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 2f30_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 0.000 176.615 176.600 0.024 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.405 32.500 -0.159 0.000 1.064 2 V N 4.712 124.628 119.914 0.002 0.000 2.334 2 V HA 0.431 4.405 4.120 -0.243 0.000 0.281 2 V C -0.276 175.862 176.094 0.073 0.000 1.016 2 V CA -0.637 61.726 62.300 0.106 0.000 0.832 2 V CB 0.397 32.279 31.823 0.100 0.000 0.999 2 V HN 0.566 nan 8.190 nan 0.000 0.439 3 F N 2.485 122.455 119.950 0.034 0.000 2.410 3 F HA 0.565 4.965 4.527 -0.211 0.000 0.334 3 F C 1.340 177.055 175.800 -0.143 0.000 1.134 3 F CA 0.638 58.585 58.000 -0.088 0.000 1.227 3 F CB 0.824 39.699 39.000 -0.209 0.000 1.194 3 F HN 0.554 nan 8.300 nan 0.000 0.571 4 G N 1.507 110.321 108.800 0.024 0.000 2.476 4 G HA2 0.225 4.039 3.960 -0.243 0.000 0.286 4 G HA3 0.225 4.039 3.960 -0.243 0.000 0.286 4 G C 0.750 175.490 174.900 -0.266 0.000 1.177 4 G CA -0.601 44.471 45.100 -0.047 0.000 0.870 4 G HN 0.784 nan 8.290 nan 0.000 0.528 5 R N 0.095 120.456 120.500 -0.232 0.000 2.094 5 R HA -0.148 4.046 4.340 -0.243 0.000 0.239 5 R C 2.216 178.431 176.300 -0.141 0.000 1.137 5 R CA 2.278 58.219 56.100 -0.265 0.000 0.943 5 R CB -0.661 29.738 30.300 0.165 0.000 0.850 5 R HN 0.523 nan 8.270 nan 0.000 0.433 6 c N 0.637 119.217 118.600 -0.034 0.000 2.457 6 c HA 0.037 4.461 4.570 -0.243 0.000 0.278 6 c C 2.331 176.417 174.090 -0.006 0.000 1.309 6 c CA 0.492 56.819 56.329 -0.002 0.000 1.735 6 c CB -0.640 41.881 42.510 0.018 0.000 1.992 6 c HN 0.567 nan 8.230 nan 0.000 0.493 7 E N 0.948 121.153 120.200 0.008 0.000 2.058 7 E HA -0.211 3.993 4.350 -0.243 0.000 0.194 7 E C 1.906 178.565 176.600 0.099 0.000 0.997 7 E CA 0.956 57.405 56.400 0.082 0.000 0.801 7 E CB -0.423 29.349 29.700 0.120 0.000 0.746 7 E HN 0.481 nan 8.360 nan 0.000 0.450 8 L N 0.332 121.531 121.223 -0.041 0.000 2.027 8 L HA -0.038 4.156 4.340 -0.243 0.000 0.206 8 L C 2.065 178.801 176.870 -0.222 0.000 1.074 8 L CA 1.981 56.612 54.840 -0.347 0.000 0.745 8 L CB -0.902 40.772 42.059 -0.643 0.000 0.898 8 L HN 0.122 nan 8.230 nan 0.000 0.433 9 A N -0.359 122.383 122.820 -0.129 0.000 1.892 9 A HA -0.214 3.960 4.320 -0.243 0.000 0.218 9 A C 2.443 180.012 177.584 -0.025 0.000 1.188 9 A CA 2.189 54.201 52.037 -0.042 0.000 0.631 9 A CB -1.252 17.760 19.000 0.020 0.000 0.822 9 A HN 0.581 nan 8.150 nan 0.000 0.447 10 A N -0.496 122.319 122.820 -0.009 0.000 1.930 10 A HA 0.227 4.401 4.320 -0.243 0.000 0.217 10 A C 2.481 180.074 177.584 0.015 0.000 1.175 10 A CA 1.923 53.965 52.037 0.009 0.000 0.627 10 A CB -0.911 18.102 19.000 0.022 0.000 0.815 10 A HN 1.063 nan 8.150 nan 0.000 0.443 11 A N -0.531 122.299 122.820 0.017 0.000 1.898 11 A HA -0.087 4.087 4.320 -0.243 0.000 0.216 11 A C 2.236 179.872 177.584 0.086 0.000 1.181 11 A CA 1.723 53.802 52.037 0.070 0.000 0.620 11 A CB -0.507 18.514 19.000 0.034 0.000 0.819 11 A HN 0.516 nan 8.150 nan 0.000 0.442 12 M N -1.092 118.463 119.600 -0.075 0.000 2.175 12 M HA -0.124 4.210 4.480 -0.243 0.000 0.264 12 M C 2.225 178.483 176.300 -0.070 0.000 1.063 12 M CA 1.836 57.059 55.300 -0.129 0.000 1.119 12 M CB -0.231 32.255 32.600 -0.189 0.000 1.377 12 M HN 0.455 nan 8.290 nan 0.000 0.415 13 K N 0.543 120.923 120.400 -0.033 0.000 2.026 13 K HA -0.127 4.047 4.320 -0.243 0.000 0.208 13 K C 1.965 178.546 176.600 -0.032 0.000 1.048 13 K CA 1.368 57.641 56.287 -0.023 0.000 0.929 13 K CB 0.027 32.526 32.500 -0.001 0.000 0.713 13 K HN 0.187 nan 8.250 nan 0.000 0.439 14 R N -0.759 119.724 120.500 -0.029 0.000 2.193 14 R HA -0.122 4.072 4.340 -0.243 0.000 0.229 14 R C 1.193 177.370 176.300 -0.205 0.000 1.110 14 R CA 1.395 57.432 56.100 -0.106 0.000 0.988 14 R CB -0.203 30.020 30.300 -0.127 0.000 0.871 14 R HN 0.405 nan 8.270 nan 0.000 0.458 15 H N -1.602 117.394 119.070 -0.125 0.000 2.529 15 H HA 0.189 4.610 4.556 -0.224 0.000 0.277 15 H C 0.936 176.148 175.328 -0.194 0.000 1.004 15 H CA 0.589 56.541 56.048 -0.159 0.000 1.167 15 H CB 1.035 30.676 29.762 -0.201 0.000 1.445 15 H HN 0.399 nan 8.280 nan 0.000 0.554 16 G N 0.475 109.228 108.800 -0.078 0.000 2.132 16 G HA2 -0.266 3.548 3.960 -0.243 0.000 0.234 16 G HA3 -0.266 3.548 3.960 -0.243 0.000 0.234 16 G C 0.915 175.737 174.900 -0.129 0.000 0.989 16 G CA 0.340 45.391 45.100 -0.081 0.000 0.676 16 G HN 0.426 nan 8.290 nan 0.000 0.522 17 L N 0.076 121.150 121.223 -0.248 0.000 2.492 17 L HA 0.165 4.359 4.340 -0.243 0.000 0.223 17 L C 1.242 178.047 176.870 -0.108 0.000 1.132 17 L CA 0.319 54.888 54.840 -0.452 0.000 0.850 17 L CB 0.011 41.490 42.059 -0.967 0.000 0.966 17 L HN 0.252 nan 8.230 nan 0.000 0.454 18 D N 0.813 121.224 120.400 0.018 0.000 2.382 18 D HA -0.050 4.444 4.640 -0.243 0.000 0.259 18 D C 0.728 177.136 176.300 0.181 0.000 1.224 18 D CA 0.412 54.497 54.000 0.142 0.000 0.894 18 D CB 0.298 41.155 40.800 0.095 0.000 1.127 18 D HN 0.020 nan 8.370 nan 0.000 0.487 19 N N 2.624 121.480 118.700 0.261 0.000 2.782 19 N HA -0.295 4.299 4.740 -0.243 0.000 0.251 19 N C -1.137 174.509 175.510 0.226 0.000 1.101 19 N CA 0.336 53.511 53.050 0.208 0.000 0.764 19 N CB -2.030 36.526 38.487 0.114 0.000 1.122 19 N HN 0.494 nan 8.380 nan 0.000 0.561 20 Y N 2.139 122.572 120.300 0.222 0.000 2.605 20 Y HA 0.176 4.586 4.550 -0.234 0.000 0.336 20 Y C 0.976 177.067 175.900 0.317 0.000 1.111 20 Y CA 0.252 58.472 58.100 0.200 0.000 1.422 20 Y CB 0.338 38.854 38.460 0.093 0.000 1.193 20 Y HN 0.138 nan 8.280 nan 0.000 0.526 21 R N 4.121 124.373 120.500 -0.413 0.000 3.627 21 R HA -0.216 3.978 4.340 -0.243 0.000 0.281 21 R C 1.015 177.253 176.300 -0.102 0.000 1.140 21 R CA 1.016 56.973 56.100 -0.237 0.000 0.761 21 R CB -2.165 28.006 30.300 -0.215 0.000 1.181 21 R HN 1.461 nan 8.270 nan 0.000 0.472 22 G N -1.849 106.905 108.800 -0.077 0.000 2.157 22 G HA2 -0.360 3.454 3.960 -0.243 0.000 0.248 22 G HA3 -0.360 3.454 3.960 -0.243 0.000 0.248 22 G C -0.339 174.411 174.900 -0.251 0.000 0.979 22 G CA 0.319 45.313 45.100 -0.177 0.000 0.650 22 G HN 0.335 nan 8.290 nan 0.000 0.529 23 Y N 2.377 122.748 120.300 0.120 0.000 2.385 23 Y HA 0.542 4.966 4.550 -0.210 0.000 0.341 23 Y C 1.163 177.195 175.900 0.221 0.000 0.965 23 Y CA -0.434 57.714 58.100 0.081 0.000 1.180 23 Y CB 1.218 39.619 38.460 -0.098 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.502 24 S N 2.426 118.288 115.700 0.269 0.000 2.576 24 S HA -0.005 4.319 4.470 -0.243 0.000 0.272 24 S C 1.235 176.052 174.600 0.362 0.000 1.352 24 S CA -0.746 57.615 58.200 0.268 0.000 1.021 24 S CB 0.794 64.107 63.200 0.188 0.000 0.887 24 S HN 0.764 nan 8.310 nan 0.000 0.542 25 L N 2.923 124.348 121.223 0.336 0.000 2.051 25 L HA -0.007 4.186 4.340 -0.243 0.000 0.214 25 L C 2.404 179.467 176.870 0.322 0.000 1.076 25 L CA 2.525 57.579 54.840 0.358 0.000 0.758 25 L CB -1.472 40.705 42.059 0.197 0.000 0.890 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -1.207 107.750 108.800 0.262 0.000 2.448 26 G HA2 -0.282 3.532 3.960 -0.243 0.000 0.219 26 G HA3 -0.282 3.532 3.960 -0.243 0.000 0.219 26 G C 1.478 176.506 174.900 0.213 0.000 1.127 26 G CA 0.701 45.968 45.100 0.278 0.000 0.766 26 G HN 0.469 nan 8.290 nan 0.000 0.552 27 N N 0.258 119.056 118.700 0.163 0.000 2.120 27 N HA -0.110 4.484 4.740 -0.243 0.000 0.188 27 N C 1.932 177.343 175.510 -0.164 0.000 1.024 27 N CA 1.142 54.229 53.050 0.061 0.000 0.852 27 N CB -0.275 38.167 38.487 -0.075 0.000 1.003 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.053 122.308 121.300 -0.074 0.000 2.381 28 W HA -0.021 4.396 4.660 -0.404 0.000 0.301 28 W C 2.328 178.721 176.519 -0.209 0.000 1.205 28 W CA 0.062 57.270 57.345 -0.228 0.000 1.285 28 W CB -0.760 28.566 29.460 -0.222 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.403 119.562 119.914 0.085 0.000 2.358 29 V HA -0.321 3.653 4.120 -0.243 0.000 0.246 29 V C 2.198 178.154 176.094 -0.231 0.000 1.047 29 V CA 1.672 63.979 62.300 0.011 0.000 1.035 29 V CB -1.247 30.640 31.823 0.107 0.000 0.658 29 V HN 0.425 nan 8.190 nan 0.000 0.452 30 c N 0.552 118.870 118.600 -0.469 0.000 2.413 30 c HA -0.142 4.282 4.570 -0.243 0.000 0.276 30 c C 3.114 176.965 174.090 -0.398 0.000 1.236 30 c CA 1.007 56.813 56.329 -0.871 0.000 1.735 30 c CB -1.203 40.982 42.510 -0.541 0.000 2.031 30 c HN 0.585 nan 8.230 nan 0.000 0.474 31 A N 0.271 122.986 122.820 -0.175 0.000 1.908 31 A HA 0.062 4.236 4.320 -0.243 0.000 0.218 31 A C 2.465 179.935 177.584 -0.189 0.000 1.181 31 A CA 2.354 54.315 52.037 -0.127 0.000 0.627 31 A CB -1.173 17.626 19.000 -0.335 0.000 0.818 31 A HN 0.863 nan 8.150 nan 0.000 0.445 32 A N -0.055 122.644 122.820 -0.201 0.000 1.930 32 A HA -0.124 4.050 4.320 -0.243 0.000 0.217 32 A C 2.043 179.448 177.584 -0.299 0.000 1.175 32 A CA 2.335 54.294 52.037 -0.130 0.000 0.627 32 A CB -0.402 18.613 19.000 0.025 0.000 0.815 32 A HN 0.508 nan 8.150 nan 0.000 0.443 33 K N -0.464 119.557 120.400 -0.631 0.000 2.032 33 K HA -0.122 4.052 4.320 -0.243 0.000 0.209 33 K C 1.220 177.266 176.600 -0.924 0.000 1.048 33 K CA 2.010 57.504 56.287 -1.322 0.000 0.927 33 K CB -0.652 30.849 32.500 -1.665 0.000 0.712 33 K HN 0.359 nan 8.250 nan 0.000 0.441 34 F N 0.972 120.700 119.950 -0.371 0.000 2.664 34 F HA 0.176 4.550 4.527 -0.255 0.000 0.296 34 F C 2.076 177.798 175.800 -0.129 0.000 1.125 34 F CA 0.403 58.276 58.000 -0.212 0.000 1.444 34 F CB 0.041 38.943 39.000 -0.164 0.000 1.114 34 F HN 0.063 nan 8.300 nan 0.000 0.576 35 E N -0.114 120.093 120.200 0.013 0.000 2.051 35 E HA -0.084 4.120 4.350 -0.243 0.000 0.189 35 E C 1.957 178.562 176.600 0.008 0.000 0.979 35 E CA 1.707 58.136 56.400 0.048 0.000 0.803 35 E CB -0.287 29.455 29.700 0.071 0.000 0.761 35 E HN 0.383 nan 8.360 nan 0.000 0.451 36 S N -0.759 114.908 115.700 -0.056 0.000 2.787 36 S HA 0.100 4.424 4.470 -0.243 0.000 0.255 36 S C 0.444 174.996 174.600 -0.080 0.000 1.051 36 S CA 0.037 58.219 58.200 -0.031 0.000 1.124 36 S CB 0.236 63.447 63.200 0.019 0.000 1.104 36 S HN 0.049 nan 8.310 nan 0.000 0.623 37 N N 1.270 119.830 118.700 -0.233 0.000 2.721 37 N HA -0.224 4.370 4.740 -0.243 0.000 0.249 37 N C -0.475 174.920 175.510 -0.192 0.000 1.072 37 N CA 0.895 53.735 53.050 -0.350 0.000 0.710 37 N CB -2.296 36.091 38.487 -0.166 0.000 0.993 37 N HN 0.564 nan 8.380 nan 0.000 0.547 38 F N -3.635 116.287 119.950 -0.047 0.000 2.953 38 F HA -0.269 4.095 4.527 -0.273 0.000 0.292 38 F C 0.864 176.719 175.800 0.091 0.000 0.747 38 F CA 0.609 58.615 58.000 0.010 0.000 1.222 38 F CB -2.062 36.970 39.000 0.055 0.000 1.457 38 F HN 0.364 nan 8.300 nan 0.000 0.383 39 N N 1.057 119.876 118.700 0.197 0.000 2.414 39 N HA 0.231 4.825 4.740 -0.243 0.000 0.256 39 N C 1.262 176.861 175.510 0.149 0.000 1.029 39 N CA 0.778 53.923 53.050 0.158 0.000 0.948 39 N CB 1.173 39.715 38.487 0.092 0.000 1.102 39 N HN 0.252 nan 8.380 nan 0.000 0.496 40 T N 0.737 115.397 114.554 0.177 0.000 3.035 40 T HA -0.083 4.121 4.350 -0.243 0.000 0.268 40 T C 0.976 175.747 174.700 0.118 0.000 1.109 40 T CA 1.120 63.314 62.100 0.156 0.000 1.119 40 T CB -0.017 68.963 68.868 0.186 0.000 0.900 40 T HN 0.565 nan 8.240 nan 0.000 0.503 41 Q N 0.703 120.563 119.800 0.100 0.000 2.280 41 Q HA 0.507 4.701 4.340 -0.243 0.000 0.201 41 Q C 0.648 176.693 176.000 0.075 0.000 0.890 41 Q CA -0.398 55.458 55.803 0.088 0.000 0.947 41 Q CB 0.376 29.155 28.738 0.068 0.000 1.081 41 Q HN 0.666 nan 8.270 nan 0.000 0.502 42 A N 1.679 124.541 122.820 0.070 0.000 2.511 42 A HA 0.287 4.460 4.320 -0.243 0.000 0.242 42 A C 0.410 178.003 177.584 0.016 0.000 1.069 42 A CA 0.333 52.395 52.037 0.040 0.000 0.763 42 A CB 0.146 19.169 19.000 0.039 0.000 1.001 42 A HN 0.232 nan 8.150 nan 0.000 0.498 43 T N -0.229 114.306 114.554 -0.032 0.000 2.912 43 T HA 0.600 4.804 4.350 -0.243 0.000 0.299 43 T C -0.906 173.723 174.700 -0.118 0.000 1.052 43 T CA -0.869 61.151 62.100 -0.134 0.000 0.996 43 T CB 1.496 70.259 68.868 -0.176 0.000 1.070 43 T HN 0.677 nan 8.240 nan 0.000 0.465 44 N N 0.883 119.487 118.700 -0.161 0.000 2.461 44 N HA 0.394 4.987 4.740 -0.243 0.000 0.284 44 N C -1.134 174.298 175.510 -0.131 0.000 1.049 44 N CA -0.687 52.301 53.050 -0.104 0.000 0.889 44 N CB 1.457 39.909 38.487 -0.059 0.000 1.365 44 N HN 0.563 nan 8.380 nan 0.000 0.499 45 R N 2.513 122.955 120.500 -0.097 0.000 2.207 45 R HA 0.381 4.575 4.340 -0.243 0.000 0.334 45 R C -0.444 175.826 176.300 -0.049 0.000 1.013 45 R CA -0.745 55.306 56.100 -0.082 0.000 0.858 45 R CB 0.499 30.762 30.300 -0.062 0.000 1.094 45 R HN 0.558 nan 8.270 nan 0.000 0.457 46 N N 0.735 119.410 118.700 -0.042 0.000 2.493 46 N HA 0.030 4.624 4.740 -0.243 0.000 0.275 46 N C 1.077 176.575 175.510 -0.019 0.000 1.186 46 N CA -0.082 52.950 53.050 -0.029 0.000 0.978 46 N CB 1.435 39.906 38.487 -0.028 0.000 1.184 46 N HN 0.530 nan 8.380 nan 0.000 0.487 47 T N -3.088 111.455 114.554 -0.017 0.000 3.072 47 T HA -0.116 4.088 4.350 -0.243 0.000 0.266 47 T C 0.723 175.416 174.700 -0.010 0.000 1.127 47 T CA 0.534 62.626 62.100 -0.012 0.000 1.107 47 T CB -0.179 68.681 68.868 -0.012 0.000 0.910 47 T HN 0.549 nan 8.240 nan 0.000 0.513 48 D N 0.771 121.163 120.400 -0.013 0.000 2.328 48 D HA 0.232 4.726 4.640 -0.243 0.000 0.226 48 D C 1.617 177.916 176.300 -0.002 0.000 1.066 48 D CA 0.403 54.396 54.000 -0.011 0.000 0.861 48 D CB -0.680 40.108 40.800 -0.021 0.000 0.912 48 D HN 0.530 nan 8.370 nan 0.000 0.521 49 G N 0.020 108.821 108.800 0.002 0.000 2.195 49 G HA2 -0.276 3.537 3.960 -0.243 0.000 0.246 49 G HA3 -0.276 3.537 3.960 -0.243 0.000 0.246 49 G C 0.409 175.324 174.900 0.026 0.000 0.984 49 G CA 0.410 45.518 45.100 0.014 0.000 0.633 49 G HN 0.840 nan 8.290 nan 0.000 0.525 50 S N -0.534 115.178 115.700 0.019 0.000 2.687 50 S HA 0.835 5.159 4.470 -0.243 0.000 0.283 50 S C -0.199 174.413 174.600 0.020 0.000 1.170 50 S CA 0.453 58.678 58.200 0.042 0.000 1.008 50 S CB 2.448 65.668 63.200 0.033 0.000 1.026 50 S HN 0.671 nan 8.310 nan 0.000 0.541 51 T N 1.454 116.034 114.554 0.044 0.000 2.893 51 T HA 0.472 4.676 4.350 -0.243 0.000 0.293 51 T C -1.716 172.907 174.700 -0.128 0.000 1.027 51 T CA -0.737 61.289 62.100 -0.122 0.000 0.988 51 T CB 1.428 70.113 68.868 -0.305 0.000 1.043 51 T HN 0.640 nan 8.240 nan 0.000 0.461 52 D N 1.709 121.982 120.400 -0.212 0.000 2.193 52 D HA 0.384 4.877 4.640 -0.243 0.000 0.244 52 D C -0.943 175.245 176.300 -0.186 0.000 1.064 52 D CA -0.029 53.934 54.000 -0.063 0.000 0.845 52 D CB 1.208 42.006 40.800 -0.003 0.000 1.148 52 D HN 0.423 nan 8.370 nan 0.000 0.464 53 Y N 0.411 120.765 120.300 0.090 0.000 2.409 53 Y HA 0.495 4.889 4.550 -0.261 0.000 0.343 53 Y C 1.122 177.071 175.900 0.082 0.000 0.973 53 Y CA -0.220 57.927 58.100 0.079 0.000 1.064 53 Y CB 2.172 40.680 38.460 0.079 0.000 1.207 53 Y HN 0.653 nan 8.280 nan 0.000 0.452 54 G N 1.997 110.922 108.800 0.208 0.000 2.725 54 G HA2 -0.292 3.521 3.960 -0.243 0.000 0.220 54 G HA3 -0.292 3.521 3.960 -0.243 0.000 0.220 54 G C 0.547 175.515 174.900 0.113 0.000 1.357 54 G CA -0.114 45.079 45.100 0.155 0.000 0.866 54 G HN 0.857 nan 8.290 nan 0.000 0.548 55 I N -0.311 120.310 120.570 0.085 0.000 2.454 55 I HA 0.028 4.052 4.170 -0.243 0.000 0.254 55 I C 1.946 178.082 176.117 0.031 0.000 1.156 55 I CA 1.472 62.804 61.300 0.054 0.000 1.433 55 I CB -0.132 37.876 38.000 0.013 0.000 1.082 55 I HN 0.372 nan 8.210 nan 0.000 0.432 56 L N 0.382 121.642 121.223 0.061 0.000 2.857 56 L HA 0.201 4.395 4.340 -0.243 0.000 0.249 56 L C 0.089 177.137 176.870 0.297 0.000 1.172 56 L CA -0.154 54.746 54.840 0.100 0.000 0.980 56 L CB 0.228 42.321 42.059 0.057 0.000 1.299 56 L HN 0.174 nan 8.230 nan 0.000 0.535 57 Q N 1.034 120.961 119.800 0.213 0.000 2.452 57 Q HA -0.181 4.013 4.340 -0.243 0.000 0.318 57 Q C -0.200 175.942 176.000 0.237 0.000 1.386 57 Q CA 0.958 56.881 55.803 0.201 0.000 0.872 57 Q CB -1.657 27.182 28.738 0.168 0.000 1.151 57 Q HN 0.500 nan 8.270 nan 0.000 0.417 58 I N 1.041 121.768 120.570 0.262 0.000 2.496 58 I HA 0.089 4.113 4.170 -0.243 0.000 0.285 58 I C 1.234 177.540 176.117 0.316 0.000 1.080 58 I CA -0.011 61.434 61.300 0.241 0.000 1.404 58 I CB 0.639 38.765 38.000 0.210 0.000 1.403 58 I HN 0.152 nan 8.210 nan 0.000 0.539 59 N N 3.619 122.524 118.700 0.343 0.000 2.498 59 N HA 0.057 4.650 4.740 -0.243 0.000 0.287 59 N C 0.857 176.572 175.510 0.341 0.000 1.097 59 N CA -0.164 53.070 53.050 0.306 0.000 0.973 59 N CB 1.486 40.080 38.487 0.179 0.000 1.153 59 N HN 0.689 nan 8.380 nan 0.000 0.472 60 S N 2.966 118.837 115.700 0.286 0.000 2.561 60 S HA -0.032 4.292 4.470 -0.243 0.000 0.225 60 S C 1.671 176.356 174.600 0.142 0.000 0.977 60 S CA 0.170 58.515 58.200 0.242 0.000 0.926 60 S CB 0.068 63.462 63.200 0.324 0.000 0.769 60 S HN 0.694 nan 8.310 nan 0.000 0.533 61 R N -0.582 119.981 120.500 0.105 0.000 2.075 61 R HA 0.041 4.235 4.340 -0.243 0.000 0.226 61 R C 1.452 177.848 176.300 0.159 0.000 1.114 61 R CA 1.330 57.487 56.100 0.094 0.000 0.972 61 R CB -0.134 30.188 30.300 0.037 0.000 0.869 61 R HN 0.514 nan 8.270 nan 0.000 0.437 62 W N -1.209 119.875 121.300 -0.360 0.000 2.640 62 W HA 0.188 4.697 4.660 -0.252 0.000 0.271 62 W C 1.243 177.298 176.519 -0.773 0.000 1.218 62 W CA -0.160 56.725 57.345 -0.767 0.000 1.382 62 W CB -0.523 28.118 29.460 -1.365 0.000 1.067 62 W HN 0.115 nan 8.180 nan 0.000 0.590 63 W N -0.850 120.578 121.300 0.215 0.000 2.792 63 W HA 0.184 4.738 4.660 -0.176 0.000 0.262 63 W C 0.786 177.342 176.519 0.062 0.000 1.212 63 W CA 0.430 57.846 57.345 0.120 0.000 1.433 63 W CB -0.351 29.177 29.460 0.113 0.000 1.004 63 W HN -0.342 nan 8.180 nan 0.000 0.608 64 c N -0.425 118.319 118.600 0.240 0.000 3.044 64 c HA 0.670 5.094 4.570 -0.243 0.000 0.315 64 c C -0.496 173.615 174.090 0.036 0.000 1.320 64 c CA -1.270 55.120 56.329 0.102 0.000 1.582 64 c CB 1.015 43.550 42.510 0.043 0.000 2.039 64 c HN 0.159 nan 8.230 nan 0.000 0.466 65 N N 0.970 119.663 118.700 -0.012 0.000 2.437 65 N HA 0.408 5.002 4.740 -0.243 0.000 0.259 65 N C -0.000 175.479 175.510 -0.051 0.000 0.983 65 N CA -0.113 52.927 53.050 -0.016 0.000 0.937 65 N CB 0.976 39.456 38.487 -0.012 0.000 1.122 65 N HN 0.859 nan 8.380 nan 0.000 0.499 66 D N 2.193 122.583 120.400 -0.017 0.000 2.431 66 D HA 0.189 4.683 4.640 -0.243 0.000 0.213 66 D C 1.077 177.393 176.300 0.026 0.000 1.130 66 D CA 0.163 54.157 54.000 -0.010 0.000 0.834 66 D CB -0.394 40.443 40.800 0.061 0.000 0.985 66 D HN 0.664 nan 8.370 nan 0.000 0.504 67 G N 1.237 110.050 108.800 0.021 0.000 2.168 67 G HA2 -0.385 3.429 3.960 -0.243 0.000 0.263 67 G HA3 -0.385 3.429 3.960 -0.243 0.000 0.263 67 G C 1.065 175.984 174.900 0.032 0.000 0.977 67 G CA 0.526 45.639 45.100 0.021 0.000 0.659 67 G HN 0.488 nan 8.290 nan 0.000 0.533 68 R N -0.767 119.762 120.500 0.048 0.000 2.531 68 R HA 0.174 4.368 4.340 -0.243 0.000 0.316 68 R C -0.112 176.217 176.300 0.049 0.000 0.955 68 R CA 0.291 56.420 56.100 0.048 0.000 1.120 68 R CB 0.774 31.111 30.300 0.061 0.000 1.361 68 R HN 0.282 nan 8.270 nan 0.000 0.534 69 T N 3.656 118.242 114.554 0.054 0.000 2.767 69 T HA 0.332 4.536 4.350 -0.243 0.000 0.284 69 T C -2.480 172.243 174.700 0.037 0.000 0.973 69 T CA -1.510 60.621 62.100 0.053 0.000 0.996 69 T CB 1.931 70.843 68.868 0.074 0.000 0.927 69 T HN -0.111 nan 8.240 nan 0.000 0.456 70 P HA 0.337 nan 4.420 nan 0.000 0.271 70 P C 0.964 178.282 177.300 0.029 0.000 1.216 70 P CA 0.216 63.330 63.100 0.023 0.000 0.776 70 P CB 0.367 32.078 31.700 0.018 0.000 0.881 71 G N 1.261 110.075 108.800 0.023 0.000 2.179 71 G HA2 -0.267 3.547 3.960 -0.243 0.000 0.257 71 G HA3 -0.267 3.547 3.960 -0.243 0.000 0.257 71 G C 0.417 175.333 174.900 0.027 0.000 1.010 71 G CA 0.281 45.396 45.100 0.026 0.000 0.736 71 G HN 0.810 nan 8.290 nan 0.000 0.513 72 S N -0.765 114.945 115.700 0.017 0.000 2.537 72 S HA 0.378 4.702 4.470 -0.243 0.000 0.286 72 S C 1.650 176.223 174.600 -0.044 0.000 1.299 72 S CA 0.609 58.813 58.200 0.008 0.000 1.067 72 S CB 0.525 63.732 63.200 0.012 0.000 0.864 72 S HN 0.505 nan 8.310 nan 0.000 0.494 73 R N 2.757 123.200 120.500 -0.095 0.000 2.279 73 R HA 0.163 4.357 4.340 -0.243 0.000 0.195 73 R C 0.282 176.495 176.300 -0.144 0.000 0.905 73 R CA 0.171 56.160 56.100 -0.185 0.000 1.044 73 R CB -0.194 29.863 30.300 -0.406 0.000 1.056 73 R HN 0.792 nan 8.270 nan 0.000 0.535 74 N N 1.554 120.201 118.700 -0.088 0.000 2.686 74 N HA -0.182 4.412 4.740 -0.243 0.000 0.261 74 N C 0.168 175.671 175.510 -0.012 0.000 1.001 74 N CA 0.251 53.288 53.050 -0.021 0.000 0.764 74 N CB -0.957 37.523 38.487 -0.012 0.000 0.898 74 N HN 0.289 nan 8.380 nan 0.000 0.544 75 L N -1.321 119.888 121.223 -0.024 0.000 2.395 75 L HA -0.044 4.150 4.340 -0.243 0.000 0.218 75 L C 1.956 178.938 176.870 0.187 0.000 1.130 75 L CA 0.700 55.558 54.840 0.030 0.000 0.826 75 L CB -0.109 41.901 42.059 -0.081 0.000 0.941 75 L HN 0.451 nan 8.230 nan 0.000 0.451 76 c N -0.239 118.515 118.600 0.257 0.000 2.562 76 c HA 0.104 4.528 4.570 -0.243 0.000 0.266 76 c C 1.335 175.482 174.090 0.096 0.000 1.382 76 c CA -0.451 55.991 56.329 0.188 0.000 1.742 76 c CB -1.593 41.037 42.510 0.200 0.000 1.812 76 c HN 0.718 nan 8.230 nan 0.000 0.559 77 N N 1.128 119.871 118.700 0.071 0.000 2.696 77 N HA -0.196 4.398 4.740 -0.243 0.000 0.256 77 N C -0.655 174.871 175.510 0.026 0.000 1.031 77 N CA 1.078 54.149 53.050 0.034 0.000 0.730 77 N CB -1.320 37.182 38.487 0.025 0.000 0.894 77 N HN 0.755 nan 8.380 nan 0.000 0.544 78 I N -3.674 116.912 120.570 0.026 0.000 2.913 78 I HA 0.681 4.705 4.170 -0.243 0.000 0.302 78 I C -2.656 173.452 176.117 -0.016 0.000 1.246 78 I CA -2.311 58.993 61.300 0.006 0.000 1.010 78 I CB 2.509 40.514 38.000 0.008 0.000 1.259 78 I HN -0.217 nan 8.210 nan 0.000 0.434 79 P HA 0.157 nan 4.420 nan 0.000 0.271 79 P C 0.432 177.656 177.300 -0.128 0.000 1.216 79 P CA -0.221 62.838 63.100 -0.068 0.000 0.776 79 P CB 1.104 32.771 31.700 -0.054 0.000 0.881 80 c N 1.417 119.872 118.600 -0.242 0.000 2.419 80 c HA -0.114 4.310 4.570 -0.243 0.000 0.281 80 c C 2.834 176.672 174.090 -0.420 0.000 1.336 80 c CA 1.670 57.707 56.329 -0.486 0.000 1.770 80 c CB -1.847 39.983 42.510 -1.132 0.000 1.929 80 c HN 0.702 nan 8.230 nan 0.000 0.509 81 S N 1.694 117.244 115.700 -0.251 0.000 2.442 81 S HA -0.056 4.268 4.470 -0.243 0.000 0.236 81 S C 1.851 176.422 174.600 -0.049 0.000 1.007 81 S CA 1.185 59.322 58.200 -0.105 0.000 0.965 81 S CB -0.422 62.752 63.200 -0.044 0.000 0.773 81 S HN 0.633 nan 8.310 nan 0.000 0.504 82 A N 1.623 124.409 122.820 -0.058 0.000 2.070 82 A HA 0.239 4.413 4.320 -0.243 0.000 0.220 82 A C 2.047 179.627 177.584 -0.007 0.000 1.159 82 A CA 0.900 52.924 52.037 -0.022 0.000 0.656 82 A CB -0.671 18.316 19.000 -0.021 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.857 120.361 121.223 -0.010 0.000 2.599 83 L HA 0.136 4.329 4.340 -0.243 0.000 0.230 83 L C 1.096 178.015 176.870 0.082 0.000 1.141 83 L CA 0.117 54.980 54.840 0.038 0.000 0.877 83 L CB -0.087 42.012 42.059 0.066 0.000 1.009 83 L HN 0.324 nan 8.230 nan 0.000 0.447 84 L N -0.645 120.625 121.223 0.079 0.000 2.700 84 L HA 0.158 4.352 4.340 -0.243 0.000 0.234 84 L C 1.092 178.007 176.870 0.076 0.000 1.156 84 L CA -0.270 54.633 54.840 0.104 0.000 0.946 84 L CB 0.000 42.136 42.059 0.128 0.000 1.216 84 L HN 0.212 nan 8.230 nan 0.000 0.493 85 S N -1.206 114.529 115.700 0.059 0.000 2.614 85 S HA 0.093 4.417 4.470 -0.243 0.000 0.265 85 S C 1.378 176.024 174.600 0.076 0.000 1.303 85 S CA -0.115 58.117 58.200 0.054 0.000 1.000 85 S CB 1.479 64.702 63.200 0.038 0.000 0.935 85 S HN 0.297 nan 8.310 nan 0.000 0.551 86 S N -0.579 115.160 115.700 0.067 0.000 2.453 86 S HA -0.065 4.259 4.470 -0.243 0.000 0.231 86 S C 0.367 175.050 174.600 0.138 0.000 1.005 86 S CA 0.627 58.876 58.200 0.082 0.000 0.949 86 S CB -0.706 62.501 63.200 0.011 0.000 0.774 86 S HN 0.864 nan 8.310 nan 0.000 0.510 87 D N 1.974 122.433 120.400 0.098 0.000 2.348 87 D HA 0.157 4.651 4.640 -0.243 0.000 0.253 87 D C 0.999 177.326 176.300 0.044 0.000 1.161 87 D CA -0.559 53.498 54.000 0.095 0.000 0.876 87 D CB 0.595 41.433 40.800 0.064 0.000 1.160 87 D HN 0.429 nan 8.370 nan 0.000 0.459 88 I N 0.583 121.134 120.570 -0.032 0.000 3.735 88 I HA 0.045 4.068 4.170 -0.243 0.000 0.310 88 I C 1.041 176.980 176.117 -0.297 0.000 1.270 88 I CA -0.288 60.900 61.300 -0.186 0.000 1.207 88 I CB -0.195 37.593 38.000 -0.352 0.000 1.013 88 I HN 0.158 nan 8.210 nan 0.000 0.452 89 T N 1.951 116.368 114.554 -0.229 0.000 2.684 89 T HA -0.182 4.022 4.350 -0.243 0.000 0.267 89 T C 2.152 176.776 174.700 -0.128 0.000 1.036 89 T CA 2.120 64.108 62.100 -0.186 0.000 1.148 89 T CB -0.211 68.689 68.868 0.053 0.000 0.863 89 T HN 0.639 nan 8.240 nan 0.000 0.436 90 A N 1.071 123.847 122.820 -0.074 0.000 1.930 90 A HA -0.067 4.107 4.320 -0.243 0.000 0.217 90 A C 2.614 180.159 177.584 -0.065 0.000 1.175 90 A CA 1.873 53.880 52.037 -0.049 0.000 0.627 90 A CB -0.754 18.233 19.000 -0.021 0.000 0.815 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.492 115.157 115.700 -0.085 0.000 2.368 91 S HA -0.108 4.216 4.470 -0.243 0.000 0.224 91 S C 1.889 176.406 174.600 -0.139 0.000 1.029 91 S CA 1.343 59.499 58.200 -0.074 0.000 0.988 91 S CB -0.389 62.771 63.200 -0.067 0.000 0.838 91 S HN 0.338 nan 8.310 nan 0.000 0.462 92 V N 2.961 122.729 119.914 -0.243 0.000 2.343 92 V HA -0.168 3.806 4.120 -0.243 0.000 0.247 92 V C 2.134 178.060 176.094 -0.279 0.000 1.051 92 V CA 1.556 63.656 62.300 -0.334 0.000 1.036 92 V CB -0.800 30.759 31.823 -0.439 0.000 0.654 92 V HN 0.405 nan 8.190 nan 0.000 0.451 93 N N -0.583 118.004 118.700 -0.187 0.000 2.104 93 N HA -0.190 4.404 4.740 -0.243 0.000 0.190 93 N C 1.839 177.284 175.510 -0.108 0.000 1.024 93 N CA 1.807 54.775 53.050 -0.137 0.000 0.853 93 N CB -0.867 37.578 38.487 -0.070 0.000 1.008 93 N HN 0.557 nan 8.380 nan 0.000 0.424 94 c N 0.698 119.252 118.600 -0.076 0.000 2.457 94 c HA 0.199 4.623 4.570 -0.243 0.000 0.278 94 c C 2.711 176.747 174.090 -0.090 0.000 1.309 94 c CA 0.830 57.133 56.329 -0.044 0.000 1.735 94 c CB -1.228 41.286 42.510 0.006 0.000 1.992 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.385 123.173 122.820 -0.053 0.000 1.933 95 A HA -0.180 3.994 4.320 -0.243 0.000 0.218 95 A C 2.206 179.807 177.584 0.029 0.000 1.175 95 A CA 1.769 53.868 52.037 0.104 0.000 0.628 95 A CB -0.550 18.474 19.000 0.040 0.000 0.814 95 A HN 0.756 nan 8.150 nan 0.000 0.444 96 K N -0.512 119.762 120.400 -0.209 0.000 2.057 96 K HA -0.170 4.004 4.320 -0.243 0.000 0.207 96 K C 2.166 178.789 176.600 0.037 0.000 1.049 96 K CA 1.663 57.781 56.287 -0.282 0.000 0.931 96 K CB -0.126 32.046 32.500 -0.547 0.000 0.714 96 K HN 0.415 nan 8.250 nan 0.000 0.440 97 K N 1.500 121.891 120.400 -0.015 0.000 2.097 97 K HA -0.080 4.094 4.320 -0.243 0.000 0.206 97 K C 1.829 178.412 176.600 -0.029 0.000 1.049 97 K CA 1.061 57.370 56.287 0.037 0.000 0.933 97 K CB -0.070 32.465 32.500 0.058 0.000 0.717 97 K HN 0.053 nan 8.250 nan 0.000 0.442 98 I N -0.026 120.367 120.570 -0.295 0.000 2.226 98 I HA -0.272 3.752 4.170 -0.243 0.000 0.245 98 I C 1.989 178.036 176.117 -0.117 0.000 1.100 98 I CA 0.982 61.916 61.300 -0.611 0.000 1.374 98 I CB -0.203 37.209 38.000 -0.980 0.000 1.057 98 I HN -0.003 nan 8.210 nan 0.000 0.413 99 V N 0.034 120.014 119.914 0.110 0.000 2.358 99 V HA -0.230 3.744 4.120 -0.243 0.000 0.246 99 V C 2.431 178.651 176.094 0.210 0.000 1.047 99 V CA 2.011 64.446 62.300 0.226 0.000 1.035 99 V CB -0.491 31.610 31.823 0.463 0.000 0.658 99 V HN 0.360 nan 8.190 nan 0.000 0.452 100 S N -0.456 115.384 115.700 0.233 0.000 2.469 100 S HA -0.148 4.176 4.470 -0.243 0.000 0.238 100 S C 1.264 175.955 174.600 0.151 0.000 0.998 100 S CA 1.002 59.312 58.200 0.183 0.000 0.957 100 S CB -0.299 63.020 63.200 0.200 0.000 0.764 100 S HN 0.540 nan 8.310 nan 0.000 0.514 101 D N 1.036 121.544 120.400 0.179 0.000 2.434 101 D HA 0.313 4.807 4.640 -0.243 0.000 0.232 101 D C 0.753 177.166 176.300 0.189 0.000 1.166 101 D CA 0.053 54.174 54.000 0.202 0.000 0.830 101 D CB -0.335 40.673 40.800 0.348 0.000 0.960 101 D HN 0.356 nan 8.370 nan 0.000 0.497 102 G N 1.920 110.811 108.800 0.150 0.000 2.422 102 G HA2 -0.306 3.508 3.960 -0.243 0.000 0.290 102 G HA3 -0.306 3.508 3.960 -0.243 0.000 0.290 102 G C 0.552 175.537 174.900 0.142 0.000 1.059 102 G CA 0.493 45.670 45.100 0.129 0.000 1.242 102 G HN 0.513 nan 8.290 nan 0.000 0.520 103 N N -0.796 117.981 118.700 0.129 0.000 2.026 103 N HA 0.477 5.071 4.740 -0.243 0.000 0.239 103 N C 1.306 176.862 175.510 0.076 0.000 1.283 103 N CA 1.037 54.150 53.050 0.105 0.000 0.816 103 N CB 0.167 38.719 38.487 0.107 0.000 1.263 103 N HN 1.957 nan 8.380 nan 0.000 0.470 104 G N 1.070 109.918 108.800 0.080 0.000 2.698 104 G HA2 -0.255 3.559 3.960 -0.243 0.000 0.225 104 G HA3 -0.255 3.559 3.960 -0.243 0.000 0.225 104 G C 0.210 174.985 174.900 -0.208 0.000 1.345 104 G CA 0.003 45.139 45.100 0.060 0.000 0.871 104 G HN 0.107 nan 8.290 nan 0.000 0.540 105 M N 0.517 119.711 119.600 -0.678 0.000 2.619 105 M HA 0.046 4.380 4.480 -0.243 0.000 0.251 105 M C 2.084 178.178 176.300 -0.344 0.000 1.106 105 M CA 0.473 55.220 55.300 -0.921 0.000 1.086 105 M CB -0.386 30.741 32.600 -2.456 0.000 1.465 105 M HN 0.588 nan 8.290 nan 0.000 0.506 106 N N 0.702 119.354 118.700 -0.079 0.000 2.519 106 N HA -0.093 4.500 4.740 -0.243 0.000 0.186 106 N C 1.573 177.119 175.510 0.060 0.000 1.062 106 N CA 0.564 53.727 53.050 0.189 0.000 0.910 106 N CB 0.148 38.742 38.487 0.179 0.000 0.958 106 N HN 0.325 nan 8.380 nan 0.000 0.445 107 A N 0.436 123.190 122.820 -0.110 0.000 2.076 107 A HA -0.121 4.053 4.320 -0.243 0.000 0.220 107 A C 0.453 177.766 177.584 -0.451 0.000 1.160 107 A CA 0.691 52.512 52.037 -0.360 0.000 0.653 107 A CB -0.124 18.448 19.000 -0.713 0.000 0.801 107 A HN 0.348 nan 8.150 nan 0.000 0.455 108 W N -0.411 120.872 121.300 -0.029 0.000 2.291 108 W HA 0.374 5.047 4.660 0.022 0.000 0.312 108 W C 1.057 177.628 176.519 0.087 0.000 1.061 108 W CA -0.825 56.530 57.345 0.017 0.000 1.296 108 W CB 1.182 30.641 29.460 -0.002 0.000 1.223 108 W HN 0.016 nan 8.180 nan 0.000 0.421 109 V N 4.810 124.836 119.914 0.187 0.000 2.332 109 V HA -0.314 3.660 4.120 -0.243 0.000 0.248 109 V C 2.011 178.181 176.094 0.127 0.000 1.055 109 V CA 3.053 65.425 62.300 0.121 0.000 1.038 109 V CB -0.340 31.514 31.823 0.051 0.000 0.651 109 V HN 0.619 nan 8.190 nan 0.000 0.450 110 A N -1.231 121.687 122.820 0.164 0.000 1.933 110 A HA -0.254 3.920 4.320 -0.243 0.000 0.218 110 A C 1.930 179.571 177.584 0.096 0.000 1.175 110 A CA 1.842 53.942 52.037 0.104 0.000 0.628 110 A CB -1.071 18.021 19.000 0.154 0.000 0.814 110 A HN 0.861 nan 8.150 nan 0.000 0.444 111 W N 0.676 121.995 121.300 0.030 0.000 2.333 111 W HA -0.220 4.295 4.660 -0.242 0.000 0.316 111 W C 2.452 178.953 176.519 -0.030 0.000 1.215 111 W CA 2.292 59.619 57.345 -0.030 0.000 1.278 111 W CB -0.229 29.195 29.460 -0.061 0.000 1.154 111 W HN 0.299 nan 8.180 nan 0.000 0.486 112 R N 0.159 120.735 120.500 0.127 0.000 2.096 112 R HA -0.177 4.017 4.340 -0.243 0.000 0.235 112 R C 1.683 177.837 176.300 -0.243 0.000 1.127 112 R CA 1.936 57.968 56.100 -0.113 0.000 0.968 112 R CB -0.502 29.879 30.300 0.135 0.000 0.861 112 R HN 0.185 nan 8.270 nan 0.000 0.440 113 N N -0.046 118.551 118.700 -0.171 0.000 2.368 113 N HA -0.017 4.577 4.740 -0.243 0.000 0.176 113 N C 0.912 176.252 175.510 -0.282 0.000 1.021 113 N CA 0.909 53.844 53.050 -0.191 0.000 0.888 113 N CB 0.237 38.642 38.487 -0.136 0.000 0.995 113 N HN 0.263 nan 8.380 nan 0.000 0.437 114 R N -1.338 118.945 120.500 -0.363 0.000 2.509 114 R HA 0.345 4.539 4.340 -0.243 0.000 0.297 114 R C 0.575 176.648 176.300 -0.378 0.000 0.951 114 R CA 0.062 55.866 56.100 -0.493 0.000 1.103 114 R CB 0.506 30.227 30.300 -0.965 0.000 1.283 114 R HN 0.161 nan 8.270 nan 0.000 0.534 115 c N 0.332 118.677 118.600 -0.425 0.000 2.683 115 c HA 0.184 4.608 4.570 -0.243 0.000 0.491 115 c C 1.048 174.811 174.090 -0.544 0.000 1.342 115 c CA -0.418 55.681 56.329 -0.383 0.000 2.476 115 c CB 0.272 42.517 42.510 -0.442 0.000 3.150 115 c HN 0.244 nan 8.230 nan 0.000 0.551 116 K N 1.420 121.234 120.400 -0.976 0.000 2.472 116 K HA 0.314 4.488 4.320 -0.243 0.000 0.280 116 K C 1.069 177.459 176.600 -0.349 0.000 1.028 116 K CA 1.301 57.105 56.287 -0.806 0.000 1.045 116 K CB -0.147 31.788 32.500 -0.942 0.000 0.902 116 K HN 0.655 nan 8.250 nan 0.000 0.478 117 G N 2.529 111.216 108.800 -0.189 0.000 2.143 117 G HA2 -0.272 3.542 3.960 -0.243 0.000 0.248 117 G HA3 -0.272 3.542 3.960 -0.243 0.000 0.248 117 G C 0.060 174.923 174.900 -0.061 0.000 0.991 117 G CA 0.670 45.713 45.100 -0.096 0.000 0.689 117 G HN 0.867 nan 8.290 nan 0.000 0.522 118 T N -2.960 111.567 114.554 -0.044 0.000 2.910 118 T HA 0.586 4.790 4.350 -0.243 0.000 0.287 118 T C -0.479 174.259 174.700 0.064 0.000 1.050 118 T CA 0.085 62.194 62.100 0.015 0.000 1.011 118 T CB 2.293 71.192 68.868 0.053 0.000 1.195 118 T HN 0.124 nan 8.240 nan 0.000 0.540 119 D N 1.256 121.699 120.400 0.071 0.000 2.435 119 D HA 0.183 4.676 4.640 -0.243 0.000 0.230 119 D C 1.512 177.898 176.300 0.144 0.000 1.215 119 D CA -0.542 53.502 54.000 0.073 0.000 0.947 119 D CB 0.117 40.930 40.800 0.022 0.000 1.048 119 D HN 0.524 nan 8.370 nan 0.000 0.512 120 V N 1.687 121.729 119.914 0.213 0.000 3.041 120 V HA -0.090 3.884 4.120 -0.243 0.000 0.260 120 V C 1.990 178.289 176.094 0.342 0.000 1.105 120 V CA 0.673 63.206 62.300 0.388 0.000 1.125 120 V CB -0.407 31.616 31.823 0.334 0.000 0.730 120 V HN 0.456 nan 8.190 nan 0.000 0.479 121 Q N 1.120 121.035 119.800 0.191 0.000 2.297 121 Q HA -0.159 4.034 4.340 -0.243 0.000 0.208 121 Q C 2.197 178.250 176.000 0.090 0.000 0.981 121 Q CA 1.825 57.713 55.803 0.142 0.000 0.876 121 Q CB -0.248 28.544 28.738 0.090 0.000 0.921 121 Q HN 0.761 nan 8.270 nan 0.000 0.446 122 A N -0.491 122.329 122.820 -0.000 0.000 2.024 122 A HA -0.177 3.997 4.320 -0.243 0.000 0.220 122 A C 1.529 178.996 177.584 -0.195 0.000 1.164 122 A CA 1.047 52.986 52.037 -0.162 0.000 0.643 122 A CB -1.088 17.719 19.000 -0.323 0.000 0.806 122 A HN 0.558 nan 8.150 nan 0.000 0.451 123 W N -0.062 121.286 121.300 0.080 0.000 2.611 123 W HA 0.081 4.620 4.660 -0.202 0.000 0.251 123 W C 1.571 178.134 176.519 0.072 0.000 1.265 123 W CA 0.853 58.253 57.345 0.091 0.000 1.295 123 W CB -0.122 29.408 29.460 0.117 0.000 1.129 123 W HN 0.523 nan 8.180 nan 0.000 0.630 124 I N -2.540 118.163 120.570 0.222 0.000 4.147 124 I HA 0.339 4.363 4.170 -0.243 0.000 0.329 124 I C 0.910 177.076 176.117 0.081 0.000 1.424 124 I CA -0.635 60.754 61.300 0.148 0.000 1.127 124 I CB -0.261 37.826 38.000 0.144 0.000 1.128 124 I HN -0.323 nan 8.210 nan 0.000 0.417 125 R N 2.249 122.779 120.500 0.050 0.000 2.449 125 R HA 0.347 4.541 4.340 -0.243 0.000 0.296 125 R C 1.187 177.496 176.300 0.014 0.000 1.047 125 R CA 1.418 57.530 56.100 0.019 0.000 1.018 125 R CB 0.310 30.602 30.300 -0.013 0.000 0.962 125 R HN 0.592 nan 8.270 nan 0.000 0.428 126 G N 2.727 111.537 108.800 0.016 0.000 2.195 126 G HA2 -0.278 3.536 3.960 -0.243 0.000 0.246 126 G HA3 -0.278 3.536 3.960 -0.243 0.000 0.246 126 G C 0.002 174.913 174.900 0.019 0.000 0.984 126 G CA 0.020 45.127 45.100 0.012 0.000 0.633 126 G HN 0.667 nan 8.290 nan 0.000 0.525 127 c N 1.906 120.522 118.600 0.028 0.000 2.398 127 c HA 0.702 5.126 4.570 -0.243 0.000 0.364 127 c C 0.975 175.080 174.090 0.024 0.000 1.219 127 c CA -0.943 55.403 56.329 0.028 0.000 2.312 127 c CB 0.821 43.355 42.510 0.039 0.000 2.428 127 c HN 0.479 nan 8.230 nan 0.000 0.564 128 R N 2.310 122.822 120.500 0.020 0.000 2.234 128 R HA 0.624 4.817 4.340 -0.243 0.000 0.324 128 R C -0.800 175.511 176.300 0.018 0.000 1.054 128 R CA -0.034 56.076 56.100 0.017 0.000 0.912 128 R CB 0.334 30.642 30.300 0.012 0.000 1.030 128 R HN 0.615 nan 8.270 nan 0.000 0.455 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.194 4.340 -0.243 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502