1.326 178.064 176.870 -0.220 0.000 1.116 17 L CA 0.631 55.185 54.840 -0.478 0.000 0.844 17 L CB -0.104 41.394 42.059 -0.935 0.000 0.970 17 L HN 0.558 nan 8.230 nan 0.000 0.457 18 D N 0.068 120.438 120.400 -0.049 0.000 2.382 18 D HA -0.129 4.505 4.640 -0.011 0.000 0.259 18 D C 0.137 176.536 176.300 0.164 0.000 1.224 18 D CA 0.124 54.185 54.000 0.102 0.000 0.894 18 D CB 0.582 41.422 40.800 0.066 0.000 1.127 18 D HN 0.053 nan 8.370 nan 0.000 0.487 19 N N 0.889 119.746 118.700 0.263 0.000 2.741 19 N HA -0.268 4.466 4.740 -0.011 0.000 0.251 19 N C -0.777 174.874 175.510 0.235 0.000 1.112 19 N CA 0.375 53.561 53.050 0.227 0.000 0.750 19 N CB -1.655 36.901 38.487 0.114 0.000 1.119 19 N HN 0.676 nan 8.380 nan 0.000 0.561 20 Y N 1.892 122.329 120.300 0.228 0.000 2.465 20 Y HA 0.082 4.626 4.550 -0.010 0.000 0.331 20 Y C 1.285 177.388 175.900 0.337 0.000 1.102 20 Y CA 0.307 58.520 58.100 0.187 0.000 1.358 20 Y CB 0.504 38.990 38.460 0.043 0.000 1.213 20 Y HN 0.044 nan 8.280 nan 0.000 0.525 21 R N 3.987 124.327 120.500 -0.267 0.000 3.627 21 R HA -0.213 4.120 4.340 -0.011 0.000 0.281 21 R C 0.968 177.275 176.300 0.011 0.000 1.140 21 R CA 1.004 57.078 56.100 -0.042 0.000 0.761 21 R CB -2.184 28.245 30.300 0.214 0.000 1.181 21 R HN 1.438 nan 8.270 nan 0.000 0.472 22 G N -1.657 107.121 108.800 -0.036 0.000 2.159 22 G HA2 -0.376 3.578 3.960 -0.011 0.000 0.256 22 G HA3 -0.376 3.578 3.960 -0.011 0.000 0.256 22 G C -0.232 174.523 174.900 -0.242 0.000 0.977 22 G CA 0.485 45.493 45.100 -0.152 0.000 0.652 22 G HN 0.383 nan 8.290 nan 0.000 0.531 23 Y N 2.300 122.662 120.300 0.103 0.000 2.404 23 Y HA 0.510 5.054 4.550 -0.011 0.000 0.344 23 Y C 1.281 177.282 175.900 0.167 0.000 0.970 23 Y CA -0.261 57.846 58.100 0.012 0.000 1.180 23 Y CB 1.059 39.336 38.460 -0.305 0.000 1.138 23 Y HN 0.391 nan 8.280 nan 0.000 0.510 24 S N 2.561 118.384 115.700 0.205 0.000 2.566 24 S HA -0.055 4.409 4.470 -0.011 0.000 0.280 24 S C 1.243 176.033 174.600 0.317 0.000 1.343 24 S CA -0.722 57.611 58.200 0.222 0.000 1.036 24 S CB 0.692 63.981 63.200 0.149 0.000 0.866 24 S HN 0.737 nan 8.310 nan 0.000 0.526 25 L N 3.290 124.697 121.223 0.307 0.000 2.051 25 L HA -0.023 4.310 4.340 -0.011 0.000 0.214 25 L C 2.537 179.560 176.870 0.255 0.000 1.076 25 L CA 2.470 57.493 54.840 0.305 0.000 0.758 25 L CB -1.702 40.461 42.059 0.172 0.000 0.890 25 L HN 1.048 nan 8.230 nan 0.000 0.433 26 G N -1.171 107.763 108.800 0.222 0.000 2.442 26 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.219 26 G HA3 -0.319 3.635 3.960 -0.011 0.000 0.219 26 G C 1.522 176.540 174.900 0.196 0.000 1.141 26 G CA 0.807 46.062 45.100 0.258 0.000 0.763 26 G HN 0.468 nan 8.290 nan 0.000 0.554 27 N N 0.326 119.111 118.700 0.141 0.000 2.069 27 N HA -0.132 4.601 4.740 -0.011 0.000 0.191 27 N C 2.017 177.400 175.510 -0.212 0.000 1.031 27 N CA 1.392 54.471 53.050 0.048 0.000 0.852 27 N CB -0.329 38.142 38.487 -0.027 0.000 1.018 27 N HN 0.599 nan 8.380 nan 0.000 0.423 28 W N 1.236 122.480 121.300 -0.094 0.000 2.358 28 W HA -0.063 4.590 4.660 -0.011 0.000 0.303 28 W C 2.422 178.798 176.519 -0.239 0.000 1.208 28 W CA 0.150 57.342 57.345 -0.254 0.000 1.274 28 W CB -0.815 28.506 29.460 -0.232 0.000 1.138 28 W HN -0.187 nan 8.180 nan 0.000 0.515 29 V N -0.267 119.678 119.914 0.052 0.000 2.295 29 V HA -0.352 3.761 4.120 -0.011 0.000 0.246 29 V C 2.220 178.127 176.094 -0.313 0.000 1.049 29 V CA 1.774 64.049 62.300 -0.042 0.000 1.024 29 V CB -1.304 30.555 31.823 0.061 0.000 0.648 29 V HN 0.454 nan 8.190 nan 0.000 0.447 30 c N 0.404 118.657 118.600 -0.578 0.000 2.413 30 c HA -0.141 4.423 4.570 -0.011 0.000 0.276 30 c C 3.104 176.861 174.090 -0.555 0.000 1.236 30 c CA 0.953 56.637 56.329 -1.074 0.000 1.735 30 c CB -1.254 40.896 42.510 -0.601 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.433 123.115 122.820 -0.229 0.000 1.883 31 A HA 0.036 4.349 4.320 -0.011 0.000 0.217 31 A C 2.498 179.953 177.584 -0.214 0.000 1.186 31 A CA 2.516 54.456 52.037 -0.160 0.000 0.624 31 A CB -1.272 17.494 19.000 -0.389 0.000 0.822 31 A HN 0.890 nan 8.150 nan 0.000 0.444 32 A N -0.267 122.429 122.820 -0.206 0.000 1.902 32 A HA -0.148 4.166 4.320 -0.011 0.000 0.217 32 A C 2.058 179.511 177.584 -0.218 0.000 1.181 32 A CA 2.417 54.394 52.037 -0.099 0.000 0.623 32 A CB -0.446 18.574 19.000 0.032 0.000 0.818 32 A HN 0.484 nan 8.150 nan 0.000 0.443 33 K N -0.456 119.620 120.400 -0.540 0.000 2.020 33 K HA -0.151 4.163 4.320 -0.011 0.000 0.212 33 K C 1.302 177.395 176.600 -0.846 0.000 1.050 33 K CA 2.089 57.636 56.287 -1.232 0.000 0.929 33 K CB -0.671 30.749 32.500 -1.801 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.443 34 F N 1.033 120.786 119.950 -0.329 0.000 2.512 34 F HA 0.119 4.641 4.527 -0.009 0.000 0.296 34 F C 2.100 177.844 175.800 -0.093 0.000 1.110 34 F CA 0.544 58.438 58.000 -0.177 0.000 1.446 34 F CB -0.138 38.785 39.000 -0.128 0.000 1.092 34 F HN 0.089 nan 8.300 nan 0.000 0.554 35 E N -0.172 120.051 120.200 0.039 0.000 2.076 35 E HA -0.064 4.280 4.350 -0.011 0.000 0.190 35 E C 1.985 178.607 176.600 0.036 0.000 0.979 35 E CA 1.657 58.102 56.400 0.075 0.000 0.807 35 E CB -0.301 29.457 29.700 0.097 0.000 0.761 35 E HN 0.402 nan 8.360 nan 0.000 0.454 36 S N -0.807 114.879 115.700 -0.023 0.000 2.787 36 S HA 0.093 4.556 4.470 -0.011 0.000 0.255 36 S C 0.519 175.090 174.600 -0.048 0.000 1.051 36 S CA 0.099 58.297 58.200 -0.002 0.000 1.124 36 S CB 0.217 63.445 63.200 0.046 0.000 1.104 36 S HN 0.045 nan 8.310 nan 0.000 0.623 37 N N 1.329 119.910 118.700 -0.200 0.000 2.721 37 N HA -0.230 4.504 4.740 -0.011 0.000 0.249 37 N C -0.478 174.915 175.510 -0.194 0.000 1.072 37 N CA 0.959 53.797 53.050 -0.352 0.000 0.710 37 N CB -2.188 36.203 38.487 -0.159 0.000 0.993 37 N HN 0.576 nan 8.380 nan 0.000 0.547 38 F N -3.995 115.939 119.950 -0.026 0.000 2.884 38 F HA -0.247 4.273 4.527 -0.012 0.000 0.294 38 F C 0.749 176.622 175.800 0.122 0.000 0.723 38 F CA 0.564 58.583 58.000 0.032 0.000 1.294 38 F CB -2.125 36.919 39.000 0.074 0.000 1.551 38 F HN 0.398 nan 8.300 nan 0.000 0.363 39 N N 1.084 119.917 118.700 0.223 0.000 2.457 39 N HA 0.272 5.006 4.740 -0.011 0.000 0.250 39 N C 1.232 176.839 175.510 0.161 0.000 0.982 39 N CA 0.687 53.843 53.050 0.177 0.000 0.941 39 N CB 1.253 39.804 38.487 0.107 0.000 1.120 39 N HN 0.231 nan 8.380 nan 0.000 0.505 40 T N 1.006 115.677 114.554 0.195 0.000 2.849 40 T HA -0.182 4.161 4.350 -0.011 0.000 0.270 40 T C 0.961 175.734 174.700 0.122 0.000 1.066 40 T CA 1.329 63.527 62.100 0.164 0.000 1.130 40 T CB -0.082 68.900 68.868 0.190 0.000 0.864 40 T HN 0.609 nan 8.240 nan 0.000 0.481 41 Q N 0.858 120.720 119.800 0.104 0.000 2.360 41 Q HA 0.487 4.821 4.340 -0.011 0.000 0.202 41 Q C 0.874 176.920 176.000 0.078 0.000 0.915 41 Q CA -0.110 55.747 55.803 0.090 0.000 0.943 41 Q CB 0.138 28.918 28.738 0.070 0.000 1.064 41 Q HN 0.691 nan 8.270 nan 0.000 0.511 42 A N 2.167 125.030 122.820 0.072 0.000 2.566 42 A HA 0.171 4.484 4.320 -0.011 0.000 0.245 42 A C 0.462 178.056 177.584 0.016 0.000 1.056 42 A CA 0.546 52.609 52.037 0.044 0.000 0.757 42 A CB -0.087 18.942 19.000 0.048 0.000 0.979 42 A HN 0.257 nan 8.150 nan 0.000 0.508 43 T N 0.772 115.302 114.554 -0.040 0.000 2.912 43 T HA 0.700 5.044 4.350 -0.011 0.000 0.299 43 T C -0.931 173.686 174.700 -0.138 0.000 1.052 43 T CA -1.071 60.928 62.100 -0.168 0.000 0.996 43 T CB 1.537 70.283 68.868 -0.203 0.000 1.070 43 T HN 0.568 nan 8.240 nan 0.000 0.465 44 N N 1.289 119.879 118.700 -0.182 0.000 2.425 44 N HA 0.341 5.074 4.740 -0.011 0.000 0.289 44 N C -1.185 174.253 175.510 -0.120 0.000 1.074 44 N CA -0.741 52.246 53.050 -0.105 0.000 0.905 44 N CB 2.863 41.322 38.487 -0.047 0.000 1.586 44 N HN 0.590 nan 8.380 nan 0.000 0.490 45 R N 1.234 121.682 120.500 -0.085 0.000 2.389 45 R HA 0.209 4.543 4.340 -0.011 0.000 0.295 45 R C -0.335 175.944 176.300 -0.035 0.000 1.075 45 R CA 0.028 56.090 56.100 -0.064 0.000 1.005 45 R CB 0.108 30.382 30.300 -0.043 0.000 0.987 45 R HN 0.527 nan 8.270 nan 0.000 0.452 46 N N 0.544 119.229 118.700 -0.025 0.000 2.515 46 N HA 0.073 4.807 4.740 -0.011 0.000 0.279 46 N C 0.694 176.199 175.510 -0.008 0.000 1.164 46 N CA -0.031 53.015 53.050 -0.007 0.000 0.982 46 N CB 1.322 39.812 38.487 0.005 0.000 1.170 46 N HN 0.721 nan 8.380 nan 0.000 0.474 47 T N -2.272 112.281 114.554 -0.003 0.000 2.849 47 T HA -0.236 4.107 4.350 -0.011 0.000 0.270 47 T C 1.131 175.826 174.700 -0.009 0.000 1.066 47 T CA 1.434 63.531 62.100 -0.004 0.000 1.130 47 T CB -0.328 68.540 68.868 -0.000 0.000 0.864 47 T HN 0.696 nan 8.240 nan 0.000 0.481 48 D N 1.163 121.556 120.400 -0.010 0.000 2.363 48 D HA 0.195 4.828 4.640 -0.011 0.000 0.226 48 D C 1.687 177.970 176.300 -0.029 0.000 1.020 48 D CA 0.724 54.712 54.000 -0.020 0.000 0.892 48 D CB -0.744 40.042 40.800 -0.024 0.000 0.900 48 D HN 0.654 nan 8.370 nan 0.000 0.531 49 G N 0.030 108.816 108.800 -0.023 0.000 2.194 49 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.236 49 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.236 49 G C 0.467 175.356 174.900 -0.019 0.000 0.987 49 G CA 0.389 45.476 45.100 -0.022 0.000 0.635 49 G HN 0.812 nan 8.290 nan 0.000 0.520 50 S N -0.353 115.333 115.700 -0.024 0.000 2.617 50 S HA 0.714 5.178 4.470 -0.011 0.000 0.259 50 S C 0.061 174.664 174.600 0.005 0.000 1.301 50 S CA 0.856 59.053 58.200 -0.005 0.000 0.984 50 S CB 1.838 65.026 63.200 -0.021 0.000 0.954 50 S HN 0.779 nan 8.310 nan 0.000 0.572 51 T N 1.123 115.698 114.554 0.036 0.000 2.912 51 T HA 0.479 4.823 4.350 -0.011 0.000 0.299 51 T C -1.748 172.890 174.700 -0.103 0.000 1.052 51 T CA -0.704 61.328 62.100 -0.113 0.000 0.996 51 T CB 1.513 70.227 68.868 -0.257 0.000 1.070 51 T HN 0.623 nan 8.240 nan 0.000 0.465 52 D N 1.446 121.725 120.400 -0.201 0.000 2.168 52 D HA 0.459 5.092 4.640 -0.011 0.000 0.246 52 D C -0.995 175.167 176.300 -0.230 0.000 1.050 52 D CA -0.008 53.961 54.000 -0.052 0.000 0.857 52 D CB 0.955 41.773 40.800 0.030 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.487 120.848 120.300 0.102 0.000 2.391 53 Y HA 0.530 5.073 4.550 -0.012 0.000 0.341 53 Y C 1.080 177.035 175.900 0.090 0.000 0.965 53 Y CA -0.418 57.734 58.100 0.086 0.000 1.067 53 Y CB 2.124 40.630 38.460 0.078 0.000 1.199 53 Y HN 0.640 nan 8.280 nan 0.000 0.450 54 G N 1.790 110.717 108.800 0.211 0.000 2.660 54 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.215 54 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.215 54 G C 0.469 175.439 174.900 0.117 0.000 1.345 54 G CA -0.147 45.046 45.100 0.155 0.000 0.877 54 G HN 0.745 nan 8.290 nan 0.000 0.549 55 I N -0.264 120.358 120.570 0.086 0.000 2.315 55 I HA -0.038 4.125 4.170 -0.011 0.000 0.251 55 I C 2.041 178.178 176.117 0.034 0.000 1.125 55 I CA 2.056 63.387 61.300 0.052 0.000 1.392 55 I CB -0.101 37.887 38.000 -0.020 0.000 1.065 55 I HN 0.396 nan 8.210 nan 0.000 0.424 56 L N -0.006 121.259 121.223 0.069 0.000 3.122 56 L HA 0.237 4.571 4.340 -0.011 0.000 0.274 56 L C 0.051 177.126 176.870 0.342 0.000 1.222 56 L CA -0.171 54.739 54.840 0.116 0.000 1.028 56 L CB 0.229 42.318 42.059 0.051 0.000 1.386 56 L HN 0.109 nan 8.230 nan 0.000 0.578 57 Q N 0.949 120.894 119.800 0.242 0.000 2.452 57 Q HA -0.182 4.152 4.340 -0.011 0.000 0.318 57 Q C -0.110 176.057 176.000 0.279 0.000 1.386 57 Q CA 0.931 56.877 55.803 0.238 0.000 0.872 57 Q CB -1.710 27.152 28.738 0.208 0.000 1.151 57 Q HN 0.506 nan 8.270 nan 0.000 0.417 58 I N 0.998 121.745 120.570 0.295 0.000 2.533 58 I HA 0.003 4.166 4.170 -0.011 0.000 0.284 58 I C 1.229 177.561 176.117 0.359 0.000 1.109 58 I CA 0.273 61.739 61.300 0.276 0.000 1.412 58 I CB 0.388 38.524 38.000 0.227 0.000 1.396 58 I HN 0.176 nan 8.210 nan 0.000 0.543 59 N N 3.419 122.358 118.700 0.398 0.000 2.472 59 N HA 0.033 4.766 4.740 -0.011 0.000 0.277 59 N C 1.186 176.894 175.510 0.331 0.000 1.081 59 N CA -0.304 52.954 53.050 0.347 0.000 0.973 59 N CB 0.927 39.596 38.487 0.303 0.000 1.105 59 N HN 0.702 nan 8.380 nan 0.000 0.470 60 S N 2.832 118.689 115.700 0.262 0.000 2.507 60 S HA -0.150 4.313 4.470 -0.011 0.000 0.235 60 S C 1.850 176.419 174.600 -0.052 0.000 0.988 60 S CA 0.335 58.619 58.200 0.140 0.000 0.944 60 S CB -0.092 63.228 63.200 0.200 0.000 0.762 60 S HN 0.640 nan 8.310 nan 0.000 0.526 61 R N 0.551 120.971 120.500 -0.132 0.000 2.105 61 R HA -0.014 4.320 4.340 -0.011 0.000 0.239 61 R C 1.154 176.914 176.300 -0.901 0.000 1.135 61 R CA 1.875 57.684 56.100 -0.485 0.000 0.967 61 R CB -0.625 29.393 30.300 -0.469 0.000 0.861 61 R HN 0.689 nan 8.270 nan 0.000 0.442 62 W N -3.534 117.559 121.300 -0.345 0.000 3.283 62 W HA 0.238 4.891 4.660 -0.011 0.000 0.235 62 W C 1.310 177.388 176.519 -0.734 0.000 1.123 62 W CA -0.557 56.339 57.345 -0.749 0.000 1.534 62 W CB -0.127 28.463 29.460 -1.449 0.000 0.839 62 W HN -0.018 nan 8.180 nan 0.000 0.734 63 W N -0.316 121.098 121.300 0.190 0.000 2.842 63 W HA 0.258 4.911 4.660 -0.011 0.000 0.267 63 W C 0.697 177.248 176.519 0.053 0.000 1.219 63 W CA 0.029 57.448 57.345 0.124 0.000 1.458 63 W CB 0.014 29.538 29.460 0.106 0.000 1.006 63 W HN -0.315 nan 8.180 nan 0.000 0.603 64 c N -0.686 118.021 118.600 0.177 0.000 3.171 64 c HA 0.653 5.217 4.570 -0.011 0.000 0.308 64 c C -0.626 173.450 174.090 -0.023 0.000 1.334 64 c CA -1.333 55.030 56.329 0.057 0.000 1.473 64 c CB 0.975 43.488 42.510 0.005 0.000 1.866 64 c HN 0.148 nan 8.230 nan 0.000 0.465 65 N N 0.997 119.662 118.700 -0.058 0.000 2.422 65 N HA 0.440 5.174 4.740 -0.011 0.000 0.266 65 N C 0.161 175.608 175.510 -0.105 0.000 1.007 65 N CA -0.016 52.993 53.050 -0.068 0.000 0.941 65 N CB 0.960 39.417 38.487 -0.050 0.000 1.115 65 N HN 0.859 nan 8.380 nan 0.000 0.492 66 D N 2.180 122.534 120.400 -0.078 0.000 2.469 66 D HA 0.181 4.815 4.640 -0.011 0.000 0.213 66 D C 1.117 177.410 176.300 -0.013 0.000 1.135 66 D CA 0.212 54.178 54.000 -0.057 0.000 0.834 66 D CB -0.384 40.423 40.800 0.011 0.000 1.009 66 D HN 0.659 nan 8.370 nan 0.000 0.507 67 G N 2.065 110.852 108.800 -0.023 0.000 2.196 67 G HA2 -0.397 3.557 3.960 -0.011 0.000 0.268 67 G HA3 -0.397 3.557 3.960 -0.011 0.000 0.268 67 G C 0.832 175.726 174.900 -0.010 0.000 0.975 67 G CA 0.649 45.738 45.100 -0.018 0.000 0.648 67 G HN 0.669 nan 8.290 nan 0.000 0.538 68 R N -1.039 119.462 120.500 0.001 0.000 2.668 68 R HA 0.451 4.784 4.340 -0.011 0.000 0.435 68 R C -0.406 175.888 176.300 -0.010 0.000 1.059 68 R CA 0.137 56.238 56.100 0.001 0.000 1.073 68 R CB 0.006 30.317 30.300 0.018 0.000 1.401 68 R HN 0.129 nan 8.270 nan 0.000 0.590 69 T N 2.443 116.979 114.554 -0.030 0.000 3.155 69 T HA 0.322 4.666 4.350 -0.011 0.000 0.384 69 T C -2.632 172.014 174.700 -0.089 0.000 1.351 69 T CA -1.532 60.534 62.100 -0.056 0.000 1.198 69 T CB 1.526 70.356 68.868 -0.063 0.000 1.106 69 T HN 0.022 nan 8.240 nan 0.000 0.564 70 P HA 0.201 nan 4.420 nan 0.000 0.261 70 P C 1.141 178.371 177.300 -0.116 0.000 1.183 70 P CA 1.158 64.209 63.100 -0.082 0.000 0.761 70 P CB 0.261 31.924 31.700 -0.062 0.000 0.785 71 G N 2.050 110.778 108.800 -0.120 0.000 2.159 71 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.256 71 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.256 71 G C 0.415 175.175 174.900 -0.233 0.000 0.977 71 G CA 0.265 45.275 45.100 -0.149 0.000 0.652 71 G HN 0.766 nan 8.290 nan 0.000 0.531 72 S N -0.159 115.393 115.700 -0.247 0.000 2.614 72 S HA 0.808 5.272 4.470 -0.011 0.000 0.265 72 S C 0.640 175.071 174.600 -0.282 0.000 1.303 72 S CA -0.463 57.523 58.200 -0.356 0.000 1.000 72 S CB 1.842 64.871 63.200 -0.285 0.000 0.935 72 S HN 0.473 nan 8.310 nan 0.000 0.551 73 R N 0.778 121.079 120.500 -0.333 0.000 2.797 73 R HA 0.491 4.825 4.340 -0.011 0.000 0.251 73 R C -0.562 175.659 176.300 -0.131 0.000 1.107 73 R CA -0.848 55.148 56.100 -0.173 0.000 1.084 73 R CB 0.009 30.259 30.300 -0.084 0.000 1.205 73 R HN 0.816 nan 8.270 nan 0.000 0.515 74 N N 0.965 119.630 118.700 -0.059 0.000 2.733 74 N HA 0.156 4.889 4.740 -0.011 0.000 0.271 74 N C 0.129 175.666 175.510 0.045 0.000 1.720 74 N CA -0.012 53.035 53.050 -0.006 0.000 0.803 74 N CB 0.056 38.537 38.487 -0.011 0.000 1.208 74 N HN 0.513 nan 8.380 nan 0.000 0.498 75 L N -0.556 120.703 121.223 0.060 0.000 2.291 75 L HA -0.004 4.329 4.340 -0.011 0.000 0.214 75 L C 1.331 178.347 176.870 0.243 0.000 1.120 75 L CA 0.751 55.664 54.840 0.121 0.000 0.799 75 L CB -0.071 41.989 42.059 0.001 0.000 0.925 75 L HN 0.454 nan 8.230 nan 0.000 0.446 76 c N 0.012 118.786 118.600 0.290 0.000 2.626 76 c HA 0.111 4.674 4.570 -0.011 0.000 0.266 76 c C 0.914 175.069 174.090 0.109 0.000 1.317 76 c CA -0.675 55.778 56.329 0.207 0.000 1.716 76 c CB -1.498 41.139 42.510 0.212 0.000 1.819 76 c HN 0.601 nan 8.230 nan 0.000 0.578 77 N N 0.685 119.437 118.700 0.087 0.000 2.714 77 N HA -0.200 4.534 4.740 -0.011 0.000 0.253 77 N C -0.827 174.699 175.510 0.027 0.000 1.024 77 N CA 0.839 53.916 53.050 0.045 0.000 0.726 77 N CB -0.883 37.628 38.487 0.041 0.000 0.908 77 N HN 0.524 nan 8.380 nan 0.000 0.542 78 I N -0.183 120.400 120.570 0.021 0.000 2.752 78 I HA 0.383 4.546 4.170 -0.011 0.000 0.295 78 I C -2.396 173.703 176.117 -0.030 0.000 1.219 78 I CA -2.027 59.273 61.300 -0.000 0.000 1.030 78 I CB 2.319 40.326 38.000 0.011 0.000 1.259 78 I HN -0.185 nan 8.210 nan 0.000 0.423 79 P HA 0.136 nan 4.420 nan 0.000 0.268 79 P C 0.603 177.811 177.300 -0.152 0.000 1.204 79 P CA -0.065 62.981 63.100 -0.090 0.000 0.768 79 P CB 0.430 32.088 31.700 -0.070 0.000 0.842 80 c N 1.465 119.897 118.600 -0.280 0.000 2.411 80 c HA -0.155 4.409 4.570 -0.011 0.000 0.279 80 c C 2.797 176.616 174.090 -0.451 0.000 1.288 80 c CA 1.774 57.767 56.329 -0.560 0.000 1.764 80 c CB -1.876 39.846 42.510 -1.313 0.000 1.974 80 c HN 0.698 nan 8.230 nan 0.000 0.498 81 S N 2.034 117.575 115.700 -0.266 0.000 2.420 81 S HA -0.164 4.300 4.470 -0.011 0.000 0.237 81 S C 1.860 176.435 174.600 -0.042 0.000 1.023 81 S CA 1.448 59.595 58.200 -0.088 0.000 0.991 81 S CB -0.521 62.654 63.200 -0.041 0.000 0.792 81 S HN 0.680 nan 8.310 nan 0.000 0.488 82 A N 1.546 124.331 122.820 -0.059 0.000 2.067 82 A HA 0.279 4.593 4.320 -0.011 0.000 0.219 82 A C 2.075 179.650 177.584 -0.014 0.000 1.158 82 A CA 0.864 52.884 52.037 -0.029 0.000 0.661 82 A CB -0.678 18.303 19.000 -0.032 0.000 0.801 82 A HN 0.594 nan 8.150 nan 0.000 0.452 83 L N -0.783 120.432 121.223 -0.014 0.000 2.610 83 L HA 0.093 4.427 4.340 -0.011 0.000 0.232 83 L C 1.166 178.083 176.870 0.079 0.000 1.149 83 L CA 0.206 55.067 54.840 0.034 0.000 0.872 83 L CB -0.190 41.908 42.059 0.065 0.000 0.992 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -0.997 120.272 121.223 0.076 0.000 2.728 84 L HA 0.167 4.500 4.340 -0.011 0.000 0.238 84 L C 1.097 178.012 176.870 0.074 0.000 1.143 84 L CA -0.253 54.647 54.840 0.100 0.000 0.937 84 L CB 0.103 42.236 42.059 0.122 0.000 1.225 84 L HN 0.188 nan 8.230 nan 0.000 0.507 85 S N -0.610 115.121 115.700 0.052 0.000 2.572 85 S HA 0.034 4.498 4.470 -0.011 0.000 0.279 85 S C 1.428 176.068 174.600 0.067 0.000 1.341 85 S CA -0.044 58.181 58.200 0.042 0.000 1.043 85 S CB 1.419 64.630 63.200 0.019 0.000 0.887 85 S HN 0.336 nan 8.310 nan 0.000 0.516 86 S N 0.035 115.769 115.700 0.057 0.000 2.402 86 S HA -0.108 4.355 4.470 -0.011 0.000 0.229 86 S C 0.533 175.211 174.600 0.130 0.000 1.021 86 S CA 0.690 58.934 58.200 0.074 0.000 0.974 86 S CB -0.568 62.633 63.200 0.002 0.000 0.800 86 S HN 0.856 nan 8.310 nan 0.000 0.484 87 D N 1.929 122.375 120.400 0.075 0.000 2.317 87 D HA 0.129 4.763 4.640 -0.011 0.000 0.252 87 D C 1.091 177.375 176.300 -0.027 0.000 1.174 87 D CA -0.381 53.652 54.000 0.056 0.000 0.866 87 D CB 0.928 41.746 40.800 0.031 0.000 1.127 87 D HN 0.500 nan 8.370 nan 0.000 0.467 88 I N 1.037 121.532 120.570 -0.125 0.000 3.684 88 I HA -0.021 4.143 4.170 -0.011 0.000 0.304 88 I C 1.307 177.179 176.117 -0.409 0.000 1.278 88 I CA -0.247 60.900 61.300 -0.255 0.000 1.272 88 I CB -0.099 37.705 38.000 -0.326 0.000 1.029 88 I HN 0.111 nan 8.210 nan 0.000 0.458 89 T N 2.050 116.316 114.554 -0.479 0.000 2.624 89 T HA -0.271 4.073 4.350 -0.011 0.000 0.268 89 T C 2.148 176.722 174.700 -0.210 0.000 1.041 89 T CA 2.336 64.202 62.100 -0.389 0.000 1.159 89 T CB -0.348 68.432 68.868 -0.146 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.434 90 A N 1.096 123.834 122.820 -0.136 0.000 1.877 90 A HA -0.101 4.213 4.320 -0.011 0.000 0.216 90 A C 2.653 180.178 177.584 -0.097 0.000 1.186 90 A CA 2.078 54.063 52.037 -0.087 0.000 0.620 90 A CB -0.965 18.006 19.000 -0.049 0.000 0.822 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.596 115.038 115.700 -0.109 0.000 2.382 91 S HA -0.125 4.339 4.470 -0.011 0.000 0.228 91 S C 1.893 176.393 174.600 -0.167 0.000 1.027 91 S CA 1.429 59.571 58.200 -0.096 0.000 0.991 91 S CB -0.396 62.755 63.200 -0.083 0.000 0.823 91 S HN 0.345 nan 8.310 nan 0.000 0.469 92 V N 2.382 122.144 119.914 -0.254 0.000 2.307 92 V HA -0.188 3.925 4.120 -0.011 0.000 0.245 92 V C 1.924 177.826 176.094 -0.321 0.000 1.045 92 V CA 1.671 63.764 62.300 -0.345 0.000 1.024 92 V CB -0.898 30.701 31.823 -0.373 0.000 0.651 92 V HN 0.503 nan 8.190 nan 0.000 0.449 93 N N -0.834 117.730 118.700 -0.227 0.000 2.069 93 N HA -0.250 4.483 4.740 -0.011 0.000 0.191 93 N C 1.944 177.361 175.510 -0.155 0.000 1.031 93 N CA 1.684 54.627 53.050 -0.178 0.000 0.852 93 N CB -0.302 38.123 38.487 -0.102 0.000 1.018 93 N HN 0.497 nan 8.380 nan 0.000 0.423 94 c N 0.858 119.388 118.600 -0.117 0.000 2.432 94 c HA 0.023 4.586 4.570 -0.011 0.000 0.277 94 c C 2.919 176.902 174.090 -0.178 0.000 1.249 94 c CA 0.979 57.251 56.329 -0.096 0.000 1.725 94 c CB -1.193 41.299 42.510 -0.031 0.000 2.028 94 c HN 0.492 nan 8.230 nan 0.000 0.477 95 A N 0.191 122.934 122.820 -0.128 0.000 1.940 95 A HA -0.225 4.089 4.320 -0.011 0.000 0.219 95 A C 2.171 179.718 177.584 -0.062 0.000 1.176 95 A CA 1.966 54.014 52.037 0.018 0.000 0.631 95 A CB -0.603 18.360 19.000 -0.062 0.000 0.814 95 A HN 0.772 nan 8.150 nan 0.000 0.446 96 K N -0.298 119.915 120.400 -0.312 0.000 2.063 96 K HA -0.184 4.129 4.320 -0.011 0.000 0.208 96 K C 2.075 178.636 176.600 -0.064 0.000 1.048 96 K CA 1.906 57.948 56.287 -0.408 0.000 0.928 96 K CB -0.176 31.904 32.500 -0.700 0.000 0.713 96 K HN 0.467 nan 8.250 nan 0.000 0.442 97 K N 0.609 120.942 120.400 -0.111 0.000 2.062 97 K HA -0.041 4.272 4.320 -0.011 0.000 0.205 97 K C 2.066 178.530 176.600 -0.226 0.000 1.051 97 K CA 1.071 57.319 56.287 -0.065 0.000 0.941 97 K CB -0.072 32.423 32.500 -0.008 0.000 0.719 97 K HN 0.071 nan 8.250 nan 0.000 0.440 98 I N 0.354 120.595 120.570 -0.550 0.000 2.179 98 I HA -0.260 3.903 4.170 -0.011 0.000 0.242 98 I C 2.245 178.169 176.117 -0.322 0.000 1.088 98 I CA 1.003 61.783 61.300 -0.867 0.000 1.357 98 I CB -0.274 37.008 38.000 -1.196 0.000 1.051 98 I HN -0.011 nan 8.210 nan 0.000 0.409 99 V N -0.060 119.861 119.914 0.012 0.000 2.913 99 V HA -0.164 3.949 4.120 -0.011 0.000 0.260 99 V C 2.023 178.211 176.094 0.158 0.000 1.098 99 V CA 1.877 64.282 62.300 0.174 0.000 1.121 99 V CB -0.129 31.976 31.823 0.469 0.000 0.714 99 V HN 0.370 nan 8.190 nan 0.000 0.487 100 S N -0.580 115.205 115.700 0.141 0.000 2.575 100 S HA -0.004 4.460 4.470 -0.011 0.000 0.215 100 S C 1.310 175.955 174.600 0.076 0.000 0.966 100 S CA 0.605 58.883 58.200 0.131 0.000 0.911 100 S CB -0.025 63.276 63.200 0.169 0.000 0.780 100 S HN 0.706 nan 8.310 nan 0.000 0.514 101 D N 0.685 121.111 120.400 0.043 0.000 2.355 101 D HA 0.184 4.817 4.640 -0.011 0.000 0.218 101 D C 1.437 177.748 176.300 0.018 0.000 1.004 101 D CA 0.927 54.957 54.000 0.051 0.000 0.880 101 D CB 0.023 40.880 40.800 0.095 0.000 0.911 101 D HN 0.431 nan 8.370 nan 0.000 0.528 102 G N -0.121 108.691 108.800 0.020 0.000 2.797 102 G HA2 -0.210 3.743 3.960 -0.011 0.000 0.195 102 G HA3 -0.210 3.743 3.960 -0.011 0.000 0.195 102 G C 0.892 175.806 174.900 0.023 0.000 1.026 102 G CA -0.160 44.951 45.100 0.018 0.000 0.759 102 G HN 0.208 nan 8.290 nan 0.000 0.475 103 N N 1.963 120.668 118.700 0.009 0.000 2.235 103 N HA 0.375 5.109 4.740 -0.011 0.000 0.209 103 N C 1.548 177.078 175.510 0.032 0.000 1.122 103 N CA 1.340 54.403 53.050 0.022 0.000 0.845 103 N CB 0.822 39.310 38.487 0.002 0.000 1.004 103 N HN 1.213 nan 8.380 nan 0.000 0.499 104 G N 1.961 110.786 108.800 0.041 0.000 2.582 104 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.288 104 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.288 104 G C 0.828 175.587 174.900 -0.235 0.000 1.247 104 G CA 0.382 45.498 45.100 0.026 0.000 0.972 104 G HN 0.270 nan 8.290 nan 0.000 0.557 105 M N 1.602 120.763 119.600 -0.731 0.000 2.659 105 M HA 0.032 4.505 4.480 -0.011 0.000 0.243 105 M C 2.056 178.179 176.300 -0.295 0.000 1.111 105 M CA 0.536 55.256 55.300 -0.967 0.000 1.070 105 M CB -0.378 30.682 32.600 -2.567 0.000 1.525 105 M HN 0.485 nan 8.290 nan 0.000 0.517 106 N N 1.192 119.888 118.700 -0.006 0.000 2.443 106 N HA -0.107 4.627 4.740 -0.011 0.000 0.184 106 N C 1.696 177.271 175.510 0.107 0.000 1.037 106 N CA 1.220 54.422 53.050 0.254 0.000 0.896 106 N CB -0.074 38.546 38.487 0.220 0.000 0.959 106 N HN 0.365 nan 8.380 nan 0.000 0.442 107 A N 1.017 123.789 122.820 -0.079 0.000 1.986 107 A HA -0.139 4.175 4.320 -0.011 0.000 0.220 107 A C 0.782 178.166 177.584 -0.334 0.000 1.171 107 A CA 0.725 52.582 52.037 -0.299 0.000 0.640 107 A CB -0.393 18.224 19.000 -0.637 0.000 0.811 107 A HN 0.332 nan 8.150 nan 0.000 0.451 108 W N 0.337 121.636 121.300 -0.003 0.000 2.433 108 W HA 0.365 5.019 4.660 -0.010 0.000 0.331 108 W C 0.678 177.286 176.519 0.148 0.000 1.110 108 W CA -0.749 56.635 57.345 0.065 0.000 1.450 108 W CB 0.653 30.131 29.460 0.030 0.000 1.348 108 W HN 0.006 nan 8.180 nan 0.000 0.415 109 V N 3.771 123.838 119.914 0.254 0.000 2.407 109 V HA -0.317 3.797 4.120 -0.011 0.000 0.248 109 V C 2.329 178.530 176.094 0.178 0.000 1.055 109 V CA 2.539 64.949 62.300 0.183 0.000 1.049 109 V CB -0.829 31.060 31.823 0.111 0.000 0.662 109 V HN 0.682 nan 8.190 nan 0.000 0.455 110 A N -1.012 121.932 122.820 0.207 0.000 1.933 110 A HA -0.285 4.029 4.320 -0.011 0.000 0.218 110 A C 1.938 179.618 177.584 0.161 0.000 1.175 110 A CA 1.927 54.055 52.037 0.152 0.000 0.628 110 A CB -0.845 18.264 19.000 0.181 0.000 0.814 110 A HN 0.762 nan 8.150 nan 0.000 0.444 111 W N 0.570 121.928 121.300 0.097 0.000 2.355 111 W HA -0.175 4.478 4.660 -0.012 0.000 0.309 111 W C 2.402 178.940 176.519 0.031 0.000 1.206 111 W CA 2.015 59.381 57.345 0.034 0.000 1.284 111 W CB -0.234 29.212 29.460 -0.024 0.000 1.145 111 W HN 0.289 nan 8.180 nan 0.000 0.502 112 R N 0.236 120.832 120.500 0.159 0.000 2.091 112 R HA -0.192 4.142 4.340 -0.011 0.000 0.238 112 R C 1.786 177.958 176.300 -0.214 0.000 1.136 112 R CA 1.988 58.029 56.100 -0.098 0.000 0.959 112 R CB -0.593 29.790 30.300 0.139 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.437 113 N N -0.122 118.508 118.700 -0.116 0.000 2.416 113 N HA -0.025 4.709 4.740 -0.011 0.000 0.177 113 N C 0.928 176.320 175.510 -0.196 0.000 1.036 113 N CA 0.879 53.851 53.050 -0.130 0.000 0.901 113 N CB 0.299 38.739 38.487 -0.078 0.000 0.976 113 N HN 0.302 nan 8.380 nan 0.000 0.444 114 R N -1.788 118.568 120.500 -0.240 0.000 2.513 114 R HA 0.324 4.657 4.340 -0.011 0.000 0.245 114 R C 0.970 177.165 176.300 -0.175 0.000 0.908 114 R CA 0.023 55.942 56.100 -0.303 0.000 1.023 114 R CB 0.526 30.465 30.300 -0.601 0.000 1.338 114 R HN 0.110 nan 8.270 nan 0.000 0.575 115 c N 0.507 118.938 118.600 -0.281 0.000 2.426 115 c HA 0.191 4.755 4.570 -0.011 0.000 0.436 115 c C 0.963 174.736 174.090 -0.528 0.000 1.380 115 c CA -0.455 55.700 56.329 -0.290 0.000 2.446 115 c CB 0.095 42.398 42.510 -0.344 0.000 2.794 115 c HN 0.260 nan 8.230 nan 0.000 0.559 116 K N 1.241 120.987 120.400 -1.089 0.000 2.473 116 K HA 0.257 4.571 4.320 -0.011 0.000 0.277 116 K C 1.186 177.568 176.600 -0.364 0.000 1.052 116 K CA 1.322 57.030 56.287 -0.965 0.000 1.114 116 K CB -0.267 31.547 32.500 -1.143 0.000 0.869 116 K HN 0.693 nan 8.250 nan 0.000 0.481 117 G N 2.400 111.097 108.800 -0.171 0.000 2.234 117 G HA2 -0.333 3.620 3.960 -0.011 0.000 0.260 117 G HA3 -0.333 3.620 3.960 -0.011 0.000 0.260 117 G C 0.290 175.169 174.900 -0.035 0.000 0.987 117 G CA 0.653 45.712 45.100 -0.069 0.000 0.625 117 G HN 0.869 nan 8.290 nan 0.000 0.532 118 T N -1.665 112.869 114.554 -0.033 0.000 2.788 118 T HA 0.480 4.824 4.350 -0.011 0.000 0.280 118 T C 0.205 174.944 174.700 0.065 0.000 0.984 118 T CA 0.429 62.542 62.100 0.022 0.000 0.972 118 T CB 1.535 70.439 68.868 0.060 0.000 1.039 118 T HN 0.143 nan 8.240 nan 0.000 0.530 119 D N 0.924 121.364 120.400 0.067 0.000 2.545 119 D HA 0.094 4.728 4.640 -0.011 0.000 0.227 119 D C 1.535 177.909 176.300 0.123 0.000 1.150 119 D CA -0.292 53.747 54.000 0.065 0.000 1.046 119 D CB -0.566 40.245 40.800 0.018 0.000 1.098 119 D HN 0.513 nan 8.370 nan 0.000 0.502 120 V N 1.006 121.038 119.914 0.196 0.000 2.913 120 V HA -0.136 3.977 4.120 -0.011 0.000 0.260 120 V C 1.978 178.256 176.094 0.307 0.000 1.098 120 V CA 0.937 63.452 62.300 0.358 0.000 1.121 120 V CB -0.389 31.622 31.823 0.314 0.000 0.714 120 V HN 0.399 nan 8.190 nan 0.000 0.487 121 Q N 1.157 121.056 119.800 0.165 0.000 2.291 121 Q HA -0.100 4.233 4.340 -0.011 0.000 0.205 121 Q C 2.211 178.251 176.000 0.067 0.000 0.970 121 Q CA 1.753 57.629 55.803 0.122 0.000 0.876 121 Q CB -0.264 28.520 28.738 0.077 0.000 0.935 121 Q HN 0.731 nan 8.270 nan 0.000 0.455 122 A N 0.021 122.827 122.820 -0.023 0.000 1.948 122 A HA -0.208 4.105 4.320 -0.011 0.000 0.220 122 A C 1.704 179.157 177.584 -0.219 0.000 1.177 122 A CA 1.480 53.410 52.037 -0.179 0.000 0.636 122 A CB -1.324 17.469 19.000 -0.345 0.000 0.815 122 A HN 0.589 nan 8.150 nan 0.000 0.449 123 W N 0.148 121.485 121.300 0.062 0.000 2.364 123 W HA -0.072 4.580 4.660 -0.013 0.000 0.281 123 W C 1.841 178.391 176.519 0.051 0.000 1.219 123 W CA 1.166 58.553 57.345 0.070 0.000 1.220 123 W CB -0.231 29.280 29.460 0.085 0.000 1.127 123 W HN 0.541 nan 8.180 nan 0.000 0.556 124 I N -2.113 118.580 120.570 0.205 0.000 3.976 124 I HA 0.311 4.475 4.170 -0.011 0.000 0.337 124 I C 1.051 177.208 176.117 0.068 0.000 1.359 124 I CA -0.557 60.821 61.300 0.130 0.000 1.098 124 I CB -0.364 37.711 38.000 0.126 0.000 1.027 124 I HN -0.300 nan 8.210 nan 0.000 0.394 125 R N 2.292 122.814 120.500 0.036 0.000 2.538 125 R HA 0.211 4.545 4.340 -0.011 0.000 0.282 125 R C 1.335 177.640 176.300 0.010 0.000 1.009 125 R CA 1.512 57.617 56.100 0.008 0.000 1.063 125 R CB 0.197 30.479 30.300 -0.029 0.000 0.945 125 R HN 0.612 nan 8.270 nan 0.000 0.414 126 G N 2.817 111.623 108.800 0.010 0.000 2.212 126 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.266 126 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.266 126 G C 0.109 175.018 174.900 0.016 0.000 0.978 126 G CA 0.221 45.327 45.100 0.010 0.000 0.632 126 G HN 0.689 nan 8.290 nan 0.000 0.537 127 c N 0.951 119.565 118.600 0.023 0.000 2.585 127 c HA 0.550 5.113 4.570 -0.011 0.000 0.406 127 c C 1.242 175.343 174.090 0.019 0.000 1.312 127 c CA -0.568 55.775 56.329 0.023 0.000 1.924 127 c CB 0.435 42.963 42.510 0.030 0.000 2.578 127 c HN 0.641 nan 8.230 nan 0.000 0.580 128 R N 3.301 123.810 120.500 0.015 0.000 2.309 128 R HA 0.601 4.934 4.340 -0.011 0.000 0.331 128 R C -0.864 175.443 176.300 0.012 0.000 1.116 128 R CA 0.490 56.597 56.100 0.011 0.000 0.970 128 R CB -0.305 30.000 30.300 0.009 0.000 1.024 128 R HN 0.841 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502