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 1hsw_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 0.000 176.530 176.600 -0.116 0.000 0.988 1 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 1 K CB 0.000 32.313 32.500 -0.312 0.000 1.064 2 V N 4.333 124.176 119.914 -0.119 0.000 2.384 2 V HA 0.504 4.625 4.120 0.002 0.000 0.287 2 V C -0.507 175.546 176.094 -0.068 0.000 1.020 2 V CA -0.591 61.715 62.300 0.011 0.000 0.850 2 V CB 0.773 32.631 31.823 0.058 0.000 0.987 2 V HN 0.558 nan 8.190 nan 0.000 0.436 3 F N 2.035 122.000 119.950 0.026 0.000 2.378 3 F HA 0.695 5.224 4.527 0.003 0.000 0.325 3 F C 1.125 176.816 175.800 -0.182 0.000 1.097 3 F CA -0.023 57.920 58.000 -0.095 0.000 1.079 3 F CB 1.231 40.123 39.000 -0.180 0.000 1.240 3 F HN 0.555 nan 8.300 nan 0.000 0.519 4 G N 0.994 109.806 108.800 0.020 0.000 2.389 4 G HA2 0.285 4.247 3.960 0.002 0.000 0.317 4 G HA3 0.285 4.247 3.960 0.002 0.000 0.317 4 G C 0.661 175.383 174.900 -0.297 0.000 1.137 4 G CA -0.598 44.454 45.100 -0.080 0.000 0.870 4 G HN 0.787 nan 8.290 nan 0.000 0.496 5 R N 0.759 121.035 120.500 -0.374 0.000 2.189 5 R HA -0.251 4.090 4.340 0.002 0.000 0.252 5 R C 2.167 178.362 176.300 -0.175 0.000 1.134 5 R CA 2.672 58.565 56.100 -0.345 0.000 0.954 5 R CB -0.639 29.713 30.300 0.088 0.000 0.890 5 R HN 0.562 nan 8.270 nan 0.000 0.443 6 c N -0.071 118.487 118.600 -0.071 0.000 2.457 6 c HA -0.009 4.563 4.570 0.002 0.000 0.278 6 c C 2.515 176.582 174.090 -0.039 0.000 1.309 6 c CA 0.687 56.996 56.329 -0.033 0.000 1.735 6 c CB -0.779 41.728 42.510 -0.005 0.000 1.992 6 c HN 0.653 nan 8.230 nan 0.000 0.493 7 E N 0.603 120.790 120.200 -0.023 0.000 2.051 7 E HA -0.237 4.115 4.350 0.002 0.000 0.192 7 E C 2.038 178.633 176.600 -0.009 0.000 0.991 7 E CA 1.088 57.518 56.400 0.050 0.000 0.799 7 E CB -0.159 29.631 29.700 0.150 0.000 0.748 7 E HN 0.493 nan 8.360 nan 0.000 0.449 8 L N 0.735 121.853 121.223 -0.175 0.000 2.056 8 L HA -0.055 4.287 4.340 0.002 0.000 0.207 8 L C 2.243 178.949 176.870 -0.274 0.000 1.078 8 L CA 2.060 56.617 54.840 -0.472 0.000 0.749 8 L CB -0.697 40.981 42.059 -0.635 0.000 0.901 8 L HN 0.167 nan 8.230 nan 0.000 0.433 9 A N -0.388 122.340 122.820 -0.154 0.000 1.908 9 A HA -0.178 4.143 4.320 0.002 0.000 0.218 9 A C 2.453 180.003 177.584 -0.056 0.000 1.181 9 A CA 2.057 54.058 52.037 -0.060 0.000 0.627 9 A CB -1.219 17.783 19.000 0.004 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.445 10 A N -0.340 122.449 122.820 -0.053 0.000 1.898 10 A HA 0.197 4.519 4.320 0.002 0.000 0.216 10 A C 2.507 180.057 177.584 -0.056 0.000 1.181 10 A CA 2.025 54.038 52.037 -0.041 0.000 0.620 10 A CB -0.998 17.989 19.000 -0.022 0.000 0.819 10 A HN 1.082 nan 8.150 nan 0.000 0.442 11 A N -0.574 122.204 122.820 -0.071 0.000 1.933 11 A HA -0.110 4.211 4.320 0.002 0.000 0.218 11 A C 2.244 179.825 177.584 -0.006 0.000 1.175 11 A CA 1.794 53.807 52.037 -0.040 0.000 0.628 11 A CB -0.519 18.439 19.000 -0.071 0.000 0.814 11 A HN 0.531 nan 8.150 nan 0.000 0.444 12 M N -1.149 118.393 119.600 -0.097 0.000 2.254 12 M HA -0.096 4.386 4.480 0.002 0.000 0.265 12 M C 2.237 178.464 176.300 -0.121 0.000 1.066 12 M CA 1.645 56.866 55.300 -0.133 0.000 1.123 12 M CB -0.207 32.277 32.600 -0.193 0.000 1.388 12 M HN 0.432 nan 8.290 nan 0.000 0.425 13 K N 0.449 120.797 120.400 -0.087 0.000 2.057 13 K HA -0.144 4.177 4.320 0.002 0.000 0.206 13 K C 2.093 178.640 176.600 -0.087 0.000 1.050 13 K CA 1.217 57.462 56.287 -0.071 0.000 0.935 13 K CB 0.016 32.492 32.500 -0.039 0.000 0.715 13 K HN 0.146 nan 8.250 nan 0.000 0.439 14 R N -0.525 119.908 120.500 -0.112 0.000 2.189 14 R HA -0.102 4.239 4.340 0.002 0.000 0.223 14 R C 0.933 177.079 176.300 -0.257 0.000 1.092 14 R CA 1.374 57.364 56.100 -0.183 0.000 0.989 14 R CB -0.026 30.135 30.300 -0.231 0.000 0.876 14 R HN 0.354 nan 8.270 nan 0.000 0.457 15 H N -1.744 117.237 119.070 -0.147 0.000 2.524 15 H HA 0.202 4.759 4.556 0.002 0.000 0.280 15 H C 0.649 175.840 175.328 -0.228 0.000 1.018 15 H CA 0.455 56.394 56.048 -0.183 0.000 1.165 15 H CB 0.973 30.604 29.762 -0.218 0.000 1.411 15 H HN 0.435 nan 8.280 nan 0.000 0.569 16 G N 0.767 109.505 108.800 -0.103 0.000 2.182 16 G HA2 -0.272 3.689 3.960 0.002 0.000 0.248 16 G HA3 -0.272 3.689 3.960 0.002 0.000 0.248 16 G C 0.789 175.566 174.900 -0.205 0.000 1.042 16 G CA 0.349 45.380 45.100 -0.116 0.000 0.775 16 G HN 0.447 nan 8.290 nan 0.000 0.501 17 L N -0.476 120.561 121.223 -0.310 0.000 2.416 17 L HA 0.157 4.498 4.340 0.002 0.000 0.216 17 L C 1.296 178.020 176.870 -0.243 0.000 1.098 17 L CA 0.217 54.710 54.840 -0.579 0.000 0.840 17 L CB 0.016 41.483 42.059 -0.986 0.000 0.981 17 L HN 0.275 nan 8.230 nan 0.000 0.462 18 D N 1.339 121.708 120.400 -0.051 0.000 2.412 18 D HA -0.070 4.571 4.640 0.002 0.000 0.257 18 D C 0.540 176.946 176.300 0.177 0.000 1.217 18 D CA 0.487 54.551 54.000 0.106 0.000 0.897 18 D CB 0.213 41.054 40.800 0.070 0.000 1.132 18 D HN 0.061 nan 8.370 nan 0.000 0.493 19 N N 2.470 121.336 118.700 0.276 0.000 2.741 19 N HA -0.317 4.425 4.740 0.002 0.000 0.251 19 N C -0.667 174.990 175.510 0.245 0.000 1.112 19 N CA 0.389 53.578 53.050 0.233 0.000 0.750 19 N CB -1.906 36.656 38.487 0.124 0.000 1.119 19 N HN 0.537 nan 8.380 nan 0.000 0.561 20 Y N 2.571 123.014 120.300 0.238 0.000 2.650 20 Y HA 0.053 4.604 4.550 0.002 0.000 0.342 20 Y C 1.237 177.342 175.900 0.343 0.000 1.110 20 Y CA 0.386 58.609 58.100 0.206 0.000 1.438 20 Y CB 0.282 38.796 38.460 0.089 0.000 1.181 20 Y HN 0.057 nan 8.280 nan 0.000 0.526 21 R N 3.824 124.126 120.500 -0.330 0.000 3.878 21 R HA -0.194 4.148 4.340 0.002 0.000 0.330 21 R C 1.006 177.241 176.300 -0.108 0.000 1.186 21 R CA 0.978 56.963 56.100 -0.192 0.000 0.885 21 R CB -2.068 28.204 30.300 -0.047 0.000 1.377 21 R HN 1.464 nan 8.270 nan 0.000 0.523 22 G N -1.462 107.278 108.800 -0.100 0.000 2.176 22 G HA2 -0.347 3.615 3.960 0.002 0.000 0.232 22 G HA3 -0.347 3.615 3.960 0.002 0.000 0.232 22 G C -0.292 174.401 174.900 -0.345 0.000 0.986 22 G CA 0.258 45.213 45.100 -0.242 0.000 0.643 22 G HN 0.283 nan 8.290 nan 0.000 0.522 23 Y N 2.590 122.976 120.300 0.143 0.000 2.385 23 Y HA 0.557 5.110 4.550 0.004 0.000 0.341 23 Y C 1.107 177.181 175.900 0.290 0.000 0.965 23 Y CA -0.433 57.744 58.100 0.129 0.000 1.180 23 Y CB 1.187 39.566 38.460 -0.134 0.000 1.139 23 Y HN 0.356 nan 8.280 nan 0.000 0.502 24 S N 3.059 118.942 115.700 0.305 0.000 2.568 24 S HA 0.016 4.487 4.470 0.002 0.000 0.282 24 S C 1.390 176.228 174.600 0.396 0.000 1.338 24 S CA -0.727 57.648 58.200 0.292 0.000 1.045 24 S CB 0.721 64.041 63.200 0.200 0.000 0.873 24 S HN 0.907 nan 8.310 nan 0.000 0.516 25 L N 2.382 123.821 121.223 0.359 0.000 2.082 25 L HA -0.253 4.089 4.340 0.002 0.000 0.223 25 L C 2.599 179.675 176.870 0.343 0.000 1.086 25 L CA 2.351 57.399 54.840 0.348 0.000 0.793 25 L CB -1.468 40.704 42.059 0.188 0.000 0.896 25 L HN 1.069 nan 8.230 nan 0.000 0.441 26 G N -0.838 108.137 108.800 0.291 0.000 2.442 26 G HA2 -0.315 3.647 3.960 0.002 0.000 0.219 26 G HA3 -0.315 3.647 3.960 0.002 0.000 0.219 26 G C 1.334 176.381 174.900 0.244 0.000 1.141 26 G CA 0.842 46.129 45.100 0.311 0.000 0.763 26 G HN 0.446 nan 8.290 nan 0.000 0.554 27 N N 0.269 119.101 118.700 0.219 0.000 2.104 27 N HA -0.127 4.615 4.740 0.002 0.000 0.190 27 N C 1.984 177.418 175.510 -0.126 0.000 1.024 27 N CA 1.386 54.514 53.050 0.131 0.000 0.853 27 N CB -0.297 38.223 38.487 0.055 0.000 1.008 27 N HN 0.599 nan 8.380 nan 0.000 0.424 28 W N 1.169 122.429 121.300 -0.068 0.000 2.409 28 W HA -0.020 4.641 4.660 0.001 0.000 0.299 28 W C 2.409 178.812 176.519 -0.194 0.000 1.203 28 W CA 0.071 57.289 57.345 -0.211 0.000 1.298 28 W CB -0.887 28.463 29.460 -0.183 0.000 1.127 28 W HN -0.204 nan 8.180 nan 0.000 0.528 29 V N -0.234 119.741 119.914 0.102 0.000 2.295 29 V HA -0.348 3.773 4.120 0.002 0.000 0.246 29 V C 2.197 178.137 176.094 -0.255 0.000 1.049 29 V CA 1.787 64.103 62.300 0.027 0.000 1.024 29 V CB -1.406 30.503 31.823 0.144 0.000 0.648 29 V HN 0.435 nan 8.190 nan 0.000 0.447 30 c N 0.310 118.597 118.600 -0.521 0.000 2.429 30 c HA -0.096 4.476 4.570 0.002 0.000 0.277 30 c C 3.085 176.950 174.090 -0.374 0.000 1.262 30 c CA 0.769 56.527 56.329 -0.952 0.000 1.733 30 c CB -1.258 40.877 42.510 -0.625 0.000 2.010 30 c HN 0.592 nan 8.230 nan 0.000 0.483 31 A N 0.705 123.415 122.820 -0.184 0.000 1.851 31 A HA 0.018 4.339 4.320 0.002 0.000 0.216 31 A C 2.542 179.990 177.584 -0.226 0.000 1.195 31 A CA 2.586 54.519 52.037 -0.173 0.000 0.622 31 A CB -1.488 17.226 19.000 -0.475 0.000 0.831 31 A HN 0.917 nan 8.150 nan 0.000 0.444 32 A N -0.267 122.410 122.820 -0.240 0.000 1.948 32 A HA -0.240 4.081 4.320 0.002 0.000 0.220 32 A C 2.055 179.418 177.584 -0.368 0.000 1.177 32 A CA 2.706 54.643 52.037 -0.166 0.000 0.636 32 A CB -0.460 18.555 19.000 0.023 0.000 0.815 32 A HN 0.544 nan 8.150 nan 0.000 0.449 33 K N -0.525 119.466 120.400 -0.681 0.000 2.002 33 K HA -0.078 4.244 4.320 0.002 0.000 0.209 33 K C 1.260 177.319 176.600 -0.902 0.000 1.048 33 K CA 1.917 57.417 56.287 -1.312 0.000 0.930 33 K CB -0.650 30.923 32.500 -1.544 0.000 0.714 33 K HN 0.386 nan 8.250 nan 0.000 0.438 34 F N 0.937 120.658 119.950 -0.382 0.000 2.615 34 F HA 0.160 4.687 4.527 0.002 0.000 0.297 34 F C 2.076 177.793 175.800 -0.139 0.000 1.124 34 F CA 0.400 58.270 58.000 -0.216 0.000 1.451 34 F CB 0.037 38.943 39.000 -0.156 0.000 1.103 34 F HN 0.059 nan 8.300 nan 0.000 0.569 35 E N -0.021 120.176 120.200 -0.005 0.000 2.042 35 E HA -0.050 4.302 4.350 0.002 0.000 0.189 35 E C 2.052 178.649 176.600 -0.004 0.000 0.974 35 E CA 1.658 58.073 56.400 0.025 0.000 0.806 35 E CB -0.331 29.375 29.700 0.011 0.000 0.769 35 E HN 0.363 nan 8.360 nan 0.000 0.451 36 S N -0.598 115.063 115.700 -0.064 0.000 2.666 36 S HA 0.096 4.568 4.470 0.002 0.000 0.239 36 S C 0.477 175.022 174.600 -0.092 0.000 1.031 36 S CA 0.277 58.454 58.200 -0.038 0.000 1.015 36 S CB 0.212 63.423 63.200 0.019 0.000 0.981 36 S HN 0.143 nan 8.310 nan 0.000 0.547 37 N N 1.207 119.747 118.700 -0.268 0.000 2.740 37 N HA -0.233 4.508 4.740 0.002 0.000 0.248 37 N C -0.495 174.885 175.510 -0.217 0.000 1.062 37 N CA 0.811 53.615 53.050 -0.411 0.000 0.704 37 N CB -2.446 35.923 38.487 -0.197 0.000 0.968 37 N HN 0.505 nan 8.380 nan 0.000 0.547 38 F N -3.836 116.107 119.950 -0.012 0.000 3.034 38 F HA -0.275 4.253 4.527 0.002 0.000 0.286 38 F C 0.788 176.674 175.800 0.143 0.000 0.804 38 F CA 0.738 58.779 58.000 0.070 0.000 1.161 38 F CB -2.047 37.014 39.000 0.102 0.000 1.317 38 F HN 0.452 nan 8.300 nan 0.000 0.453 39 N N 0.800 119.636 118.700 0.227 0.000 2.437 39 N HA 0.254 4.995 4.740 0.002 0.000 0.259 39 N C 1.242 176.847 175.510 0.159 0.000 0.983 39 N CA 0.666 53.815 53.050 0.165 0.000 0.937 39 N CB 1.401 39.943 38.487 0.092 0.000 1.122 39 N HN 0.222 nan 8.380 nan 0.000 0.499 40 T N 0.424 115.081 114.554 0.172 0.000 3.007 40 T HA -0.071 4.280 4.350 0.002 0.000 0.270 40 T C 0.976 175.745 174.700 0.115 0.000 1.107 40 T CA 1.080 63.276 62.100 0.160 0.000 1.118 40 T CB 0.073 69.040 68.868 0.165 0.000 0.889 40 T HN 0.477 nan 8.240 nan 0.000 0.506 41 Q N 0.636 120.489 119.800 0.088 0.000 2.360 41 Q HA 0.410 4.752 4.340 0.002 0.000 0.202 41 Q C 0.960 176.998 176.000 0.063 0.000 0.915 41 Q CA 0.100 55.948 55.803 0.075 0.000 0.943 41 Q CB 0.223 28.992 28.738 0.051 0.000 1.064 41 Q HN 0.723 nan 8.270 nan 0.000 0.511 42 A N 2.263 125.119 122.820 0.060 0.000 2.548 42 A HA 0.227 4.548 4.320 0.002 0.000 0.247 42 A C 0.439 178.022 177.584 -0.002 0.000 1.067 42 A CA 0.424 52.479 52.037 0.030 0.000 0.757 42 A CB -0.055 18.966 19.000 0.034 0.000 0.996 42 A HN 0.216 nan 8.150 nan 0.000 0.504 43 T N 0.637 115.154 114.554 -0.061 0.000 2.886 43 T HA 0.601 4.953 4.350 0.002 0.000 0.292 43 T C -0.876 173.731 174.700 -0.154 0.000 1.012 43 T CA -0.938 61.046 62.100 -0.194 0.000 0.982 43 T CB 1.518 70.233 68.868 -0.255 0.000 1.018 43 T HN 0.730 nan 8.240 nan 0.000 0.451 44 N N 2.364 120.955 118.700 -0.183 0.000 2.410 44 N HA 0.245 4.987 4.740 0.002 0.000 0.287 44 N C -0.996 174.447 175.510 -0.112 0.000 1.044 44 N CA -0.633 52.355 53.050 -0.103 0.000 0.881 44 N CB 2.023 40.485 38.487 -0.042 0.000 1.405 44 N HN 0.546 nan 8.380 nan 0.000 0.490 45 R N 2.663 123.114 120.500 -0.082 0.000 2.340 45 R HA 0.260 4.601 4.340 0.002 0.000 0.300 45 R C -0.551 175.729 176.300 -0.033 0.000 1.069 45 R CA -0.198 55.865 56.100 -0.061 0.000 0.984 45 R CB 0.510 30.782 30.300 -0.048 0.000 1.003 45 R HN 0.658 nan 8.270 nan 0.000 0.459 46 N N -0.937 117.748 118.700 -0.025 0.000 2.459 46 N HA 0.118 4.859 4.740 0.002 0.000 0.288 46 N C 1.077 176.579 175.510 -0.014 0.000 1.186 46 N CA -0.490 52.554 53.050 -0.011 0.000 0.917 46 N CB 1.399 39.885 38.487 -0.003 0.000 1.219 46 N HN 0.468 nan 8.380 nan 0.000 0.525 47 T N -2.983 111.566 114.554 -0.009 0.000 2.929 47 T HA -0.177 4.174 4.350 0.002 0.000 0.271 47 T C 0.894 175.584 174.700 -0.017 0.000 1.085 47 T CA 1.154 63.248 62.100 -0.010 0.000 1.125 47 T CB -0.302 68.563 68.868 -0.004 0.000 0.874 47 T HN 0.683 nan 8.240 nan 0.000 0.494 48 D N 0.500 120.886 120.400 -0.023 0.000 2.325 48 D HA 0.245 4.886 4.640 0.002 0.000 0.225 48 D C 1.613 177.882 176.300 -0.052 0.000 1.096 48 D CA 0.534 54.510 54.000 -0.039 0.000 0.844 48 D CB -0.396 40.375 40.800 -0.049 0.000 0.925 48 D HN 0.573 nan 8.370 nan 0.000 0.513 49 G N 0.637 109.414 108.800 -0.039 0.000 2.317 49 G HA2 -0.311 3.651 3.960 0.002 0.000 0.227 49 G HA3 -0.311 3.651 3.960 0.002 0.000 0.227 49 G C 0.530 175.411 174.900 -0.030 0.000 1.042 49 G CA 0.353 45.431 45.100 -0.036 0.000 0.623 49 G HN 0.792 nan 8.290 nan 0.000 0.509 50 S N 0.078 115.752 115.700 -0.042 0.000 2.608 50 S HA 0.671 5.143 4.470 0.002 0.000 0.261 50 S C 0.000 174.604 174.600 0.006 0.000 1.314 50 S CA 0.940 59.130 58.200 -0.017 0.000 0.992 50 S CB 1.825 64.991 63.200 -0.057 0.000 0.935 50 S HN 0.862 nan 8.310 nan 0.000 0.564 51 T N 1.182 115.770 114.554 0.057 0.000 2.909 51 T HA 0.441 4.792 4.350 0.002 0.000 0.299 51 T C -1.626 173.057 174.700 -0.028 0.000 1.073 51 T CA -0.768 61.285 62.100 -0.078 0.000 0.999 51 T CB 1.415 70.113 68.868 -0.285 0.000 1.098 51 T HN 0.637 nan 8.240 nan 0.000 0.477 52 D N 1.765 122.094 120.400 -0.118 0.000 2.232 52 D HA 0.383 5.024 4.640 0.002 0.000 0.242 52 D C -0.885 175.352 176.300 -0.105 0.000 1.093 52 D CA -0.007 54.012 54.000 0.031 0.000 0.845 52 D CB 1.107 41.948 40.800 0.068 0.000 1.124 52 D HN 0.399 nan 8.370 nan 0.000 0.467 53 Y N 0.320 120.681 120.300 0.101 0.000 2.429 53 Y HA 0.503 5.055 4.550 0.002 0.000 0.342 53 Y C 1.193 177.148 175.900 0.092 0.000 1.004 53 Y CA -0.395 57.757 58.100 0.086 0.000 1.075 53 Y CB 2.076 40.583 38.460 0.078 0.000 1.214 53 Y HN 0.647 nan 8.280 nan 0.000 0.455 54 G N 1.664 110.599 108.800 0.225 0.000 2.741 54 G HA2 -0.309 3.652 3.960 0.002 0.000 0.222 54 G HA3 -0.309 3.652 3.960 0.002 0.000 0.222 54 G C 0.621 175.597 174.900 0.127 0.000 1.364 54 G CA -0.025 45.174 45.100 0.165 0.000 0.866 54 G HN 0.883 nan 8.290 nan 0.000 0.555 55 I N -1.217 119.421 120.570 0.112 0.000 2.423 55 I HA -0.054 4.118 4.170 0.002 0.000 0.254 55 I C 1.749 177.884 176.117 0.030 0.000 1.151 55 I CA 1.393 62.745 61.300 0.086 0.000 1.421 55 I CB -0.066 37.987 38.000 0.089 0.000 1.079 55 I HN 0.315 nan 8.210 nan 0.000 0.431 56 L N 0.782 122.034 121.223 0.049 0.000 3.014 56 L HA 0.254 4.596 4.340 0.002 0.000 0.263 56 L C 0.180 177.205 176.870 0.259 0.000 1.207 56 L CA 0.141 54.997 54.840 0.027 0.000 1.017 56 L CB -0.516 41.537 42.059 -0.011 0.000 1.360 56 L HN 0.234 nan 8.230 nan 0.000 0.560 57 Q N 0.900 120.827 119.800 0.212 0.000 2.429 57 Q HA -0.218 4.123 4.340 0.002 0.000 0.365 57 Q C 0.028 176.213 176.000 0.310 0.000 1.384 57 Q CA 0.939 56.885 55.803 0.238 0.000 1.089 57 Q CB -1.371 27.489 28.738 0.204 0.000 1.264 57 Q HN 0.426 nan 8.270 nan 0.000 0.342 58 I N 1.063 121.816 120.570 0.305 0.000 2.441 58 I HA 0.097 4.268 4.170 0.002 0.000 0.287 58 I C 1.256 177.586 176.117 0.354 0.000 1.049 58 I CA -0.179 61.296 61.300 0.292 0.000 1.381 58 I CB 0.681 38.819 38.000 0.229 0.000 1.409 58 I HN 0.202 nan 8.210 nan 0.000 0.523 59 N N 3.848 122.783 118.700 0.391 0.000 2.514 59 N HA 0.004 4.745 4.740 0.002 0.000 0.277 59 N C 0.987 176.693 175.510 0.326 0.000 1.126 59 N CA -0.044 53.222 53.050 0.360 0.000 0.978 59 N CB 1.275 39.966 38.487 0.339 0.000 1.106 59 N HN 0.720 nan 8.380 nan 0.000 0.461 60 S N 3.078 118.916 115.700 0.229 0.000 2.522 60 S HA -0.062 4.409 4.470 0.002 0.000 0.227 60 S C 1.666 176.227 174.600 -0.065 0.000 0.986 60 S CA 0.180 58.451 58.200 0.119 0.000 0.929 60 S CB 0.131 63.459 63.200 0.212 0.000 0.769 60 S HN 0.636 nan 8.310 nan 0.000 0.529 61 R N 0.451 120.827 120.500 -0.206 0.000 2.115 61 R HA 0.145 4.487 4.340 0.002 0.000 0.226 61 R C 1.131 176.977 176.300 -0.757 0.000 1.100 61 R CA 1.446 57.212 56.100 -0.556 0.000 0.980 61 R CB -0.518 29.305 30.300 -0.795 0.000 0.875 61 R HN 0.661 nan 8.270 nan 0.000 0.445 62 W N -2.957 118.169 121.300 -0.289 0.000 3.063 62 W HA 0.245 4.906 4.660 0.003 0.000 0.246 62 W C 1.299 177.343 176.519 -0.792 0.000 1.145 62 W CA -0.657 56.279 57.345 -0.682 0.000 1.510 62 W CB -0.175 28.585 29.460 -1.167 0.000 0.904 62 W HN -0.029 nan 8.180 nan 0.000 0.679 63 W N 0.188 121.611 121.300 0.205 0.000 2.640 63 W HA 0.210 4.872 4.660 0.003 0.000 0.271 63 W C 0.958 177.509 176.519 0.054 0.000 1.218 63 W CA 0.214 57.632 57.345 0.121 0.000 1.382 63 W CB -0.367 29.163 29.460 0.117 0.000 1.067 63 W HN -0.301 nan 8.180 nan 0.000 0.590 64 c N -0.690 118.020 118.600 0.183 0.000 3.154 64 c HA 0.701 5.273 4.570 0.002 0.000 0.312 64 c C -0.641 173.439 174.090 -0.017 0.000 1.349 64 c CA -1.311 55.054 56.329 0.059 0.000 1.518 64 c CB 1.028 43.536 42.510 -0.004 0.000 1.934 64 c HN 0.180 nan 8.230 nan 0.000 0.462 65 N N 0.702 119.370 118.700 -0.054 0.000 2.417 65 N HA 0.459 5.200 4.740 0.002 0.000 0.274 65 N C -0.046 175.403 175.510 -0.100 0.000 0.987 65 N CA -0.148 52.864 53.050 -0.063 0.000 0.912 65 N CB 1.073 39.534 38.487 -0.043 0.000 1.177 65 N HN 0.838 nan 8.380 nan 0.000 0.490 66 D N 2.410 122.760 120.400 -0.084 0.000 2.431 66 D HA 0.181 4.822 4.640 0.002 0.000 0.213 66 D C 1.066 177.359 176.300 -0.013 0.000 1.130 66 D CA 0.113 54.069 54.000 -0.072 0.000 0.834 66 D CB -0.419 40.377 40.800 -0.006 0.000 0.985 66 D HN 0.724 nan 8.370 nan 0.000 0.504 67 G N 2.204 110.991 108.800 -0.021 0.000 2.186 67 G HA2 -0.397 3.564 3.960 0.002 0.000 0.266 67 G HA3 -0.397 3.564 3.960 0.002 0.000 0.266 67 G C 0.862 175.759 174.900 -0.004 0.000 0.982 67 G CA 0.712 45.804 45.100 -0.013 0.000 0.670 67 G HN 0.649 nan 8.290 nan 0.000 0.533 68 R N -1.330 119.172 120.500 0.005 0.000 2.569 68 R HA 0.392 4.734 4.340 0.002 0.000 0.422 68 R C -0.357 175.941 176.300 -0.004 0.000 0.980 68 R CA 0.141 56.245 56.100 0.006 0.000 1.164 68 R CB 0.036 30.350 30.300 0.023 0.000 1.520 68 R HN 0.171 nan 8.270 nan 0.000 0.567 69 T N 3.699 118.240 114.554 -0.021 0.000 2.791 69 T HA 0.373 4.725 4.350 0.002 0.000 0.288 69 T C -2.577 172.075 174.700 -0.080 0.000 0.999 69 T CA -1.539 60.531 62.100 -0.050 0.000 0.952 69 T CB 1.905 70.738 68.868 -0.059 0.000 0.938 69 T HN 0.070 nan 8.240 nan 0.000 0.444 70 P HA 0.223 nan 4.420 nan 0.000 0.266 70 P C 0.893 178.115 177.300 -0.129 0.000 1.215 70 P CA 0.356 63.403 63.100 -0.089 0.000 0.763 70 P CB 0.398 32.053 31.700 -0.075 0.000 0.806 71 G N 2.068 110.800 108.800 -0.114 0.000 2.143 71 G HA2 -0.270 3.691 3.960 0.002 0.000 0.248 71 G HA3 -0.270 3.691 3.960 0.002 0.000 0.248 71 G C 0.409 175.196 174.900 -0.188 0.000 0.991 71 G CA 0.202 45.220 45.100 -0.137 0.000 0.689 71 G HN 0.802 nan 8.290 nan 0.000 0.522 72 S N -0.507 115.091 115.700 -0.170 0.000 2.573 72 S HA 0.271 4.742 4.470 0.002 0.000 0.297 72 S C 1.721 176.239 174.600 -0.136 0.000 1.280 72 S CA 0.596 58.688 58.200 -0.179 0.000 1.061 72 S CB 0.397 63.529 63.200 -0.113 0.000 0.812 72 S HN 0.424 nan 8.310 nan 0.000 0.500 73 R N 2.445 122.862 120.500 -0.138 0.000 2.307 73 R HA 0.111 4.452 4.340 0.002 0.000 0.200 73 R C 0.414 176.681 176.300 -0.056 0.000 0.893 73 R CA 0.104 56.165 56.100 -0.066 0.000 1.042 73 R CB -0.643 29.663 30.300 0.011 0.000 1.059 73 R HN 0.840 nan 8.270 nan 0.000 0.530 74 N N 1.699 120.365 118.700 -0.058 0.000 2.699 74 N HA -0.176 4.565 4.740 0.002 0.000 0.256 74 N C 0.441 175.968 175.510 0.028 0.000 0.993 74 N CA 0.112 53.160 53.050 -0.005 0.000 0.759 74 N CB -0.597 37.887 38.487 -0.006 0.000 0.906 74 N HN 0.070 nan 8.380 nan 0.000 0.541 75 L N -0.864 120.369 121.223 0.018 0.000 2.275 75 L HA -0.007 4.334 4.340 0.002 0.000 0.215 75 L C 2.124 179.137 176.870 0.238 0.000 1.119 75 L CA 0.932 55.822 54.840 0.084 0.000 0.790 75 L CB -0.899 41.111 42.059 -0.082 0.000 0.919 75 L HN 0.602 nan 8.230 nan 0.000 0.443 76 c N -0.931 117.846 118.600 0.295 0.000 2.697 76 c HA 0.140 4.712 4.570 0.002 0.000 0.267 76 c C 1.427 175.589 174.090 0.121 0.000 1.278 76 c CA -0.399 56.067 56.329 0.228 0.000 1.708 76 c CB -1.724 40.927 42.510 0.236 0.000 1.860 76 c HN 0.723 nan 8.230 nan 0.000 0.589 77 N N 0.301 119.058 118.700 0.094 0.000 2.727 77 N HA -0.230 4.512 4.740 0.002 0.000 0.251 77 N C -0.909 174.624 175.510 0.038 0.000 1.040 77 N CA 0.186 53.267 53.050 0.052 0.000 0.712 77 N CB -0.631 37.884 38.487 0.047 0.000 0.912 77 N HN 0.507 nan 8.380 nan 0.000 0.545 78 I N 0.749 121.340 120.570 0.035 0.000 2.692 78 I HA 0.458 4.630 4.170 0.002 0.000 0.293 78 I C -2.508 173.598 176.117 -0.019 0.000 1.200 78 I CA -2.030 59.277 61.300 0.012 0.000 1.036 78 I CB 2.173 40.185 38.000 0.021 0.000 1.258 78 I HN -0.071 nan 8.210 nan 0.000 0.421 79 P HA 0.173 nan 4.420 nan 0.000 0.276 79 P C 0.534 177.754 177.300 -0.134 0.000 1.235 79 P CA -0.203 62.851 63.100 -0.076 0.000 0.772 79 P CB 0.504 32.170 31.700 -0.056 0.000 0.871 80 c N 1.633 120.082 118.600 -0.252 0.000 2.397 80 c HA -0.162 4.409 4.570 0.002 0.000 0.286 80 c C 2.602 176.460 174.090 -0.386 0.000 1.308 80 c CA 1.954 57.989 56.329 -0.491 0.000 1.805 80 c CB -1.865 39.962 42.510 -1.138 0.000 1.952 80 c HN 0.668 nan 8.230 nan 0.000 0.518 81 S N 1.379 116.947 115.700 -0.220 0.000 2.447 81 S HA -0.019 4.453 4.470 0.002 0.000 0.233 81 S C 1.867 176.451 174.600 -0.028 0.000 1.006 81 S CA 1.130 59.284 58.200 -0.077 0.000 0.957 81 S CB -0.414 62.764 63.200 -0.036 0.000 0.773 81 S HN 0.657 nan 8.310 nan 0.000 0.507 82 A N 1.620 124.416 122.820 -0.039 0.000 2.121 82 A HA 0.282 4.604 4.320 0.002 0.000 0.218 82 A C 2.044 179.632 177.584 0.007 0.000 1.154 82 A CA 0.764 52.794 52.037 -0.011 0.000 0.679 82 A CB -0.668 18.324 19.000 -0.015 0.000 0.795 82 A HN 0.579 nan 8.150 nan 0.000 0.458 83 L N -0.907 120.322 121.223 0.009 0.000 2.599 83 L HA 0.116 4.457 4.340 0.002 0.000 0.230 83 L C 1.363 178.291 176.870 0.097 0.000 1.141 83 L CA 0.176 55.049 54.840 0.054 0.000 0.877 83 L CB -0.137 41.968 42.059 0.077 0.000 1.009 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 L N -1.373 119.905 121.223 0.093 0.000 2.640 84 L HA 0.150 4.492 4.340 0.002 0.000 0.230 84 L C 1.281 178.199 176.870 0.079 0.000 1.123 84 L CA -0.138 54.769 54.840 0.112 0.000 0.900 84 L CB 0.294 42.431 42.059 0.131 0.000 1.146 84 L HN 0.104 nan 8.230 nan 0.000 0.484 85 S N -0.928 114.809 115.700 0.063 0.000 2.600 85 S HA 0.083 4.555 4.470 0.002 0.000 0.265 85 S C 1.428 176.066 174.600 0.064 0.000 1.325 85 S CA -0.262 57.967 58.200 0.049 0.000 1.002 85 S CB 1.505 64.727 63.200 0.036 0.000 0.921 85 S HN 0.156 nan 8.310 nan 0.000 0.554 86 S N 1.143 116.869 115.700 0.044 0.000 2.428 86 S HA -0.002 4.470 4.470 0.002 0.000 0.230 86 S C 0.404 175.067 174.600 0.105 0.000 1.014 86 S CA 0.450 58.672 58.200 0.036 0.000 0.957 86 S CB -0.286 62.900 63.200 -0.022 0.000 0.784 86 S HN 0.816 nan 8.310 nan 0.000 0.499 87 D N 1.599 122.050 120.400 0.084 0.000 2.343 87 D HA 0.085 4.726 4.640 0.002 0.000 0.255 87 D C 0.934 177.275 176.300 0.067 0.000 1.187 87 D CA -0.273 53.782 54.000 0.092 0.000 0.875 87 D CB 0.529 41.363 40.800 0.057 0.000 1.136 87 D HN 0.341 nan 8.370 nan 0.000 0.469 88 I N 0.718 121.320 120.570 0.053 0.000 3.684 88 I HA 0.030 4.201 4.170 0.002 0.000 0.304 88 I C 1.328 177.292 176.117 -0.255 0.000 1.278 88 I CA -0.253 61.005 61.300 -0.070 0.000 1.272 88 I CB -0.072 37.855 38.000 -0.123 0.000 1.029 88 I HN 0.084 nan 8.210 nan 0.000 0.458 89 T N 1.846 116.255 114.554 -0.242 0.000 2.635 89 T HA -0.207 4.144 4.350 0.002 0.000 0.267 89 T C 2.146 176.722 174.700 -0.207 0.000 1.040 89 T CA 2.156 64.066 62.100 -0.316 0.000 1.156 89 T CB -0.271 68.559 68.868 -0.063 0.000 0.863 89 T HN 0.637 nan 8.240 nan 0.000 0.430 90 A N 1.136 123.893 122.820 -0.105 0.000 1.933 90 A HA -0.071 4.251 4.320 0.002 0.000 0.218 90 A C 2.595 180.137 177.584 -0.070 0.000 1.175 90 A CA 1.885 53.882 52.037 -0.067 0.000 0.628 90 A CB -0.730 18.255 19.000 -0.026 0.000 0.814 90 A HN 0.455 nan 8.150 nan 0.000 0.444 91 S N -0.452 115.203 115.700 -0.075 0.000 2.402 91 S HA -0.092 4.379 4.470 0.002 0.000 0.229 91 S C 1.846 176.383 174.600 -0.104 0.000 1.021 91 S CA 1.301 59.472 58.200 -0.050 0.000 0.974 91 S CB -0.327 62.858 63.200 -0.024 0.000 0.800 91 S HN 0.351 nan 8.310 nan 0.000 0.484 92 V N 3.001 122.787 119.914 -0.213 0.000 2.307 92 V HA -0.132 3.989 4.120 0.002 0.000 0.245 92 V C 2.098 178.031 176.094 -0.269 0.000 1.045 92 V CA 1.452 63.567 62.300 -0.308 0.000 1.024 92 V CB -0.713 30.823 31.823 -0.478 0.000 0.651 92 V HN 0.425 nan 8.190 nan 0.000 0.449 93 N N -0.570 118.004 118.700 -0.211 0.000 2.223 93 N HA -0.169 4.572 4.740 0.002 0.000 0.185 93 N C 1.817 177.267 175.510 -0.100 0.000 1.016 93 N CA 1.702 54.660 53.050 -0.154 0.000 0.863 93 N CB -0.680 37.746 38.487 -0.101 0.000 0.983 93 N HN 0.566 nan 8.380 nan 0.000 0.429 94 c N 0.803 119.360 118.600 -0.073 0.000 2.486 94 c HA 0.242 4.814 4.570 0.002 0.000 0.279 94 c C 2.773 176.804 174.090 -0.099 0.000 1.302 94 c CA 0.813 57.113 56.329 -0.048 0.000 1.720 94 c CB -1.121 41.390 42.510 0.002 0.000 2.030 94 c HN 0.452 nan 8.230 nan 0.000 0.490 95 A N 0.337 123.133 122.820 -0.039 0.000 1.978 95 A HA -0.191 4.131 4.320 0.002 0.000 0.220 95 A C 2.191 179.852 177.584 0.128 0.000 1.170 95 A CA 1.814 53.925 52.037 0.123 0.000 0.636 95 A CB -0.577 18.535 19.000 0.187 0.000 0.810 95 A HN 0.767 nan 8.150 nan 0.000 0.448 96 K N -0.368 119.994 120.400 -0.063 0.000 2.148 96 K HA -0.098 4.224 4.320 0.002 0.000 0.204 96 K C 1.965 178.638 176.600 0.122 0.000 1.050 96 K CA 1.509 57.758 56.287 -0.064 0.000 0.942 96 K CB -0.098 32.158 32.500 -0.405 0.000 0.724 96 K HN 0.455 nan 8.250 nan 0.000 0.446 97 K N 0.461 120.863 120.400 0.003 0.000 2.116 97 K HA 0.004 4.326 4.320 0.002 0.000 0.203 97 K C 1.999 178.523 176.600 -0.127 0.000 1.052 97 K CA 0.855 57.142 56.287 0.001 0.000 0.952 97 K CB 0.036 32.550 32.500 0.024 0.000 0.729 97 K HN 0.049 nan 8.250 nan 0.000 0.446 98 I N 0.467 120.796 120.570 -0.403 0.000 2.252 98 I HA -0.229 3.942 4.170 0.002 0.000 0.245 98 I C 2.273 178.225 176.117 -0.276 0.000 1.102 98 I CA 0.822 61.692 61.300 -0.717 0.000 1.385 98 I CB -0.134 37.232 38.000 -1.057 0.000 1.064 98 I HN -0.026 nan 8.210 nan 0.000 0.414 99 V N -0.498 119.392 119.914 -0.040 0.000 2.809 99 V HA -0.188 3.934 4.120 0.002 0.000 0.256 99 V C 2.312 178.476 176.094 0.117 0.000 1.080 99 V CA 2.069 64.424 62.300 0.093 0.000 1.102 99 V CB 0.049 32.083 31.823 0.351 0.000 0.705 99 V HN 0.379 nan 8.190 nan 0.000 0.475 100 S N 0.051 115.830 115.700 0.131 0.000 2.356 100 S HA -0.064 4.408 4.470 0.002 0.000 0.219 100 S C 1.426 176.061 174.600 0.059 0.000 1.036 100 S CA 1.091 59.351 58.200 0.101 0.000 0.965 100 S CB -0.278 63.002 63.200 0.133 0.000 0.864 100 S HN 0.665 nan 8.310 nan 0.000 0.471 101 D N 1.296 121.733 120.400 0.062 0.000 2.371 101 D HA 0.223 4.864 4.640 0.002 0.000 0.234 101 D C 0.889 177.216 176.300 0.046 0.000 1.049 101 D CA 0.356 54.400 54.000 0.073 0.000 0.907 101 D CB 0.083 40.972 40.800 0.147 0.000 0.891 101 D HN 0.448 nan 8.370 nan 0.000 0.531 102 G N -0.021 108.787 108.800 0.013 0.000 2.894 102 G HA2 -0.058 3.904 3.960 0.002 0.000 0.164 102 G HA3 -0.058 3.904 3.960 0.002 0.000 0.164 102 G C 0.039 174.928 174.900 -0.019 0.000 1.180 102 G CA -0.452 44.640 45.100 -0.013 0.000 0.997 102 G HN -0.096 nan 8.290 nan 0.000 0.572 103 N N 1.404 120.078 118.700 -0.043 0.000 2.523 103 N HA 0.252 4.993 4.740 0.002 0.000 0.208 103 N C 1.336 176.833 175.510 -0.022 0.000 1.313 103 N CA 1.386 54.421 53.050 -0.024 0.000 0.853 103 N CB -0.602 37.863 38.487 -0.036 0.000 1.090 103 N HN 1.191 nan 8.380 nan 0.000 0.463 104 G N 1.054 109.842 108.800 -0.021 0.000 2.556 104 G HA2 -0.335 3.626 3.960 0.002 0.000 0.283 104 G HA3 -0.335 3.626 3.960 0.002 0.000 0.283 104 G C 0.653 175.392 174.900 -0.269 0.000 1.177 104 G CA 0.314 45.400 45.100 -0.023 0.000 0.978 104 G HN 0.369 nan 8.290 nan 0.000 0.554 105 M N 1.675 120.897 119.600 -0.629 0.000 2.505 105 M HA 0.136 4.617 4.480 0.002 0.000 0.230 105 M C 1.586 177.691 176.300 -0.325 0.000 1.153 105 M CA 0.097 54.911 55.300 -0.810 0.000 0.997 105 M CB -0.128 31.159 32.600 -2.188 0.000 1.606 105 M HN 0.401 nan 8.290 nan 0.000 0.481 106 N N 1.164 119.801 118.700 -0.104 0.000 2.550 106 N HA -0.002 4.739 4.740 0.002 0.000 0.186 106 N C 1.599 177.097 175.510 -0.019 0.000 1.110 106 N CA 0.620 53.730 53.050 0.099 0.000 0.912 106 N CB -0.094 38.449 38.487 0.093 0.000 0.968 106 N HN 0.339 nan 8.380 nan 0.000 0.448 107 A N -0.327 122.345 122.820 -0.248 0.000 2.070 107 A HA -0.081 4.240 4.320 0.002 0.000 0.220 107 A C 0.294 177.615 177.584 -0.439 0.000 1.159 107 A CA 0.541 52.277 52.037 -0.501 0.000 0.656 107 A CB -0.168 18.184 19.000 -1.081 0.000 0.800 107 A HN 0.256 nan 8.150 nan 0.000 0.453 108 W N -0.487 120.799 121.300 -0.024 0.000 2.299 108 W HA 0.387 5.049 4.660 0.002 0.000 0.319 108 W C 0.925 177.509 176.519 0.108 0.000 1.008 108 W CA -1.016 56.346 57.345 0.029 0.000 1.384 108 W CB 1.036 30.481 29.460 -0.024 0.000 1.220 108 W HN -0.013 nan 8.180 nan 0.000 0.402 109 V N 4.486 124.545 119.914 0.242 0.000 2.392 109 V HA -0.294 3.827 4.120 0.002 0.000 0.249 109 V C 2.007 178.180 176.094 0.132 0.000 1.059 109 V CA 3.018 65.414 62.300 0.161 0.000 1.051 109 V CB -0.271 31.606 31.823 0.089 0.000 0.658 109 V HN 0.572 nan 8.190 nan 0.000 0.455 110 A N -1.019 121.894 122.820 0.154 0.000 1.933 110 A HA -0.261 4.061 4.320 0.002 0.000 0.218 110 A C 1.940 179.546 177.584 0.036 0.000 1.175 110 A CA 1.894 53.967 52.037 0.059 0.000 0.628 110 A CB -1.057 18.008 19.000 0.108 0.000 0.814 110 A HN 0.883 nan 8.150 nan 0.000 0.444 111 W N 0.517 121.805 121.300 -0.021 0.000 2.355 111 W HA -0.127 4.533 4.660 0.001 0.000 0.309 111 W C 2.349 178.832 176.519 -0.060 0.000 1.206 111 W CA 1.817 59.121 57.345 -0.070 0.000 1.284 111 W CB -0.188 29.216 29.460 -0.093 0.000 1.145 111 W HN 0.194 nan 8.180 nan 0.000 0.502 112 R N 0.037 120.571 120.500 0.056 0.000 2.091 112 R HA -0.182 4.160 4.340 0.002 0.000 0.238 112 R C 1.760 177.887 176.300 -0.289 0.000 1.136 112 R CA 1.774 57.759 56.100 -0.191 0.000 0.959 112 R CB -0.543 29.807 30.300 0.083 0.000 0.856 112 R HN 0.256 nan 8.270 nan 0.000 0.437 113 N N -0.290 118.289 118.700 -0.203 0.000 2.333 113 N HA -0.036 4.705 4.740 0.002 0.000 0.178 113 N C 1.276 176.611 175.510 -0.293 0.000 1.018 113 N CA 0.812 53.736 53.050 -0.210 0.000 0.882 113 N CB 0.171 38.565 38.487 -0.155 0.000 0.984 113 N HN 0.078 nan 8.380 nan 0.000 0.434 114 R N -0.866 119.398 120.500 -0.393 0.000 2.437 114 R HA 0.319 4.661 4.340 0.002 0.000 0.257 114 R C 0.618 176.721 176.300 -0.327 0.000 0.927 114 R CA 0.102 55.910 56.100 -0.488 0.000 1.078 114 R CB 0.278 29.920 30.300 -1.097 0.000 1.161 114 R HN 0.237 nan 8.270 nan 0.000 0.529 115 c N -0.591 117.757 118.600 -0.421 0.000 3.264 115 c HA 0.215 4.787 4.570 0.002 0.000 0.555 115 c C 1.006 174.804 174.090 -0.486 0.000 1.349 115 c CA -0.595 55.529 56.329 -0.342 0.000 2.522 115 c CB 0.490 42.811 42.510 -0.316 0.000 3.588 115 c HN 0.200 nan 8.230 nan 0.000 0.547 116 K N 1.708 121.521 120.400 -0.979 0.000 2.453 116 K HA 0.324 4.645 4.320 0.002 0.000 0.280 116 K C 1.133 177.531 176.600 -0.337 0.000 1.045 116 K CA 1.333 57.121 56.287 -0.831 0.000 1.059 116 K CB -0.253 31.579 32.500 -1.113 0.000 0.901 116 K HN 0.691 nan 8.250 nan 0.000 0.475 117 G N 2.707 111.417 108.800 -0.151 0.000 2.153 117 G HA2 -0.302 3.659 3.960 0.002 0.000 0.252 117 G HA3 -0.302 3.659 3.960 0.002 0.000 0.252 117 G C 0.140 175.016 174.900 -0.041 0.000 0.994 117 G CA 0.787 45.847 45.100 -0.067 0.000 0.698 117 G HN 0.877 nan 8.290 nan 0.000 0.521 118 T N -2.790 111.749 114.554 -0.025 0.000 2.937 118 T HA 0.559 4.911 4.350 0.002 0.000 0.283 118 T C -0.131 174.609 174.700 0.067 0.000 1.012 118 T CA 0.126 62.238 62.100 0.021 0.000 0.997 118 T CB 2.079 70.975 68.868 0.047 0.000 1.136 118 T HN 0.121 nan 8.240 nan 0.000 0.551 119 D N 1.172 121.613 120.400 0.068 0.000 2.416 119 D HA 0.144 4.785 4.640 0.002 0.000 0.240 119 D C 1.508 177.886 176.300 0.130 0.000 1.250 119 D CA -0.491 53.553 54.000 0.073 0.000 0.967 119 D CB 0.008 40.826 40.800 0.031 0.000 1.059 119 D HN 0.523 nan 8.370 nan 0.000 0.512 120 V N 1.563 121.596 119.914 0.199 0.000 3.305 120 V HA -0.112 4.010 4.120 0.002 0.000 0.269 120 V C 1.871 178.148 176.094 0.305 0.000 1.157 120 V CA 0.823 63.337 62.300 0.357 0.000 1.157 120 V CB -0.601 31.425 31.823 0.338 0.000 0.772 120 V HN 0.296 nan 8.190 nan 0.000 0.498 121 Q N 1.227 121.123 119.800 0.160 0.000 2.291 121 Q HA 0.103 4.445 4.340 0.002 0.000 0.205 121 Q C 2.267 178.295 176.000 0.046 0.000 0.970 121 Q CA 1.663 57.531 55.803 0.109 0.000 0.876 121 Q CB -0.671 28.107 28.738 0.067 0.000 0.935 121 Q HN 0.767 nan 8.270 nan 0.000 0.455 122 A N -1.010 121.783 122.820 -0.045 0.000 2.024 122 A HA -0.179 4.143 4.320 0.002 0.000 0.220 122 A C 1.495 178.893 177.584 -0.311 0.000 1.164 122 A CA 1.223 53.126 52.037 -0.224 0.000 0.643 122 A CB -0.926 17.853 19.000 -0.369 0.000 0.806 122 A HN 0.610 nan 8.150 nan 0.000 0.451 123 W N -0.086 121.260 121.300 0.077 0.000 2.584 123 W HA 0.103 4.764 4.660 0.002 0.000 0.264 123 W C 1.772 178.328 176.519 0.062 0.000 1.264 123 W CA 0.783 58.179 57.345 0.084 0.000 1.306 123 W CB -0.082 29.447 29.460 0.114 0.000 1.110 123 W HN 0.487 nan 8.180 nan 0.000 0.606 124 I N -2.428 118.264 120.570 0.202 0.000 4.082 124 I HA 0.339 4.511 4.170 0.002 0.000 0.337 124 I C 0.631 176.786 176.117 0.063 0.000 1.352 124 I CA -0.395 60.983 61.300 0.131 0.000 1.097 124 I CB -0.178 37.901 38.000 0.131 0.000 1.048 124 I HN -0.333 nan 8.210 nan 0.000 0.393 125 R N 2.091 122.609 120.500 0.030 0.000 2.389 125 R HA 0.415 4.756 4.340 0.002 0.000 0.295 125 R C 1.010 177.308 176.300 -0.004 0.000 1.075 125 R CA 0.762 56.864 56.100 0.004 0.000 1.005 125 R CB 0.955 31.242 30.300 -0.021 0.000 0.987 125 R HN 0.534 nan 8.270 nan 0.000 0.452 126 G N 1.593 110.393 108.800 0.000 0.000 2.194 126 G HA2 -0.264 3.697 3.960 0.002 0.000 0.236 126 G HA3 -0.264 3.697 3.960 0.002 0.000 0.236 126 G C 0.085 174.988 174.900 0.005 0.000 0.987 126 G CA -0.279 44.820 45.100 -0.002 0.000 0.635 126 G HN 0.619 nan 8.290 nan 0.000 0.520 127 c N 0.973 119.580 118.600 0.012 0.000 2.401 127 c HA 0.713 5.285 4.570 0.002 0.000 0.365 127 c C 1.022 175.118 174.090 0.010 0.000 1.250 127 c CA -0.688 55.649 56.329 0.013 0.000 2.131 127 c CB 0.918 43.440 42.510 0.020 0.000 2.445 127 c HN 0.472 nan 8.230 nan 0.000 0.550 128 R N 2.239 122.742 120.500 0.006 0.000 2.205 128 R HA 0.632 4.973 4.340 0.002 0.000 0.342 128 R C -0.835 175.467 176.300 0.003 0.000 1.058 128 R CA 0.008 56.111 56.100 0.005 0.000 0.904 128 R CB 0.209 30.510 30.300 0.002 0.000 1.089 128 R HN 0.627 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.226 121.223 0.006 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 0.000 0.249 129 L CA 0.000 54.842 54.840 0.004 0.000 0.813 129 L CB 0.000 42.066 42.059 0.011 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502