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 2epe_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 0.000 176.616 176.600 0.027 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 5.505 125.423 119.914 0.005 0.000 2.368 2 V HA 0.356 4.476 4.120 -0.001 0.000 0.266 2 V C -0.057 176.062 176.094 0.042 0.000 1.045 2 V CA -0.345 62.013 62.300 0.097 0.000 0.899 2 V CB -0.046 31.832 31.823 0.092 0.000 1.006 2 V HN 0.529 nan 8.190 nan 0.000 0.470 3 F N 2.701 122.671 119.950 0.033 0.000 2.406 3 F HA 0.586 5.112 4.527 -0.000 0.000 0.327 3 F C 1.247 176.985 175.800 -0.103 0.000 1.153 3 F CA 0.483 58.439 58.000 -0.073 0.000 1.218 3 F CB 0.883 39.772 39.000 -0.185 0.000 1.215 3 F HN 0.542 nan 8.300 nan 0.000 0.570 4 G N 1.360 110.193 108.800 0.055 0.000 2.477 4 G HA2 0.267 4.227 3.960 -0.001 0.000 0.304 4 G HA3 0.267 4.227 3.960 -0.001 0.000 0.304 4 G C 0.647 175.430 174.900 -0.195 0.000 1.175 4 G CA -0.612 44.483 45.100 -0.008 0.000 0.907 4 G HN 0.749 nan 8.290 nan 0.000 0.509 5 R N -0.305 120.091 120.500 -0.174 0.000 2.082 5 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 5 R C 2.358 178.565 176.300 -0.155 0.000 1.136 5 R CA 2.270 58.222 56.100 -0.247 0.000 0.935 5 R CB -0.697 29.670 30.300 0.111 0.000 0.842 5 R HN 0.536 nan 8.270 nan 0.000 0.430 6 c N 0.590 119.165 118.600 -0.041 0.000 2.435 6 c HA -0.010 4.560 4.570 -0.001 0.000 0.279 6 c C 2.521 176.604 174.090 -0.010 0.000 1.321 6 c CA 0.624 56.946 56.329 -0.013 0.000 1.752 6 c CB -0.793 41.724 42.510 0.012 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.707 120.914 120.200 0.012 0.000 2.110 7 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 7 E C 2.044 178.715 176.600 0.118 0.000 0.988 7 E CA 1.023 57.481 56.400 0.097 0.000 0.804 7 E CB -0.124 29.659 29.700 0.138 0.000 0.745 7 E HN 0.539 nan 8.360 nan 0.000 0.458 8 L N 0.706 121.906 121.223 -0.037 0.000 2.072 8 L HA 0.020 4.360 4.340 -0.001 0.000 0.205 8 L C 2.271 178.996 176.870 -0.241 0.000 1.079 8 L CA 1.987 56.612 54.840 -0.358 0.000 0.752 8 L CB -0.686 40.982 42.059 -0.652 0.000 0.906 8 L HN 0.140 nan 8.230 nan 0.000 0.436 9 A N -0.072 122.658 122.820 -0.149 0.000 1.873 9 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 9 A C 2.470 180.026 177.584 -0.047 0.000 1.193 9 A CA 2.286 54.282 52.037 -0.069 0.000 0.629 9 A CB -1.366 17.633 19.000 -0.002 0.000 0.826 9 A HN 0.592 nan 8.150 nan 0.000 0.447 10 A N -0.398 122.408 122.820 -0.023 0.000 1.902 10 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 10 A C 2.506 180.089 177.584 -0.002 0.000 1.181 10 A CA 2.170 54.205 52.037 -0.004 0.000 0.623 10 A CB -1.020 17.989 19.000 0.015 0.000 0.818 10 A HN 1.150 nan 8.150 nan 0.000 0.443 11 A N -0.679 122.141 122.820 0.000 0.000 1.933 11 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 11 A C 2.249 179.860 177.584 0.045 0.000 1.175 11 A CA 1.801 53.864 52.037 0.044 0.000 0.628 11 A CB -0.507 18.512 19.000 0.033 0.000 0.814 11 A HN 0.541 nan 8.150 nan 0.000 0.444 12 M N -1.164 118.375 119.600 -0.102 0.000 2.132 12 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 12 M C 2.273 178.513 176.300 -0.100 0.000 1.065 12 M CA 1.931 57.136 55.300 -0.158 0.000 1.122 12 M CB -0.254 32.213 32.600 -0.222 0.000 1.365 12 M HN 0.456 nan 8.290 nan 0.000 0.411 13 K N 0.298 120.663 120.400 -0.059 0.000 2.026 13 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 13 K C 2.198 178.772 176.600 -0.044 0.000 1.048 13 K CA 1.336 57.600 56.287 -0.038 0.000 0.929 13 K CB -0.069 32.423 32.500 -0.014 0.000 0.713 13 K HN 0.111 nan 8.250 nan 0.000 0.439 14 R N -0.237 120.234 120.500 -0.049 0.000 2.120 14 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 14 R C 1.076 177.262 176.300 -0.191 0.000 1.123 14 R CA 1.628 57.659 56.100 -0.114 0.000 0.975 14 R CB -0.184 30.036 30.300 -0.134 0.000 0.866 14 R HN 0.416 nan 8.270 nan 0.000 0.446 15 H N -1.539 117.456 119.070 -0.125 0.000 2.536 15 H HA 0.164 4.720 4.556 -0.001 0.000 0.276 15 H C 0.874 176.087 175.328 -0.192 0.000 1.019 15 H CA 0.637 56.591 56.048 -0.157 0.000 1.159 15 H CB 0.479 30.125 29.762 -0.194 0.000 1.373 15 H HN 0.498 nan 8.280 nan 0.000 0.584 16 G N 0.459 109.218 108.800 -0.069 0.000 2.147 16 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 16 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 16 G C 0.939 175.775 174.900 -0.107 0.000 1.005 16 G CA 0.436 45.498 45.100 -0.063 0.000 0.713 16 G HN 0.461 nan 8.290 nan 0.000 0.515 17 L N -0.209 120.873 121.223 -0.235 0.000 2.341 17 L HA 0.129 4.469 4.340 -0.001 0.000 0.214 17 L C 1.363 178.176 176.870 -0.095 0.000 1.115 17 L CA 0.460 55.050 54.840 -0.417 0.000 0.820 17 L CB -0.072 41.441 42.059 -0.909 0.000 0.944 17 L HN 0.264 nan 8.230 nan 0.000 0.452 18 D N 1.498 121.905 120.400 0.011 0.000 2.389 18 D HA -0.075 4.565 4.640 -0.001 0.000 0.263 18 D C 0.505 176.908 176.300 0.171 0.000 1.255 18 D CA 0.463 54.538 54.000 0.125 0.000 0.914 18 D CB 0.063 40.912 40.800 0.082 0.000 1.116 18 D HN 0.110 nan 8.370 nan 0.000 0.502 19 N N 2.393 121.245 118.700 0.253 0.000 2.800 19 N HA -0.310 4.429 4.740 -0.001 0.000 0.250 19 N C -0.605 175.041 175.510 0.227 0.000 1.078 19 N CA 0.343 53.519 53.050 0.211 0.000 0.804 19 N CB -1.929 36.623 38.487 0.109 0.000 1.135 19 N HN 0.530 nan 8.380 nan 0.000 0.565 20 Y N 2.550 122.977 120.300 0.212 0.000 2.544 20 Y HA 0.035 4.585 4.550 -0.001 0.000 0.330 20 Y C 1.381 177.472 175.900 0.318 0.000 1.136 20 Y CA 0.531 58.741 58.100 0.182 0.000 1.417 20 Y CB 0.434 38.937 38.460 0.071 0.000 1.229 20 Y HN 0.046 nan 8.280 nan 0.000 0.532 21 R N 3.682 124.019 120.500 -0.272 0.000 3.863 21 R HA -0.215 4.125 4.340 -0.001 0.000 0.313 21 R C 1.003 177.300 176.300 -0.004 0.000 1.202 21 R CA 1.033 57.084 56.100 -0.082 0.000 0.852 21 R CB -2.210 28.169 30.300 0.133 0.000 1.292 21 R HN 1.462 nan 8.270 nan 0.000 0.519 22 G N -1.434 107.352 108.800 -0.023 0.000 2.157 22 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.248 22 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.248 22 G C -0.212 174.558 174.900 -0.216 0.000 0.979 22 G CA 0.411 45.427 45.100 -0.139 0.000 0.650 22 G HN 0.368 nan 8.290 nan 0.000 0.529 23 Y N 2.393 122.752 120.300 0.099 0.000 2.404 23 Y HA 0.529 5.079 4.550 -0.001 0.000 0.344 23 Y C 1.237 177.240 175.900 0.170 0.000 0.970 23 Y CA -0.246 57.874 58.100 0.034 0.000 1.180 23 Y CB 1.152 39.458 38.460 -0.257 0.000 1.138 23 Y HN 0.367 nan 8.280 nan 0.000 0.510 24 S N 2.393 118.225 115.700 0.221 0.000 2.576 24 S HA -0.034 4.436 4.470 -0.001 0.000 0.272 24 S C 1.177 175.959 174.600 0.303 0.000 1.352 24 S CA -0.731 57.605 58.200 0.225 0.000 1.021 24 S CB 0.747 64.039 63.200 0.155 0.000 0.887 24 S HN 0.765 nan 8.310 nan 0.000 0.542 25 L N 2.915 124.306 121.223 0.281 0.000 2.051 25 L HA 0.016 4.355 4.340 -0.001 0.000 0.214 25 L C 2.502 179.536 176.870 0.273 0.000 1.076 25 L CA 2.507 57.527 54.840 0.300 0.000 0.758 25 L CB -1.574 40.588 42.059 0.172 0.000 0.890 25 L HN 1.027 nan 8.230 nan 0.000 0.433 26 G N -0.951 107.988 108.800 0.232 0.000 2.475 26 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.220 26 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.220 26 G C 1.481 176.506 174.900 0.209 0.000 1.125 26 G CA 0.937 46.193 45.100 0.260 0.000 0.755 26 G HN 0.513 nan 8.290 nan 0.000 0.565 27 N N 0.225 119.015 118.700 0.150 0.000 2.084 27 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 27 N C 2.020 177.427 175.510 -0.171 0.000 1.030 27 N CA 1.311 54.386 53.050 0.040 0.000 0.849 27 N CB -0.323 38.116 38.487 -0.080 0.000 1.012 27 N HN 0.614 nan 8.380 nan 0.000 0.423 28 W N 1.215 122.456 121.300 -0.099 0.000 2.388 28 W HA -0.044 4.616 4.660 0.000 0.000 0.294 28 W C 2.338 178.724 176.519 -0.222 0.000 1.212 28 W CA 0.064 57.263 57.345 -0.244 0.000 1.271 28 W CB -0.579 28.745 29.460 -0.226 0.000 1.126 28 W HN -0.182 nan 8.180 nan 0.000 0.535 29 V N -0.596 119.365 119.914 0.078 0.000 2.379 29 V HA -0.295 3.825 4.120 -0.001 0.000 0.245 29 V C 2.103 178.037 176.094 -0.266 0.000 1.044 29 V CA 1.638 63.936 62.300 -0.002 0.000 1.036 29 V CB -1.038 30.841 31.823 0.093 0.000 0.664 29 V HN 0.412 nan 8.190 nan 0.000 0.453 30 c N 0.505 118.814 118.600 -0.485 0.000 2.440 30 c HA -0.053 4.517 4.570 -0.001 0.000 0.278 30 c C 3.069 176.857 174.090 -0.504 0.000 1.295 30 c CA 0.778 56.522 56.329 -0.976 0.000 1.738 30 c CB -1.161 40.980 42.510 -0.615 0.000 1.987 30 c HN 0.571 nan 8.230 nan 0.000 0.492 31 A N 0.433 123.124 122.820 -0.216 0.000 1.902 31 A HA 0.095 4.414 4.320 -0.001 0.000 0.217 31 A C 2.486 179.942 177.584 -0.212 0.000 1.181 31 A CA 2.236 54.182 52.037 -0.153 0.000 0.623 31 A CB -1.167 17.627 19.000 -0.342 0.000 0.818 31 A HN 0.818 nan 8.150 nan 0.000 0.443 32 A N -0.099 122.599 122.820 -0.204 0.000 1.898 32 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 32 A C 2.069 179.477 177.584 -0.293 0.000 1.181 32 A CA 2.359 54.325 52.037 -0.120 0.000 0.620 32 A CB -0.424 18.612 19.000 0.060 0.000 0.819 32 A HN 0.473 nan 8.150 nan 0.000 0.442 33 K N -0.601 119.424 120.400 -0.624 0.000 2.032 33 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 33 K C 1.295 177.342 176.600 -0.922 0.000 1.048 33 K CA 1.871 57.370 56.287 -1.314 0.000 0.927 33 K CB -0.613 30.835 32.500 -1.753 0.000 0.712 33 K HN 0.362 nan 8.250 nan 0.000 0.441 34 F N 1.079 120.814 119.950 -0.358 0.000 2.512 34 F HA 0.127 4.654 4.527 -0.000 0.000 0.296 34 F C 2.106 177.833 175.800 -0.122 0.000 1.110 34 F CA 0.578 58.453 58.000 -0.209 0.000 1.446 34 F CB -0.152 38.756 39.000 -0.153 0.000 1.092 34 F HN 0.074 nan 8.300 nan 0.000 0.554 35 E N -0.222 119.987 120.200 0.015 0.000 2.076 35 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 35 E C 2.006 178.619 176.600 0.022 0.000 0.979 35 E CA 1.635 58.068 56.400 0.055 0.000 0.807 35 E CB -0.251 29.488 29.700 0.064 0.000 0.761 35 E HN 0.397 nan 8.360 nan 0.000 0.454 36 S N -0.865 114.814 115.700 -0.036 0.000 2.787 36 S HA 0.099 4.568 4.470 -0.001 0.000 0.255 36 S C 0.469 175.041 174.600 -0.046 0.000 1.051 36 S CA 0.181 58.373 58.200 -0.013 0.000 1.124 36 S CB 0.279 63.500 63.200 0.034 0.000 1.104 36 S HN 0.065 nan 8.310 nan 0.000 0.623 37 N N 1.005 119.590 118.700 -0.192 0.000 2.747 37 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 37 N C -0.443 174.960 175.510 -0.178 0.000 1.107 37 N CA 0.923 53.784 53.050 -0.316 0.000 0.707 37 N CB -2.291 36.116 38.487 -0.134 0.000 1.054 37 N HN 0.562 nan 8.380 nan 0.000 0.555 38 F N -3.724 116.211 119.950 -0.025 0.000 2.884 38 F HA -0.247 4.280 4.527 -0.001 0.000 0.294 38 F C 0.713 176.580 175.800 0.112 0.000 0.723 38 F CA 0.660 58.676 58.000 0.027 0.000 1.294 38 F CB -2.073 36.964 39.000 0.062 0.000 1.551 38 F HN 0.410 nan 8.300 nan 0.000 0.363 39 N N 0.888 119.726 118.700 0.231 0.000 2.457 39 N HA 0.310 5.050 4.740 -0.001 0.000 0.250 39 N C 1.171 176.778 175.510 0.161 0.000 0.982 39 N CA 0.617 53.776 53.050 0.180 0.000 0.941 39 N CB 1.222 39.774 38.487 0.109 0.000 1.120 39 N HN 0.205 nan 8.380 nan 0.000 0.505 40 T N 0.734 115.403 114.554 0.191 0.000 2.962 40 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 40 T C 0.986 175.761 174.700 0.124 0.000 1.088 40 T CA 1.183 63.380 62.100 0.161 0.000 1.127 40 T CB -0.082 68.897 68.868 0.185 0.000 0.883 40 T HN 0.572 nan 8.240 nan 0.000 0.493 41 Q N 0.871 120.734 119.800 0.107 0.000 2.403 41 Q HA 0.441 4.780 4.340 -0.001 0.000 0.203 41 Q C 0.806 176.854 176.000 0.080 0.000 0.932 41 Q CA -0.167 55.692 55.803 0.093 0.000 0.945 41 Q CB 0.081 28.862 28.738 0.072 0.000 1.045 41 Q HN 0.702 nan 8.270 nan 0.000 0.511 42 A N 1.869 124.734 122.820 0.074 0.000 2.520 42 A HA 0.253 4.573 4.320 -0.001 0.000 0.245 42 A C 0.427 178.016 177.584 0.008 0.000 1.072 42 A CA 0.260 52.322 52.037 0.042 0.000 0.761 42 A CB 0.118 19.142 19.000 0.041 0.000 1.004 42 A HN 0.229 nan 8.150 nan 0.000 0.499 43 T N 0.340 114.867 114.554 -0.045 0.000 2.900 43 T HA 0.711 5.061 4.350 -0.001 0.000 0.295 43 T C -0.815 173.802 174.700 -0.137 0.000 1.044 43 T CA -0.969 61.032 62.100 -0.165 0.000 0.995 43 T CB 1.426 70.176 68.868 -0.197 0.000 1.072 43 T HN 0.613 nan 8.240 nan 0.000 0.473 44 N N 0.171 118.762 118.700 -0.182 0.000 2.425 44 N HA 0.527 5.267 4.740 -0.001 0.000 0.289 44 N C -1.358 174.081 175.510 -0.119 0.000 1.074 44 N CA -0.828 52.159 53.050 -0.105 0.000 0.905 44 N CB 2.210 40.667 38.487 -0.051 0.000 1.586 44 N HN 0.595 nan 8.380 nan 0.000 0.490 45 R N 1.292 121.743 120.500 -0.082 0.000 2.357 45 R HA 0.400 4.739 4.340 -0.001 0.000 0.296 45 R C -0.794 175.486 176.300 -0.033 0.000 1.052 45 R CA -0.244 55.819 56.100 -0.063 0.000 0.988 45 R CB 0.293 30.567 30.300 -0.043 0.000 1.025 45 R HN 0.608 nan 8.270 nan 0.000 0.469 46 N N -0.096 118.590 118.700 -0.022 0.000 2.489 46 N HA 0.131 4.871 4.740 -0.001 0.000 0.284 46 N C 0.585 176.091 175.510 -0.007 0.000 1.158 46 N CA -0.190 52.857 53.050 -0.005 0.000 0.965 46 N CB 1.459 39.950 38.487 0.007 0.000 1.195 46 N HN 0.746 nan 8.380 nan 0.000 0.506 47 T N -2.512 112.041 114.554 -0.002 0.000 2.833 47 T HA -0.210 4.140 4.350 -0.001 0.000 0.269 47 T C 1.136 175.831 174.700 -0.009 0.000 1.054 47 T CA 1.351 63.449 62.100 -0.004 0.000 1.135 47 T CB -0.373 68.495 68.868 0.001 0.000 0.869 47 T HN 0.689 nan 8.240 nan 0.000 0.466 48 D N 1.389 121.782 120.400 -0.011 0.000 2.378 48 D HA 0.165 4.805 4.640 -0.001 0.000 0.227 48 D C 1.692 177.971 176.300 -0.035 0.000 1.012 48 D CA 0.753 54.738 54.000 -0.025 0.000 0.905 48 D CB -0.919 39.862 40.800 -0.031 0.000 0.895 48 D HN 0.681 nan 8.370 nan 0.000 0.532 49 G N -0.132 108.652 108.800 -0.026 0.000 2.195 49 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.246 49 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.246 49 G C 0.459 175.346 174.900 -0.022 0.000 0.984 49 G CA 0.471 45.556 45.100 -0.025 0.000 0.633 49 G HN 0.845 nan 8.290 nan 0.000 0.525 50 S N -0.440 115.243 115.700 -0.028 0.000 2.624 50 S HA 0.757 5.227 4.470 -0.001 0.000 0.263 50 S C 0.018 174.622 174.600 0.007 0.000 1.287 50 S CA 0.693 58.887 58.200 -0.010 0.000 0.990 50 S CB 2.036 65.213 63.200 -0.038 0.000 0.950 50 S HN 0.702 nan 8.310 nan 0.000 0.561 51 T N 1.192 115.773 114.554 0.044 0.000 2.900 51 T HA 0.493 4.843 4.350 -0.001 0.000 0.295 51 T C -1.647 172.981 174.700 -0.120 0.000 1.044 51 T CA -0.699 61.338 62.100 -0.105 0.000 0.995 51 T CB 1.472 70.207 68.868 -0.222 0.000 1.072 51 T HN 0.628 nan 8.240 nan 0.000 0.473 52 D N 1.331 121.593 120.400 -0.230 0.000 2.168 52 D HA 0.480 5.119 4.640 -0.001 0.000 0.246 52 D C -1.002 175.120 176.300 -0.297 0.000 1.050 52 D CA -0.005 53.945 54.000 -0.082 0.000 0.857 52 D CB 1.060 41.863 40.800 0.005 0.000 1.169 52 D HN 0.397 nan 8.370 nan 0.000 0.453 53 Y N 0.184 120.543 120.300 0.098 0.000 2.442 53 Y HA 0.527 5.077 4.550 -0.001 0.000 0.344 53 Y C 1.016 176.967 175.900 0.086 0.000 0.976 53 Y CA -0.512 57.637 58.100 0.082 0.000 1.040 53 Y CB 2.208 40.713 38.460 0.075 0.000 1.228 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.788 110.715 108.800 0.212 0.000 2.725 54 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 54 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 54 G C 0.593 175.562 174.900 0.114 0.000 1.357 54 G CA -0.128 45.065 45.100 0.156 0.000 0.866 54 G HN 0.863 nan 8.290 nan 0.000 0.548 55 I N -0.301 120.322 120.570 0.087 0.000 2.335 55 I HA -0.038 4.132 4.170 -0.001 0.000 0.251 55 I C 2.015 178.152 176.117 0.034 0.000 1.129 55 I CA 1.614 62.948 61.300 0.056 0.000 1.402 55 I CB -0.119 37.884 38.000 0.006 0.000 1.069 55 I HN 0.376 nan 8.210 nan 0.000 0.424 56 L N 0.250 121.510 121.223 0.062 0.000 2.857 56 L HA 0.178 4.518 4.340 -0.001 0.000 0.249 56 L C 0.116 177.173 176.870 0.311 0.000 1.172 56 L CA -0.171 54.729 54.840 0.100 0.000 0.980 56 L CB 0.206 42.306 42.059 0.068 0.000 1.299 56 L HN 0.173 nan 8.230 nan 0.000 0.535 57 Q N 1.164 121.097 119.800 0.222 0.000 2.423 57 Q HA -0.190 4.149 4.340 -0.001 0.000 0.332 57 Q C -0.124 176.030 176.000 0.256 0.000 1.355 57 Q CA 0.990 56.924 55.803 0.219 0.000 0.947 57 Q CB -1.619 27.233 28.738 0.189 0.000 1.189 57 Q HN 0.512 nan 8.270 nan 0.000 0.418 58 I N 1.195 121.928 120.570 0.272 0.000 2.471 58 I HA 0.043 4.213 4.170 -0.001 0.000 0.286 58 I C 1.262 177.584 176.117 0.342 0.000 1.079 58 I CA 0.058 61.503 61.300 0.243 0.000 1.398 58 I CB 0.515 38.632 38.000 0.195 0.000 1.403 58 I HN 0.154 nan 8.210 nan 0.000 0.530 59 N N 4.197 123.130 118.700 0.388 0.000 2.499 59 N HA 0.030 4.769 4.740 -0.001 0.000 0.281 59 N C 0.875 176.615 175.510 0.384 0.000 1.098 59 N CA -0.131 53.148 53.050 0.381 0.000 0.979 59 N CB 1.388 40.091 38.487 0.361 0.000 1.121 59 N HN 0.692 nan 8.380 nan 0.000 0.466 60 S N 3.156 119.023 115.700 0.280 0.000 2.562 60 S HA -0.050 4.420 4.470 -0.001 0.000 0.221 60 S C 1.651 176.230 174.600 -0.035 0.000 0.975 60 S CA 0.100 58.402 58.200 0.169 0.000 0.918 60 S CB 0.086 63.430 63.200 0.240 0.000 0.772 60 S HN 0.667 nan 8.310 nan 0.000 0.531 61 R N 0.428 120.838 120.500 -0.151 0.000 2.115 61 R HA 0.068 4.408 4.340 -0.001 0.000 0.230 61 R C 0.946 176.691 176.300 -0.924 0.000 1.111 61 R CA 1.639 57.402 56.100 -0.562 0.000 0.976 61 R CB -0.358 29.518 30.300 -0.707 0.000 0.870 61 R HN 0.673 nan 8.270 nan 0.000 0.445 62 W N -3.555 117.567 121.300 -0.296 0.000 2.942 62 W HA 0.286 4.946 4.660 -0.000 0.000 0.260 62 W C 1.022 177.119 176.519 -0.703 0.000 1.101 62 W CA -0.726 56.210 57.345 -0.681 0.000 1.436 62 W CB -0.156 28.557 29.460 -1.246 0.000 0.883 62 W HN -0.033 nan 8.180 nan 0.000 0.646 63 W N 0.270 121.695 121.300 0.208 0.000 2.842 63 W HA 0.292 4.951 4.660 -0.001 0.000 0.267 63 W C 0.740 177.294 176.519 0.058 0.000 1.219 63 W CA -0.018 57.402 57.345 0.126 0.000 1.458 63 W CB -0.065 29.463 29.460 0.113 0.000 1.006 63 W HN -0.290 nan 8.180 nan 0.000 0.603 64 c N -0.645 118.076 118.600 0.202 0.000 3.171 64 c HA 0.660 5.229 4.570 -0.001 0.000 0.308 64 c C -0.641 173.442 174.090 -0.011 0.000 1.334 64 c CA -1.324 55.046 56.329 0.069 0.000 1.473 64 c CB 1.031 43.549 42.510 0.013 0.000 1.866 64 c HN 0.135 nan 8.230 nan 0.000 0.465 65 N N 0.980 119.650 118.700 -0.049 0.000 2.425 65 N HA 0.461 5.201 4.740 -0.001 0.000 0.268 65 N C 0.068 175.517 175.510 -0.101 0.000 0.991 65 N CA -0.065 52.948 53.050 -0.062 0.000 0.931 65 N CB 1.048 39.507 38.487 -0.046 0.000 1.130 65 N HN 0.869 nan 8.380 nan 0.000 0.493 66 D N 2.019 122.372 120.400 -0.078 0.000 2.469 66 D HA 0.189 4.829 4.640 -0.001 0.000 0.213 66 D C 1.057 177.346 176.300 -0.018 0.000 1.135 66 D CA 0.147 54.105 54.000 -0.069 0.000 0.834 66 D CB -0.392 40.405 40.800 -0.004 0.000 1.009 66 D HN 0.660 nan 8.370 nan 0.000 0.507 67 G N 2.064 110.850 108.800 -0.024 0.000 2.175 67 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.265 67 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.265 67 G C 0.807 175.702 174.900 -0.008 0.000 0.979 67 G CA 0.646 45.736 45.100 -0.017 0.000 0.663 67 G HN 0.681 nan 8.290 nan 0.000 0.533 68 R N -1.424 119.077 120.500 0.001 0.000 2.563 68 R HA 0.387 4.726 4.340 -0.001 0.000 0.443 68 R C -0.365 175.930 176.300 -0.008 0.000 0.956 68 R CA 0.200 56.301 56.100 0.002 0.000 1.141 68 R CB -0.086 30.226 30.300 0.019 0.000 1.553 68 R HN 0.143 nan 8.270 nan 0.000 0.577 69 T N 2.632 117.170 114.554 -0.027 0.000 3.155 69 T HA 0.339 4.689 4.350 -0.001 0.000 0.384 69 T C -2.622 172.027 174.700 -0.086 0.000 1.351 69 T CA -1.485 60.580 62.100 -0.058 0.000 1.198 69 T CB 1.503 70.332 68.868 -0.065 0.000 1.106 69 T HN 0.002 nan 8.240 nan 0.000 0.564 70 P HA 0.190 nan 4.420 nan 0.000 0.261 70 P C 1.065 178.298 177.300 -0.111 0.000 1.173 70 P CA 0.999 64.052 63.100 -0.078 0.000 0.760 70 P CB 0.250 31.913 31.700 -0.061 0.000 0.783 71 G N 1.934 110.672 108.800 -0.104 0.000 2.221 71 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.265 71 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.265 71 G C 0.254 175.036 174.900 -0.196 0.000 1.041 71 G CA 0.273 45.297 45.100 -0.126 0.000 0.807 71 G HN 0.779 nan 8.290 nan 0.000 0.502 72 S N -1.081 114.499 115.700 -0.200 0.000 2.690 72 S HA 0.888 5.358 4.470 -0.001 0.000 0.291 72 S C 0.417 174.891 174.600 -0.209 0.000 1.138 72 S CA -0.972 57.052 58.200 -0.294 0.000 1.013 72 S CB 2.353 65.393 63.200 -0.268 0.000 1.053 72 S HN 0.457 nan 8.310 nan 0.000 0.539 73 R N 0.563 120.925 120.500 -0.230 0.000 2.700 73 R HA 0.461 4.801 4.340 -0.001 0.000 0.253 73 R C -0.679 175.565 176.300 -0.092 0.000 1.091 73 R CA -0.734 55.297 56.100 -0.116 0.000 1.104 73 R CB 0.370 30.635 30.300 -0.058 0.000 1.202 73 R HN 0.796 nan 8.270 nan 0.000 0.532 74 N N 1.252 119.925 118.700 -0.046 0.000 2.703 74 N HA 0.127 4.867 4.740 -0.001 0.000 0.283 74 N C 0.548 176.080 175.510 0.037 0.000 1.851 74 N CA -0.031 53.018 53.050 -0.002 0.000 0.826 74 N CB 0.094 38.578 38.487 -0.005 0.000 1.239 74 N HN 0.535 nan 8.380 nan 0.000 0.495 75 L N -0.699 120.542 121.223 0.031 0.000 2.187 75 L HA -0.145 4.195 4.340 -0.001 0.000 0.213 75 L C 1.381 178.378 176.870 0.210 0.000 1.100 75 L CA 1.004 55.902 54.840 0.097 0.000 0.765 75 L CB -0.250 41.796 42.059 -0.022 0.000 0.904 75 L HN 0.449 nan 8.230 nan 0.000 0.437 76 c N -0.607 118.144 118.600 0.253 0.000 2.697 76 c HA 0.124 4.694 4.570 -0.001 0.000 0.267 76 c C 1.195 175.349 174.090 0.106 0.000 1.278 76 c CA -0.616 55.832 56.329 0.198 0.000 1.708 76 c CB -1.348 41.289 42.510 0.212 0.000 1.860 76 c HN 0.585 nan 8.230 nan 0.000 0.589 77 N N 1.616 120.368 118.700 0.085 0.000 2.725 77 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 77 N C -0.626 174.901 175.510 0.027 0.000 1.031 77 N CA 1.391 54.468 53.050 0.044 0.000 0.720 77 N CB -1.083 37.427 38.487 0.038 0.000 0.930 77 N HN 0.749 nan 8.380 nan 0.000 0.543 78 I N -3.815 116.769 120.570 0.024 0.000 2.894 78 I HA 0.654 4.823 4.170 -0.001 0.000 0.302 78 I C -2.748 173.351 176.117 -0.030 0.000 1.188 78 I CA -2.241 59.059 61.300 -0.000 0.000 1.014 78 I CB 2.742 40.743 38.000 0.003 0.000 1.242 78 I HN -0.272 nan 8.210 nan 0.000 0.430 79 P HA 0.159 nan 4.420 nan 0.000 0.275 79 P C 0.454 177.662 177.300 -0.154 0.000 1.227 79 P CA -0.237 62.808 63.100 -0.091 0.000 0.781 79 P CB 1.303 32.961 31.700 -0.071 0.000 0.906 80 c N 1.528 119.953 118.600 -0.292 0.000 2.410 80 c HA -0.136 4.433 4.570 -0.001 0.000 0.281 80 c C 2.934 176.760 174.090 -0.440 0.000 1.318 80 c CA 1.793 57.786 56.329 -0.559 0.000 1.776 80 c CB -1.926 39.809 42.510 -1.292 0.000 1.942 80 c HN 0.707 nan 8.230 nan 0.000 0.508 81 S N 2.007 117.543 115.700 -0.274 0.000 2.419 81 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 81 S C 1.931 176.504 174.600 -0.045 0.000 1.019 81 S CA 1.357 59.495 58.200 -0.102 0.000 0.982 81 S CB -0.539 62.631 63.200 -0.051 0.000 0.789 81 S HN 0.670 nan 8.310 nan 0.000 0.490 82 A N 1.889 124.673 122.820 -0.059 0.000 2.019 82 A HA 0.157 4.477 4.320 -0.001 0.000 0.219 82 A C 2.138 179.719 177.584 -0.005 0.000 1.164 82 A CA 1.179 53.202 52.037 -0.024 0.000 0.644 82 A CB -0.803 18.182 19.000 -0.025 0.000 0.805 82 A HN 0.585 nan 8.150 nan 0.000 0.449 83 L N -0.828 120.392 121.223 -0.004 0.000 2.622 83 L HA 0.017 4.357 4.340 -0.001 0.000 0.233 83 L C 1.428 178.349 176.870 0.085 0.000 1.156 83 L CA 0.305 55.173 54.840 0.047 0.000 0.866 83 L CB -0.216 41.896 42.059 0.088 0.000 0.980 83 L HN 0.367 nan 8.230 nan 0.000 0.448 84 L N -1.976 119.297 121.223 0.082 0.000 2.693 84 L HA 0.161 4.500 4.340 -0.001 0.000 0.235 84 L C 1.313 178.232 176.870 0.081 0.000 1.127 84 L CA -0.204 54.699 54.840 0.105 0.000 0.914 84 L CB 0.303 42.437 42.059 0.125 0.000 1.193 84 L HN 0.059 nan 8.230 nan 0.000 0.502 85 S N 0.154 115.890 115.700 0.060 0.000 2.576 85 S HA -0.027 4.443 4.470 -0.001 0.000 0.272 85 S C 1.544 176.191 174.600 0.078 0.000 1.352 85 S CA 0.243 58.475 58.200 0.053 0.000 1.021 85 S CB 1.008 64.230 63.200 0.035 0.000 0.887 85 S HN 0.397 nan 8.310 nan 0.000 0.542 86 S N 1.531 117.271 115.700 0.066 0.000 2.481 86 S HA -0.011 4.459 4.470 -0.001 0.000 0.231 86 S C 0.432 175.114 174.600 0.137 0.000 0.996 86 S CA 0.282 58.531 58.200 0.081 0.000 0.942 86 S CB -0.259 62.943 63.200 0.002 0.000 0.768 86 S HN 0.783 nan 8.310 nan 0.000 0.520 87 D N 1.958 122.413 120.400 0.092 0.000 2.280 87 D HA 0.197 4.836 4.640 -0.001 0.000 0.243 87 D C 1.059 177.375 176.300 0.026 0.000 1.129 87 D CA -0.624 53.427 54.000 0.084 0.000 0.848 87 D CB 0.982 41.814 40.800 0.053 0.000 1.107 87 D HN 0.424 nan 8.370 nan 0.000 0.471 88 I N 0.934 121.480 120.570 -0.040 0.000 3.564 88 I HA -0.028 4.142 4.170 -0.001 0.000 0.294 88 I C 1.257 177.173 176.117 -0.335 0.000 1.289 88 I CA -0.144 61.037 61.300 -0.197 0.000 1.325 88 I CB -0.180 37.627 38.000 -0.321 0.000 1.039 88 I HN 0.103 nan 8.210 nan 0.000 0.474 89 T N 2.107 116.466 114.554 -0.326 0.000 2.624 89 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 89 T C 2.158 176.749 174.700 -0.183 0.000 1.041 89 T CA 2.289 64.209 62.100 -0.300 0.000 1.159 89 T CB -0.372 68.491 68.868 -0.009 0.000 0.863 89 T HN 0.654 nan 8.240 nan 0.000 0.434 90 A N 1.073 123.829 122.820 -0.107 0.000 1.902 90 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 90 A C 2.653 180.185 177.584 -0.087 0.000 1.181 90 A CA 2.050 54.045 52.037 -0.071 0.000 0.623 90 A CB -0.946 18.031 19.000 -0.037 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.597 115.041 115.700 -0.103 0.000 2.368 91 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 91 S C 1.909 176.408 174.600 -0.169 0.000 1.030 91 S CA 1.496 59.638 58.200 -0.097 0.000 0.999 91 S CB -0.410 62.734 63.200 -0.093 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.731 122.483 119.914 -0.270 0.000 2.358 92 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 92 V C 2.094 178.003 176.094 -0.308 0.000 1.047 92 V CA 1.499 63.583 62.300 -0.361 0.000 1.035 92 V CB -0.774 30.779 31.823 -0.450 0.000 0.658 92 V HN 0.409 nan 8.190 nan 0.000 0.452 93 N N -0.446 118.123 118.700 -0.218 0.000 2.120 93 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 93 N C 1.857 177.286 175.510 -0.134 0.000 1.024 93 N CA 1.810 54.761 53.050 -0.165 0.000 0.852 93 N CB -0.893 37.540 38.487 -0.090 0.000 1.003 93 N HN 0.552 nan 8.380 nan 0.000 0.424 94 c N 0.843 119.383 118.600 -0.100 0.000 2.450 94 c HA 0.213 4.783 4.570 -0.001 0.000 0.279 94 c C 2.722 176.722 174.090 -0.151 0.000 1.335 94 c CA 0.797 57.082 56.329 -0.073 0.000 1.749 94 c CB -1.229 41.270 42.510 -0.017 0.000 1.963 94 c HN 0.453 nan 8.230 nan 0.000 0.501 95 A N 0.462 123.214 122.820 -0.114 0.000 1.902 95 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 95 A C 2.232 179.795 177.584 -0.035 0.000 1.181 95 A CA 1.807 53.853 52.037 0.014 0.000 0.623 95 A CB -0.598 18.380 19.000 -0.037 0.000 0.818 95 A HN 0.744 nan 8.150 nan 0.000 0.443 96 K N -0.223 120.033 120.400 -0.241 0.000 2.097 96 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 96 K C 2.024 178.628 176.600 0.007 0.000 1.049 96 K CA 1.626 57.742 56.287 -0.284 0.000 0.933 96 K CB -0.150 32.005 32.500 -0.575 0.000 0.717 96 K HN 0.450 nan 8.250 nan 0.000 0.442 97 K N 0.558 120.929 120.400 -0.048 0.000 2.103 97 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 97 K C 2.106 178.647 176.600 -0.099 0.000 1.052 97 K CA 0.945 57.236 56.287 0.007 0.000 0.945 97 K CB -0.065 32.464 32.500 0.049 0.000 0.722 97 K HN 0.105 nan 8.250 nan 0.000 0.443 98 I N 0.578 120.910 120.570 -0.397 0.000 2.179 98 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 98 I C 2.320 178.310 176.117 -0.212 0.000 1.088 98 I CA 1.000 61.883 61.300 -0.695 0.000 1.357 98 I CB -0.258 37.091 38.000 -1.085 0.000 1.051 98 I HN -0.034 nan 8.210 nan 0.000 0.409 99 V N -0.271 119.668 119.914 0.042 0.000 2.913 99 V HA -0.170 3.950 4.120 -0.001 0.000 0.260 99 V C 2.106 178.291 176.094 0.151 0.000 1.098 99 V CA 1.897 64.290 62.300 0.155 0.000 1.121 99 V CB -0.046 32.003 31.823 0.377 0.000 0.714 99 V HN 0.356 nan 8.190 nan 0.000 0.487 100 S N -0.583 115.204 115.700 0.145 0.000 2.524 100 S HA -0.034 4.436 4.470 -0.001 0.000 0.216 100 S C 1.423 176.074 174.600 0.086 0.000 0.987 100 S CA 0.671 58.949 58.200 0.131 0.000 0.909 100 S CB -0.093 63.202 63.200 0.158 0.000 0.781 100 S HN 0.758 nan 8.310 nan 0.000 0.521 101 D N 1.022 121.463 120.400 0.069 0.000 2.384 101 D HA 0.011 4.651 4.640 -0.001 0.000 0.222 101 D C 1.452 177.772 176.300 0.034 0.000 0.976 101 D CA 1.292 55.337 54.000 0.075 0.000 0.915 101 D CB -0.182 40.686 40.800 0.113 0.000 0.896 101 D HN 0.457 nan 8.370 nan 0.000 0.523 102 G N -0.447 108.373 108.800 0.034 0.000 2.391 102 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.204 102 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.204 102 G C 1.048 175.964 174.900 0.026 0.000 1.012 102 G CA 0.135 45.250 45.100 0.024 0.000 0.651 102 G HN 0.310 nan 8.290 nan 0.000 0.494 103 N N 2.112 120.819 118.700 0.011 0.000 2.336 103 N HA 0.304 5.044 4.740 -0.001 0.000 0.189 103 N C 1.696 177.230 175.510 0.040 0.000 1.113 103 N CA 1.394 54.456 53.050 0.021 0.000 0.858 103 N CB 0.781 39.267 38.487 -0.001 0.000 0.970 103 N HN 1.296 nan 8.380 nan 0.000 0.471 104 G N 2.195 111.021 108.800 0.043 0.000 2.582 104 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.288 104 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.288 104 G C 0.802 175.592 174.900 -0.183 0.000 1.247 104 G CA 0.392 45.514 45.100 0.036 0.000 0.972 104 G HN 0.232 nan 8.290 nan 0.000 0.557 105 M N 1.525 120.764 119.600 -0.602 0.000 2.630 105 M HA 0.009 4.489 4.480 -0.001 0.000 0.254 105 M C 2.017 178.193 176.300 -0.207 0.000 1.092 105 M CA 0.683 55.448 55.300 -0.892 0.000 1.087 105 M CB -0.395 30.753 32.600 -2.420 0.000 1.453 105 M HN 0.473 nan 8.290 nan 0.000 0.509 106 N N 0.951 119.676 118.700 0.040 0.000 2.520 106 N HA -0.061 4.678 4.740 -0.001 0.000 0.185 106 N C 1.575 177.168 175.510 0.138 0.000 1.068 106 N CA 0.959 54.180 53.050 0.286 0.000 0.911 106 N CB -0.035 38.596 38.487 0.240 0.000 0.961 106 N HN 0.341 nan 8.380 nan 0.000 0.446 107 A N 0.166 122.967 122.820 -0.031 0.000 2.019 107 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 107 A C 0.663 178.089 177.584 -0.262 0.000 1.164 107 A CA 0.514 52.400 52.037 -0.251 0.000 0.644 107 A CB -0.188 18.451 19.000 -0.601 0.000 0.805 107 A HN 0.282 nan 8.150 nan 0.000 0.449 108 W N 0.368 121.674 121.300 0.010 0.000 2.283 108 W HA 0.384 5.044 4.660 -0.001 0.000 0.317 108 W C 0.630 177.235 176.519 0.144 0.000 1.042 108 W CA -0.898 56.481 57.345 0.057 0.000 1.348 108 W CB 0.982 30.448 29.460 0.010 0.000 1.216 108 W HN -0.012 nan 8.180 nan 0.000 0.404 109 V N 3.740 123.815 119.914 0.268 0.000 2.287 109 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 109 V C 2.341 178.534 176.094 0.165 0.000 1.053 109 V CA 2.752 65.162 62.300 0.185 0.000 1.027 109 V CB -1.055 30.836 31.823 0.114 0.000 0.646 109 V HN 0.682 nan 8.190 nan 0.000 0.447 110 A N -1.080 121.850 122.820 0.183 0.000 1.933 110 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 110 A C 1.939 179.604 177.584 0.135 0.000 1.175 110 A CA 1.979 54.092 52.037 0.125 0.000 0.628 110 A CB -0.870 18.227 19.000 0.162 0.000 0.814 110 A HN 0.766 nan 8.150 nan 0.000 0.444 111 W N 0.471 121.805 121.300 0.058 0.000 2.355 111 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 111 W C 2.407 178.933 176.519 0.011 0.000 1.206 111 W CA 1.950 59.296 57.345 0.002 0.000 1.284 111 W CB -0.213 29.210 29.460 -0.061 0.000 1.145 111 W HN 0.259 nan 8.180 nan 0.000 0.502 112 R N 0.144 120.697 120.500 0.088 0.000 2.096 112 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 112 R C 1.643 177.800 176.300 -0.238 0.000 1.127 112 R CA 1.748 57.758 56.100 -0.151 0.000 0.968 112 R CB -0.533 29.847 30.300 0.133 0.000 0.861 112 R HN 0.183 nan 8.270 nan 0.000 0.440 113 N N -0.010 118.606 118.700 -0.140 0.000 2.415 113 N HA -0.017 4.722 4.740 -0.001 0.000 0.176 113 N C 0.959 176.338 175.510 -0.218 0.000 1.042 113 N CA 0.821 53.780 53.050 -0.152 0.000 0.902 113 N CB 0.298 38.727 38.487 -0.096 0.000 0.986 113 N HN 0.275 nan 8.380 nan 0.000 0.447 114 R N -1.709 118.633 120.500 -0.263 0.000 2.513 114 R HA 0.329 4.668 4.340 -0.001 0.000 0.245 114 R C 0.926 177.106 176.300 -0.201 0.000 0.908 114 R CA 0.056 55.970 56.100 -0.310 0.000 1.023 114 R CB 0.506 30.443 30.300 -0.605 0.000 1.338 114 R HN 0.117 nan 8.270 nan 0.000 0.575 115 c N 0.589 118.998 118.600 -0.318 0.000 2.553 115 c HA 0.189 4.759 4.570 -0.001 0.000 0.447 115 c C 1.019 174.815 174.090 -0.490 0.000 1.351 115 c CA -0.431 55.727 56.329 -0.286 0.000 2.354 115 c CB 0.132 42.481 42.510 -0.267 0.000 2.905 115 c HN 0.252 nan 8.230 nan 0.000 0.554 116 K N 1.278 121.058 120.400 -1.033 0.000 2.491 116 K HA 0.288 4.608 4.320 -0.001 0.000 0.279 116 K C 1.133 177.517 176.600 -0.360 0.000 1.026 116 K CA 1.267 56.991 56.287 -0.937 0.000 1.070 116 K CB -0.205 31.635 32.500 -1.100 0.000 0.887 116 K HN 0.655 nan 8.250 nan 0.000 0.481 117 G N 2.573 111.274 108.800 -0.164 0.000 2.168 117 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 117 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 117 G C 0.191 175.067 174.900 -0.040 0.000 0.977 117 G CA 0.795 45.853 45.100 -0.070 0.000 0.659 117 G HN 0.842 nan 8.290 nan 0.000 0.533 118 T N -2.627 111.910 114.554 -0.029 0.000 2.897 118 T HA 0.540 4.889 4.350 -0.001 0.000 0.278 118 T C -0.003 174.738 174.700 0.068 0.000 0.981 118 T CA 0.160 62.273 62.100 0.023 0.000 0.973 118 T CB 1.897 70.799 68.868 0.058 0.000 1.092 118 T HN 0.065 nan 8.240 nan 0.000 0.543 119 D N 1.037 121.481 120.400 0.073 0.000 2.498 119 D HA 0.127 4.767 4.640 -0.001 0.000 0.229 119 D C 1.549 177.930 176.300 0.135 0.000 1.188 119 D CA -0.380 53.665 54.000 0.076 0.000 1.028 119 D CB -0.393 40.425 40.800 0.030 0.000 1.087 119 D HN 0.511 nan 8.370 nan 0.000 0.510 120 V N 1.229 121.261 119.914 0.196 0.000 2.913 120 V HA -0.139 3.981 4.120 -0.001 0.000 0.260 120 V C 2.009 178.282 176.094 0.299 0.000 1.098 120 V CA 0.865 63.370 62.300 0.340 0.000 1.121 120 V CB -0.379 31.633 31.823 0.315 0.000 0.714 120 V HN 0.408 nan 8.190 nan 0.000 0.487 121 Q N 1.324 121.225 119.800 0.169 0.000 2.226 121 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 121 Q C 2.226 178.273 176.000 0.079 0.000 0.975 121 Q CA 2.023 57.901 55.803 0.124 0.000 0.866 121 Q CB -0.343 28.442 28.738 0.078 0.000 0.915 121 Q HN 0.741 nan 8.270 nan 0.000 0.440 122 A N -0.465 122.358 122.820 0.004 0.000 2.024 122 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 122 A C 1.599 179.064 177.584 -0.199 0.000 1.164 122 A CA 1.160 53.114 52.037 -0.138 0.000 0.643 122 A CB -1.131 17.709 19.000 -0.267 0.000 0.806 122 A HN 0.559 nan 8.150 nan 0.000 0.451 123 W N 0.021 121.361 121.300 0.066 0.000 2.595 123 W HA 0.079 4.738 4.660 -0.001 0.000 0.257 123 W C 1.704 178.258 176.519 0.057 0.000 1.267 123 W CA 0.839 58.228 57.345 0.073 0.000 1.300 123 W CB -0.114 29.400 29.460 0.090 0.000 1.120 123 W HN 0.511 nan 8.180 nan 0.000 0.618 124 I N -0.220 120.469 120.570 0.197 0.000 4.082 124 I HA 0.333 4.502 4.170 -0.001 0.000 0.337 124 I C 0.821 176.979 176.117 0.068 0.000 1.352 124 I CA -0.712 60.666 61.300 0.129 0.000 1.097 124 I CB -0.392 37.683 38.000 0.125 0.000 1.048 124 I HN -0.293 nan 8.210 nan 0.000 0.393 125 R N 1.973 122.495 120.500 0.037 0.000 2.570 125 R HA 0.484 4.823 4.340 -0.001 0.000 0.277 125 R C 0.964 177.269 176.300 0.010 0.000 1.039 125 R CA 0.733 56.840 56.100 0.011 0.000 1.065 125 R CB -0.247 30.042 30.300 -0.018 0.000 0.964 125 R HN 0.412 nan 8.270 nan 0.000 0.428 126 G N 0.921 109.727 108.800 0.010 0.000 2.205 126 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 126 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 126 G C 0.099 175.008 174.900 0.015 0.000 0.980 126 G CA 0.193 45.298 45.100 0.009 0.000 0.632 126 G HN 0.840 nan 8.290 nan 0.000 0.533 127 c N 0.521 119.134 118.600 0.022 0.000 2.539 127 c HA 0.651 5.221 4.570 -0.001 0.000 0.392 127 c C 1.154 175.255 174.090 0.019 0.000 1.269 127 c CA -0.660 55.682 56.329 0.022 0.000 2.250 127 c CB 0.972 43.499 42.510 0.029 0.000 2.584 127 c HN 0.568 nan 8.230 nan 0.000 0.589 128 R N 2.225 122.734 120.500 0.015 0.000 2.296 128 R HA 0.418 4.758 4.340 -0.001 0.000 0.327 128 R C -0.560 175.747 176.300 0.013 0.000 1.137 128 R CA -0.361 55.747 56.100 0.013 0.000 1.020 128 R CB -0.142 30.164 30.300 0.009 0.000 1.110 128 R HN 0.561 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502