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 1ved_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 0.000 176.631 176.600 0.051 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 1 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 2 V N 4.631 124.551 119.914 0.012 0.000 2.334 2 V HA 0.445 4.540 4.120 -0.041 0.000 0.281 2 V C -0.481 175.651 176.094 0.064 0.000 1.016 2 V CA -0.623 61.745 62.300 0.112 0.000 0.832 2 V CB 0.549 32.430 31.823 0.097 0.000 0.999 2 V HN 0.559 nan 8.190 nan 0.000 0.439 3 F N 2.523 122.491 119.950 0.030 0.000 2.410 3 F HA 0.586 5.086 4.527 -0.045 0.000 0.334 3 F C 1.284 176.995 175.800 -0.149 0.000 1.134 3 F CA 0.415 58.368 58.000 -0.079 0.000 1.227 3 F CB 0.860 39.761 39.000 -0.165 0.000 1.194 3 F HN 0.536 nan 8.300 nan 0.000 0.571 4 G N 1.518 110.326 108.800 0.014 0.000 2.476 4 G HA2 0.255 4.190 3.960 -0.041 0.000 0.286 4 G HA3 0.255 4.190 3.960 -0.041 0.000 0.286 4 G C 0.739 175.484 174.900 -0.259 0.000 1.177 4 G CA -0.612 44.452 45.100 -0.060 0.000 0.870 4 G HN 0.769 nan 8.290 nan 0.000 0.528 5 R N 0.124 120.460 120.500 -0.274 0.000 2.097 5 R HA -0.161 4.154 4.340 -0.041 0.000 0.236 5 R C 2.317 178.509 176.300 -0.180 0.000 1.135 5 R CA 2.383 58.275 56.100 -0.347 0.000 0.934 5 R CB -0.692 29.641 30.300 0.055 0.000 0.846 5 R HN 0.533 nan 8.270 nan 0.000 0.431 6 c N 0.512 119.077 118.600 -0.058 0.000 2.435 6 c HA -0.024 4.521 4.570 -0.041 0.000 0.279 6 c C 2.550 176.632 174.090 -0.012 0.000 1.321 6 c CA 0.781 57.100 56.329 -0.016 0.000 1.752 6 c CB -0.788 41.725 42.510 0.006 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.590 120.790 120.200 0.000 0.000 2.077 7 E HA -0.232 4.093 4.350 -0.041 0.000 0.193 7 E C 2.035 178.710 176.600 0.125 0.000 0.989 7 E CA 1.063 57.509 56.400 0.077 0.000 0.800 7 E CB -0.155 29.604 29.700 0.098 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.737 121.964 121.223 0.008 0.000 2.109 8 L HA 0.009 4.325 4.340 -0.041 0.000 0.207 8 L C 2.264 179.032 176.870 -0.170 0.000 1.086 8 L CA 1.951 56.650 54.840 -0.235 0.000 0.760 8 L CB -0.636 41.114 42.059 -0.516 0.000 0.910 8 L HN 0.166 nan 8.230 nan 0.000 0.437 9 A N -0.330 122.431 122.820 -0.099 0.000 1.908 9 A HA -0.156 4.139 4.320 -0.041 0.000 0.218 9 A C 2.449 180.024 177.584 -0.015 0.000 1.181 9 A CA 1.930 53.950 52.037 -0.029 0.000 0.627 9 A CB -1.166 17.847 19.000 0.021 0.000 0.818 9 A HN 0.560 nan 8.150 nan 0.000 0.445 10 A N -0.322 122.497 122.820 -0.001 0.000 1.898 10 A HA 0.206 4.502 4.320 -0.041 0.000 0.216 10 A C 2.500 180.093 177.584 0.016 0.000 1.181 10 A CA 1.980 54.024 52.037 0.012 0.000 0.620 10 A CB -0.965 18.049 19.000 0.024 0.000 0.819 10 A HN 1.038 nan 8.150 nan 0.000 0.442 11 A N -0.410 122.427 122.820 0.028 0.000 1.902 11 A HA -0.114 4.182 4.320 -0.041 0.000 0.217 11 A C 2.260 179.894 177.584 0.084 0.000 1.181 11 A CA 1.808 53.890 52.037 0.075 0.000 0.623 11 A CB -0.541 18.491 19.000 0.054 0.000 0.818 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 M N -0.983 118.584 119.600 -0.056 0.000 2.175 12 M HA -0.121 4.334 4.480 -0.041 0.000 0.264 12 M C 2.249 178.501 176.300 -0.080 0.000 1.063 12 M CA 1.852 57.085 55.300 -0.112 0.000 1.119 12 M CB -0.285 32.208 32.600 -0.178 0.000 1.377 12 M HN 0.455 nan 8.290 nan 0.000 0.415 13 K N 0.625 120.999 120.400 -0.044 0.000 2.057 13 K HA -0.185 4.111 4.320 -0.041 0.000 0.207 13 K C 2.115 178.683 176.600 -0.053 0.000 1.049 13 K CA 1.366 57.631 56.287 -0.037 0.000 0.931 13 K CB -0.038 32.456 32.500 -0.009 0.000 0.714 13 K HN 0.140 nan 8.250 nan 0.000 0.440 14 R N -0.391 120.074 120.500 -0.059 0.000 2.120 14 R HA -0.122 4.193 4.340 -0.041 0.000 0.234 14 R C 0.933 177.079 176.300 -0.257 0.000 1.123 14 R CA 1.633 57.647 56.100 -0.143 0.000 0.975 14 R CB -0.083 30.122 30.300 -0.158 0.000 0.866 14 R HN 0.351 nan 8.270 nan 0.000 0.446 15 H N -1.376 117.615 119.070 -0.132 0.000 2.538 15 H HA 0.246 4.776 4.556 -0.042 0.000 0.286 15 H C 0.623 175.825 175.328 -0.210 0.000 1.035 15 H CA 0.602 56.549 56.048 -0.168 0.000 1.169 15 H CB 0.794 30.431 29.762 -0.208 0.000 1.417 15 H HN 0.479 nan 8.280 nan 0.000 0.567 16 G N 0.795 109.534 108.800 -0.101 0.000 2.221 16 G HA2 -0.296 3.639 3.960 -0.041 0.000 0.265 16 G HA3 -0.296 3.639 3.960 -0.041 0.000 0.265 16 G C 0.823 175.624 174.900 -0.164 0.000 1.041 16 G CA 0.473 45.516 45.100 -0.096 0.000 0.807 16 G HN 0.491 nan 8.290 nan 0.000 0.502 17 L N -0.581 120.474 121.223 -0.281 0.000 2.446 17 L HA 0.164 4.479 4.340 -0.041 0.000 0.219 17 L C 1.307 178.069 176.870 -0.180 0.000 1.116 17 L CA 0.147 54.673 54.840 -0.524 0.000 0.844 17 L CB 0.074 41.531 42.059 -1.003 0.000 0.970 17 L HN 0.257 nan 8.230 nan 0.000 0.457 18 D N 1.250 121.638 120.400 -0.020 0.000 2.363 18 D HA -0.051 4.564 4.640 -0.041 0.000 0.263 18 D C 0.520 176.926 176.300 0.175 0.000 1.258 18 D CA 0.514 54.586 54.000 0.120 0.000 0.907 18 D CB 0.166 41.014 40.800 0.080 0.000 1.107 18 D HN 0.063 nan 8.370 nan 0.000 0.495 19 N N 2.287 121.147 118.700 0.267 0.000 2.878 19 N HA -0.298 4.417 4.740 -0.041 0.000 0.247 19 N C -0.652 175.001 175.510 0.238 0.000 1.021 19 N CA 0.325 53.506 53.050 0.219 0.000 0.873 19 N CB -1.890 36.667 38.487 0.118 0.000 1.128 19 N HN 0.542 nan 8.380 nan 0.000 0.571 20 Y N 2.716 123.146 120.300 0.217 0.000 2.632 20 Y HA 0.047 4.572 4.550 -0.042 0.000 0.329 20 Y C 1.316 177.398 175.900 0.305 0.000 1.174 20 Y CA 0.510 58.721 58.100 0.184 0.000 1.469 20 Y CB 0.437 38.939 38.460 0.069 0.000 1.242 20 Y HN 0.034 nan 8.280 nan 0.000 0.540 21 R N 3.868 124.189 120.500 -0.299 0.000 3.741 21 R HA -0.211 4.105 4.340 -0.041 0.000 0.292 21 R C 0.936 177.214 176.300 -0.038 0.000 1.176 21 R CA 1.029 57.052 56.100 -0.128 0.000 0.794 21 R CB -2.172 28.151 30.300 0.037 0.000 1.213 21 R HN 1.466 nan 8.270 nan 0.000 0.494 22 G N -1.633 107.124 108.800 -0.072 0.000 2.141 22 G HA2 -0.350 3.585 3.960 -0.041 0.000 0.242 22 G HA3 -0.350 3.585 3.960 -0.041 0.000 0.242 22 G C -0.384 174.299 174.900 -0.361 0.000 0.982 22 G CA 0.336 45.302 45.100 -0.223 0.000 0.662 22 G HN 0.335 nan 8.290 nan 0.000 0.527 23 Y N 2.026 122.411 120.300 0.141 0.000 2.356 23 Y HA 0.562 5.086 4.550 -0.043 0.000 0.334 23 Y C 1.043 177.096 175.900 0.254 0.000 0.958 23 Y CA -0.466 57.702 58.100 0.114 0.000 1.196 23 Y CB 1.401 39.804 38.460 -0.096 0.000 1.137 23 Y HN 0.384 nan 8.280 nan 0.000 0.485 24 S N 2.238 118.104 115.700 0.277 0.000 2.576 24 S HA -0.013 4.432 4.470 -0.041 0.000 0.272 24 S C 1.219 176.039 174.600 0.366 0.000 1.352 24 S CA -0.702 57.659 58.200 0.269 0.000 1.021 24 S CB 0.773 64.086 63.200 0.188 0.000 0.887 24 S HN 0.774 nan 8.310 nan 0.000 0.542 25 L N 2.921 124.340 121.223 0.327 0.000 2.051 25 L HA 0.003 4.318 4.340 -0.041 0.000 0.214 25 L C 2.448 179.505 176.870 0.311 0.000 1.076 25 L CA 2.564 57.607 54.840 0.338 0.000 0.758 25 L CB -1.536 40.637 42.059 0.191 0.000 0.890 25 L HN 1.005 nan 8.230 nan 0.000 0.433 26 G N -0.920 108.038 108.800 0.263 0.000 2.450 26 G HA2 -0.327 3.608 3.960 -0.041 0.000 0.220 26 G HA3 -0.327 3.608 3.960 -0.041 0.000 0.220 26 G C 1.494 176.524 174.900 0.215 0.000 1.130 26 G CA 0.897 46.169 45.100 0.286 0.000 0.760 26 G HN 0.506 nan 8.290 nan 0.000 0.557 27 N N 0.206 119.012 118.700 0.176 0.000 2.120 27 N HA -0.114 4.601 4.740 -0.041 0.000 0.188 27 N C 1.989 177.400 175.510 -0.165 0.000 1.024 27 N CA 1.288 54.385 53.050 0.079 0.000 0.852 27 N CB -0.299 38.188 38.487 -0.001 0.000 1.003 27 N HN 0.592 nan 8.380 nan 0.000 0.424 28 W N 1.137 122.391 121.300 -0.076 0.000 2.388 28 W HA -0.020 4.613 4.660 -0.044 0.000 0.294 28 W C 2.341 178.735 176.519 -0.209 0.000 1.212 28 W CA 0.071 57.278 57.345 -0.230 0.000 1.271 28 W CB -0.762 28.565 29.460 -0.221 0.000 1.126 28 W HN -0.190 nan 8.180 nan 0.000 0.535 29 V N -0.496 119.466 119.914 0.080 0.000 2.427 29 V HA -0.308 3.788 4.120 -0.041 0.000 0.248 29 V C 2.174 178.125 176.094 -0.239 0.000 1.051 29 V CA 1.695 64.010 62.300 0.025 0.000 1.048 29 V CB -1.116 30.784 31.823 0.128 0.000 0.666 29 V HN 0.423 nan 8.190 nan 0.000 0.456 30 c N 0.471 118.765 118.600 -0.509 0.000 2.429 30 c HA -0.084 4.461 4.570 -0.041 0.000 0.277 30 c C 3.092 176.901 174.090 -0.468 0.000 1.262 30 c CA 0.877 56.601 56.329 -1.009 0.000 1.733 30 c CB -1.167 40.912 42.510 -0.719 0.000 2.010 30 c HN 0.576 nan 8.230 nan 0.000 0.483 31 A N 0.399 123.096 122.820 -0.205 0.000 1.902 31 A HA 0.077 4.372 4.320 -0.041 0.000 0.217 31 A C 2.477 179.934 177.584 -0.213 0.000 1.181 31 A CA 2.277 54.230 52.037 -0.139 0.000 0.623 31 A CB -1.192 17.607 19.000 -0.336 0.000 0.818 31 A HN 0.857 nan 8.150 nan 0.000 0.443 32 A N -0.204 122.482 122.820 -0.223 0.000 1.933 32 A HA -0.132 4.164 4.320 -0.041 0.000 0.218 32 A C 2.047 179.402 177.584 -0.381 0.000 1.175 32 A CA 2.341 54.282 52.037 -0.159 0.000 0.628 32 A CB -0.385 18.638 19.000 0.038 0.000 0.814 32 A HN 0.485 nan 8.150 nan 0.000 0.444 33 K N -0.426 119.536 120.400 -0.730 0.000 2.002 33 K HA -0.093 4.203 4.320 -0.041 0.000 0.209 33 K C 1.169 177.209 176.600 -0.933 0.000 1.048 33 K CA 1.866 57.325 56.287 -1.379 0.000 0.930 33 K CB -0.633 30.901 32.500 -1.610 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.438 34 F N 0.974 120.699 119.950 -0.374 0.000 2.743 34 F HA 0.171 4.670 4.527 -0.047 0.000 0.297 34 F C 1.963 177.687 175.800 -0.126 0.000 1.131 34 F CA 0.388 58.264 58.000 -0.207 0.000 1.426 34 F CB 0.141 39.049 39.000 -0.154 0.000 1.116 34 F HN 0.087 nan 8.300 nan 0.000 0.583 35 E N -0.422 119.773 120.200 -0.008 0.000 2.127 35 E HA -0.010 4.315 4.350 -0.041 0.000 0.191 35 E C 1.846 178.448 176.600 0.003 0.000 0.964 35 E CA 1.448 57.872 56.400 0.040 0.000 0.832 35 E CB -0.092 29.642 29.700 0.058 0.000 0.790 35 E HN 0.367 nan 8.360 nan 0.000 0.465 36 S N -0.710 114.949 115.700 -0.068 0.000 2.817 36 S HA 0.100 4.545 4.470 -0.041 0.000 0.262 36 S C 0.381 174.925 174.600 -0.094 0.000 1.051 36 S CA 0.140 58.315 58.200 -0.042 0.000 1.185 36 S CB 0.173 63.380 63.200 0.011 0.000 1.152 36 S HN 0.082 nan 8.310 nan 0.000 0.653 37 N N 1.222 119.764 118.700 -0.263 0.000 2.735 37 N HA -0.221 4.494 4.740 -0.041 0.000 0.248 37 N C -0.462 174.931 175.510 -0.196 0.000 1.083 37 N CA 0.878 53.708 53.050 -0.368 0.000 0.703 37 N CB -2.361 36.031 38.487 -0.158 0.000 1.005 37 N HN 0.567 nan 8.380 nan 0.000 0.550 38 F N -3.601 116.329 119.950 -0.034 0.000 3.034 38 F HA -0.272 4.225 4.527 -0.051 0.000 0.286 38 F C 0.811 176.671 175.800 0.099 0.000 0.804 38 F CA 0.678 58.691 58.000 0.021 0.000 1.161 38 F CB -1.995 37.042 39.000 0.062 0.000 1.317 38 F HN 0.424 nan 8.300 nan 0.000 0.453 39 N N 0.854 119.676 118.700 0.202 0.000 2.437 39 N HA 0.230 4.946 4.740 -0.041 0.000 0.259 39 N C 1.248 176.850 175.510 0.154 0.000 0.983 39 N CA 0.744 53.895 53.050 0.168 0.000 0.937 39 N CB 1.382 39.929 38.487 0.101 0.000 1.122 39 N HN 0.235 nan 8.380 nan 0.000 0.499 40 T N 0.578 115.243 114.554 0.185 0.000 3.051 40 T HA -0.067 4.258 4.350 -0.041 0.000 0.269 40 T C 0.943 175.716 174.700 0.122 0.000 1.127 40 T CA 1.132 63.327 62.100 0.158 0.000 1.107 40 T CB 0.040 69.023 68.868 0.192 0.000 0.898 40 T HN 0.560 nan 8.240 nan 0.000 0.517 41 Q N 0.495 120.359 119.800 0.106 0.000 2.198 41 Q HA 0.519 4.835 4.340 -0.041 0.000 0.209 41 Q C 0.508 176.557 176.000 0.081 0.000 0.848 41 Q CA -0.450 55.410 55.803 0.095 0.000 0.974 41 Q CB 0.633 29.418 28.738 0.077 0.000 1.115 41 Q HN 0.660 nan 8.270 nan 0.000 0.494 42 A N 1.631 124.494 122.820 0.073 0.000 2.477 42 A HA 0.340 4.635 4.320 -0.041 0.000 0.246 42 A C 0.385 177.981 177.584 0.021 0.000 1.078 42 A CA 0.334 52.397 52.037 0.043 0.000 0.770 42 A CB 0.181 19.205 19.000 0.040 0.000 1.011 42 A HN 0.221 nan 8.150 nan 0.000 0.494 43 T N -0.216 114.320 114.554 -0.029 0.000 2.933 43 T HA 0.615 4.941 4.350 -0.041 0.000 0.305 43 T C -0.996 173.632 174.700 -0.119 0.000 1.092 43 T CA -0.856 61.163 62.100 -0.134 0.000 1.008 43 T CB 1.497 70.259 68.868 -0.176 0.000 1.102 43 T HN 0.715 nan 8.240 nan 0.000 0.469 44 N N 0.562 119.165 118.700 -0.161 0.000 2.397 44 N HA 0.444 5.159 4.740 -0.041 0.000 0.291 44 N C -1.067 174.371 175.510 -0.120 0.000 1.065 44 N CA -0.691 52.300 53.050 -0.098 0.000 0.884 44 N CB 2.259 40.719 38.487 -0.045 0.000 1.551 44 N HN 0.769 nan 8.380 nan 0.000 0.487 45 R N 2.210 122.658 120.500 -0.087 0.000 2.410 45 R HA 0.464 4.779 4.340 -0.041 0.000 0.288 45 R C -0.719 175.555 176.300 -0.043 0.000 1.051 45 R CA -0.293 55.763 56.100 -0.074 0.000 1.021 45 R CB 0.435 30.701 30.300 -0.056 0.000 1.032 45 R HN 0.692 nan 8.270 nan 0.000 0.481 46 N N -0.555 118.123 118.700 -0.037 0.000 2.471 46 N HA 0.168 4.884 4.740 -0.041 0.000 0.288 46 N C 0.523 176.020 175.510 -0.020 0.000 1.220 46 N CA -0.488 52.550 53.050 -0.020 0.000 0.893 46 N CB 1.646 40.126 38.487 -0.012 0.000 1.256 46 N HN 0.675 nan 8.380 nan 0.000 0.534 47 T N -2.820 111.726 114.554 -0.013 0.000 2.833 47 T HA -0.179 4.147 4.350 -0.041 0.000 0.269 47 T C 0.949 175.637 174.700 -0.021 0.000 1.054 47 T CA 1.315 63.407 62.100 -0.014 0.000 1.135 47 T CB -0.418 68.446 68.868 -0.006 0.000 0.869 47 T HN 0.675 nan 8.240 nan 0.000 0.466 48 D N 1.027 121.410 120.400 -0.028 0.000 2.352 48 D HA 0.223 4.838 4.640 -0.041 0.000 0.232 48 D C 1.628 177.892 176.300 -0.060 0.000 1.055 48 D CA 0.553 54.526 54.000 -0.046 0.000 0.891 48 D CB -0.857 39.908 40.800 -0.058 0.000 0.897 48 D HN 0.651 nan 8.370 nan 0.000 0.529 49 G N -0.046 108.726 108.800 -0.046 0.000 2.176 49 G HA2 -0.288 3.647 3.960 -0.041 0.000 0.253 49 G HA3 -0.288 3.647 3.960 -0.041 0.000 0.253 49 G C 0.423 175.295 174.900 -0.046 0.000 0.979 49 G CA 0.473 45.547 45.100 -0.044 0.000 0.641 49 G HN 0.848 nan 8.290 nan 0.000 0.530 50 S N -0.565 115.101 115.700 -0.058 0.000 2.669 50 S HA 0.807 5.252 4.470 -0.041 0.000 0.270 50 S C -0.060 174.520 174.600 -0.033 0.000 1.225 50 S CA 0.577 58.749 58.200 -0.047 0.000 0.991 50 S CB 2.262 65.412 63.200 -0.083 0.000 0.987 50 S HN 0.691 nan 8.310 nan 0.000 0.552 51 T N 1.416 115.962 114.554 -0.014 0.000 2.893 51 T HA 0.463 4.788 4.350 -0.041 0.000 0.293 51 T C -1.668 172.926 174.700 -0.177 0.000 1.027 51 T CA -0.750 61.248 62.100 -0.169 0.000 0.988 51 T CB 1.422 70.078 68.868 -0.353 0.000 1.043 51 T HN 0.643 nan 8.240 nan 0.000 0.461 52 D N 1.666 121.932 120.400 -0.223 0.000 2.198 52 D HA 0.383 4.998 4.640 -0.041 0.000 0.245 52 D C -0.896 175.280 176.300 -0.205 0.000 1.079 52 D CA -0.022 53.942 54.000 -0.059 0.000 0.854 52 D CB 1.206 42.020 40.800 0.023 0.000 1.148 52 D HN 0.425 nan 8.370 nan 0.000 0.456 53 Y N 0.296 120.655 120.300 0.099 0.000 2.429 53 Y HA 0.496 5.021 4.550 -0.042 0.000 0.342 53 Y C 1.168 177.120 175.900 0.087 0.000 1.004 53 Y CA -0.328 57.822 58.100 0.083 0.000 1.075 53 Y CB 2.159 40.665 38.460 0.075 0.000 1.214 53 Y HN 0.643 nan 8.280 nan 0.000 0.455 54 G N 1.851 110.786 108.800 0.226 0.000 2.782 54 G HA2 -0.299 3.636 3.960 -0.041 0.000 0.228 54 G HA3 -0.299 3.636 3.960 -0.041 0.000 0.228 54 G C 0.582 175.549 174.900 0.111 0.000 1.372 54 G CA -0.095 45.097 45.100 0.155 0.000 0.862 54 G HN 0.914 nan 8.290 nan 0.000 0.547 55 I N -0.376 120.242 120.570 0.079 0.000 2.423 55 I HA -0.017 4.128 4.170 -0.041 0.000 0.254 55 I C 1.940 178.070 176.117 0.020 0.000 1.151 55 I CA 1.528 62.855 61.300 0.045 0.000 1.421 55 I CB -0.150 37.849 38.000 -0.002 0.000 1.079 55 I HN 0.391 nan 8.210 nan 0.000 0.431 56 L N 0.498 121.753 121.223 0.053 0.000 2.857 56 L HA 0.185 4.500 4.340 -0.041 0.000 0.249 56 L C 0.047 177.099 176.870 0.302 0.000 1.172 56 L CA -0.166 54.722 54.840 0.080 0.000 0.980 56 L CB 0.130 42.215 42.059 0.043 0.000 1.299 56 L HN 0.212 nan 8.230 nan 0.000 0.535 57 Q N 1.365 121.298 119.800 0.222 0.000 2.437 57 Q HA -0.184 4.131 4.340 -0.041 0.000 0.354 57 Q C -0.224 175.947 176.000 0.284 0.000 1.402 57 Q CA 1.007 56.947 55.803 0.228 0.000 1.020 57 Q CB -1.526 27.331 28.738 0.200 0.000 1.220 57 Q HN 0.504 nan 8.270 nan 0.000 0.368 58 I N 1.174 121.919 120.570 0.291 0.000 2.416 58 I HA 0.079 4.225 4.170 -0.041 0.000 0.288 58 I C 1.280 177.609 176.117 0.354 0.000 1.051 58 I CA -0.121 61.351 61.300 0.287 0.000 1.375 58 I CB 0.629 38.774 38.000 0.241 0.000 1.407 58 I HN 0.189 nan 8.210 nan 0.000 0.516 59 N N 4.069 123.012 118.700 0.406 0.000 2.497 59 N HA -0.015 4.701 4.740 -0.041 0.000 0.271 59 N C 0.992 176.687 175.510 0.308 0.000 1.142 59 N CA -0.018 53.240 53.050 0.346 0.000 0.965 59 N CB 1.210 39.894 38.487 0.328 0.000 1.077 59 N HN 0.716 nan 8.380 nan 0.000 0.462 60 S N 3.317 119.150 115.700 0.222 0.000 2.561 60 S HA -0.044 4.402 4.470 -0.041 0.000 0.225 60 S C 1.638 176.197 174.600 -0.069 0.000 0.977 60 S CA 0.231 58.515 58.200 0.139 0.000 0.926 60 S CB 0.073 63.417 63.200 0.239 0.000 0.769 60 S HN 0.696 nan 8.310 nan 0.000 0.533 61 R N -0.312 120.047 120.500 -0.235 0.000 2.100 61 R HA 0.104 4.419 4.340 -0.041 0.000 0.220 61 R C 1.219 177.066 176.300 -0.754 0.000 1.091 61 R CA 1.239 56.986 56.100 -0.588 0.000 0.986 61 R CB -0.054 29.707 30.300 -0.897 0.000 0.888 61 R HN 0.614 nan 8.270 nan 0.000 0.444 62 W N -2.050 119.031 121.300 -0.365 0.000 2.777 62 W HA 0.218 4.853 4.660 -0.042 0.000 0.260 62 W C 1.284 177.304 176.519 -0.830 0.000 1.194 62 W CA -0.704 56.179 57.345 -0.770 0.000 1.447 62 W CB -0.146 28.519 29.460 -1.325 0.000 1.009 62 W HN 0.019 nan 8.180 nan 0.000 0.613 63 W N 0.046 121.465 121.300 0.199 0.000 2.699 63 W HA 0.208 4.844 4.660 -0.040 0.000 0.267 63 W C 0.912 177.469 176.519 0.063 0.000 1.182 63 W CA 0.161 57.579 57.345 0.121 0.000 1.453 63 W CB -0.513 29.014 29.460 0.111 0.000 1.054 63 W HN -0.322 nan 8.180 nan 0.000 0.595 64 c N -0.255 118.478 118.600 0.222 0.000 2.848 64 c HA 0.582 5.127 4.570 -0.041 0.000 0.317 64 c C -0.320 173.777 174.090 0.012 0.000 1.260 64 c CA -1.231 55.154 56.329 0.094 0.000 1.656 64 c CB 1.114 43.653 42.510 0.048 0.000 2.174 64 c HN 0.262 nan 8.230 nan 0.000 0.479 65 N N 1.250 119.932 118.700 -0.030 0.000 2.419 65 N HA 0.291 5.006 4.740 -0.041 0.000 0.277 65 N C -0.488 174.972 175.510 -0.084 0.000 1.006 65 N CA 0.021 53.043 53.050 -0.047 0.000 0.923 65 N CB 1.471 39.937 38.487 -0.035 0.000 1.140 65 N HN 0.945 nan 8.380 nan 0.000 0.488 66 D N 2.240 122.603 120.400 -0.062 0.000 2.469 66 D HA 0.170 4.785 4.640 -0.041 0.000 0.215 66 D C 1.110 177.401 176.300 -0.016 0.000 1.154 66 D CA 0.189 54.152 54.000 -0.063 0.000 0.832 66 D CB -0.264 40.533 40.800 -0.004 0.000 1.008 66 D HN 0.759 nan 8.370 nan 0.000 0.506 67 G N 2.141 110.928 108.800 -0.021 0.000 2.196 67 G HA2 -0.411 3.524 3.960 -0.041 0.000 0.268 67 G HA3 -0.411 3.524 3.960 -0.041 0.000 0.268 67 G C 0.980 175.874 174.900 -0.009 0.000 0.975 67 G CA 0.719 45.809 45.100 -0.016 0.000 0.648 67 G HN 0.655 nan 8.290 nan 0.000 0.538 68 R N -0.931 119.570 120.500 0.001 0.000 2.600 68 R HA 0.428 4.743 4.340 -0.041 0.000 0.392 68 R C -0.272 176.022 176.300 -0.011 0.000 1.032 68 R CA 0.290 56.391 56.100 0.001 0.000 1.139 68 R CB 0.140 30.452 30.300 0.019 0.000 1.400 68 R HN 0.185 nan 8.270 nan 0.000 0.566 69 T N 3.800 118.338 114.554 -0.026 0.000 2.772 69 T HA 0.382 4.707 4.350 -0.041 0.000 0.288 69 T C -2.551 172.095 174.700 -0.089 0.000 0.994 69 T CA -1.523 60.543 62.100 -0.057 0.000 0.951 69 T CB 1.921 70.751 68.868 -0.064 0.000 0.933 69 T HN 0.090 nan 8.240 nan 0.000 0.447 70 P HA 0.277 nan 4.420 nan 0.000 0.271 70 P C 0.832 178.039 177.300 -0.154 0.000 1.216 70 P CA 0.155 63.194 63.100 -0.102 0.000 0.771 70 P CB 0.704 32.354 31.700 -0.083 0.000 0.864 71 G N 2.182 110.897 108.800 -0.142 0.000 2.160 71 G HA2 -0.241 3.695 3.960 -0.041 0.000 0.251 71 G HA3 -0.241 3.695 3.960 -0.041 0.000 0.251 71 G C 0.264 175.012 174.900 -0.253 0.000 1.008 71 G CA 0.258 45.249 45.100 -0.181 0.000 0.724 71 G HN 0.885 nan 8.290 nan 0.000 0.514 72 S N -0.987 114.589 115.700 -0.208 0.000 2.562 72 S HA 0.562 5.008 4.470 -0.041 0.000 0.281 72 S C 1.155 175.664 174.600 -0.152 0.000 1.333 72 S CA 0.098 58.167 58.200 -0.218 0.000 1.052 72 S CB 1.725 64.841 63.200 -0.142 0.000 0.884 72 S HN 0.469 nan 8.310 nan 0.000 0.506 73 R N 1.243 121.655 120.500 -0.146 0.000 2.307 73 R HA 0.253 4.569 4.340 -0.041 0.000 0.200 73 R C 0.302 176.579 176.300 -0.039 0.000 0.893 73 R CA 0.224 56.285 56.100 -0.065 0.000 1.042 73 R CB -0.291 30.003 30.300 -0.009 0.000 1.059 73 R HN 0.955 nan 8.270 nan 0.000 0.530 74 N N 1.636 120.312 118.700 -0.040 0.000 2.686 74 N HA -0.186 4.529 4.740 -0.041 0.000 0.261 74 N C 0.358 175.907 175.510 0.065 0.000 1.001 74 N CA -0.340 52.723 53.050 0.021 0.000 0.764 74 N CB -0.445 38.049 38.487 0.011 0.000 0.898 74 N HN 0.263 nan 8.380 nan 0.000 0.544 75 L N -0.917 120.357 121.223 0.086 0.000 2.376 75 L HA -0.100 4.216 4.340 -0.041 0.000 0.219 75 L C 1.962 178.995 176.870 0.271 0.000 1.133 75 L CA 0.671 55.608 54.840 0.163 0.000 0.816 75 L CB -0.022 42.108 42.059 0.119 0.000 0.933 75 L HN 0.553 nan 8.230 nan 0.000 0.449 76 c N -0.504 118.276 118.600 0.300 0.000 2.697 76 c HA 0.149 4.694 4.570 -0.041 0.000 0.267 76 c C 1.308 175.472 174.090 0.123 0.000 1.278 76 c CA -0.478 55.983 56.329 0.220 0.000 1.708 76 c CB -1.504 41.141 42.510 0.224 0.000 1.860 76 c HN 0.720 nan 8.230 nan 0.000 0.589 77 N N 1.143 119.905 118.700 0.105 0.000 2.696 77 N HA -0.198 4.518 4.740 -0.041 0.000 0.256 77 N C -0.614 174.921 175.510 0.042 0.000 1.031 77 N CA 1.099 54.185 53.050 0.060 0.000 0.730 77 N CB -1.218 37.300 38.487 0.051 0.000 0.894 77 N HN 0.758 nan 8.380 nan 0.000 0.544 78 I N -3.875 116.718 120.570 0.039 0.000 2.918 78 I HA 0.685 4.830 4.170 -0.041 0.000 0.301 78 I C -2.730 173.380 176.117 -0.011 0.000 1.312 78 I CA -2.223 59.086 61.300 0.014 0.000 1.007 78 I CB 2.662 40.672 38.000 0.018 0.000 1.281 78 I HN -0.205 nan 8.210 nan 0.000 0.440 79 P HA 0.171 nan 4.420 nan 0.000 0.275 79 P C 0.419 177.639 177.300 -0.133 0.000 1.227 79 P CA -0.209 62.846 63.100 -0.076 0.000 0.781 79 P CB 1.519 33.181 31.700 -0.063 0.000 0.906 80 c N 1.516 119.964 118.600 -0.253 0.000 2.419 80 c HA -0.115 4.430 4.570 -0.041 0.000 0.281 80 c C 2.970 176.806 174.090 -0.423 0.000 1.336 80 c CA 1.647 57.689 56.329 -0.479 0.000 1.770 80 c CB -1.879 39.944 42.510 -1.145 0.000 1.929 80 c HN 0.718 nan 8.230 nan 0.000 0.509 81 S N 1.973 117.505 115.700 -0.280 0.000 2.419 81 S HA -0.125 4.320 4.470 -0.041 0.000 0.235 81 S C 1.887 176.448 174.600 -0.064 0.000 1.019 81 S CA 1.372 59.492 58.200 -0.134 0.000 0.982 81 S CB -0.475 62.680 63.200 -0.076 0.000 0.789 81 S HN 0.645 nan 8.310 nan 0.000 0.490 82 A N 1.482 124.263 122.820 -0.066 0.000 2.121 82 A HA 0.284 4.579 4.320 -0.041 0.000 0.218 82 A C 2.087 179.664 177.584 -0.011 0.000 1.154 82 A CA 0.861 52.880 52.037 -0.028 0.000 0.679 82 A CB -0.657 18.327 19.000 -0.026 0.000 0.795 82 A HN 0.594 nan 8.150 nan 0.000 0.458 83 L N -0.896 120.319 121.223 -0.013 0.000 2.599 83 L HA 0.123 4.438 4.340 -0.041 0.000 0.230 83 L C 1.098 178.011 176.870 0.072 0.000 1.141 83 L CA 0.176 55.036 54.840 0.033 0.000 0.877 83 L CB -0.134 41.964 42.059 0.066 0.000 1.009 83 L HN 0.323 nan 8.230 nan 0.000 0.447 84 L N -1.219 120.044 121.223 0.068 0.000 2.700 84 L HA 0.165 4.480 4.340 -0.041 0.000 0.234 84 L C 1.151 178.064 176.870 0.071 0.000 1.156 84 L CA -0.158 54.739 54.840 0.095 0.000 0.946 84 L CB 0.288 42.415 42.059 0.114 0.000 1.216 84 L HN 0.080 nan 8.230 nan 0.000 0.493 85 S N -1.013 114.719 115.700 0.054 0.000 2.603 85 S HA 0.128 4.573 4.470 -0.041 0.000 0.268 85 S C 1.403 176.047 174.600 0.074 0.000 1.317 85 S CA -0.332 57.898 58.200 0.049 0.000 1.012 85 S CB 1.520 64.739 63.200 0.031 0.000 0.926 85 S HN 0.188 nan 8.310 nan 0.000 0.539 86 S N 1.198 116.938 115.700 0.068 0.000 2.428 86 S HA -0.009 4.436 4.470 -0.041 0.000 0.230 86 S C 0.313 175.000 174.600 0.144 0.000 1.014 86 S CA 0.674 58.928 58.200 0.089 0.000 0.957 86 S CB -0.327 62.886 63.200 0.023 0.000 0.784 86 S HN 0.853 nan 8.310 nan 0.000 0.499 87 D N 1.346 121.802 120.400 0.094 0.000 2.280 87 D HA 0.148 4.763 4.640 -0.041 0.000 0.243 87 D C 1.064 177.378 176.300 0.023 0.000 1.129 87 D CA -0.436 53.617 54.000 0.088 0.000 0.848 87 D CB 0.450 41.285 40.800 0.058 0.000 1.107 87 D HN 0.298 nan 8.370 nan 0.000 0.471 88 I N 0.799 121.343 120.570 -0.043 0.000 3.444 88 I HA -0.027 4.118 4.170 -0.041 0.000 0.287 88 I C 1.125 177.046 176.117 -0.326 0.000 1.302 88 I CA -0.054 61.127 61.300 -0.198 0.000 1.368 88 I CB -0.432 37.367 38.000 -0.335 0.000 1.048 88 I HN 0.185 nan 8.210 nan 0.000 0.487 89 T N 2.088 116.461 114.554 -0.303 0.000 2.624 89 T HA -0.278 4.047 4.350 -0.041 0.000 0.268 89 T C 2.180 176.782 174.700 -0.164 0.000 1.041 89 T CA 2.308 64.251 62.100 -0.262 0.000 1.159 89 T CB -0.393 68.459 68.868 -0.027 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.173 123.937 122.820 -0.094 0.000 1.883 90 A HA -0.135 4.160 4.320 -0.041 0.000 0.217 90 A C 2.648 180.189 177.584 -0.073 0.000 1.186 90 A CA 2.209 54.209 52.037 -0.061 0.000 0.624 90 A CB -0.971 18.011 19.000 -0.030 0.000 0.822 90 A HN 0.456 nan 8.150 nan 0.000 0.444 91 S N -0.641 115.006 115.700 -0.088 0.000 2.368 91 S HA -0.116 4.329 4.470 -0.041 0.000 0.225 91 S C 1.912 176.430 174.600 -0.136 0.000 1.030 91 S CA 1.378 59.533 58.200 -0.075 0.000 0.999 91 S CB -0.439 62.719 63.200 -0.070 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 3.047 122.818 119.914 -0.238 0.000 2.295 92 V HA -0.173 3.922 4.120 -0.041 0.000 0.246 92 V C 2.148 178.075 176.094 -0.277 0.000 1.049 92 V CA 1.566 63.670 62.300 -0.327 0.000 1.024 92 V CB -0.776 30.790 31.823 -0.428 0.000 0.648 92 V HN 0.431 nan 8.190 nan 0.000 0.447 93 N N -0.516 118.067 118.700 -0.196 0.000 2.149 93 N HA -0.197 4.519 4.740 -0.041 0.000 0.188 93 N C 1.864 177.307 175.510 -0.112 0.000 1.019 93 N CA 1.830 54.793 53.050 -0.145 0.000 0.857 93 N CB -0.803 37.636 38.487 -0.080 0.000 0.997 93 N HN 0.583 nan 8.380 nan 0.000 0.426 94 c N 0.938 119.489 118.600 -0.083 0.000 2.457 94 c HA 0.204 4.749 4.570 -0.041 0.000 0.278 94 c C 2.782 176.807 174.090 -0.108 0.000 1.309 94 c CA 0.840 57.134 56.329 -0.058 0.000 1.735 94 c CB -1.184 41.321 42.510 -0.008 0.000 1.992 94 c HN 0.457 nan 8.230 nan 0.000 0.493 95 A N 0.458 123.240 122.820 -0.063 0.000 1.940 95 A HA -0.192 4.103 4.320 -0.041 0.000 0.219 95 A C 2.199 179.808 177.584 0.042 0.000 1.176 95 A CA 1.857 53.950 52.037 0.093 0.000 0.631 95 A CB -0.587 18.459 19.000 0.078 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.233 120.069 120.400 -0.164 0.000 2.147 96 K HA -0.125 4.170 4.320 -0.041 0.000 0.205 96 K C 1.962 178.600 176.600 0.062 0.000 1.049 96 K CA 1.585 57.765 56.287 -0.179 0.000 0.936 96 K CB -0.126 32.090 32.500 -0.474 0.000 0.722 96 K HN 0.472 nan 8.250 nan 0.000 0.446 97 K N 0.519 120.906 120.400 -0.022 0.000 2.103 97 K HA -0.010 4.285 4.320 -0.041 0.000 0.204 97 K C 2.050 178.584 176.600 -0.110 0.000 1.052 97 K CA 0.903 57.189 56.287 -0.002 0.000 0.945 97 K CB -0.004 32.506 32.500 0.016 0.000 0.722 97 K HN 0.081 nan 8.250 nan 0.000 0.443 98 I N 0.504 120.863 120.570 -0.351 0.000 2.202 98 I HA -0.237 3.908 4.170 -0.041 0.000 0.242 98 I C 2.307 178.272 176.117 -0.253 0.000 1.091 98 I CA 0.890 61.783 61.300 -0.679 0.000 1.368 98 I CB -0.228 37.157 38.000 -1.025 0.000 1.058 98 I HN -0.036 nan 8.210 nan 0.000 0.410 99 V N 0.022 119.944 119.914 0.013 0.000 2.759 99 V HA -0.195 3.900 4.120 -0.041 0.000 0.256 99 V C 2.088 178.265 176.094 0.138 0.000 1.080 99 V CA 2.005 64.388 62.300 0.139 0.000 1.101 99 V CB -0.114 31.958 31.823 0.414 0.000 0.698 99 V HN 0.374 nan 8.190 nan 0.000 0.477 100 S N -0.447 115.335 115.700 0.136 0.000 2.593 100 S HA -0.052 4.393 4.470 -0.041 0.000 0.217 100 S C 1.636 176.280 174.600 0.074 0.000 0.966 100 S CA 0.558 58.826 58.200 0.114 0.000 0.914 100 S CB -0.198 63.084 63.200 0.137 0.000 0.776 100 S HN 0.782 nan 8.310 nan 0.000 0.523 101 D N 1.974 122.406 120.400 0.054 0.000 2.144 101 D HA -0.112 4.503 4.640 -0.041 0.000 0.199 101 D C 1.413 177.738 176.300 0.041 0.000 0.984 101 D CA 1.509 55.551 54.000 0.070 0.000 0.834 101 D CB -0.083 40.773 40.800 0.094 0.000 0.955 101 D HN 0.529 nan 8.370 nan 0.000 0.465 102 G N 0.535 109.353 108.800 0.030 0.000 2.273 102 G HA2 -0.206 3.729 3.960 -0.041 0.000 0.162 102 G HA3 -0.206 3.729 3.960 -0.041 0.000 0.162 102 G C 0.428 175.340 174.900 0.019 0.000 1.006 102 G CA 0.260 45.374 45.100 0.023 0.000 0.704 102 G HN 0.391 nan 8.290 nan 0.000 0.487 103 N N 0.224 118.929 118.700 0.008 0.000 2.305 103 N HA 0.467 5.182 4.740 -0.041 0.000 0.248 103 N C 1.439 176.952 175.510 0.005 0.000 1.290 103 N CA 1.518 54.572 53.050 0.007 0.000 0.873 103 N CB 0.429 38.903 38.487 -0.023 0.000 1.261 103 N HN 1.310 nan 8.380 nan 0.000 0.504 104 G N 1.332 110.153 108.800 0.035 0.000 2.594 104 G HA2 -0.361 3.574 3.960 -0.041 0.000 0.297 104 G HA3 -0.361 3.574 3.960 -0.041 0.000 0.297 104 G C 0.687 175.414 174.900 -0.288 0.000 1.273 104 G CA 0.554 45.663 45.100 0.016 0.000 0.974 104 G HN 0.316 nan 8.290 nan 0.000 0.552 105 M N 1.629 120.764 119.600 -0.776 0.000 2.568 105 M HA 0.109 4.564 4.480 -0.041 0.000 0.226 105 M C 1.687 177.776 176.300 -0.351 0.000 1.148 105 M CA 0.056 54.835 55.300 -0.867 0.000 1.007 105 M CB -0.169 31.096 32.600 -2.224 0.000 1.651 105 M HN 0.420 nan 8.290 nan 0.000 0.488 106 N N 1.017 119.656 118.700 -0.101 0.000 2.573 106 N HA -0.025 4.691 4.740 -0.041 0.000 0.187 106 N C 1.549 177.072 175.510 0.022 0.000 1.107 106 N CA 0.663 53.803 53.050 0.151 0.000 0.918 106 N CB 0.112 38.686 38.487 0.145 0.000 0.966 106 N HN 0.367 nan 8.380 nan 0.000 0.448 107 A N -0.145 122.560 122.820 -0.193 0.000 2.121 107 A HA -0.077 4.218 4.320 -0.041 0.000 0.218 107 A C 0.535 177.851 177.584 -0.446 0.000 1.154 107 A CA 0.408 52.197 52.037 -0.413 0.000 0.679 107 A CB -0.124 18.386 19.000 -0.817 0.000 0.795 107 A HN 0.254 nan 8.150 nan 0.000 0.458 108 W N 0.304 121.597 121.300 -0.011 0.000 2.283 108 W HA 0.393 5.031 4.660 -0.037 0.000 0.317 108 W C 0.639 177.233 176.519 0.124 0.000 1.042 108 W CA -0.999 56.372 57.345 0.043 0.000 1.348 108 W CB 0.953 30.408 29.460 -0.009 0.000 1.216 108 W HN -0.023 nan 8.180 nan 0.000 0.404 109 V N 3.733 123.787 119.914 0.234 0.000 2.252 109 V HA -0.362 3.733 4.120 -0.041 0.000 0.249 109 V C 2.361 178.547 176.094 0.153 0.000 1.056 109 V CA 2.846 65.243 62.300 0.162 0.000 1.022 109 V CB -1.204 30.682 31.823 0.104 0.000 0.641 109 V HN 0.680 nan 8.190 nan 0.000 0.445 110 A N -1.106 121.819 122.820 0.176 0.000 1.978 110 A HA -0.288 4.007 4.320 -0.041 0.000 0.220 110 A C 1.943 179.585 177.584 0.095 0.000 1.170 110 A CA 2.041 54.146 52.037 0.113 0.000 0.636 110 A CB -0.881 18.220 19.000 0.167 0.000 0.810 110 A HN 0.778 nan 8.150 nan 0.000 0.448 111 W N 0.690 122.012 121.300 0.036 0.000 2.379 111 W HA -0.134 4.501 4.660 -0.042 0.000 0.307 111 W C 2.333 178.837 176.519 -0.026 0.000 1.200 111 W CA 1.802 59.133 57.345 -0.024 0.000 1.297 111 W CB -0.168 29.259 29.460 -0.055 0.000 1.140 111 W HN 0.238 nan 8.180 nan 0.000 0.507 112 R N 0.076 120.627 120.500 0.085 0.000 2.083 112 R HA -0.180 4.135 4.340 -0.041 0.000 0.237 112 R C 1.914 178.060 176.300 -0.257 0.000 1.137 112 R CA 2.090 58.108 56.100 -0.136 0.000 0.951 112 R CB -1.006 29.355 30.300 0.103 0.000 0.851 112 R HN 0.416 nan 8.270 nan 0.000 0.434 113 N N -0.120 118.482 118.700 -0.163 0.000 2.300 113 N HA -0.054 4.662 4.740 -0.041 0.000 0.179 113 N C 1.296 176.645 175.510 -0.269 0.000 1.016 113 N CA 0.632 53.573 53.050 -0.181 0.000 0.876 113 N CB 0.176 38.589 38.487 -0.125 0.000 0.979 113 N HN 0.161 nan 8.380 nan 0.000 0.432 114 R N -1.076 119.214 120.500 -0.350 0.000 2.509 114 R HA 0.305 4.620 4.340 -0.041 0.000 0.297 114 R C 0.618 176.713 176.300 -0.342 0.000 0.951 114 R CA 0.008 55.836 56.100 -0.453 0.000 1.103 114 R CB 0.506 30.265 30.300 -0.903 0.000 1.283 114 R HN 0.233 nan 8.270 nan 0.000 0.534 115 c N 0.471 118.823 118.600 -0.414 0.000 2.426 115 c HA 0.168 4.713 4.570 -0.041 0.000 0.436 115 c C 1.060 174.838 174.090 -0.520 0.000 1.380 115 c CA -0.400 55.708 56.329 -0.368 0.000 2.446 115 c CB 0.090 42.355 42.510 -0.409 0.000 2.794 115 c HN 0.275 nan 8.230 nan 0.000 0.559 116 K N 1.292 121.066 120.400 -1.045 0.000 2.504 116 K HA 0.273 4.568 4.320 -0.041 0.000 0.278 116 K C 1.132 177.521 176.600 -0.352 0.000 1.025 116 K CA 1.332 57.100 56.287 -0.864 0.000 1.093 116 K CB -0.236 31.596 32.500 -1.113 0.000 0.873 116 K HN 0.709 nan 8.250 nan 0.000 0.483 117 G N 2.464 111.167 108.800 -0.163 0.000 2.179 117 G HA2 -0.304 3.631 3.960 -0.041 0.000 0.260 117 G HA3 -0.304 3.631 3.960 -0.041 0.000 0.260 117 G C 0.203 175.078 174.900 -0.041 0.000 0.977 117 G CA 0.678 45.732 45.100 -0.077 0.000 0.641 117 G HN 0.867 nan 8.290 nan 0.000 0.533 118 T N -2.291 112.245 114.554 -0.029 0.000 2.910 118 T HA 0.553 4.878 4.350 -0.041 0.000 0.279 118 T C -0.155 174.590 174.700 0.075 0.000 0.989 118 T CA 0.224 62.340 62.100 0.026 0.000 0.968 118 T CB 1.989 70.894 68.868 0.061 0.000 1.135 118 T HN 0.126 nan 8.240 nan 0.000 0.562 119 D N 0.897 121.345 120.400 0.081 0.000 2.483 119 D HA 0.185 4.800 4.640 -0.041 0.000 0.220 119 D C 1.471 177.863 176.300 0.153 0.000 1.173 119 D CA -0.560 53.491 54.000 0.084 0.000 0.964 119 D CB -0.132 40.688 40.800 0.034 0.000 1.046 119 D HN 0.501 nan 8.370 nan 0.000 0.517 120 V N 1.378 121.432 119.914 0.232 0.000 3.141 120 V HA -0.124 3.971 4.120 -0.041 0.000 0.265 120 V C 1.843 178.148 176.094 0.352 0.000 1.126 120 V CA 0.768 63.317 62.300 0.415 0.000 1.141 120 V CB -0.407 31.623 31.823 0.347 0.000 0.743 120 V HN 0.358 nan 8.190 nan 0.000 0.492 121 Q N 1.129 121.043 119.800 0.190 0.000 2.226 121 Q HA -0.040 4.275 4.340 -0.041 0.000 0.204 121 Q C 2.459 178.510 176.000 0.085 0.000 0.975 121 Q CA 1.819 57.704 55.803 0.137 0.000 0.866 121 Q CB -0.531 28.258 28.738 0.084 0.000 0.915 121 Q HN 0.777 nan 8.270 nan 0.000 0.440 122 A N -0.375 122.445 122.820 -0.000 0.000 1.978 122 A HA -0.180 4.116 4.320 -0.041 0.000 0.220 122 A C 1.635 179.073 177.584 -0.243 0.000 1.170 122 A CA 1.096 53.027 52.037 -0.177 0.000 0.636 122 A CB -0.993 17.809 19.000 -0.331 0.000 0.810 122 A HN 0.472 nan 8.150 nan 0.000 0.448 123 W N -0.010 121.338 121.300 0.080 0.000 2.595 123 W HA 0.072 4.745 4.660 0.022 0.000 0.257 123 W C 1.782 178.342 176.519 0.068 0.000 1.267 123 W CA 0.892 58.290 57.345 0.088 0.000 1.300 123 W CB -0.172 29.358 29.460 0.116 0.000 1.120 123 W HN 0.530 nan 8.180 nan 0.000 0.618 124 I N -2.949 117.746 120.570 0.208 0.000 4.139 124 I HA 0.313 4.458 4.170 -0.041 0.000 0.335 124 I C 0.971 177.131 176.117 0.073 0.000 1.327 124 I CA -0.422 60.962 61.300 0.139 0.000 1.112 124 I CB -0.260 37.822 38.000 0.136 0.000 1.058 124 I HN -0.356 nan 8.210 nan 0.000 0.396 125 R N 2.226 122.752 120.500 0.042 0.000 2.643 125 R HA 0.304 4.619 4.340 -0.041 0.000 0.270 125 R C 1.181 177.486 176.300 0.008 0.000 1.061 125 R CA 1.063 57.172 56.100 0.015 0.000 1.107 125 R CB 0.440 30.734 30.300 -0.010 0.000 0.999 125 R HN 0.538 nan 8.270 nan 0.000 0.460 126 G N 1.083 109.888 108.800 0.008 0.000 2.179 126 G HA2 -0.290 3.645 3.960 -0.041 0.000 0.260 126 G HA3 -0.290 3.645 3.960 -0.041 0.000 0.260 126 G C 0.102 175.010 174.900 0.012 0.000 0.977 126 G CA 0.033 45.136 45.100 0.005 0.000 0.641 126 G HN 0.615 nan 8.290 nan 0.000 0.533 127 c N 1.184 119.797 118.600 0.021 0.000 2.364 127 c HA 0.762 5.307 4.570 -0.041 0.000 0.356 127 c C 0.737 174.839 174.090 0.019 0.000 1.201 127 c CA -1.065 55.278 56.329 0.022 0.000 2.227 127 c CB 1.289 43.819 42.510 0.033 0.000 2.387 127 c HN 0.392 nan 8.230 nan 0.000 0.546 128 R N 2.345 122.854 120.500 0.016 0.000 2.391 128 R HA 0.511 4.826 4.340 -0.041 0.000 0.310 128 R C -0.786 175.523 176.300 0.014 0.000 1.174 128 R CA -0.240 55.868 56.100 0.013 0.000 1.118 128 R CB 0.009 30.315 30.300 0.009 0.000 1.134 128 R HN 0.482 nan 8.270 nan 0.000 0.524 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.315 4.340 -0.041 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502