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 1uig_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 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 2 V N 5.307 125.225 119.914 0.008 0.000 2.318 2 V HA 0.372 4.485 4.120 -0.012 0.000 0.271 2 V C -0.136 175.997 176.094 0.064 0.000 1.030 2 V CA -0.499 61.866 62.300 0.109 0.000 0.844 2 V CB -0.009 31.870 31.823 0.094 0.000 1.015 2 V HN 0.544 nan 8.190 nan 0.000 0.460 3 F N 2.622 122.599 119.950 0.045 0.000 2.444 3 F HA 0.541 5.069 4.527 0.003 0.000 0.331 3 F C 1.303 177.032 175.800 -0.118 0.000 1.167 3 F CA 0.634 58.597 58.000 -0.060 0.000 1.262 3 F CB 0.723 39.637 39.000 -0.144 0.000 1.196 3 F HN 0.520 nan 8.300 nan 0.000 0.583 4 G N 1.316 110.129 108.800 0.022 0.000 2.451 4 G HA2 0.286 4.239 3.960 -0.012 0.000 0.303 4 G HA3 0.286 4.239 3.960 -0.012 0.000 0.303 4 G C 0.641 175.385 174.900 -0.261 0.000 1.166 4 G CA -0.636 44.432 45.100 -0.054 0.000 0.884 4 G HN 0.743 nan 8.290 nan 0.000 0.514 5 R N 0.086 120.420 120.500 -0.276 0.000 2.097 5 R HA -0.165 4.168 4.340 -0.012 0.000 0.236 5 R C 2.334 178.527 176.300 -0.178 0.000 1.135 5 R CA 2.427 58.325 56.100 -0.336 0.000 0.934 5 R CB -0.687 29.645 30.300 0.054 0.000 0.846 5 R HN 0.545 nan 8.270 nan 0.000 0.431 6 c N 0.413 118.979 118.600 -0.056 0.000 2.435 6 c HA -0.015 4.548 4.570 -0.012 0.000 0.279 6 c C 2.519 176.600 174.090 -0.015 0.000 1.321 6 c CA 0.635 56.953 56.329 -0.018 0.000 1.752 6 c CB -0.802 41.712 42.510 0.006 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.686 120.884 120.200 -0.003 0.000 2.077 7 E HA -0.235 4.108 4.350 -0.012 0.000 0.193 7 E C 2.056 178.726 176.600 0.117 0.000 0.989 7 E CA 1.093 57.536 56.400 0.071 0.000 0.800 7 E CB -0.159 29.597 29.700 0.094 0.000 0.746 7 E HN 0.522 nan 8.360 nan 0.000 0.452 8 L N 0.864 122.098 121.223 0.019 0.000 2.027 8 L HA -0.073 4.260 4.340 -0.012 0.000 0.206 8 L C 2.323 179.086 176.870 -0.177 0.000 1.074 8 L CA 2.132 56.836 54.840 -0.227 0.000 0.745 8 L CB -0.739 41.018 42.059 -0.503 0.000 0.898 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.261 122.489 122.820 -0.116 0.000 1.892 9 A HA -0.251 4.062 4.320 -0.012 0.000 0.218 9 A C 2.456 180.023 177.584 -0.028 0.000 1.188 9 A CA 2.372 54.382 52.037 -0.046 0.000 0.631 9 A CB -1.350 17.652 19.000 0.003 0.000 0.822 9 A HN 0.607 nan 8.150 nan 0.000 0.447 10 A N -0.552 122.261 122.820 -0.011 0.000 1.930 10 A HA 0.206 4.519 4.320 -0.012 0.000 0.217 10 A C 2.500 180.089 177.584 0.008 0.000 1.175 10 A CA 2.048 54.086 52.037 0.003 0.000 0.627 10 A CB -0.956 18.053 19.000 0.016 0.000 0.815 10 A HN 1.105 nan 8.150 nan 0.000 0.443 11 A N -0.514 122.321 122.820 0.025 0.000 1.898 11 A HA -0.080 4.233 4.320 -0.012 0.000 0.216 11 A C 2.252 179.894 177.584 0.097 0.000 1.181 11 A CA 1.726 53.813 52.037 0.085 0.000 0.620 11 A CB -0.516 18.541 19.000 0.095 0.000 0.819 11 A HN 0.524 nan 8.150 nan 0.000 0.442 12 M N -0.864 118.701 119.600 -0.059 0.000 2.132 12 M HA -0.133 4.340 4.480 -0.012 0.000 0.263 12 M C 2.278 178.524 176.300 -0.091 0.000 1.065 12 M CA 1.958 57.182 55.300 -0.126 0.000 1.122 12 M CB -0.309 32.169 32.600 -0.203 0.000 1.365 12 M HN 0.470 nan 8.290 nan 0.000 0.411 13 K N 0.690 121.056 120.400 -0.056 0.000 2.026 13 K HA -0.208 4.105 4.320 -0.012 0.000 0.208 13 K C 2.147 178.713 176.600 -0.057 0.000 1.048 13 K CA 1.533 57.794 56.287 -0.043 0.000 0.929 13 K CB -0.148 32.342 32.500 -0.016 0.000 0.713 13 K HN 0.150 nan 8.250 nan 0.000 0.439 14 R N -0.267 120.193 120.500 -0.066 0.000 2.127 14 R HA -0.153 4.180 4.340 -0.012 0.000 0.238 14 R C 1.046 177.201 176.300 -0.243 0.000 1.134 14 R CA 1.815 57.828 56.100 -0.145 0.000 0.975 14 R CB -0.172 30.023 30.300 -0.175 0.000 0.865 14 R HN 0.398 nan 8.270 nan 0.000 0.447 15 H N -1.433 117.563 119.070 -0.122 0.000 2.536 15 H HA 0.208 4.755 4.556 -0.014 0.000 0.276 15 H C 0.778 175.992 175.328 -0.189 0.000 1.019 15 H CA 0.650 56.605 56.048 -0.155 0.000 1.159 15 H CB 0.737 30.384 29.762 -0.192 0.000 1.373 15 H HN 0.536 nan 8.280 nan 0.000 0.584 16 G N 0.504 109.254 108.800 -0.083 0.000 2.160 16 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.251 16 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.251 16 G C 0.941 175.763 174.900 -0.131 0.000 1.008 16 G CA 0.494 45.549 45.100 -0.076 0.000 0.724 16 G HN 0.463 nan 8.290 nan 0.000 0.514 17 L N -0.266 120.804 121.223 -0.254 0.000 2.270 17 L HA 0.124 4.457 4.340 -0.012 0.000 0.210 17 L C 1.468 178.230 176.870 -0.180 0.000 1.104 17 L CA 0.560 55.109 54.840 -0.485 0.000 0.804 17 L CB -0.117 41.386 42.059 -0.926 0.000 0.937 17 L HN 0.323 nan 8.230 nan 0.000 0.450 18 D N 1.096 121.478 120.400 -0.031 0.000 2.426 18 D HA -0.097 4.536 4.640 -0.012 0.000 0.261 18 D C 0.455 176.852 176.300 0.161 0.000 1.245 18 D CA 0.645 54.711 54.000 0.109 0.000 0.917 18 D CB 0.017 40.859 40.800 0.071 0.000 1.123 18 D HN 0.149 nan 8.370 nan 0.000 0.508 19 N N 1.489 120.342 118.700 0.256 0.000 2.828 19 N HA -0.304 4.428 4.740 -0.012 0.000 0.248 19 N C -0.890 174.761 175.510 0.234 0.000 1.044 19 N CA 0.435 53.617 53.050 0.220 0.000 0.851 19 N CB -1.621 36.937 38.487 0.118 0.000 1.136 19 N HN 0.509 nan 8.380 nan 0.000 0.572 20 Y N 1.994 122.419 120.300 0.208 0.000 2.569 20 Y HA 0.102 4.645 4.550 -0.011 0.000 0.332 20 Y C 0.827 176.917 175.900 0.315 0.000 1.120 20 Y CA 0.177 58.380 58.100 0.171 0.000 1.416 20 Y CB 0.381 38.864 38.460 0.038 0.000 1.210 20 Y HN 0.053 nan 8.280 nan 0.000 0.528 21 R N 3.792 124.152 120.500 -0.234 0.000 3.641 21 R HA -0.198 4.135 4.340 -0.012 0.000 0.286 21 R C 0.978 177.288 176.300 0.018 0.000 1.153 21 R CA 0.929 56.990 56.100 -0.065 0.000 0.775 21 R CB -2.373 28.001 30.300 0.124 0.000 1.215 21 R HN 1.476 nan 8.270 nan 0.000 0.474 22 G N -1.653 107.137 108.800 -0.017 0.000 2.159 22 G HA2 -0.382 3.571 3.960 -0.012 0.000 0.256 22 G HA3 -0.382 3.571 3.960 -0.012 0.000 0.256 22 G C -0.205 174.595 174.900 -0.167 0.000 0.977 22 G CA 0.539 45.566 45.100 -0.122 0.000 0.652 22 G HN 0.395 nan 8.290 nan 0.000 0.531 23 Y N 2.277 122.642 120.300 0.107 0.000 2.385 23 Y HA 0.527 5.070 4.550 -0.012 0.000 0.341 23 Y C 1.228 177.247 175.900 0.198 0.000 0.965 23 Y CA -0.274 57.863 58.100 0.062 0.000 1.180 23 Y CB 1.177 39.523 38.460 -0.190 0.000 1.139 23 Y HN 0.367 nan 8.280 nan 0.000 0.502 24 S N 2.331 118.181 115.700 0.250 0.000 2.576 24 S HA -0.033 4.430 4.470 -0.012 0.000 0.272 24 S C 1.156 175.956 174.600 0.333 0.000 1.352 24 S CA -0.721 57.626 58.200 0.245 0.000 1.021 24 S CB 0.747 64.050 63.200 0.171 0.000 0.887 24 S HN 0.756 nan 8.310 nan 0.000 0.542 25 L N 2.853 124.259 121.223 0.305 0.000 2.081 25 L HA 0.037 4.370 4.340 -0.012 0.000 0.212 25 L C 2.490 179.525 176.870 0.275 0.000 1.080 25 L CA 2.425 57.455 54.840 0.316 0.000 0.754 25 L CB -1.563 40.603 42.059 0.179 0.000 0.893 25 L HN 1.027 nan 8.230 nan 0.000 0.433 26 G N -0.953 107.990 108.800 0.239 0.000 2.442 26 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.219 26 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.219 26 G C 1.504 176.535 174.900 0.219 0.000 1.141 26 G CA 0.897 46.159 45.100 0.271 0.000 0.763 26 G HN 0.485 nan 8.290 nan 0.000 0.554 27 N N 0.247 119.045 118.700 0.162 0.000 2.084 27 N HA -0.121 4.612 4.740 -0.012 0.000 0.190 27 N C 2.020 177.415 175.510 -0.192 0.000 1.030 27 N CA 1.350 54.436 53.050 0.060 0.000 0.849 27 N CB -0.322 38.118 38.487 -0.078 0.000 1.012 27 N HN 0.595 nan 8.380 nan 0.000 0.423 28 W N 1.217 122.448 121.300 -0.114 0.000 2.381 28 W HA -0.040 4.613 4.660 -0.012 0.000 0.301 28 W C 2.362 178.739 176.519 -0.237 0.000 1.205 28 W CA 0.113 57.301 57.345 -0.261 0.000 1.285 28 W CB -0.711 28.606 29.460 -0.238 0.000 1.133 28 W HN -0.185 nan 8.180 nan 0.000 0.521 29 V N -0.570 119.376 119.914 0.052 0.000 2.453 29 V HA -0.303 3.810 4.120 -0.012 0.000 0.247 29 V C 2.153 178.055 176.094 -0.320 0.000 1.048 29 V CA 1.650 63.933 62.300 -0.028 0.000 1.049 29 V CB -1.081 30.787 31.823 0.075 0.000 0.672 29 V HN 0.423 nan 8.190 nan 0.000 0.457 30 c N 0.492 118.769 118.600 -0.538 0.000 2.432 30 c HA -0.085 4.478 4.570 -0.012 0.000 0.277 30 c C 3.100 176.879 174.090 -0.518 0.000 1.249 30 c CA 0.918 56.642 56.329 -1.008 0.000 1.725 30 c CB -1.150 41.037 42.510 -0.538 0.000 2.028 30 c HN 0.574 nan 8.230 nan 0.000 0.477 31 A N 0.389 123.072 122.820 -0.227 0.000 1.902 31 A HA 0.079 4.392 4.320 -0.012 0.000 0.217 31 A C 2.476 179.915 177.584 -0.241 0.000 1.181 31 A CA 2.306 54.243 52.037 -0.166 0.000 0.623 31 A CB -1.184 17.605 19.000 -0.352 0.000 0.818 31 A HN 0.851 nan 8.150 nan 0.000 0.443 32 A N -0.110 122.562 122.820 -0.248 0.000 1.902 32 A HA -0.153 4.159 4.320 -0.012 0.000 0.217 32 A C 2.061 179.432 177.584 -0.355 0.000 1.181 32 A CA 2.405 54.342 52.037 -0.167 0.000 0.623 32 A CB -0.437 18.566 19.000 0.005 0.000 0.818 32 A HN 0.473 nan 8.150 nan 0.000 0.443 33 K N -0.401 119.573 120.400 -0.709 0.000 2.020 33 K HA -0.141 4.172 4.320 -0.012 0.000 0.212 33 K C 1.286 177.327 176.600 -0.931 0.000 1.050 33 K CA 2.057 57.508 56.287 -1.394 0.000 0.929 33 K CB -0.698 30.720 32.500 -1.804 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.443 34 F N 1.002 120.725 119.950 -0.379 0.000 2.615 34 F HA 0.124 4.645 4.527 -0.010 0.000 0.297 34 F C 2.087 177.809 175.800 -0.129 0.000 1.124 34 F CA 0.523 58.397 58.000 -0.210 0.000 1.451 34 F CB -0.079 38.831 39.000 -0.149 0.000 1.103 34 F HN 0.095 nan 8.300 nan 0.000 0.569 35 E N -0.235 119.963 120.200 -0.005 0.000 2.086 35 E HA -0.047 4.295 4.350 -0.012 0.000 0.190 35 E C 2.017 178.621 176.600 0.006 0.000 0.975 35 E CA 1.597 58.022 56.400 0.042 0.000 0.813 35 E CB -0.229 29.504 29.700 0.056 0.000 0.768 35 E HN 0.393 nan 8.360 nan 0.000 0.457 36 S N -0.867 114.796 115.700 -0.062 0.000 2.728 36 S HA 0.112 4.575 4.470 -0.012 0.000 0.257 36 S C 0.516 175.064 174.600 -0.086 0.000 1.060 36 S CA 0.168 58.345 58.200 -0.038 0.000 1.126 36 S CB 0.391 63.596 63.200 0.008 0.000 1.099 36 S HN 0.061 nan 8.310 nan 0.000 0.617 37 N N 0.934 119.485 118.700 -0.249 0.000 2.776 37 N HA -0.203 4.530 4.740 -0.012 0.000 0.249 37 N C -0.470 174.896 175.510 -0.240 0.000 1.111 37 N CA 0.888 53.720 53.050 -0.363 0.000 0.711 37 N CB -2.376 36.022 38.487 -0.148 0.000 1.065 37 N HN 0.554 nan 8.380 nan 0.000 0.556 38 F N -3.422 116.501 119.950 -0.045 0.000 2.953 38 F HA -0.260 4.260 4.527 -0.012 0.000 0.292 38 F C 0.758 176.621 175.800 0.105 0.000 0.747 38 F CA 0.750 58.759 58.000 0.015 0.000 1.222 38 F CB -2.148 36.886 39.000 0.057 0.000 1.457 38 F HN 0.412 nan 8.300 nan 0.000 0.383 39 N N 0.797 119.619 118.700 0.204 0.000 2.437 39 N HA 0.329 5.062 4.740 -0.012 0.000 0.259 39 N C 1.127 176.728 175.510 0.151 0.000 0.983 39 N CA 0.511 53.663 53.050 0.169 0.000 0.937 39 N CB 1.227 39.773 38.487 0.100 0.000 1.122 39 N HN 0.187 nan 8.380 nan 0.000 0.499 40 T N 0.789 115.457 114.554 0.189 0.000 2.962 40 T HA -0.132 4.210 4.350 -0.012 0.000 0.270 40 T C 0.985 175.757 174.700 0.121 0.000 1.088 40 T CA 1.205 63.401 62.100 0.160 0.000 1.127 40 T CB -0.109 68.877 68.868 0.197 0.000 0.883 40 T HN 0.585 nan 8.240 nan 0.000 0.493 41 Q N 0.834 120.696 119.800 0.103 0.000 2.403 41 Q HA 0.453 4.785 4.340 -0.012 0.000 0.203 41 Q C 0.748 176.789 176.000 0.069 0.000 0.932 41 Q CA -0.212 55.644 55.803 0.087 0.000 0.945 41 Q CB 0.144 28.923 28.738 0.069 0.000 1.045 41 Q HN 0.701 nan 8.270 nan 0.000 0.511 42 A N 1.691 124.548 122.820 0.062 0.000 2.477 42 A HA 0.317 4.630 4.320 -0.012 0.000 0.246 42 A C 0.368 177.946 177.584 -0.010 0.000 1.078 42 A CA 0.174 52.228 52.037 0.028 0.000 0.770 42 A CB 0.202 19.218 19.000 0.028 0.000 1.011 42 A HN 0.218 nan 8.150 nan 0.000 0.494 43 T N 0.268 114.784 114.554 -0.063 0.000 2.903 43 T HA 0.709 5.051 4.350 -0.012 0.000 0.299 43 T C -0.991 173.621 174.700 -0.146 0.000 1.093 43 T CA -1.082 60.903 62.100 -0.192 0.000 1.002 43 T CB 1.628 70.341 68.868 -0.258 0.000 1.127 43 T HN 0.556 nan 8.240 nan 0.000 0.488 44 N N 1.063 119.652 118.700 -0.185 0.000 2.503 44 N HA 0.311 5.043 4.740 -0.012 0.000 0.287 44 N C -1.189 174.256 175.510 -0.109 0.000 1.096 44 N CA -0.642 52.346 53.050 -0.103 0.000 0.936 44 N CB 3.173 41.631 38.487 -0.048 0.000 1.570 44 N HN 0.570 nan 8.380 nan 0.000 0.504 45 R N 1.349 121.804 120.500 -0.076 0.000 2.459 45 R HA 0.352 4.685 4.340 -0.012 0.000 0.281 45 R C -0.225 176.061 176.300 -0.022 0.000 1.050 45 R CA -0.340 55.729 56.100 -0.052 0.000 1.055 45 R CB 0.760 31.039 30.300 -0.035 0.000 1.045 45 R HN 0.509 nan 8.270 nan 0.000 0.495 46 N N -0.183 118.512 118.700 -0.008 0.000 2.483 46 N HA 0.095 4.828 4.740 -0.012 0.000 0.285 46 N C 0.832 176.345 175.510 0.005 0.000 1.210 46 N CA -0.179 52.874 53.050 0.006 0.000 0.931 46 N CB 1.627 40.127 38.487 0.022 0.000 1.220 46 N HN 0.600 nan 8.380 nan 0.000 0.542 47 T N -2.079 112.480 114.554 0.008 0.000 2.759 47 T HA -0.209 4.134 4.350 -0.012 0.000 0.269 47 T C 1.000 175.702 174.700 0.003 0.000 1.042 47 T CA 1.440 63.544 62.100 0.006 0.000 1.140 47 T CB -0.368 68.505 68.868 0.009 0.000 0.864 47 T HN 0.635 nan 8.240 nan 0.000 0.455 48 D N 1.552 121.955 120.400 0.005 0.000 2.378 48 D HA 0.164 4.797 4.640 -0.012 0.000 0.227 48 D C 1.696 177.988 176.300 -0.014 0.000 1.012 48 D CA 0.790 54.788 54.000 -0.003 0.000 0.905 48 D CB -0.895 39.905 40.800 -0.000 0.000 0.895 48 D HN 0.674 nan 8.370 nan 0.000 0.532 49 G N -0.183 108.612 108.800 -0.008 0.000 2.217 49 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.246 49 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.246 49 G C 0.506 175.404 174.900 -0.004 0.000 0.990 49 G CA 0.468 45.562 45.100 -0.009 0.000 0.627 49 G HN 0.843 nan 8.290 nan 0.000 0.522 50 S N -0.316 115.382 115.700 -0.004 0.000 2.634 50 S HA 0.744 5.207 4.470 -0.012 0.000 0.261 50 S C 0.036 174.656 174.600 0.033 0.000 1.271 50 S CA 0.763 58.973 58.200 0.017 0.000 0.985 50 S CB 1.921 65.124 63.200 0.005 0.000 0.968 50 S HN 0.768 nan 8.310 nan 0.000 0.568 51 T N 0.993 115.593 114.554 0.075 0.000 2.909 51 T HA 0.489 4.832 4.350 -0.012 0.000 0.299 51 T C -1.692 172.978 174.700 -0.050 0.000 1.073 51 T CA -0.738 61.335 62.100 -0.045 0.000 0.999 51 T CB 1.482 70.256 68.868 -0.155 0.000 1.098 51 T HN 0.622 nan 8.240 nan 0.000 0.477 52 D N 1.324 121.616 120.400 -0.180 0.000 2.193 52 D HA 0.418 5.051 4.640 -0.012 0.000 0.244 52 D C -0.987 175.156 176.300 -0.261 0.000 1.064 52 D CA -0.066 53.903 54.000 -0.052 0.000 0.845 52 D CB 1.158 41.969 40.800 0.020 0.000 1.148 52 D HN 0.407 nan 8.370 nan 0.000 0.464 53 Y N 0.410 120.768 120.300 0.097 0.000 2.364 53 Y HA 0.493 5.035 4.550 -0.014 0.000 0.340 53 Y C 1.200 177.150 175.900 0.083 0.000 0.975 53 Y CA -0.307 57.842 58.100 0.082 0.000 1.089 53 Y CB 2.019 40.525 38.460 0.076 0.000 1.192 53 Y HN 0.648 nan 8.280 nan 0.000 0.454 54 G N 2.010 110.928 108.800 0.197 0.000 2.698 54 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.233 54 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.233 54 G C 0.667 175.628 174.900 0.102 0.000 1.352 54 G CA 0.079 45.264 45.100 0.143 0.000 0.879 54 G HN 0.791 nan 8.290 nan 0.000 0.567 55 I N -0.202 120.413 120.570 0.074 0.000 2.185 55 I HA -0.093 4.070 4.170 -0.012 0.000 0.246 55 I C 2.172 178.300 176.117 0.018 0.000 1.088 55 I CA 2.242 63.563 61.300 0.034 0.000 1.347 55 I CB -0.132 37.847 38.000 -0.035 0.000 1.041 55 I HN 0.410 nan 8.210 nan 0.000 0.415 56 L N 0.375 121.632 121.223 0.056 0.000 2.769 56 L HA 0.204 4.537 4.340 -0.012 0.000 0.240 56 L C 0.123 177.190 176.870 0.329 0.000 1.163 56 L CA -0.157 54.745 54.840 0.103 0.000 0.962 56 L CB -0.009 42.091 42.059 0.069 0.000 1.258 56 L HN 0.188 nan 8.230 nan 0.000 0.513 57 Q N 1.086 121.020 119.800 0.224 0.000 2.431 57 Q HA -0.194 4.139 4.340 -0.012 0.000 0.344 57 Q C -0.117 176.034 176.000 0.253 0.000 1.384 57 Q CA 0.973 56.905 55.803 0.216 0.000 0.984 57 Q CB -1.631 27.221 28.738 0.189 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.130 121.858 120.570 0.264 0.000 2.533 58 I HA 0.018 4.181 4.170 -0.012 0.000 0.284 58 I C 1.385 177.696 176.117 0.324 0.000 1.109 58 I CA 0.122 61.560 61.300 0.230 0.000 1.412 58 I CB 0.413 38.524 38.000 0.185 0.000 1.396 58 I HN 0.183 nan 8.210 nan 0.000 0.543 59 N N 3.953 122.868 118.700 0.359 0.000 2.513 59 N HA -0.023 4.710 4.740 -0.012 0.000 0.268 59 N C 1.072 176.810 175.510 0.379 0.000 1.180 59 N CA -0.019 53.255 53.050 0.373 0.000 0.948 59 N CB 1.103 39.807 38.487 0.362 0.000 1.083 59 N HN 0.724 nan 8.380 nan 0.000 0.455 60 S N 3.450 119.319 115.700 0.282 0.000 2.489 60 S HA -0.089 4.374 4.470 -0.012 0.000 0.228 60 S C 1.778 176.367 174.600 -0.018 0.000 0.995 60 S CA 0.269 58.570 58.200 0.169 0.000 0.934 60 S CB -0.016 63.322 63.200 0.230 0.000 0.771 60 S HN 0.715 nan 8.310 nan 0.000 0.522 61 R N -0.246 120.188 120.500 -0.110 0.000 2.120 61 R HA -0.044 4.289 4.340 -0.012 0.000 0.234 61 R C 1.188 177.006 176.300 -0.803 0.000 1.123 61 R CA 1.771 57.588 56.100 -0.472 0.000 0.975 61 R CB -0.138 29.811 30.300 -0.585 0.000 0.866 61 R HN 0.629 nan 8.270 nan 0.000 0.446 62 W N -2.514 118.611 121.300 -0.292 0.000 2.968 62 W HA 0.242 4.895 4.660 -0.013 0.000 0.253 62 W C 1.237 177.288 176.519 -0.781 0.000 1.150 62 W CA -0.766 56.175 57.345 -0.672 0.000 1.463 62 W CB -0.209 28.553 29.460 -1.164 0.000 0.906 62 W HN 0.000 nan 8.180 nan 0.000 0.650 63 W N 0.211 121.629 121.300 0.197 0.000 2.683 63 W HA 0.248 4.901 4.660 -0.012 0.000 0.267 63 W C 0.879 177.427 176.519 0.048 0.000 1.243 63 W CA 0.203 57.617 57.345 0.114 0.000 1.380 63 W CB -0.299 29.221 29.460 0.101 0.000 1.063 63 W HN -0.291 nan 8.180 nan 0.000 0.599 64 c N -0.828 117.879 118.600 0.178 0.000 3.236 64 c HA 0.686 5.249 4.570 -0.012 0.000 0.312 64 c C -0.685 173.390 174.090 -0.024 0.000 1.374 64 c CA -1.400 54.964 56.329 0.058 0.000 1.455 64 c CB 0.998 43.516 42.510 0.013 0.000 1.834 64 c HN 0.185 nan 8.230 nan 0.000 0.460 65 N N 0.578 119.240 118.700 -0.064 0.000 2.408 65 N HA 0.513 5.246 4.740 -0.012 0.000 0.280 65 N C -0.005 175.435 175.510 -0.117 0.000 1.002 65 N CA -0.132 52.872 53.050 -0.076 0.000 0.907 65 N CB 1.113 39.565 38.487 -0.057 0.000 1.161 65 N HN 0.845 nan 8.380 nan 0.000 0.488 66 D N 2.287 122.630 120.400 -0.094 0.000 2.469 66 D HA 0.191 4.824 4.640 -0.012 0.000 0.215 66 D C 1.066 177.350 176.300 -0.027 0.000 1.154 66 D CA 0.108 54.054 54.000 -0.089 0.000 0.832 66 D CB -0.327 40.451 40.800 -0.037 0.000 1.008 66 D HN 0.725 nan 8.370 nan 0.000 0.506 67 G N 2.126 110.907 108.800 -0.033 0.000 2.175 67 G HA2 -0.389 3.564 3.960 -0.012 0.000 0.265 67 G HA3 -0.389 3.564 3.960 -0.012 0.000 0.265 67 G C 0.816 175.708 174.900 -0.012 0.000 0.979 67 G CA 0.617 45.704 45.100 -0.023 0.000 0.663 67 G HN 0.672 nan 8.290 nan 0.000 0.533 68 R N -1.232 119.266 120.500 -0.003 0.000 2.615 68 R HA 0.405 4.737 4.340 -0.012 0.000 0.448 68 R C -0.456 175.839 176.300 -0.008 0.000 1.009 68 R CA 0.162 56.263 56.100 0.001 0.000 1.111 68 R CB 0.014 30.326 30.300 0.020 0.000 1.461 68 R HN 0.150 nan 8.270 nan 0.000 0.587 69 T N 2.702 117.239 114.554 -0.028 0.000 2.977 69 T HA 0.345 4.688 4.350 -0.012 0.000 0.346 69 T C -2.653 171.994 174.700 -0.088 0.000 1.140 69 T CA -1.506 60.561 62.100 -0.054 0.000 1.040 69 T CB 1.753 70.586 68.868 -0.059 0.000 1.046 69 T HN 0.004 nan 8.240 nan 0.000 0.494 70 P HA 0.274 nan 4.420 nan 0.000 0.262 70 P C 1.124 178.344 177.300 -0.133 0.000 1.199 70 P CA 0.962 64.009 63.100 -0.089 0.000 0.763 70 P CB 0.293 31.952 31.700 -0.069 0.000 0.790 71 G N 2.073 110.789 108.800 -0.141 0.000 2.176 71 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.253 71 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.253 71 G C 0.551 175.283 174.900 -0.280 0.000 0.979 71 G CA 0.137 45.123 45.100 -0.191 0.000 0.641 71 G HN 0.776 nan 8.290 nan 0.000 0.530 72 S N -0.269 115.277 115.700 -0.257 0.000 2.558 72 S HA 0.304 4.767 4.470 -0.012 0.000 0.287 72 S C 1.670 176.115 174.600 -0.258 0.000 1.321 72 S CA 0.750 58.769 58.200 -0.303 0.000 1.048 72 S CB 0.520 63.608 63.200 -0.188 0.000 0.844 72 S HN 0.438 nan 8.310 nan 0.000 0.512 73 R N 2.083 122.410 120.500 -0.287 0.000 2.282 73 R HA 0.092 4.424 4.340 -0.012 0.000 0.195 73 R C 0.382 176.622 176.300 -0.101 0.000 0.909 73 R CA 0.244 56.245 56.100 -0.165 0.000 1.039 73 R CB -0.374 29.866 30.300 -0.100 0.000 1.015 73 R HN 0.843 nan 8.270 nan 0.000 0.513 74 N N 1.609 120.251 118.700 -0.097 0.000 2.705 74 N HA -0.183 4.550 4.740 -0.012 0.000 0.255 74 N C 0.425 175.943 175.510 0.015 0.000 1.008 74 N CA 0.206 53.240 53.050 -0.027 0.000 0.742 74 N CB -1.159 37.313 38.487 -0.025 0.000 0.906 74 N HN 0.279 nan 8.380 nan 0.000 0.541 75 L N -1.538 119.687 121.223 0.003 0.000 2.265 75 L HA -0.171 4.162 4.340 -0.012 0.000 0.215 75 L C 2.001 178.990 176.870 0.199 0.000 1.117 75 L CA 1.211 56.092 54.840 0.068 0.000 0.782 75 L CB -0.261 41.765 42.059 -0.055 0.000 0.914 75 L HN 0.470 nan 8.230 nan 0.000 0.441 76 c N -0.279 118.473 118.600 0.254 0.000 2.697 76 c HA 0.119 4.682 4.570 -0.012 0.000 0.267 76 c C 0.937 175.091 174.090 0.107 0.000 1.278 76 c CA -0.496 55.956 56.329 0.205 0.000 1.708 76 c CB -1.731 40.916 42.510 0.227 0.000 1.860 76 c HN 0.639 nan 8.230 nan 0.000 0.589 77 N N 1.247 119.995 118.700 0.079 0.000 2.696 77 N HA -0.176 4.557 4.740 -0.012 0.000 0.256 77 N C -0.713 174.813 175.510 0.026 0.000 1.031 77 N CA 0.820 53.894 53.050 0.040 0.000 0.730 77 N CB -1.208 37.300 38.487 0.035 0.000 0.894 77 N HN 0.775 nan 8.380 nan 0.000 0.544 78 I N -4.751 115.831 120.570 0.019 0.000 2.918 78 I HA 0.637 4.800 4.170 -0.012 0.000 0.301 78 I C -2.824 173.274 176.117 -0.031 0.000 1.312 78 I CA -2.482 58.816 61.300 -0.002 0.000 1.007 78 I CB 2.611 40.613 38.000 0.004 0.000 1.281 78 I HN -0.283 nan 8.210 nan 0.000 0.440 79 P HA 0.173 nan 4.420 nan 0.000 0.279 79 P C 0.523 177.730 177.300 -0.154 0.000 1.239 79 P CA -0.201 62.844 63.100 -0.092 0.000 0.789 79 P CB 1.484 33.142 31.700 -0.070 0.000 0.933 80 c N 1.773 120.197 118.600 -0.294 0.000 2.403 80 c HA -0.139 4.424 4.570 -0.012 0.000 0.282 80 c C 2.932 176.768 174.090 -0.423 0.000 1.297 80 c CA 1.826 57.820 56.329 -0.559 0.000 1.785 80 c CB -1.959 39.729 42.510 -1.369 0.000 1.963 80 c HN 0.707 nan 8.230 nan 0.000 0.507 81 S N 1.864 117.412 115.700 -0.252 0.000 2.419 81 S HA -0.107 4.356 4.470 -0.012 0.000 0.233 81 S C 1.909 176.493 174.600 -0.027 0.000 1.016 81 S CA 1.286 59.439 58.200 -0.078 0.000 0.974 81 S CB -0.493 62.685 63.200 -0.037 0.000 0.786 81 S HN 0.669 nan 8.310 nan 0.000 0.492 82 A N 1.942 124.735 122.820 -0.046 0.000 2.019 82 A HA 0.195 4.508 4.320 -0.012 0.000 0.219 82 A C 2.143 179.729 177.584 0.003 0.000 1.164 82 A CA 1.091 53.118 52.037 -0.017 0.000 0.644 82 A CB -0.751 18.236 19.000 -0.022 0.000 0.805 82 A HN 0.583 nan 8.150 nan 0.000 0.449 83 L N -0.774 120.454 121.223 0.008 0.000 2.552 83 L HA 0.035 4.368 4.340 -0.012 0.000 0.227 83 L C 1.368 178.293 176.870 0.090 0.000 1.146 83 L CA 0.284 55.155 54.840 0.051 0.000 0.858 83 L CB -0.276 41.837 42.059 0.090 0.000 0.969 83 L HN 0.351 nan 8.230 nan 0.000 0.451 84 L N -1.638 119.641 121.223 0.094 0.000 2.640 84 L HA 0.152 4.484 4.340 -0.012 0.000 0.230 84 L C 1.275 178.197 176.870 0.085 0.000 1.123 84 L CA -0.194 54.714 54.840 0.112 0.000 0.900 84 L CB 0.226 42.367 42.059 0.137 0.000 1.146 84 L HN 0.056 nan 8.230 nan 0.000 0.484 85 S N 0.031 115.769 115.700 0.064 0.000 2.579 85 S HA 0.002 4.464 4.470 -0.012 0.000 0.275 85 S C 1.542 176.192 174.600 0.084 0.000 1.345 85 S CA 0.173 58.406 58.200 0.056 0.000 1.031 85 S CB 1.062 64.283 63.200 0.036 0.000 0.892 85 S HN 0.408 nan 8.310 nan 0.000 0.529 86 S N 1.745 117.489 115.700 0.073 0.000 2.453 86 S HA -0.038 4.425 4.470 -0.012 0.000 0.231 86 S C 0.479 175.170 174.600 0.151 0.000 1.005 86 S CA 0.362 58.619 58.200 0.094 0.000 0.949 86 S CB -0.265 62.943 63.200 0.012 0.000 0.774 86 S HN 0.785 nan 8.310 nan 0.000 0.510 87 D N 2.036 122.492 120.400 0.095 0.000 2.316 87 D HA 0.169 4.802 4.640 -0.012 0.000 0.245 87 D C 1.019 177.331 176.300 0.021 0.000 1.171 87 D CA -0.597 53.452 54.000 0.081 0.000 0.856 87 D CB 0.896 41.725 40.800 0.048 0.000 1.090 87 D HN 0.452 nan 8.370 nan 0.000 0.476 88 I N 1.061 121.603 120.570 -0.048 0.000 3.564 88 I HA -0.018 4.144 4.170 -0.012 0.000 0.294 88 I C 1.193 177.102 176.117 -0.347 0.000 1.289 88 I CA -0.177 61.002 61.300 -0.202 0.000 1.325 88 I CB -0.162 37.642 38.000 -0.327 0.000 1.039 88 I HN 0.091 nan 8.210 nan 0.000 0.474 89 T N 1.925 116.276 114.554 -0.339 0.000 2.665 89 T HA -0.236 4.107 4.350 -0.012 0.000 0.268 89 T C 2.137 176.726 174.700 -0.186 0.000 1.035 89 T CA 2.161 64.074 62.100 -0.312 0.000 1.151 89 T CB -0.286 68.540 68.868 -0.068 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.438 90 A N 1.035 123.789 122.820 -0.111 0.000 1.898 90 A HA -0.066 4.247 4.320 -0.012 0.000 0.216 90 A C 2.648 180.182 177.584 -0.083 0.000 1.181 90 A CA 1.899 53.893 52.037 -0.072 0.000 0.620 90 A CB -0.890 18.090 19.000 -0.034 0.000 0.819 90 A HN 0.428 nan 8.150 nan 0.000 0.442 91 S N -0.486 115.156 115.700 -0.097 0.000 2.368 91 S HA -0.135 4.328 4.470 -0.012 0.000 0.225 91 S C 1.912 176.424 174.600 -0.147 0.000 1.030 91 S CA 1.487 59.637 58.200 -0.083 0.000 0.999 91 S CB -0.413 62.739 63.200 -0.080 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.455 122.222 119.914 -0.246 0.000 2.307 92 V HA -0.205 3.907 4.120 -0.012 0.000 0.245 92 V C 1.856 177.774 176.094 -0.292 0.000 1.045 92 V CA 1.761 63.859 62.300 -0.335 0.000 1.024 92 V CB -0.936 30.632 31.823 -0.425 0.000 0.651 92 V HN 0.510 nan 8.190 nan 0.000 0.449 93 N N -0.881 117.696 118.700 -0.205 0.000 2.120 93 N HA -0.219 4.514 4.740 -0.012 0.000 0.188 93 N C 1.917 177.352 175.510 -0.125 0.000 1.024 93 N CA 1.533 54.489 53.050 -0.157 0.000 0.852 93 N CB -0.297 38.139 38.487 -0.086 0.000 1.003 93 N HN 0.504 nan 8.380 nan 0.000 0.424 94 c N 0.889 119.434 118.600 -0.092 0.000 2.446 94 c HA 0.097 4.660 4.570 -0.012 0.000 0.277 94 c C 2.897 176.903 174.090 -0.140 0.000 1.275 94 c CA 0.866 57.156 56.329 -0.065 0.000 1.727 94 c CB -1.153 41.350 42.510 -0.011 0.000 2.010 94 c HN 0.477 nan 8.230 nan 0.000 0.486 95 A N 0.281 123.041 122.820 -0.100 0.000 1.940 95 A HA -0.206 4.107 4.320 -0.012 0.000 0.219 95 A C 2.193 179.771 177.584 -0.010 0.000 1.176 95 A CA 1.885 53.952 52.037 0.049 0.000 0.631 95 A CB -0.589 18.427 19.000 0.027 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.196 120.067 120.400 -0.228 0.000 2.097 96 K HA -0.142 4.171 4.320 -0.012 0.000 0.206 96 K C 2.042 178.647 176.600 0.009 0.000 1.049 96 K CA 1.628 57.739 56.287 -0.293 0.000 0.933 96 K CB -0.149 31.998 32.500 -0.590 0.000 0.717 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 K N 0.641 121.017 120.400 -0.040 0.000 2.057 97 K HA -0.056 4.257 4.320 -0.012 0.000 0.206 97 K C 2.152 178.702 176.600 -0.083 0.000 1.050 97 K CA 1.114 57.413 56.287 0.020 0.000 0.935 97 K CB -0.136 32.411 32.500 0.078 0.000 0.715 97 K HN 0.104 nan 8.250 nan 0.000 0.439 98 I N 0.758 121.081 120.570 -0.412 0.000 2.127 98 I HA -0.262 3.900 4.170 -0.012 0.000 0.241 98 I C 2.408 178.389 176.117 -0.227 0.000 1.075 98 I CA 1.041 61.911 61.300 -0.717 0.000 1.334 98 I CB -0.358 36.975 38.000 -1.110 0.000 1.040 98 I HN -0.020 nan 8.210 nan 0.000 0.405 99 V N 0.085 120.027 119.914 0.047 0.000 2.759 99 V HA -0.195 3.918 4.120 -0.012 0.000 0.256 99 V C 2.125 178.321 176.094 0.170 0.000 1.080 99 V CA 2.066 64.474 62.300 0.179 0.000 1.101 99 V CB -0.101 31.977 31.823 0.425 0.000 0.698 99 V HN 0.377 nan 8.190 nan 0.000 0.477 100 S N -0.656 115.150 115.700 0.176 0.000 2.593 100 S HA -0.027 4.436 4.470 -0.012 0.000 0.217 100 S C 1.322 175.983 174.600 0.101 0.000 0.966 100 S CA 0.642 58.933 58.200 0.151 0.000 0.914 100 S CB -0.130 63.179 63.200 0.182 0.000 0.776 100 S HN 0.733 nan 8.310 nan 0.000 0.523 101 D N 1.010 121.459 120.400 0.082 0.000 2.392 101 D HA 0.079 4.712 4.640 -0.012 0.000 0.228 101 D C 1.485 177.813 176.300 0.045 0.000 1.003 101 D CA 1.083 55.134 54.000 0.086 0.000 0.917 101 D CB -0.204 40.673 40.800 0.129 0.000 0.890 101 D HN 0.449 nan 8.370 nan 0.000 0.532 102 G N -0.150 108.676 108.800 0.044 0.000 2.307 102 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.210 102 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.210 102 G C 0.941 175.861 174.900 0.033 0.000 1.005 102 G CA 0.127 45.246 45.100 0.033 0.000 0.634 102 G HN 0.348 nan 8.290 nan 0.000 0.496 103 N N 1.220 119.933 118.700 0.021 0.000 2.203 103 N HA 0.465 5.198 4.740 -0.012 0.000 0.207 103 N C 1.450 176.986 175.510 0.044 0.000 1.130 103 N CA 1.366 54.433 53.050 0.029 0.000 0.861 103 N CB 0.817 39.304 38.487 0.002 0.000 1.005 103 N HN 1.305 nan 8.380 nan 0.000 0.507 104 G N 1.612 110.442 108.800 0.049 0.000 2.594 104 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.297 104 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.297 104 G C 0.815 175.604 174.900 -0.185 0.000 1.273 104 G CA 0.380 45.500 45.100 0.033 0.000 0.974 104 G HN 0.219 nan 8.290 nan 0.000 0.552 105 M N 1.562 120.795 119.600 -0.611 0.000 2.686 105 M HA 0.016 4.489 4.480 -0.012 0.000 0.246 105 M C 1.989 178.205 176.300 -0.139 0.000 1.096 105 M CA 0.568 55.361 55.300 -0.845 0.000 1.076 105 M CB -0.387 30.729 32.600 -2.474 0.000 1.504 105 M HN 0.467 nan 8.290 nan 0.000 0.524 106 N N 1.013 119.783 118.700 0.116 0.000 2.520 106 N HA -0.064 4.669 4.740 -0.012 0.000 0.185 106 N C 1.612 177.209 175.510 0.144 0.000 1.068 106 N CA 0.996 54.232 53.050 0.310 0.000 0.911 106 N CB -0.049 38.579 38.487 0.236 0.000 0.961 106 N HN 0.346 nan 8.380 nan 0.000 0.446 107 A N 0.186 122.991 122.820 -0.025 0.000 2.070 107 A HA -0.107 4.205 4.320 -0.012 0.000 0.220 107 A C 0.639 178.048 177.584 -0.290 0.000 1.159 107 A CA 0.572 52.453 52.037 -0.260 0.000 0.656 107 A CB -0.200 18.438 19.000 -0.604 0.000 0.800 107 A HN 0.284 nan 8.150 nan 0.000 0.453 108 W N -0.260 121.046 121.300 0.011 0.000 2.283 108 W HA 0.360 5.013 4.660 -0.012 0.000 0.317 108 W C 1.048 177.642 176.519 0.125 0.000 1.042 108 W CA -0.848 56.528 57.345 0.053 0.000 1.348 108 W CB 1.193 30.663 29.460 0.018 0.000 1.216 108 W HN 0.024 nan 8.180 nan 0.000 0.404 109 V N 4.816 124.874 119.914 0.240 0.000 2.392 109 V HA -0.321 3.792 4.120 -0.012 0.000 0.249 109 V C 2.004 178.184 176.094 0.145 0.000 1.059 109 V CA 3.046 65.443 62.300 0.160 0.000 1.051 109 V CB -0.315 31.566 31.823 0.096 0.000 0.658 109 V HN 0.608 nan 8.190 nan 0.000 0.455 110 A N -1.437 121.492 122.820 0.181 0.000 1.969 110 A HA -0.226 4.086 4.320 -0.012 0.000 0.218 110 A C 1.907 179.557 177.584 0.112 0.000 1.169 110 A CA 1.646 53.753 52.037 0.116 0.000 0.635 110 A CB -0.942 18.153 19.000 0.159 0.000 0.810 110 A HN 0.859 nan 8.150 nan 0.000 0.445 111 W N 0.654 121.988 121.300 0.057 0.000 2.379 111 W HA -0.136 4.516 4.660 -0.013 0.000 0.307 111 W C 2.375 178.898 176.519 0.006 0.000 1.200 111 W CA 1.901 59.245 57.345 -0.002 0.000 1.297 111 W CB -0.234 29.188 29.460 -0.064 0.000 1.140 111 W HN 0.257 nan 8.180 nan 0.000 0.507 112 R N 0.143 120.649 120.500 0.011 0.000 2.083 112 R HA -0.185 4.147 4.340 -0.012 0.000 0.237 112 R C 1.697 177.839 176.300 -0.264 0.000 1.137 112 R CA 1.893 57.879 56.100 -0.190 0.000 0.951 112 R CB -0.600 29.752 30.300 0.087 0.000 0.851 112 R HN 0.195 nan 8.270 nan 0.000 0.434 113 N N -0.046 118.558 118.700 -0.160 0.000 2.424 113 N HA -0.027 4.705 4.740 -0.012 0.000 0.178 113 N C 0.878 176.252 175.510 -0.226 0.000 1.060 113 N CA 0.823 53.774 53.050 -0.164 0.000 0.901 113 N CB 0.304 38.727 38.487 -0.108 0.000 0.979 113 N HN 0.296 nan 8.380 nan 0.000 0.451 114 R N -1.675 118.659 120.500 -0.277 0.000 2.517 114 R HA 0.334 4.667 4.340 -0.012 0.000 0.265 114 R C 0.849 177.014 176.300 -0.224 0.000 0.921 114 R CA 0.013 55.911 56.100 -0.337 0.000 1.054 114 R CB 0.477 30.392 30.300 -0.643 0.000 1.340 114 R HN 0.103 nan 8.270 nan 0.000 0.551 115 c N 0.512 118.925 118.600 -0.312 0.000 2.553 115 c HA 0.190 4.753 4.570 -0.012 0.000 0.447 115 c C 0.977 174.795 174.090 -0.453 0.000 1.351 115 c CA -0.449 55.723 56.329 -0.262 0.000 2.354 115 c CB 0.129 42.489 42.510 -0.250 0.000 2.905 115 c HN 0.264 nan 8.230 nan 0.000 0.554 116 K N 1.400 121.213 120.400 -0.980 0.000 2.473 116 K HA 0.260 4.573 4.320 -0.012 0.000 0.277 116 K C 1.124 177.518 176.600 -0.342 0.000 1.052 116 K CA 1.294 57.052 56.287 -0.882 0.000 1.114 116 K CB -0.287 31.553 32.500 -1.100 0.000 0.869 116 K HN 0.693 nan 8.250 nan 0.000 0.481 117 G N 2.592 111.298 108.800 -0.157 0.000 2.148 117 G HA2 -0.298 3.654 3.960 -0.012 0.000 0.254 117 G HA3 -0.298 3.654 3.960 -0.012 0.000 0.254 117 G C 0.151 175.030 174.900 -0.035 0.000 0.981 117 G CA 0.731 45.791 45.100 -0.066 0.000 0.670 117 G HN 0.844 nan 8.290 nan 0.000 0.528 118 T N -2.764 111.780 114.554 -0.018 0.000 2.923 118 T HA 0.554 4.897 4.350 -0.012 0.000 0.281 118 T C -0.045 174.698 174.700 0.072 0.000 0.995 118 T CA 0.156 62.273 62.100 0.028 0.000 0.985 118 T CB 2.058 70.960 68.868 0.058 0.000 1.114 118 T HN 0.091 nan 8.240 nan 0.000 0.548 119 D N 1.019 121.460 120.400 0.068 0.000 2.545 119 D HA 0.177 4.810 4.640 -0.012 0.000 0.227 119 D C 1.628 178.003 176.300 0.125 0.000 1.150 119 D CA -0.211 53.831 54.000 0.069 0.000 1.046 119 D CB -0.332 40.481 40.800 0.023 0.000 1.098 119 D HN 0.528 nan 8.370 nan 0.000 0.502 120 V N 0.968 121.005 119.914 0.205 0.000 2.867 120 V HA -0.270 3.843 4.120 -0.012 0.000 0.260 120 V C 1.785 178.061 176.094 0.303 0.000 1.099 120 V CA 1.236 63.752 62.300 0.360 0.000 1.122 120 V CB -0.840 31.186 31.823 0.338 0.000 0.708 120 V HN 0.311 nan 8.190 nan 0.000 0.490 121 Q N 1.784 121.685 119.800 0.169 0.000 2.181 121 Q HA -0.009 4.324 4.340 -0.012 0.000 0.205 121 Q C 2.422 178.470 176.000 0.079 0.000 0.980 121 Q CA 2.099 57.976 55.803 0.123 0.000 0.862 121 Q CB -0.839 27.945 28.738 0.076 0.000 0.905 121 Q HN 0.751 nan 8.270 nan 0.000 0.429 122 A N -0.291 122.527 122.820 -0.004 0.000 2.024 122 A HA -0.186 4.126 4.320 -0.012 0.000 0.220 122 A C 1.468 178.939 177.584 -0.189 0.000 1.164 122 A CA 1.161 53.112 52.037 -0.143 0.000 0.643 122 A CB -0.982 17.855 19.000 -0.272 0.000 0.806 122 A HN 0.594 nan 8.150 nan 0.000 0.451 123 W N -0.079 121.263 121.300 0.070 0.000 2.465 123 W HA 0.036 4.687 4.660 -0.014 0.000 0.268 123 W C 1.690 178.243 176.519 0.057 0.000 1.242 123 W CA 0.952 58.342 57.345 0.075 0.000 1.248 123 W CB -0.118 29.398 29.460 0.094 0.000 1.118 123 W HN 0.537 nan 8.180 nan 0.000 0.587 124 I N -2.381 118.319 120.570 0.218 0.000 4.082 124 I HA 0.331 4.494 4.170 -0.012 0.000 0.337 124 I C 1.035 177.199 176.117 0.078 0.000 1.352 124 I CA -0.564 60.821 61.300 0.143 0.000 1.097 124 I CB -0.298 37.782 38.000 0.133 0.000 1.048 124 I HN -0.335 nan 8.210 nan 0.000 0.393 125 R N 2.063 122.592 120.500 0.049 0.000 2.570 125 R HA 0.348 4.681 4.340 -0.012 0.000 0.277 125 R C 1.297 177.605 176.300 0.014 0.000 1.039 125 R CA 1.500 57.610 56.100 0.017 0.000 1.065 125 R CB 0.307 30.598 30.300 -0.016 0.000 0.964 125 R HN 0.556 nan 8.270 nan 0.000 0.428 126 G N 2.463 111.271 108.800 0.013 0.000 2.199 126 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.254 126 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.254 126 G C -0.019 174.891 174.900 0.016 0.000 0.982 126 G CA 0.115 45.221 45.100 0.010 0.000 0.632 126 G HN 0.687 nan 8.290 nan 0.000 0.529 127 c N 0.497 119.111 118.600 0.023 0.000 2.466 127 c HA 0.694 5.257 4.570 -0.012 0.000 0.379 127 c C 1.070 175.172 174.090 0.019 0.000 1.251 127 c CA -0.731 55.611 56.329 0.023 0.000 2.263 127 c CB 1.044 43.572 42.510 0.030 0.000 2.511 127 c HN 0.569 nan 8.230 nan 0.000 0.573 128 R N 2.279 122.788 120.500 0.014 0.000 2.235 128 R HA 0.582 4.914 4.340 -0.012 0.000 0.338 128 R C -0.832 175.475 176.300 0.012 0.000 1.087 128 R CA -0.004 56.103 56.100 0.011 0.000 0.948 128 R CB -0.124 30.181 30.300 0.008 0.000 1.099 128 R HN 0.719 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502