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 3m18_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGc 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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 2 V N 5.268 125.181 119.914 -0.000 0.000 2.333 2 V HA 0.404 5.047 4.120 0.872 0.000 0.274 2 V C -0.242 175.881 176.094 0.049 0.000 1.028 2 V CA -0.513 61.844 62.300 0.095 0.000 0.851 2 V CB 0.269 32.148 31.823 0.092 0.000 1.000 2 V HN 0.554 nan 8.190 nan 0.000 0.456 3 F N 2.810 122.781 119.950 0.035 0.000 2.459 3 F HA 0.527 5.037 4.527 -0.028 0.000 0.346 3 F C 1.322 177.055 175.800 -0.112 0.000 1.128 3 F CA 0.551 58.508 58.000 -0.071 0.000 1.268 3 F CB 0.789 39.685 39.000 -0.174 0.000 1.161 3 F HN 0.550 nan 8.300 nan 0.000 0.583 4 G N 2.082 110.900 108.800 0.031 0.000 2.537 4 G HA2 0.201 4.683 3.960 0.872 0.000 0.273 4 G HA3 0.201 4.683 3.960 0.872 0.000 0.273 4 G C 0.808 175.564 174.900 -0.240 0.000 1.189 4 G CA -0.579 44.505 45.100 -0.026 0.000 0.881 4 G HN 0.780 nan 8.290 nan 0.000 0.535 5 R N -0.126 120.237 120.500 -0.229 0.000 2.082 5 R HA -0.142 4.721 4.340 0.872 0.000 0.234 5 R C 2.417 178.618 176.300 -0.164 0.000 1.136 5 R CA 2.270 58.179 56.100 -0.319 0.000 0.935 5 R CB -0.754 29.639 30.300 0.155 0.000 0.842 5 R HN 0.537 nan 8.270 nan 0.000 0.430 6 c N 0.719 119.297 118.600 -0.037 0.000 2.425 6 c HA -0.040 5.053 4.570 0.872 0.000 0.277 6 c C 2.561 176.647 174.090 -0.007 0.000 1.280 6 c CA 0.764 57.090 56.329 -0.005 0.000 1.744 6 c CB -0.865 41.655 42.510 0.016 0.000 1.989 6 c HN 0.649 nan 8.230 nan 0.000 0.491 7 E N 0.403 120.607 120.200 0.007 0.000 2.085 7 E HA -0.257 4.616 4.350 0.872 0.000 0.194 7 E C 2.010 178.685 176.600 0.125 0.000 0.994 7 E CA 1.228 57.678 56.400 0.084 0.000 0.801 7 E CB -0.152 29.613 29.700 0.109 0.000 0.743 7 E HN 0.549 nan 8.360 nan 0.000 0.453 8 L N 0.454 121.665 121.223 -0.020 0.000 2.131 8 L HA 0.028 4.891 4.340 0.872 0.000 0.206 8 L C 2.227 178.981 176.870 -0.192 0.000 1.087 8 L CA 1.853 56.522 54.840 -0.285 0.000 0.767 8 L CB -0.551 41.162 42.059 -0.577 0.000 0.917 8 L HN 0.118 nan 8.230 nan 0.000 0.441 9 A N -0.155 122.599 122.820 -0.111 0.000 1.908 9 A HA -0.196 4.647 4.320 0.872 0.000 0.218 9 A C 2.465 180.036 177.584 -0.021 0.000 1.181 9 A CA 2.043 54.062 52.037 -0.031 0.000 0.627 9 A CB -1.242 17.773 19.000 0.026 0.000 0.818 9 A HN 0.568 nan 8.150 nan 0.000 0.445 10 A N -0.333 122.482 122.820 -0.009 0.000 1.902 10 A HA 0.148 4.991 4.320 0.872 0.000 0.217 10 A C 2.509 180.093 177.584 0.000 0.000 1.181 10 A CA 2.210 54.250 52.037 0.004 0.000 0.623 10 A CB -0.992 18.020 19.000 0.020 0.000 0.818 10 A HN 1.091 nan 8.150 nan 0.000 0.443 11 A N -0.751 122.075 122.820 0.009 0.000 1.898 11 A HA -0.049 4.794 4.320 0.872 0.000 0.216 11 A C 2.254 179.865 177.584 0.045 0.000 1.181 11 A CA 1.684 53.753 52.037 0.053 0.000 0.620 11 A CB -0.493 18.541 19.000 0.056 0.000 0.819 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.881 118.676 119.600 -0.071 0.000 2.175 12 M HA -0.118 4.885 4.480 0.872 0.000 0.264 12 M C 2.257 178.503 176.300 -0.090 0.000 1.063 12 M CA 1.778 57.008 55.300 -0.117 0.000 1.119 12 M CB -0.246 32.261 32.600 -0.155 0.000 1.377 12 M HN 0.466 nan 8.290 nan 0.000 0.415 13 K N 0.647 121.017 120.400 -0.051 0.000 2.057 13 K HA -0.204 4.639 4.320 0.872 0.000 0.207 13 K C 2.112 178.671 176.600 -0.068 0.000 1.049 13 K CA 1.442 57.705 56.287 -0.041 0.000 0.931 13 K CB -0.093 32.400 32.500 -0.012 0.000 0.714 13 K HN 0.156 nan 8.250 nan 0.000 0.440 14 R N -0.149 120.295 120.500 -0.093 0.000 2.091 14 R HA -0.154 4.709 4.340 0.872 0.000 0.238 14 R C 1.484 177.599 176.300 -0.309 0.000 1.136 14 R CA 1.701 57.684 56.100 -0.195 0.000 0.959 14 R CB -0.186 29.976 30.300 -0.230 0.000 0.856 14 R HN 0.411 nan 8.270 nan 0.000 0.437 15 H N -1.224 117.776 119.070 -0.118 0.000 2.536 15 H HA 0.136 5.209 4.556 0.861 0.000 0.276 15 H C 0.750 175.964 175.328 -0.191 0.000 1.019 15 H CA 0.821 56.777 56.048 -0.154 0.000 1.159 15 H CB 0.665 30.315 29.762 -0.187 0.000 1.373 15 H HN 0.611 nan 8.280 nan 0.000 0.584 16 G N 1.187 109.932 108.800 -0.091 0.000 2.137 16 G HA2 -0.259 4.224 3.960 0.872 0.000 0.237 16 G HA3 -0.259 4.224 3.960 0.872 0.000 0.237 16 G C 1.033 175.858 174.900 -0.125 0.000 1.002 16 G CA 0.316 45.372 45.100 -0.073 0.000 0.702 16 G HN 0.426 nan 8.290 nan 0.000 0.515 17 L N -0.260 120.808 121.223 -0.259 0.000 2.341 17 L HA 0.163 5.026 4.340 0.872 0.000 0.214 17 L C 1.358 178.164 176.870 -0.106 0.000 1.115 17 L CA 0.304 54.854 54.840 -0.483 0.000 0.820 17 L CB -0.035 41.411 42.059 -1.021 0.000 0.944 17 L HN 0.244 nan 8.230 nan 0.000 0.452 18 D N 1.460 121.874 120.400 0.023 0.000 2.426 18 D HA -0.108 5.055 4.640 0.872 0.000 0.261 18 D C 0.942 177.350 176.300 0.181 0.000 1.245 18 D CA 0.685 54.771 54.000 0.144 0.000 0.917 18 D CB -0.108 40.749 40.800 0.095 0.000 1.123 18 D HN 0.184 nan 8.370 nan 0.000 0.508 19 N N 2.849 121.706 118.700 0.261 0.000 2.878 19 N HA -0.307 4.956 4.740 0.872 0.000 0.247 19 N C -0.792 174.864 175.510 0.243 0.000 1.021 19 N CA 0.032 53.211 53.050 0.215 0.000 0.873 19 N CB -1.250 37.304 38.487 0.111 0.000 1.128 19 N HN 0.518 nan 8.380 nan 0.000 0.571 20 Y N 2.252 122.684 120.300 0.221 0.000 2.650 20 Y HA 0.023 5.102 4.550 0.881 0.000 0.331 20 Y C 1.204 177.300 175.900 0.327 0.000 1.165 20 Y CA 0.797 59.009 58.100 0.187 0.000 1.473 20 Y CB 0.350 38.828 38.460 0.031 0.000 1.224 20 Y HN 0.094 nan 8.280 nan 0.000 0.533 21 R N 3.689 124.125 120.500 -0.107 0.000 3.863 21 R HA -0.216 4.647 4.340 0.872 0.000 0.313 21 R C 0.990 177.349 176.300 0.099 0.000 1.202 21 R CA 1.025 57.162 56.100 0.061 0.000 0.852 21 R CB -2.207 28.276 30.300 0.306 0.000 1.292 21 R HN 1.429 nan 8.270 nan 0.000 0.519 22 G N -1.617 107.206 108.800 0.038 0.000 2.175 22 G HA2 -0.361 4.121 3.960 0.872 0.000 0.244 22 G HA3 -0.361 4.121 3.960 0.872 0.000 0.244 22 G C -0.241 174.558 174.900 -0.169 0.000 0.982 22 G CA 0.323 45.366 45.100 -0.095 0.000 0.641 22 G HN 0.330 nan 8.290 nan 0.000 0.527 23 Y N 2.688 123.087 120.300 0.166 0.000 2.454 23 Y HA 0.522 5.596 4.550 0.872 0.000 0.345 23 Y C 1.290 177.331 175.900 0.235 0.000 0.970 23 Y CA -0.244 57.931 58.100 0.125 0.000 1.204 23 Y CB 1.026 39.436 38.460 -0.083 0.000 1.122 23 Y HN 0.387 nan 8.280 nan 0.000 0.514 24 S N 2.289 118.138 115.700 0.248 0.000 2.560 24 S HA -0.080 4.913 4.470 0.872 0.000 0.276 24 S C 1.276 176.082 174.600 0.342 0.000 1.350 24 S CA -0.701 57.648 58.200 0.249 0.000 1.024 24 S CB 0.673 63.975 63.200 0.171 0.000 0.864 24 S HN 0.762 nan 8.310 nan 0.000 0.536 25 L N 3.047 124.457 121.223 0.310 0.000 2.051 25 L HA -0.020 4.843 4.340 0.872 0.000 0.214 25 L C 2.521 179.567 176.870 0.293 0.000 1.076 25 L CA 2.581 57.612 54.840 0.318 0.000 0.758 25 L CB -1.611 40.561 42.059 0.189 0.000 0.890 25 L HN 1.026 nan 8.230 nan 0.000 0.433 26 G N -1.340 107.610 108.800 0.250 0.000 2.469 26 G HA2 -0.377 4.106 3.960 0.872 0.000 0.220 26 G HA3 -0.377 4.106 3.960 0.872 0.000 0.220 26 G C 1.420 176.453 174.900 0.222 0.000 1.136 26 G CA 1.175 46.441 45.100 0.277 0.000 0.759 26 G HN 0.563 nan 8.290 nan 0.000 0.562 27 N N -0.311 118.483 118.700 0.157 0.000 2.149 27 N HA -0.126 5.137 4.740 0.872 0.000 0.188 27 N C 1.857 177.230 175.510 -0.228 0.000 1.019 27 N CA 1.506 54.580 53.050 0.040 0.000 0.857 27 N CB -0.230 38.208 38.487 -0.083 0.000 0.997 27 N HN 0.645 nan 8.380 nan 0.000 0.426 28 W N 0.055 121.306 121.300 -0.081 0.000 2.453 28 W HA 0.046 5.232 4.660 0.876 0.000 0.289 28 W C 2.049 178.456 176.519 -0.187 0.000 1.215 28 W CA 0.018 57.216 57.345 -0.245 0.000 1.297 28 W CB -0.543 28.782 29.460 -0.225 0.000 1.113 28 W HN -0.153 nan 8.180 nan 0.000 0.551 29 V N -0.268 119.724 119.914 0.129 0.000 2.261 29 V HA -0.356 4.287 4.120 0.872 0.000 0.246 29 V C 2.211 178.246 176.094 -0.097 0.000 1.047 29 V CA 1.795 64.151 62.300 0.093 0.000 1.015 29 V CB -1.362 30.576 31.823 0.191 0.000 0.642 29 V HN 0.397 nan 8.190 nan 0.000 0.446 30 c N 0.367 118.761 118.600 -0.343 0.000 2.398 30 c HA -0.207 4.886 4.570 0.872 0.000 0.276 30 c C 3.115 177.053 174.090 -0.253 0.000 1.222 30 c CA 1.083 56.977 56.329 -0.724 0.000 1.746 30 c CB -1.309 40.908 42.510 -0.488 0.000 2.039 30 c HN 0.611 nan 8.230 nan 0.000 0.470 31 A N 0.394 123.171 122.820 -0.072 0.000 1.873 31 A HA -0.028 4.815 4.320 0.872 0.000 0.218 31 A C 2.503 180.006 177.584 -0.135 0.000 1.193 31 A CA 2.729 54.729 52.037 -0.062 0.000 0.629 31 A CB -1.365 17.392 19.000 -0.404 0.000 0.826 31 A HN 0.934 nan 8.150 nan 0.000 0.447 32 A N -0.401 122.329 122.820 -0.150 0.000 1.940 32 A HA -0.181 4.662 4.320 0.872 0.000 0.219 32 A C 2.061 179.495 177.584 -0.250 0.000 1.176 32 A CA 2.512 54.501 52.037 -0.080 0.000 0.631 32 A CB -0.422 18.624 19.000 0.076 0.000 0.814 32 A HN 0.511 nan 8.150 nan 0.000 0.446 33 K N -0.504 119.544 120.400 -0.588 0.000 2.002 33 K HA -0.084 4.759 4.320 0.872 0.000 0.209 33 K C 1.262 177.238 176.600 -1.040 0.000 1.048 33 K CA 1.942 57.407 56.287 -1.370 0.000 0.930 33 K CB -0.617 30.764 32.500 -1.866 0.000 0.714 33 K HN 0.399 nan 8.250 nan 0.000 0.438 34 F N 0.961 120.695 119.950 -0.360 0.000 2.664 34 F HA 0.157 5.211 4.527 0.879 0.000 0.296 34 F C 2.035 177.778 175.800 -0.096 0.000 1.125 34 F CA 0.372 58.255 58.000 -0.194 0.000 1.444 34 F CB 0.047 38.958 39.000 -0.148 0.000 1.114 34 F HN 0.037 nan 8.300 nan 0.000 0.576 35 E N -0.060 120.163 120.200 0.038 0.000 2.076 35 E HA -0.073 4.800 4.350 0.872 0.000 0.190 35 E C 1.912 178.525 176.600 0.021 0.000 0.979 35 E CA 1.673 58.119 56.400 0.077 0.000 0.807 35 E CB -0.336 29.440 29.700 0.126 0.000 0.761 35 E HN 0.404 nan 8.360 nan 0.000 0.454 36 S N -0.716 114.956 115.700 -0.047 0.000 2.787 36 S HA 0.108 5.101 4.470 0.872 0.000 0.255 36 S C 0.459 175.016 174.600 -0.073 0.000 1.051 36 S CA 0.052 58.239 58.200 -0.022 0.000 1.124 36 S CB 0.237 63.457 63.200 0.032 0.000 1.104 36 S HN 0.048 nan 8.310 nan 0.000 0.623 37 N N 1.190 119.754 118.700 -0.226 0.000 2.735 37 N HA -0.217 5.046 4.740 0.872 0.000 0.248 37 N C -0.446 174.949 175.510 -0.191 0.000 1.083 37 N CA 0.873 53.719 53.050 -0.340 0.000 0.703 37 N CB -2.339 36.047 38.487 -0.168 0.000 1.005 37 N HN 0.541 nan 8.380 nan 0.000 0.550 38 F N -3.461 116.448 119.950 -0.069 0.000 3.006 38 F HA -0.269 4.790 4.527 0.887 0.000 0.289 38 F C 0.859 176.711 175.800 0.087 0.000 0.772 38 F CA 0.685 58.687 58.000 0.002 0.000 1.162 38 F CB -2.024 37.007 39.000 0.051 0.000 1.382 38 F HN 0.399 nan 8.300 nan 0.000 0.406 39 N N 0.955 119.775 118.700 0.201 0.000 2.462 39 N HA 0.201 5.464 4.740 0.872 0.000 0.242 39 N C 1.289 176.890 175.510 0.151 0.000 1.010 39 N CA 0.765 53.913 53.050 0.164 0.000 0.939 39 N CB 1.188 39.731 38.487 0.093 0.000 1.127 39 N HN 0.254 nan 8.380 nan 0.000 0.509 40 T N 0.932 115.600 114.554 0.190 0.000 2.946 40 T HA -0.155 4.718 4.350 0.872 0.000 0.271 40 T C 0.951 175.722 174.700 0.119 0.000 1.104 40 T CA 1.323 63.519 62.100 0.160 0.000 1.114 40 T CB 0.005 68.989 68.868 0.192 0.000 0.867 40 T HN 0.589 nan 8.240 nan 0.000 0.513 41 Q N 0.382 120.243 119.800 0.100 0.000 2.247 41 Q HA 0.529 5.392 4.340 0.872 0.000 0.211 41 Q C 0.804 176.845 176.000 0.069 0.000 0.861 41 Q CA -0.217 55.638 55.803 0.087 0.000 0.949 41 Q CB 0.530 29.310 28.738 0.069 0.000 1.115 41 Q HN 0.664 nan 8.270 nan 0.000 0.507 42 A N 1.767 124.622 122.820 0.059 0.000 2.540 42 A HA 0.285 5.128 4.320 0.872 0.000 0.239 42 A C 0.461 178.043 177.584 -0.002 0.000 1.061 42 A CA 0.431 52.484 52.037 0.027 0.000 0.758 42 A CB 0.064 19.081 19.000 0.029 0.000 0.991 42 A HN 0.243 nan 8.150 nan 0.000 0.502 43 T N 0.211 114.733 114.554 -0.054 0.000 2.906 43 T HA 0.701 5.574 4.350 0.872 0.000 0.295 43 T C -0.899 173.721 174.700 -0.134 0.000 1.075 43 T CA -1.108 60.893 62.100 -0.165 0.000 1.005 43 T CB 1.638 70.337 68.868 -0.282 0.000 1.136 43 T HN 0.574 nan 8.240 nan 0.000 0.498 44 N N 1.255 119.852 118.700 -0.171 0.000 2.454 44 N HA 0.286 5.549 4.740 0.872 0.000 0.291 44 N C -0.977 174.456 175.510 -0.128 0.000 1.079 44 N CA -0.747 52.239 53.050 -0.107 0.000 0.893 44 N CB 2.571 41.028 38.487 -0.050 0.000 1.512 44 N HN 0.445 nan 8.380 nan 0.000 0.497 45 R N 1.482 121.921 120.500 -0.101 0.000 2.543 45 R HA 0.273 5.136 4.340 0.872 0.000 0.277 45 R C -0.184 176.087 176.300 -0.047 0.000 1.074 45 R CA -0.094 55.959 56.100 -0.078 0.000 1.076 45 R CB 0.474 30.739 30.300 -0.058 0.000 0.993 45 R HN 0.550 nan 8.270 nan 0.000 0.459 46 N N 0.102 118.778 118.700 -0.041 0.000 2.459 46 N HA 0.175 5.438 4.740 0.872 0.000 0.288 46 N C 0.771 176.266 175.510 -0.026 0.000 1.186 46 N CA -0.422 52.612 53.050 -0.027 0.000 0.917 46 N CB 1.221 39.693 38.487 -0.025 0.000 1.219 46 N HN 0.335 nan 8.380 nan 0.000 0.525 47 T N -0.194 114.349 114.554 -0.019 0.000 2.720 47 T HA -0.187 4.686 4.350 0.872 0.000 0.268 47 T C 0.909 175.593 174.700 -0.027 0.000 1.037 47 T CA 1.599 63.688 62.100 -0.019 0.000 1.144 47 T CB -0.310 68.551 68.868 -0.012 0.000 0.864 47 T HN 0.661 nan 8.240 nan 0.000 0.444 48 D N 0.793 121.171 120.400 -0.037 0.000 2.352 48 D HA 0.164 5.327 4.640 0.872 0.000 0.232 48 D C 1.511 177.775 176.300 -0.060 0.000 1.055 48 D CA 0.723 54.692 54.000 -0.052 0.000 0.891 48 D CB -0.848 39.907 40.800 -0.074 0.000 0.897 48 D HN 0.506 nan 8.370 nan 0.000 0.529 49 G N 0.044 108.817 108.800 -0.046 0.000 2.179 49 G HA2 -0.309 4.174 3.960 0.872 0.000 0.260 49 G HA3 -0.309 4.174 3.960 0.872 0.000 0.260 49 G C 0.481 175.357 174.900 -0.041 0.000 0.977 49 G CA 0.573 45.649 45.100 -0.040 0.000 0.641 49 G HN 0.829 nan 8.290 nan 0.000 0.533 50 S N -0.662 115.003 115.700 -0.057 0.000 2.634 50 S HA 0.744 5.737 4.470 0.872 0.000 0.261 50 S C 0.051 174.640 174.600 -0.019 0.000 1.271 50 S CA 0.666 58.842 58.200 -0.040 0.000 0.985 50 S CB 1.962 65.108 63.200 -0.090 0.000 0.968 50 S HN 0.718 nan 8.310 nan 0.000 0.568 51 T N 1.111 115.679 114.554 0.024 0.000 2.912 51 T HA 0.473 5.346 4.350 0.872 0.000 0.299 51 T C -1.729 172.915 174.700 -0.093 0.000 1.052 51 T CA -0.669 61.363 62.100 -0.114 0.000 0.996 51 T CB 1.475 70.174 68.868 -0.282 0.000 1.070 51 T HN 0.606 nan 8.240 nan 0.000 0.465 52 D N 1.585 121.874 120.400 -0.184 0.000 2.198 52 D HA 0.413 5.575 4.640 0.872 0.000 0.245 52 D C -0.976 175.215 176.300 -0.182 0.000 1.079 52 D CA 0.047 54.024 54.000 -0.038 0.000 0.854 52 D CB 0.755 41.562 40.800 0.011 0.000 1.148 52 D HN 0.412 nan 8.370 nan 0.000 0.456 53 Y N 0.915 121.265 120.300 0.083 0.000 2.341 53 Y HA 0.524 5.594 4.550 0.866 0.000 0.338 53 Y C 1.177 177.125 175.900 0.079 0.000 0.965 53 Y CA -0.305 57.838 58.100 0.072 0.000 1.108 53 Y CB 1.968 40.467 38.460 0.065 0.000 1.180 53 Y HN 0.634 nan 8.280 nan 0.000 0.458 54 G N 2.085 110.998 108.800 0.189 0.000 2.615 54 G HA2 -0.304 4.179 3.960 0.872 0.000 0.218 54 G HA3 -0.304 4.179 3.960 0.872 0.000 0.218 54 G C 0.486 175.456 174.900 0.117 0.000 1.339 54 G CA -0.060 45.132 45.100 0.153 0.000 0.884 54 G HN 0.813 nan 8.290 nan 0.000 0.559 55 I N -0.147 120.478 120.570 0.091 0.000 2.493 55 I HA 0.164 4.857 4.170 0.872 0.000 0.254 55 I C 1.825 177.972 176.117 0.050 0.000 1.160 55 I CA 1.376 62.714 61.300 0.064 0.000 1.445 55 I CB -0.141 37.872 38.000 0.021 0.000 1.086 55 I HN 0.362 nan 8.210 nan 0.000 0.433 56 L N 0.659 121.932 121.223 0.084 0.000 3.014 56 L HA 0.233 5.095 4.340 0.872 0.000 0.263 56 L C -0.015 177.068 176.870 0.355 0.000 1.207 56 L CA -0.191 54.737 54.840 0.147 0.000 1.017 56 L CB 0.259 42.366 42.059 0.079 0.000 1.360 56 L HN 0.176 nan 8.230 nan 0.000 0.560 57 Q N 0.842 120.785 119.800 0.239 0.000 2.452 57 Q HA -0.172 4.691 4.340 0.872 0.000 0.318 57 Q C -0.235 175.908 176.000 0.238 0.000 1.386 57 Q CA 0.960 56.894 55.803 0.219 0.000 0.872 57 Q CB -1.740 27.121 28.738 0.205 0.000 1.151 57 Q HN 0.494 nan 8.270 nan 0.000 0.417 58 I N 1.822 122.544 120.570 0.254 0.000 2.441 58 I HA 0.004 4.697 4.170 0.872 0.000 0.287 58 I C 1.093 177.405 176.117 0.325 0.000 1.049 58 I CA -0.285 61.149 61.300 0.223 0.000 1.381 58 I CB 0.652 38.753 38.000 0.168 0.000 1.409 58 I HN 0.257 nan 8.210 nan 0.000 0.523 59 N N 3.381 122.309 118.700 0.380 0.000 2.515 59 N HA 0.106 5.369 4.740 0.872 0.000 0.279 59 N C 0.512 176.202 175.510 0.299 0.000 1.164 59 N CA -0.563 52.689 53.050 0.336 0.000 0.982 59 N CB 1.190 39.819 38.487 0.236 0.000 1.170 59 N HN 0.538 nan 8.380 nan 0.000 0.474 60 S N -0.093 115.735 115.700 0.214 0.000 2.593 60 S HA 0.042 5.035 4.470 0.872 0.000 0.217 60 S C 1.596 176.145 174.600 -0.085 0.000 0.966 60 S CA -0.221 58.043 58.200 0.107 0.000 0.914 60 S CB -0.189 63.121 63.200 0.183 0.000 0.776 60 S HN 0.610 nan 8.310 nan 0.000 0.523 61 R N 1.045 121.404 120.500 -0.235 0.000 2.057 61 R HA 0.163 5.026 4.340 0.872 0.000 0.229 61 R C 1.263 177.116 176.300 -0.745 0.000 1.136 61 R CA 1.671 57.406 56.100 -0.608 0.000 0.952 61 R CB -0.626 29.124 30.300 -0.916 0.000 0.848 61 R HN 0.629 nan 8.270 nan 0.000 0.430 62 W N -2.643 118.439 121.300 -0.363 0.000 2.735 62 W HA 0.208 5.389 4.660 0.869 0.000 0.264 62 W C 1.418 177.514 176.519 -0.704 0.000 1.233 62 W CA -0.537 56.354 57.345 -0.758 0.000 1.408 62 W CB -0.050 28.559 29.460 -1.420 0.000 1.038 62 W HN 0.042 nan 8.180 nan 0.000 0.603 63 W N -0.492 120.912 121.300 0.173 0.000 2.798 63 W HA 0.195 5.381 4.660 0.878 0.000 0.260 63 W C 0.825 177.370 176.519 0.043 0.000 1.165 63 W CA 0.045 57.455 57.345 0.108 0.000 1.501 63 W CB -0.351 29.167 29.460 0.097 0.000 1.023 63 W HN -0.346 nan 8.180 nan 0.000 0.615 64 c N -0.023 118.699 118.600 0.204 0.000 2.779 64 c HA 0.636 5.729 4.570 0.872 0.000 0.314 64 c C -0.384 173.698 174.090 -0.013 0.000 1.231 64 c CA -1.269 55.099 56.329 0.065 0.000 1.652 64 c CB 0.963 43.471 42.510 -0.004 0.000 2.198 64 c HN 0.185 nan 8.230 nan 0.000 0.483 65 N N 1.331 120.003 118.700 -0.047 0.000 2.426 65 N HA 0.323 5.586 4.740 0.872 0.000 0.257 65 N C 0.175 175.623 175.510 -0.104 0.000 1.002 65 N CA -0.067 52.947 53.050 -0.060 0.000 0.942 65 N CB 0.915 39.378 38.487 -0.040 0.000 1.112 65 N HN 0.886 nan 8.380 nan 0.000 0.499 66 D N 2.205 122.552 120.400 -0.088 0.000 2.398 66 D HA 0.172 5.335 4.640 0.872 0.000 0.210 66 D C 1.064 177.352 176.300 -0.021 0.000 1.094 66 D CA 0.222 54.175 54.000 -0.079 0.000 0.839 66 D CB -0.425 40.357 40.800 -0.030 0.000 0.963 66 D HN 0.645 nan 8.370 nan 0.000 0.506 67 G N 1.944 110.729 108.800 -0.025 0.000 2.175 67 G HA2 -0.393 4.090 3.960 0.872 0.000 0.265 67 G HA3 -0.393 4.090 3.960 0.872 0.000 0.265 67 G C 0.916 175.811 174.900 -0.008 0.000 0.979 67 G CA 0.653 45.743 45.100 -0.017 0.000 0.663 67 G HN 0.655 nan 8.290 nan 0.000 0.533 68 R N -1.326 119.174 120.500 0.000 0.000 2.549 68 R HA 0.378 5.241 4.340 0.872 0.000 0.399 68 R C -0.250 176.044 176.300 -0.009 0.000 0.964 68 R CA 0.246 56.348 56.100 0.002 0.000 1.173 68 R CB 0.158 30.469 30.300 0.020 0.000 1.535 68 R HN 0.178 nan 8.270 nan 0.000 0.551 69 T N 3.213 117.752 114.554 -0.024 0.000 2.772 69 T HA 0.388 5.261 4.350 0.872 0.000 0.288 69 T C -2.619 172.031 174.700 -0.083 0.000 0.994 69 T CA -1.627 60.441 62.100 -0.053 0.000 0.951 69 T CB 1.928 70.761 68.868 -0.058 0.000 0.933 69 T HN -0.032 nan 8.240 nan 0.000 0.447 70 P HA 0.252 nan 4.420 nan 0.000 0.264 70 P C 0.976 178.192 177.300 -0.140 0.000 1.193 70 P CA 0.500 63.543 63.100 -0.094 0.000 0.763 70 P CB 0.295 31.947 31.700 -0.079 0.000 0.810 71 G N 2.272 111.001 108.800 -0.120 0.000 2.305 71 G HA2 -0.236 4.247 3.960 0.872 0.000 0.287 71 G HA3 -0.236 4.247 3.960 0.872 0.000 0.287 71 G C 0.287 175.060 174.900 -0.212 0.000 1.036 71 G CA 0.287 45.302 45.100 -0.142 0.000 0.887 71 G HN 0.749 nan 8.290 nan 0.000 0.505 72 S N -1.051 114.543 115.700 -0.177 0.000 2.576 72 S HA 0.642 5.635 4.470 0.872 0.000 0.276 72 S C 1.220 175.750 174.600 -0.118 0.000 1.339 72 S CA -0.436 57.647 58.200 -0.196 0.000 1.039 72 S CB 1.919 65.037 63.200 -0.137 0.000 0.902 72 S HN 0.337 nan 8.310 nan 0.000 0.516 73 R N 0.889 121.332 120.500 -0.096 0.000 2.373 73 R HA 0.193 5.056 4.340 0.872 0.000 0.221 73 R C 0.097 176.389 176.300 -0.013 0.000 0.893 73 R CA 0.112 56.205 56.100 -0.011 0.000 1.049 73 R CB -0.877 29.477 30.300 0.090 0.000 1.119 73 R HN 0.833 nan 8.270 nan 0.000 0.535 74 N N 1.763 120.450 118.700 -0.021 0.000 2.699 74 N HA -0.179 5.084 4.740 0.872 0.000 0.256 74 N C 0.401 175.948 175.510 0.062 0.000 0.993 74 N CA 0.167 53.231 53.050 0.023 0.000 0.759 74 N CB -1.150 37.342 38.487 0.009 0.000 0.906 74 N HN 0.279 nan 8.380 nan 0.000 0.541 75 L N -1.336 119.936 121.223 0.082 0.000 2.291 75 L HA -0.099 4.764 4.340 0.872 0.000 0.214 75 L C 2.020 179.027 176.870 0.229 0.000 1.120 75 L CA 0.926 55.847 54.840 0.135 0.000 0.799 75 L CB -0.156 41.946 42.059 0.071 0.000 0.925 75 L HN 0.471 nan 8.230 nan 0.000 0.446 76 c N -0.222 118.540 118.600 0.270 0.000 2.618 76 c HA 0.103 5.196 4.570 0.872 0.000 0.264 76 c C 0.938 175.088 174.090 0.100 0.000 1.334 76 c CA -0.408 56.035 56.329 0.190 0.000 1.731 76 c CB -1.695 40.931 42.510 0.194 0.000 1.852 76 c HN 0.654 nan 8.230 nan 0.000 0.566 77 N N 0.079 118.828 118.700 0.082 0.000 2.708 77 N HA -0.199 5.064 4.740 0.872 0.000 0.255 77 N C -0.931 174.595 175.510 0.027 0.000 1.046 77 N CA 0.523 53.600 53.050 0.044 0.000 0.715 77 N CB -0.864 37.647 38.487 0.039 0.000 0.895 77 N HN 0.607 nan 8.380 nan 0.000 0.545 78 I N -0.539 120.043 120.570 0.020 0.000 2.710 78 I HA 0.380 5.073 4.170 0.872 0.000 0.290 78 I C -2.478 173.621 176.117 -0.029 0.000 1.318 78 I CA -1.959 59.340 61.300 -0.002 0.000 1.045 78 I CB 1.915 39.917 38.000 0.004 0.000 1.307 78 I HN -0.176 nan 8.210 nan 0.000 0.424 79 P HA 0.082 nan 4.420 nan 0.000 0.268 79 P C 0.555 177.768 177.300 -0.145 0.000 1.205 79 P CA 0.041 63.089 63.100 -0.087 0.000 0.771 79 P CB 0.828 32.488 31.700 -0.067 0.000 0.858 80 c N 1.694 120.131 118.600 -0.272 0.000 2.432 80 c HA -0.119 4.974 4.570 0.872 0.000 0.280 80 c C 2.996 176.851 174.090 -0.391 0.000 1.353 80 c CA 1.604 57.624 56.329 -0.516 0.000 1.766 80 c CB -1.791 39.981 42.510 -1.231 0.000 1.924 80 c HN 0.716 nan 8.230 nan 0.000 0.509 81 S N 2.156 117.711 115.700 -0.242 0.000 2.402 81 S HA -0.194 4.799 4.470 0.872 0.000 0.233 81 S C 1.896 176.469 174.600 -0.046 0.000 1.030 81 S CA 1.530 59.676 58.200 -0.090 0.000 1.003 81 S CB -0.547 62.623 63.200 -0.050 0.000 0.813 81 S HN 0.661 nan 8.310 nan 0.000 0.477 82 A N 1.384 124.169 122.820 -0.059 0.000 2.121 82 A HA 0.289 5.132 4.320 0.872 0.000 0.218 82 A C 2.029 179.602 177.584 -0.019 0.000 1.154 82 A CA 0.895 52.913 52.037 -0.032 0.000 0.679 82 A CB -0.624 18.355 19.000 -0.034 0.000 0.795 82 A HN 0.605 nan 8.150 nan 0.000 0.458 83 L N -0.853 120.358 121.223 -0.021 0.000 2.611 83 L HA 0.203 5.066 4.340 0.872 0.000 0.229 83 L C 1.039 177.954 176.870 0.075 0.000 1.137 83 L CA 0.013 54.867 54.840 0.023 0.000 0.901 83 L CB -0.064 42.020 42.059 0.042 0.000 1.098 83 L HN 0.307 nan 8.230 nan 0.000 0.456 84 L N -0.748 120.517 121.223 0.070 0.000 2.728 84 L HA 0.159 5.022 4.340 0.872 0.000 0.238 84 L C 1.239 178.152 176.870 0.071 0.000 1.143 84 L CA -0.184 54.715 54.840 0.097 0.000 0.937 84 L CB 0.192 42.322 42.059 0.118 0.000 1.225 84 L HN 0.238 nan 8.230 nan 0.000 0.507 85 S N -1.579 114.151 115.700 0.050 0.000 2.600 85 S HA 0.136 5.129 4.470 0.872 0.000 0.265 85 S C 1.205 175.846 174.600 0.068 0.000 1.325 85 S CA -0.451 57.775 58.200 0.043 0.000 1.002 85 S CB 1.597 64.810 63.200 0.022 0.000 0.921 85 S HN 0.104 nan 8.310 nan 0.000 0.554 86 S N 0.230 115.965 115.700 0.058 0.000 2.461 86 S HA -0.003 4.990 4.470 0.872 0.000 0.228 86 S C 0.577 175.258 174.600 0.135 0.000 1.005 86 S CA 0.569 58.815 58.200 0.077 0.000 0.942 86 S CB -0.436 62.765 63.200 0.002 0.000 0.776 86 S HN 0.867 nan 8.310 nan 0.000 0.514 87 D N 1.812 122.261 120.400 0.082 0.000 2.312 87 D HA 0.098 5.261 4.640 0.872 0.000 0.252 87 D C 0.967 177.266 176.300 -0.001 0.000 1.150 87 D CA -0.379 53.659 54.000 0.063 0.000 0.870 87 D CB 0.660 41.475 40.800 0.025 0.000 1.153 87 D HN 0.330 nan 8.370 nan 0.000 0.457 88 I N 0.804 121.330 120.570 -0.074 0.000 3.684 88 I HA 0.002 4.695 4.170 0.872 0.000 0.304 88 I C 1.326 177.235 176.117 -0.346 0.000 1.278 88 I CA -0.290 60.890 61.300 -0.201 0.000 1.272 88 I CB -0.131 37.692 38.000 -0.295 0.000 1.029 88 I HN 0.117 nan 8.210 nan 0.000 0.458 89 T N 2.168 116.474 114.554 -0.413 0.000 2.597 89 T HA -0.290 4.583 4.350 0.872 0.000 0.267 89 T C 2.151 176.709 174.700 -0.236 0.000 1.053 89 T CA 2.463 64.311 62.100 -0.420 0.000 1.165 89 T CB -0.393 68.353 68.868 -0.203 0.000 0.863 89 T HN 0.645 nan 8.240 nan 0.000 0.427 90 A N 1.039 123.771 122.820 -0.145 0.000 1.902 90 A HA -0.102 4.741 4.320 0.872 0.000 0.217 90 A C 2.639 180.163 177.584 -0.101 0.000 1.181 90 A CA 2.093 54.072 52.037 -0.096 0.000 0.623 90 A CB -0.866 18.101 19.000 -0.056 0.000 0.818 90 A HN 0.454 nan 8.150 nan 0.000 0.443 91 S N -0.510 115.125 115.700 -0.109 0.000 2.368 91 S HA -0.111 4.882 4.470 0.872 0.000 0.224 91 S C 1.911 176.418 174.600 -0.156 0.000 1.029 91 S CA 1.330 59.477 58.200 -0.089 0.000 0.988 91 S CB -0.436 62.725 63.200 -0.065 0.000 0.838 91 S HN 0.353 nan 8.310 nan 0.000 0.462 92 V N 3.087 122.851 119.914 -0.251 0.000 2.255 92 V HA -0.200 4.443 4.120 0.872 0.000 0.247 92 V C 2.149 178.053 176.094 -0.318 0.000 1.051 92 V CA 1.684 63.774 62.300 -0.349 0.000 1.018 92 V CB -0.838 30.744 31.823 -0.402 0.000 0.641 92 V HN 0.420 nan 8.190 nan 0.000 0.445 93 N N -0.656 117.906 118.700 -0.229 0.000 2.149 93 N HA -0.187 5.076 4.740 0.872 0.000 0.188 93 N C 1.793 177.218 175.510 -0.143 0.000 1.019 93 N CA 1.793 54.739 53.050 -0.173 0.000 0.857 93 N CB -0.753 37.672 38.487 -0.104 0.000 0.997 93 N HN 0.599 nan 8.380 nan 0.000 0.426 94 c N 0.514 119.041 118.600 -0.121 0.000 2.492 94 c HA 0.302 5.395 4.570 0.872 0.000 0.279 94 c C 2.723 176.712 174.090 -0.169 0.000 1.335 94 c CA 0.643 56.913 56.329 -0.097 0.000 1.734 94 c CB -1.139 41.350 42.510 -0.034 0.000 2.027 94 c HN 0.449 nan 8.230 nan 0.000 0.496 95 A N 0.680 123.428 122.820 -0.121 0.000 1.948 95 A HA -0.225 4.618 4.320 0.872 0.000 0.220 95 A C 2.176 179.720 177.584 -0.066 0.000 1.177 95 A CA 1.970 54.019 52.037 0.019 0.000 0.636 95 A CB -0.592 18.381 19.000 -0.046 0.000 0.815 95 A HN 0.770 nan 8.150 nan 0.000 0.449 96 K N -0.257 119.970 120.400 -0.288 0.000 2.057 96 K HA -0.131 4.712 4.320 0.872 0.000 0.207 96 K C 2.061 178.654 176.600 -0.012 0.000 1.049 96 K CA 1.584 57.675 56.287 -0.326 0.000 0.931 96 K CB -0.153 31.994 32.500 -0.589 0.000 0.714 96 K HN 0.464 nan 8.250 nan 0.000 0.440 97 K N 0.704 121.063 120.400 -0.067 0.000 2.057 97 K HA -0.095 4.748 4.320 0.872 0.000 0.207 97 K C 2.139 178.637 176.600 -0.171 0.000 1.049 97 K CA 1.262 57.531 56.287 -0.031 0.000 0.931 97 K CB -0.185 32.325 32.500 0.017 0.000 0.714 97 K HN 0.107 nan 8.250 nan 0.000 0.440 98 I N 0.603 120.870 120.570 -0.507 0.000 2.127 98 I HA -0.254 4.439 4.170 0.872 0.000 0.241 98 I C 2.348 178.327 176.117 -0.229 0.000 1.075 98 I CA 0.996 61.831 61.300 -0.776 0.000 1.334 98 I CB -0.298 37.044 38.000 -1.097 0.000 1.040 98 I HN -0.028 nan 8.210 nan 0.000 0.405 99 V N -0.186 119.762 119.914 0.056 0.000 3.078 99 V HA -0.165 4.478 4.120 0.872 0.000 0.265 99 V C 2.093 178.304 176.094 0.195 0.000 1.122 99 V CA 1.841 64.265 62.300 0.208 0.000 1.141 99 V CB -0.095 32.018 31.823 0.483 0.000 0.735 99 V HN 0.358 nan 8.190 nan 0.000 0.498 100 S N -0.696 115.105 115.700 0.167 0.000 2.548 100 S HA -0.024 4.969 4.470 0.872 0.000 0.215 100 S C 1.365 176.030 174.600 0.107 0.000 0.976 100 S CA 0.677 58.968 58.200 0.152 0.000 0.908 100 S CB -0.057 63.244 63.200 0.170 0.000 0.781 100 S HN 0.741 nan 8.310 nan 0.000 0.519 101 D N 0.467 120.926 120.400 0.098 0.000 2.363 101 D HA 0.176 5.339 4.640 0.872 0.000 0.226 101 D C 1.355 177.691 176.300 0.060 0.000 1.020 101 D CA 0.927 54.993 54.000 0.109 0.000 0.892 101 D CB -0.053 40.879 40.800 0.220 0.000 0.900 101 D HN 0.426 nan 8.370 nan 0.000 0.531 102 G N -0.052 108.783 108.800 0.057 0.000 2.699 102 G HA2 -0.247 4.235 3.960 0.872 0.000 0.198 102 G HA3 -0.247 4.235 3.960 0.872 0.000 0.198 102 G C 0.909 175.840 174.900 0.053 0.000 1.033 102 G CA -0.034 45.092 45.100 0.044 0.000 0.728 102 G HN 0.305 nan 8.290 nan 0.000 0.484 103 N N 1.524 120.251 118.700 0.045 0.000 2.270 103 N HA 0.443 5.705 4.740 0.872 0.000 0.198 103 N C 1.464 177.021 175.510 0.078 0.000 1.117 103 N CA 1.207 54.290 53.050 0.055 0.000 0.845 103 N CB 0.783 39.287 38.487 0.028 0.000 0.980 103 N HN 1.257 nan 8.380 nan 0.000 0.486 104 G N 1.740 110.595 108.800 0.091 0.000 2.574 104 G HA2 -0.378 4.105 3.960 0.872 0.000 0.286 104 G HA3 -0.378 4.105 3.960 0.872 0.000 0.286 104 G C 0.610 175.416 174.900 -0.155 0.000 1.212 104 G CA 0.274 45.442 45.100 0.113 0.000 0.979 104 G HN 0.217 nan 8.290 nan 0.000 0.557 105 M N 1.192 120.442 119.600 -0.583 0.000 2.628 105 M HA 0.102 5.105 4.480 0.872 0.000 0.232 105 M C 1.955 178.047 176.300 -0.346 0.000 1.128 105 M CA 0.554 55.349 55.300 -0.842 0.000 1.040 105 M CB -0.350 30.828 32.600 -2.370 0.000 1.608 105 M HN 0.522 nan 8.290 nan 0.000 0.507 106 N N 1.099 119.796 118.700 -0.005 0.000 2.364 106 N HA -0.095 5.168 4.740 0.872 0.000 0.183 106 N C 1.795 177.371 175.510 0.110 0.000 1.022 106 N CA 1.024 54.213 53.050 0.232 0.000 0.883 106 N CB -0.068 38.541 38.487 0.204 0.000 0.965 106 N HN 0.359 nan 8.380 nan 0.000 0.438 107 A N 0.535 123.302 122.820 -0.089 0.000 1.948 107 A HA -0.156 4.687 4.320 0.872 0.000 0.220 107 A C 0.318 177.756 177.584 -0.244 0.000 1.177 107 A CA 0.871 52.751 52.037 -0.263 0.000 0.636 107 A CB -0.332 18.275 19.000 -0.655 0.000 0.815 107 A HN 0.361 nan 8.150 nan 0.000 0.449 108 W N 0.592 121.900 121.300 0.014 0.000 2.433 108 W HA 0.371 5.557 4.660 0.876 0.000 0.331 108 W C 0.693 177.319 176.519 0.178 0.000 1.110 108 W CA -0.742 56.641 57.345 0.062 0.000 1.450 108 W CB 0.662 30.101 29.460 -0.036 0.000 1.348 108 W HN 0.052 nan 8.180 nan 0.000 0.415 109 V N 3.657 123.725 119.914 0.258 0.000 2.343 109 V HA -0.301 4.341 4.120 0.872 0.000 0.247 109 V C 2.217 178.415 176.094 0.172 0.000 1.051 109 V CA 2.545 64.955 62.300 0.183 0.000 1.036 109 V CB -0.918 30.974 31.823 0.115 0.000 0.654 109 V HN 0.636 nan 8.190 nan 0.000 0.451 110 A N -1.079 121.863 122.820 0.204 0.000 1.930 110 A HA -0.216 4.627 4.320 0.872 0.000 0.215 110 A C 1.921 179.585 177.584 0.133 0.000 1.176 110 A CA 1.352 53.477 52.037 0.145 0.000 0.632 110 A CB -0.831 18.278 19.000 0.182 0.000 0.819 110 A HN 0.705 nan 8.150 nan 0.000 0.445 111 W N 0.885 122.216 121.300 0.053 0.000 2.318 111 W HA -0.255 4.928 4.660 0.872 0.000 0.313 111 W C 2.369 178.869 176.519 -0.031 0.000 1.221 111 W CA 2.388 59.722 57.345 -0.018 0.000 1.266 111 W CB -0.200 29.236 29.460 -0.040 0.000 1.150 111 W HN 0.281 nan 8.180 nan 0.000 0.496 112 R N 0.353 120.894 120.500 0.069 0.000 2.075 112 R HA -0.216 4.647 4.340 0.872 0.000 0.232 112 R C 2.382 178.528 176.300 -0.256 0.000 1.126 112 R CA 1.730 57.727 56.100 -0.171 0.000 0.963 112 R CB -0.890 29.499 30.300 0.148 0.000 0.858 112 R HN 0.252 nan 8.270 nan 0.000 0.435 113 N N 0.493 119.104 118.700 -0.149 0.000 2.058 113 N HA -0.205 5.058 4.740 0.872 0.000 0.191 113 N C 1.682 177.031 175.510 -0.269 0.000 1.037 113 N CA 1.596 54.547 53.050 -0.166 0.000 0.848 113 N CB 0.043 38.468 38.487 -0.103 0.000 1.021 113 N HN 0.079 nan 8.380 nan 0.000 0.422 114 R N -0.781 119.499 120.500 -0.366 0.000 2.279 114 R HA 0.323 5.186 4.340 0.872 0.000 0.195 114 R C 1.817 177.845 176.300 -0.452 0.000 0.905 114 R CA 0.552 56.347 56.100 -0.509 0.000 1.044 114 R CB -0.506 29.209 30.300 -0.975 0.000 1.056 114 R HN 0.303 nan 8.270 nan 0.000 0.535 115 c N -0.050 118.247 118.600 -0.505 0.000 2.464 115 c HA 0.326 5.419 4.570 0.872 0.000 0.348 115 c C 0.782 174.520 174.090 -0.587 0.000 1.367 115 c CA -0.571 55.491 56.329 -0.446 0.000 2.012 115 c CB -0.333 41.925 42.510 -0.420 0.000 2.434 115 c HN 0.320 nan 8.230 nan 0.000 0.536 116 K N 1.331 121.065 120.400 -1.109 0.000 2.466 116 K HA 0.263 5.106 4.320 0.872 0.000 0.278 116 K C 1.099 177.457 176.600 -0.403 0.000 1.048 116 K CA 1.237 56.916 56.287 -1.013 0.000 1.088 116 K CB -0.332 31.447 32.500 -1.202 0.000 0.884 116 K HN 0.675 nan 8.250 nan 0.000 0.478 117 G N 2.556 111.243 108.800 -0.189 0.000 2.157 117 G HA2 -0.290 4.193 3.960 0.872 0.000 0.248 117 G HA3 -0.290 4.193 3.960 0.872 0.000 0.248 117 G C 0.172 175.034 174.900 -0.064 0.000 0.979 117 G CA 0.567 45.612 45.100 -0.091 0.000 0.650 117 G HN 0.832 nan 8.290 nan 0.000 0.529 118 T N -2.417 112.100 114.554 -0.063 0.000 2.910 118 T HA 0.542 5.415 4.350 0.872 0.000 0.279 118 T C 0.068 174.793 174.700 0.043 0.000 0.989 118 T CA 0.223 62.316 62.100 -0.012 0.000 0.968 118 T CB 1.828 70.694 68.868 -0.004 0.000 1.135 118 T HN 0.099 nan 8.240 nan 0.000 0.562 119 D N 0.979 121.413 120.400 0.057 0.000 2.597 119 D HA 0.097 5.260 4.640 0.872 0.000 0.228 119 D C 1.573 177.961 176.300 0.147 0.000 1.120 119 D CA -0.251 53.794 54.000 0.076 0.000 1.083 119 D CB -0.555 40.270 40.800 0.041 0.000 1.116 119 D HN 0.512 nan 8.370 nan 0.000 0.487 120 V N 1.091 121.123 119.914 0.196 0.000 2.626 120 V HA -0.200 4.443 4.120 0.872 0.000 0.252 120 V C 2.064 178.358 176.094 0.334 0.000 1.067 120 V CA 1.359 63.862 62.300 0.339 0.000 1.081 120 V CB -0.858 31.139 31.823 0.290 0.000 0.686 120 V HN 0.482 nan 8.190 nan 0.000 0.468 121 Q N 0.832 120.753 119.800 0.201 0.000 2.368 121 Q HA -0.164 4.699 4.340 0.872 0.000 0.210 121 Q C 2.172 178.245 176.000 0.122 0.000 0.982 121 Q CA 1.546 57.446 55.803 0.161 0.000 0.884 121 Q CB -0.335 28.467 28.738 0.106 0.000 0.933 121 Q HN 0.781 nan 8.270 nan 0.000 0.460 122 A N -0.232 122.630 122.820 0.070 0.000 2.024 122 A HA -0.186 4.657 4.320 0.872 0.000 0.220 122 A C 1.278 178.777 177.584 -0.141 0.000 1.164 122 A CA 1.097 53.088 52.037 -0.076 0.000 0.643 122 A CB -0.951 17.940 19.000 -0.182 0.000 0.806 122 A HN 0.654 nan 8.150 nan 0.000 0.451 123 W N -0.069 121.294 121.300 0.105 0.000 2.678 123 W HA 0.112 5.294 4.660 0.871 0.000 0.256 123 W C 1.713 178.292 176.519 0.099 0.000 1.280 123 W CA 0.841 58.263 57.345 0.128 0.000 1.345 123 W CB -0.038 29.523 29.460 0.169 0.000 1.118 123 W HN 0.503 nan 8.180 nan 0.000 0.629 124 I N -2.159 118.554 120.570 0.238 0.000 4.025 124 I HA 0.335 5.028 4.170 0.872 0.000 0.336 124 I C 0.665 176.831 176.117 0.083 0.000 1.390 124 I CA -0.418 60.974 61.300 0.153 0.000 1.099 124 I CB -0.217 37.871 38.000 0.146 0.000 1.049 124 I HN -0.331 nan 8.210 nan 0.000 0.394 125 R N 1.818 122.348 120.500 0.050 0.000 2.539 125 R HA 0.386 5.249 4.340 0.872 0.000 0.275 125 R C 1.138 177.444 176.300 0.009 0.000 1.077 125 R CA 0.662 56.773 56.100 0.018 0.000 1.097 125 R CB 0.761 31.056 30.300 -0.007 0.000 1.018 125 R HN 0.473 nan 8.270 nan 0.000 0.483 126 G N 0.755 109.560 108.800 0.008 0.000 2.234 126 G HA2 -0.309 4.174 3.960 0.872 0.000 0.260 126 G HA3 -0.309 4.174 3.960 0.872 0.000 0.260 126 G C 0.330 175.238 174.900 0.015 0.000 0.987 126 G CA 0.197 45.301 45.100 0.007 0.000 0.625 126 G HN 0.624 nan 8.290 nan 0.000 0.532 127 c N 0.000 118.614 118.600 0.024 0.000 2.653 127 c HA 0.000 5.093 4.570 0.872 0.000 0.325 127 c CA 0.000 56.344 56.329 0.025 0.000 1.963 127 c CB 0.000 42.531 42.510 0.034 0.000 2.134 127 c HN 0.000 nan 8.230 nan 0.000 0.568