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 1lj3_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 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.396 32.500 -0.173 0.000 1.064 2 V N 4.784 124.679 119.914 -0.032 0.000 2.357 2 V HA 0.457 4.575 4.120 -0.003 0.000 0.284 2 V C -0.462 175.644 176.094 0.019 0.000 1.018 2 V CA -0.603 61.745 62.300 0.080 0.000 0.841 2 V CB 0.687 32.563 31.823 0.088 0.000 0.991 2 V HN 0.559 nan 8.190 nan 0.000 0.437 3 F N 2.502 122.475 119.950 0.039 0.000 2.382 3 F HA 0.595 5.120 4.527 -0.003 0.000 0.331 3 F C 1.262 177.003 175.800 -0.097 0.000 1.121 3 F CA 0.336 58.300 58.000 -0.061 0.000 1.183 3 F CB 0.851 39.755 39.000 -0.160 0.000 1.207 3 F HN 0.543 nan 8.300 nan 0.000 0.555 4 G N 1.357 110.198 108.800 0.068 0.000 2.476 4 G HA2 0.244 4.202 3.960 -0.003 0.000 0.286 4 G HA3 0.244 4.202 3.960 -0.003 0.000 0.286 4 G C 0.722 175.522 174.900 -0.168 0.000 1.177 4 G CA -0.580 44.522 45.100 0.003 0.000 0.870 4 G HN 0.761 nan 8.290 nan 0.000 0.528 5 R N 0.043 120.437 120.500 -0.178 0.000 2.094 5 R HA -0.148 4.190 4.340 -0.003 0.000 0.239 5 R C 2.384 178.569 176.300 -0.191 0.000 1.137 5 R CA 2.328 58.243 56.100 -0.307 0.000 0.943 5 R CB -0.614 29.722 30.300 0.060 0.000 0.850 5 R HN 0.553 nan 8.270 nan 0.000 0.433 6 C N 0.408 119.672 119.300 -0.061 0.000 2.450 6 C HA -0.015 4.443 4.460 -0.003 0.000 0.279 6 C C 2.494 177.468 174.990 -0.028 0.000 1.335 6 C CA 0.653 59.655 59.018 -0.027 0.000 1.749 6 C CB -0.768 26.974 27.740 0.003 0.000 1.963 6 C HN 0.661 nan 8.230 nan 0.000 0.501 7 E N 0.906 121.101 120.200 -0.010 0.000 2.077 7 E HA -0.243 4.106 4.350 -0.003 0.000 0.193 7 E C 2.053 178.696 176.600 0.071 0.000 0.989 7 E CA 1.162 57.603 56.400 0.068 0.000 0.800 7 E CB -0.195 29.579 29.700 0.124 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.452 8 L N 0.853 122.031 121.223 -0.075 0.000 2.056 8 L HA -0.015 4.323 4.340 -0.003 0.000 0.207 8 L C 2.310 179.026 176.870 -0.255 0.000 1.078 8 L CA 2.047 56.667 54.840 -0.368 0.000 0.749 8 L CB -0.696 40.981 42.059 -0.636 0.000 0.901 8 L HN 0.197 nan 8.230 nan 0.000 0.433 9 A N -0.164 122.558 122.820 -0.164 0.000 1.883 9 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 9 A C 2.484 180.036 177.584 -0.053 0.000 1.186 9 A CA 2.201 54.192 52.037 -0.077 0.000 0.624 9 A CB -1.335 17.654 19.000 -0.018 0.000 0.822 9 A HN 0.594 nan 8.150 nan 0.000 0.444 10 A N -0.209 122.592 122.820 -0.032 0.000 1.883 10 A HA 0.095 4.413 4.320 -0.003 0.000 0.217 10 A C 2.560 180.139 177.584 -0.007 0.000 1.186 10 A CA 2.495 54.526 52.037 -0.009 0.000 0.624 10 A CB -1.198 17.808 19.000 0.011 0.000 0.822 10 A HN 1.198 nan 8.150 nan 0.000 0.444 11 A N -0.594 122.220 122.820 -0.009 0.000 1.908 11 A HA -0.176 4.143 4.320 -0.003 0.000 0.218 11 A C 2.296 179.907 177.584 0.045 0.000 1.181 11 A CA 2.004 54.061 52.037 0.034 0.000 0.627 11 A CB -0.573 18.405 19.000 -0.037 0.000 0.818 11 A HN 0.565 nan 8.150 nan 0.000 0.445 12 M N -1.182 118.356 119.600 -0.103 0.000 2.132 12 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 12 M C 2.261 178.498 176.300 -0.105 0.000 1.065 12 M CA 2.014 57.221 55.300 -0.155 0.000 1.122 12 M CB -0.338 32.137 32.600 -0.207 0.000 1.365 12 M HN 0.400 nan 8.290 nan 0.000 0.411 13 K N 0.947 121.308 120.400 -0.065 0.000 2.063 13 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 13 K C 1.952 178.521 176.600 -0.052 0.000 1.048 13 K CA 1.610 57.870 56.287 -0.046 0.000 0.928 13 K CB -0.283 32.206 32.500 -0.018 0.000 0.713 13 K HN 0.136 nan 8.250 nan 0.000 0.442 14 R N -0.849 119.625 120.500 -0.043 0.000 2.120 14 R HA -0.113 4.225 4.340 -0.003 0.000 0.234 14 R C 0.938 177.117 176.300 -0.202 0.000 1.123 14 R CA 1.661 57.699 56.100 -0.102 0.000 0.975 14 R CB -0.190 30.054 30.300 -0.094 0.000 0.866 14 R HN 0.407 nan 8.270 nan 0.000 0.446 15 H N -1.433 117.550 119.070 -0.146 0.000 2.538 15 H HA 0.248 4.802 4.556 -0.003 0.000 0.286 15 H C 0.641 175.834 175.328 -0.224 0.000 1.035 15 H CA 0.629 56.569 56.048 -0.180 0.000 1.169 15 H CB 0.878 30.510 29.762 -0.218 0.000 1.417 15 H HN 0.495 nan 8.280 nan 0.000 0.567 16 G N 0.648 109.383 108.800 -0.109 0.000 2.176 16 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.252 16 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.252 16 G C 0.899 175.690 174.900 -0.182 0.000 1.024 16 G CA 0.491 45.526 45.100 -0.108 0.000 0.755 16 G HN 0.478 nan 8.290 nan 0.000 0.507 17 L N -0.400 120.636 121.223 -0.312 0.000 2.341 17 L HA 0.152 4.490 4.340 -0.003 0.000 0.214 17 L C 1.387 178.122 176.870 -0.225 0.000 1.115 17 L CA 0.429 54.922 54.840 -0.579 0.000 0.820 17 L CB 0.005 41.439 42.059 -1.042 0.000 0.944 17 L HN 0.303 nan 8.230 nan 0.000 0.452 18 D N 1.147 121.524 120.400 -0.039 0.000 2.389 18 D HA -0.033 4.605 4.640 -0.003 0.000 0.263 18 D C 0.445 176.847 176.300 0.170 0.000 1.255 18 D CA 0.578 54.646 54.000 0.114 0.000 0.914 18 D CB -0.113 40.732 40.800 0.075 0.000 1.116 18 D HN 0.197 nan 8.370 nan 0.000 0.502 19 N N 1.498 120.360 118.700 0.269 0.000 2.925 19 N HA -0.308 4.430 4.740 -0.003 0.000 0.244 19 N C -0.781 174.872 175.510 0.238 0.000 1.000 19 N CA 0.127 53.309 53.050 0.220 0.000 0.895 19 N CB -1.455 37.104 38.487 0.119 0.000 1.119 19 N HN 0.479 nan 8.380 nan 0.000 0.569 20 Y N 2.424 122.850 120.300 0.211 0.000 2.632 20 Y HA 0.021 4.569 4.550 -0.003 0.000 0.329 20 Y C 1.126 177.214 175.900 0.313 0.000 1.174 20 Y CA 0.492 58.697 58.100 0.176 0.000 1.469 20 Y CB 0.357 38.846 38.460 0.048 0.000 1.242 20 Y HN 0.025 nan 8.280 nan 0.000 0.540 21 R N 3.591 123.934 120.500 -0.261 0.000 3.863 21 R HA -0.212 4.126 4.340 -0.003 0.000 0.313 21 R C 0.985 177.249 176.300 -0.060 0.000 1.202 21 R CA 1.017 57.055 56.100 -0.102 0.000 0.852 21 R CB -2.283 28.097 30.300 0.134 0.000 1.292 21 R HN 1.485 nan 8.270 nan 0.000 0.519 22 G N -1.299 107.469 108.800 -0.052 0.000 2.159 22 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.256 22 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.256 22 G C -0.299 174.479 174.900 -0.203 0.000 0.977 22 G CA 0.432 45.442 45.100 -0.149 0.000 0.652 22 G HN 0.344 nan 8.290 nan 0.000 0.531 23 Y N 2.291 122.684 120.300 0.154 0.000 2.385 23 Y HA 0.537 5.085 4.550 -0.003 0.000 0.341 23 Y C 1.207 177.269 175.900 0.270 0.000 0.965 23 Y CA -0.409 57.773 58.100 0.136 0.000 1.180 23 Y CB 1.157 39.597 38.460 -0.033 0.000 1.139 23 Y HN 0.392 nan 8.280 nan 0.000 0.502 24 S N 2.426 118.306 115.700 0.300 0.000 2.569 24 S HA -0.046 4.422 4.470 -0.003 0.000 0.274 24 S C 1.239 176.065 174.600 0.378 0.000 1.353 24 S CA -0.701 57.666 58.200 0.279 0.000 1.023 24 S CB 0.706 64.024 63.200 0.197 0.000 0.876 24 S HN 0.766 nan 8.310 nan 0.000 0.540 25 L N 3.133 124.550 121.223 0.323 0.000 2.043 25 L HA 0.028 4.366 4.340 -0.003 0.000 0.212 25 L C 2.482 179.534 176.870 0.303 0.000 1.075 25 L CA 2.558 57.593 54.840 0.325 0.000 0.752 25 L CB -1.601 40.565 42.059 0.178 0.000 0.891 25 L HN 1.018 nan 8.230 nan 0.000 0.432 26 G N -0.766 108.188 108.800 0.257 0.000 2.469 26 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.219 26 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.219 26 G C 1.518 176.553 174.900 0.225 0.000 1.150 26 G CA 0.967 46.234 45.100 0.278 0.000 0.763 26 G HN 0.497 nan 8.290 nan 0.000 0.561 27 N N 0.310 119.124 118.700 0.190 0.000 2.069 27 N HA -0.131 4.607 4.740 -0.003 0.000 0.191 27 N C 1.993 177.418 175.510 -0.141 0.000 1.031 27 N CA 1.438 54.548 53.050 0.099 0.000 0.852 27 N CB -0.341 38.146 38.487 0.001 0.000 1.018 27 N HN 0.617 nan 8.380 nan 0.000 0.423 28 W N 1.088 122.349 121.300 -0.065 0.000 2.381 28 W HA -0.021 4.637 4.660 -0.004 0.000 0.301 28 W C 2.401 178.804 176.519 -0.193 0.000 1.205 28 W CA 0.085 57.297 57.345 -0.220 0.000 1.285 28 W CB -0.841 28.487 29.460 -0.219 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N -0.349 119.625 119.914 0.100 0.000 2.343 29 V HA -0.340 3.778 4.120 -0.003 0.000 0.247 29 V C 2.181 178.173 176.094 -0.170 0.000 1.051 29 V CA 1.760 64.080 62.300 0.033 0.000 1.036 29 V CB -1.233 30.659 31.823 0.114 0.000 0.654 29 V HN 0.433 nan 8.190 nan 0.000 0.451 30 c N 0.261 118.620 118.600 -0.401 0.000 2.429 30 c HA -0.071 4.498 4.570 -0.003 0.000 0.277 30 c C 3.078 176.921 174.090 -0.411 0.000 1.262 30 c CA 0.803 56.596 56.329 -0.894 0.000 1.733 30 c CB -1.191 40.913 42.510 -0.677 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 A N 0.403 123.133 122.820 -0.150 0.000 1.877 31 A HA 0.081 4.400 4.320 -0.003 0.000 0.216 31 A C 2.482 179.964 177.584 -0.170 0.000 1.186 31 A CA 2.256 54.239 52.037 -0.090 0.000 0.620 31 A CB -1.235 17.574 19.000 -0.318 0.000 0.822 31 A HN 0.821 nan 8.150 nan 0.000 0.443 32 A N -0.523 122.192 122.820 -0.175 0.000 1.933 32 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 32 A C 2.172 179.616 177.584 -0.233 0.000 1.175 32 A CA 2.000 53.980 52.037 -0.095 0.000 0.628 32 A CB -0.406 18.623 19.000 0.049 0.000 0.814 32 A HN 0.379 nan 8.150 nan 0.000 0.444 33 K N -0.786 119.294 120.400 -0.534 0.000 2.026 33 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 33 K C 1.398 177.458 176.600 -0.900 0.000 1.048 33 K CA 1.528 57.062 56.287 -1.255 0.000 0.929 33 K CB -0.412 31.133 32.500 -1.592 0.000 0.713 33 K HN 0.440 nan 8.250 nan 0.000 0.439 34 F N 1.329 121.057 119.950 -0.370 0.000 2.664 34 F HA 0.091 4.616 4.527 -0.003 0.000 0.296 34 F C 2.277 178.003 175.800 -0.123 0.000 1.125 34 F CA 0.399 58.269 58.000 -0.216 0.000 1.444 34 F CB 0.070 38.964 39.000 -0.178 0.000 1.114 34 F HN 0.022 nan 8.300 nan 0.000 0.576 35 E N -0.321 119.894 120.200 0.025 0.000 2.086 35 E HA -0.037 4.311 4.350 -0.003 0.000 0.190 35 E C 1.861 178.473 176.600 0.021 0.000 0.975 35 E CA 1.538 57.974 56.400 0.061 0.000 0.813 35 E CB -0.173 29.574 29.700 0.078 0.000 0.768 35 E HN 0.373 nan 8.360 nan 0.000 0.457 36 S N -0.888 114.787 115.700 -0.041 0.000 2.817 36 S HA 0.105 4.573 4.470 -0.003 0.000 0.262 36 S C 0.329 174.879 174.600 -0.084 0.000 1.051 36 S CA 0.183 58.368 58.200 -0.025 0.000 1.185 36 S CB 0.108 63.326 63.200 0.029 0.000 1.152 36 S HN 0.102 nan 8.310 nan 0.000 0.653 37 N N 1.213 119.760 118.700 -0.255 0.000 2.735 37 N HA -0.218 4.520 4.740 -0.003 0.000 0.248 37 N C -0.425 174.929 175.510 -0.260 0.000 1.083 37 N CA 0.911 53.710 53.050 -0.418 0.000 0.703 37 N CB -2.278 36.089 38.487 -0.200 0.000 1.005 37 N HN 0.566 nan 8.380 nan 0.000 0.550 38 F N -4.109 115.821 119.950 -0.033 0.000 3.006 38 F HA -0.282 4.243 4.527 -0.003 0.000 0.289 38 F C 0.758 176.628 175.800 0.117 0.000 0.772 38 F CA 0.819 58.838 58.000 0.033 0.000 1.162 38 F CB -2.187 36.854 39.000 0.068 0.000 1.382 38 F HN 0.469 nan 8.300 nan 0.000 0.406 39 N N 0.882 119.711 118.700 0.215 0.000 2.426 39 N HA 0.322 5.060 4.740 -0.003 0.000 0.257 39 N C 1.120 176.726 175.510 0.159 0.000 1.002 39 N CA 0.528 53.680 53.050 0.170 0.000 0.942 39 N CB 1.168 39.714 38.487 0.097 0.000 1.112 39 N HN 0.195 nan 8.380 nan 0.000 0.499 40 T N 0.564 115.232 114.554 0.190 0.000 3.007 40 T HA -0.104 4.244 4.350 -0.003 0.000 0.270 40 T C 0.920 175.695 174.700 0.125 0.000 1.107 40 T CA 1.027 63.228 62.100 0.167 0.000 1.118 40 T CB -0.037 68.950 68.868 0.198 0.000 0.889 40 T HN 0.487 nan 8.240 nan 0.000 0.506 41 Q N 0.910 120.773 119.800 0.104 0.000 2.403 41 Q HA 0.415 4.753 4.340 -0.003 0.000 0.203 41 Q C 1.089 177.138 176.000 0.082 0.000 0.932 41 Q CA 0.219 56.077 55.803 0.091 0.000 0.945 41 Q CB -0.128 28.651 28.738 0.069 0.000 1.045 41 Q HN 0.731 nan 8.270 nan 0.000 0.511 42 A N 2.313 125.179 122.820 0.076 0.000 2.565 42 A HA 0.251 4.569 4.320 -0.003 0.000 0.237 42 A C 0.484 178.083 177.584 0.025 0.000 1.053 42 A CA 0.607 52.672 52.037 0.047 0.000 0.755 42 A CB -0.018 19.009 19.000 0.046 0.000 0.980 42 A HN 0.276 nan 8.150 nan 0.000 0.506 43 T N -0.156 114.380 114.554 -0.030 0.000 2.956 43 T HA 0.599 4.947 4.350 -0.003 0.000 0.312 43 T C -1.002 173.622 174.700 -0.126 0.000 1.151 43 T CA -0.851 61.163 62.100 -0.143 0.000 1.024 43 T CB 1.484 70.242 68.868 -0.184 0.000 1.140 43 T HN 0.712 nan 8.240 nan 0.000 0.473 44 N N 0.857 119.455 118.700 -0.170 0.000 2.480 44 N HA 0.405 5.143 4.740 -0.003 0.000 0.289 44 N C -0.862 174.572 175.510 -0.128 0.000 1.073 44 N CA -0.659 52.329 53.050 -0.103 0.000 0.885 44 N CB 1.478 39.936 38.487 -0.048 0.000 1.421 44 N HN 0.502 nan 8.380 nan 0.000 0.503 45 R N 2.490 122.932 120.500 -0.098 0.000 2.390 45 R HA 0.349 4.688 4.340 -0.003 0.000 0.291 45 R C -0.618 175.652 176.300 -0.049 0.000 1.070 45 R CA -0.146 55.904 56.100 -0.083 0.000 1.014 45 R CB 0.099 30.365 30.300 -0.058 0.000 1.007 45 R HN 0.698 nan 8.270 nan 0.000 0.466 46 N N 0.199 118.874 118.700 -0.042 0.000 2.477 46 N HA 0.115 4.853 4.740 -0.003 0.000 0.284 46 N C 0.748 176.245 175.510 -0.022 0.000 1.182 46 N CA -0.169 52.868 53.050 -0.023 0.000 0.949 46 N CB 1.393 39.871 38.487 -0.015 0.000 1.204 46 N HN 0.513 nan 8.380 nan 0.000 0.526 47 T N -3.247 111.299 114.554 -0.014 0.000 3.118 47 T HA -0.076 4.272 4.350 -0.003 0.000 0.260 47 T C 0.676 175.365 174.700 -0.018 0.000 1.139 47 T CA 0.468 62.560 62.100 -0.013 0.000 1.085 47 T CB -0.172 68.692 68.868 -0.006 0.000 0.934 47 T HN 0.558 nan 8.240 nan 0.000 0.518 48 D N 0.518 120.903 120.400 -0.025 0.000 2.339 48 D HA 0.219 4.857 4.640 -0.003 0.000 0.217 48 D C 1.605 177.870 176.300 -0.058 0.000 1.050 48 D CA 0.503 54.480 54.000 -0.039 0.000 0.856 48 D CB -0.431 40.343 40.800 -0.043 0.000 0.922 48 D HN 0.547 nan 8.370 nan 0.000 0.518 49 G N 0.421 109.191 108.800 -0.049 0.000 2.194 49 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.236 49 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.236 49 G C 0.395 175.263 174.900 -0.054 0.000 0.987 49 G CA 0.336 45.405 45.100 -0.050 0.000 0.635 49 G HN 0.771 nan 8.290 nan 0.000 0.520 50 S N -0.580 115.080 115.700 -0.067 0.000 2.730 50 S HA 0.869 5.337 4.470 -0.003 0.000 0.284 50 S C -0.227 174.355 174.600 -0.030 0.000 1.153 50 S CA 0.412 58.580 58.200 -0.054 0.000 0.995 50 S CB 2.473 65.610 63.200 -0.106 0.000 1.058 50 S HN 0.727 nan 8.310 nan 0.000 0.552 51 T N 1.253 115.806 114.554 -0.001 0.000 2.933 51 T HA 0.469 4.817 4.350 -0.003 0.000 0.305 51 T C -1.840 172.762 174.700 -0.164 0.000 1.092 51 T CA -0.753 61.260 62.100 -0.146 0.000 1.008 51 T CB 1.474 70.158 68.868 -0.306 0.000 1.102 51 T HN 0.626 nan 8.240 nan 0.000 0.469 52 D N 1.717 121.984 120.400 -0.221 0.000 2.198 52 D HA 0.403 5.041 4.640 -0.003 0.000 0.245 52 D C -0.864 175.303 176.300 -0.223 0.000 1.079 52 D CA -0.007 53.953 54.000 -0.067 0.000 0.854 52 D CB 1.055 41.867 40.800 0.020 0.000 1.148 52 D HN 0.404 nan 8.370 nan 0.000 0.456 53 Y N 0.331 120.689 120.300 0.097 0.000 2.429 53 Y HA 0.513 5.061 4.550 -0.004 0.000 0.342 53 Y C 1.208 177.161 175.900 0.089 0.000 1.004 53 Y CA -0.448 57.702 58.100 0.084 0.000 1.075 53 Y CB 2.049 40.554 38.460 0.075 0.000 1.214 53 Y HN 0.636 nan 8.280 nan 0.000 0.455 54 G N 1.722 110.659 108.800 0.228 0.000 2.782 54 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.228 54 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.228 54 G C 0.635 175.606 174.900 0.119 0.000 1.372 54 G CA -0.091 45.105 45.100 0.161 0.000 0.862 54 G HN 0.903 nan 8.290 nan 0.000 0.547 55 I N -0.457 120.169 120.570 0.093 0.000 2.399 55 I HA -0.051 4.117 4.170 -0.003 0.000 0.254 55 I C 1.920 178.058 176.117 0.034 0.000 1.146 55 I CA 1.626 62.963 61.300 0.062 0.000 1.412 55 I CB -0.124 37.885 38.000 0.014 0.000 1.076 55 I HN 0.375 nan 8.210 nan 0.000 0.432 56 L N 0.412 121.673 121.223 0.064 0.000 3.014 56 L HA 0.192 4.531 4.340 -0.003 0.000 0.263 56 L C -0.009 177.035 176.870 0.291 0.000 1.207 56 L CA -0.221 54.670 54.840 0.085 0.000 1.017 56 L CB 0.263 42.346 42.059 0.040 0.000 1.360 56 L HN 0.172 nan 8.230 nan 0.000 0.560 57 Q N 1.237 121.167 119.800 0.217 0.000 2.431 57 Q HA -0.188 4.150 4.340 -0.003 0.000 0.344 57 Q C -0.172 175.987 176.000 0.264 0.000 1.384 57 Q CA 1.036 56.971 55.803 0.220 0.000 0.984 57 Q CB -1.586 27.270 28.738 0.196 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.075 121.810 120.570 0.275 0.000 2.496 58 I HA 0.053 4.221 4.170 -0.003 0.000 0.285 58 I C 1.331 177.642 176.117 0.324 0.000 1.080 58 I CA -0.028 61.425 61.300 0.255 0.000 1.404 58 I CB 0.551 38.686 38.000 0.225 0.000 1.403 58 I HN 0.185 nan 8.210 nan 0.000 0.539 59 N N 3.919 122.832 118.700 0.356 0.000 2.520 59 N HA -0.006 4.732 4.740 -0.003 0.000 0.273 59 N C 1.005 176.729 175.510 0.356 0.000 1.155 59 N CA -0.021 53.244 53.050 0.358 0.000 0.967 59 N CB 1.231 39.945 38.487 0.379 0.000 1.092 59 N HN 0.728 nan 8.380 nan 0.000 0.457 60 S N 3.323 119.173 115.700 0.252 0.000 2.489 60 S HA -0.060 4.408 4.470 -0.003 0.000 0.228 60 S C 1.722 176.293 174.600 -0.048 0.000 0.995 60 S CA 0.193 58.485 58.200 0.154 0.000 0.934 60 S CB 0.068 63.401 63.200 0.221 0.000 0.771 60 S HN 0.583 nan 8.310 nan 0.000 0.522 61 R N 0.635 121.011 120.500 -0.207 0.000 2.120 61 R HA 0.060 4.398 4.340 -0.003 0.000 0.234 61 R C 1.283 177.140 176.300 -0.737 0.000 1.123 61 R CA 1.762 57.485 56.100 -0.627 0.000 0.975 61 R CB -0.434 29.164 30.300 -1.170 0.000 0.866 61 R HN 0.686 nan 8.270 nan 0.000 0.446 62 W N -3.378 117.773 121.300 -0.248 0.000 2.974 62 W HA 0.155 4.812 4.660 -0.004 0.000 0.250 62 W C 1.077 177.142 176.519 -0.756 0.000 1.074 62 W CA -0.425 56.565 57.345 -0.591 0.000 1.410 62 W CB -0.631 28.277 29.460 -0.920 0.000 0.846 62 W HN 0.068 nan 8.180 nan 0.000 0.680 63 W N 1.130 122.559 121.300 0.215 0.000 2.762 63 W HA 0.138 4.799 4.660 0.001 0.000 0.265 63 W C 0.953 177.513 176.519 0.069 0.000 1.263 63 W CA 0.591 58.012 57.345 0.127 0.000 1.411 63 W CB -0.199 29.332 29.460 0.117 0.000 1.065 63 W HN -0.319 nan 8.180 nan 0.000 0.609 64 C N -0.592 118.828 119.300 0.199 0.000 3.090 64 C HA 0.631 5.089 4.460 -0.003 0.000 0.305 64 C C -0.578 174.414 174.990 0.003 0.000 1.292 64 C CA -1.443 57.625 59.018 0.083 0.000 1.482 64 C CB 0.902 28.671 27.740 0.049 0.000 1.897 64 C HN 0.186 nan 8.230 nan 0.000 0.469 65 N N 1.018 119.698 118.700 -0.034 0.000 2.422 65 N HA 0.439 5.177 4.740 -0.003 0.000 0.266 65 N C 0.101 175.559 175.510 -0.087 0.000 1.007 65 N CA -0.065 52.954 53.050 -0.051 0.000 0.941 65 N CB 0.902 39.366 38.487 -0.039 0.000 1.115 65 N HN 0.844 nan 8.380 nan 0.000 0.492 66 D N 2.259 122.616 120.400 -0.071 0.000 2.479 66 D HA 0.183 4.821 4.640 -0.003 0.000 0.218 66 D C 1.074 177.361 176.300 -0.022 0.000 1.177 66 D CA 0.002 53.957 54.000 -0.074 0.000 0.830 66 D CB -0.488 40.296 40.800 -0.027 0.000 1.014 66 D HN 0.694 nan 8.370 nan 0.000 0.503 67 G N 2.228 111.012 108.800 -0.027 0.000 2.186 67 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.266 67 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.266 67 G C 0.824 175.718 174.900 -0.011 0.000 0.982 67 G CA 0.736 45.825 45.100 -0.019 0.000 0.670 67 G HN 0.657 nan 8.290 nan 0.000 0.533 68 R N -1.062 119.436 120.500 -0.004 0.000 2.563 68 R HA 0.308 4.647 4.340 -0.003 0.000 0.443 68 R C -0.602 175.690 176.300 -0.014 0.000 0.956 68 R CA 0.057 56.156 56.100 -0.003 0.000 1.141 68 R CB 0.012 30.321 30.300 0.015 0.000 1.553 68 R HN 0.168 nan 8.270 nan 0.000 0.577 69 T N 3.238 117.772 114.554 -0.033 0.000 2.791 69 T HA 0.385 4.733 4.350 -0.003 0.000 0.288 69 T C -2.666 171.979 174.700 -0.092 0.000 0.999 69 T CA -1.584 60.476 62.100 -0.066 0.000 0.952 69 T CB 2.081 70.900 68.868 -0.083 0.000 0.938 69 T HN 0.011 nan 8.240 nan 0.000 0.444 70 P HA 0.225 nan 4.420 nan 0.000 0.265 70 P C 0.966 178.192 177.300 -0.123 0.000 1.193 70 P CA 0.466 63.512 63.100 -0.089 0.000 0.765 70 P CB 0.298 31.953 31.700 -0.075 0.000 0.823 71 G N 2.233 110.973 108.800 -0.099 0.000 2.390 71 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.299 71 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.299 71 G C 0.283 175.084 174.900 -0.165 0.000 1.002 71 G CA 0.391 45.427 45.100 -0.107 0.000 0.979 71 G HN 0.750 nan 8.290 nan 0.000 0.513 72 S N -1.234 114.367 115.700 -0.165 0.000 2.586 72 S HA 0.752 5.220 4.470 -0.003 0.000 0.274 72 S C 0.270 174.784 174.600 -0.144 0.000 1.281 72 S CA -0.603 57.469 58.200 -0.214 0.000 1.035 72 S CB 2.512 65.608 63.200 -0.172 0.000 0.962 72 S HN 0.704 nan 8.310 nan 0.000 0.512 73 R N 0.518 120.927 120.500 -0.151 0.000 2.787 73 R HA 0.444 4.782 4.340 -0.003 0.000 0.271 73 R C -1.029 175.221 176.300 -0.085 0.000 0.993 73 R CA -0.672 55.376 56.100 -0.086 0.000 0.993 73 R CB 0.944 31.215 30.300 -0.048 0.000 1.155 73 R HN 0.752 nan 8.270 nan 0.000 0.486 74 N N 3.382 122.052 118.700 -0.051 0.000 2.886 74 N HA 0.153 4.891 4.740 -0.003 0.000 0.285 74 N C 0.363 175.880 175.510 0.011 0.000 1.706 74 N CA -0.114 52.927 53.050 -0.014 0.000 0.904 74 N CB 0.340 38.824 38.487 -0.006 0.000 1.224 74 N HN 0.649 nan 8.380 nan 0.000 0.488 75 L N -0.772 120.442 121.223 -0.016 0.000 2.265 75 L HA -0.103 4.235 4.340 -0.003 0.000 0.215 75 L C 1.287 178.267 176.870 0.183 0.000 1.117 75 L CA 0.822 55.686 54.840 0.040 0.000 0.782 75 L CB -0.152 41.840 42.059 -0.111 0.000 0.914 75 L HN 0.478 nan 8.230 nan 0.000 0.441 76 c N -0.563 118.180 118.600 0.238 0.000 2.791 76 c HA 0.148 4.716 4.570 -0.003 0.000 0.270 76 c C 1.390 175.550 174.090 0.117 0.000 1.257 76 c CA -0.520 55.938 56.329 0.214 0.000 1.699 76 c CB -1.282 41.383 42.510 0.258 0.000 1.904 76 c HN 0.660 nan 8.230 nan 0.000 0.603 77 N N 1.205 119.957 118.700 0.087 0.000 2.740 77 N HA -0.198 4.540 4.740 -0.003 0.000 0.248 77 N C -0.796 174.736 175.510 0.036 0.000 1.062 77 N CA 1.334 54.413 53.050 0.049 0.000 0.704 77 N CB -1.185 37.328 38.487 0.044 0.000 0.968 77 N HN 0.665 nan 8.380 nan 0.000 0.547 78 I N -3.657 116.935 120.570 0.036 0.000 3.006 78 I HA 0.691 4.859 4.170 -0.003 0.000 0.306 78 I C -2.718 173.391 176.117 -0.012 0.000 1.250 78 I CA -2.207 59.101 61.300 0.014 0.000 0.996 78 I CB 1.897 39.909 38.000 0.020 0.000 1.261 78 I HN -0.207 nan 8.210 nan 0.000 0.442 79 P HA 0.169 nan 4.420 nan 0.000 0.279 79 P C 0.388 177.610 177.300 -0.129 0.000 1.239 79 P CA -0.192 62.862 63.100 -0.076 0.000 0.789 79 P CB 1.291 32.954 31.700 -0.062 0.000 0.933 80 C N 1.663 120.814 119.300 -0.249 0.000 2.410 80 C HA -0.129 4.329 4.460 -0.003 0.000 0.281 80 C C 2.918 177.662 174.990 -0.410 0.000 1.318 80 C CA 1.740 60.474 59.018 -0.474 0.000 1.776 80 C CB -1.956 25.107 27.740 -1.128 0.000 1.942 80 C HN 0.707 nan 8.230 nan 0.000 0.508 81 S N 1.829 117.368 115.700 -0.269 0.000 2.419 81 S HA -0.082 4.386 4.470 -0.003 0.000 0.233 81 S C 1.875 176.444 174.600 -0.053 0.000 1.016 81 S CA 1.260 59.387 58.200 -0.122 0.000 0.974 81 S CB -0.454 62.704 63.200 -0.069 0.000 0.786 81 S HN 0.662 nan 8.310 nan 0.000 0.492 82 A N 1.655 124.441 122.820 -0.056 0.000 2.067 82 A HA 0.286 4.604 4.320 -0.003 0.000 0.219 82 A C 2.066 179.650 177.584 0.001 0.000 1.158 82 A CA 0.792 52.818 52.037 -0.018 0.000 0.661 82 A CB -0.661 18.330 19.000 -0.016 0.000 0.801 82 A HN 0.570 nan 8.150 nan 0.000 0.452 83 L N -0.695 120.527 121.223 -0.002 0.000 2.610 83 L HA 0.108 4.446 4.340 -0.003 0.000 0.232 83 L C 0.887 177.810 176.870 0.088 0.000 1.149 83 L CA 0.206 55.074 54.840 0.047 0.000 0.872 83 L CB -0.140 41.966 42.059 0.079 0.000 0.992 83 L HN 0.325 nan 8.230 nan 0.000 0.447 84 L N -0.694 120.576 121.223 0.079 0.000 2.965 84 L HA 0.184 4.522 4.340 -0.003 0.000 0.254 84 L C 0.943 177.859 176.870 0.078 0.000 1.220 84 L CA -0.254 54.648 54.840 0.104 0.000 1.023 84 L CB 0.055 42.189 42.059 0.125 0.000 1.355 84 L HN 0.192 nan 8.230 nan 0.000 0.545 85 S N -2.208 113.530 115.700 0.064 0.000 2.693 85 S HA 0.267 4.735 4.470 -0.003 0.000 0.276 85 S C 1.085 175.733 174.600 0.080 0.000 1.192 85 S CA -0.562 57.671 58.200 0.056 0.000 0.994 85 S CB 1.804 65.028 63.200 0.039 0.000 1.012 85 S HN 0.084 nan 8.310 nan 0.000 0.550 86 S N 0.230 115.968 115.700 0.064 0.000 2.522 86 S HA 0.036 4.504 4.470 -0.003 0.000 0.227 86 S C 0.317 175.001 174.600 0.141 0.000 0.986 86 S CA 0.471 58.715 58.200 0.072 0.000 0.929 86 S CB -0.428 62.766 63.200 -0.010 0.000 0.769 86 S HN 0.813 nan 8.310 nan 0.000 0.529 87 D N 1.706 122.167 120.400 0.101 0.000 2.359 87 D HA 0.155 4.794 4.640 -0.003 0.000 0.230 87 D C 1.034 177.354 176.300 0.034 0.000 1.118 87 D CA -0.552 53.504 54.000 0.093 0.000 0.844 87 D CB 0.625 41.462 40.800 0.062 0.000 1.059 87 D HN 0.297 nan 8.370 nan 0.000 0.493 88 I N 0.968 121.517 120.570 -0.035 0.000 3.444 88 I HA -0.060 4.108 4.170 -0.003 0.000 0.287 88 I C 1.263 177.191 176.117 -0.315 0.000 1.302 88 I CA -0.013 61.172 61.300 -0.192 0.000 1.368 88 I CB -0.282 37.512 38.000 -0.343 0.000 1.048 88 I HN 0.104 nan 8.210 nan 0.000 0.487 89 T N 2.160 116.549 114.554 -0.276 0.000 2.620 89 T HA -0.298 4.050 4.350 -0.003 0.000 0.267 89 T C 2.159 176.788 174.700 -0.119 0.000 1.044 89 T CA 2.401 64.388 62.100 -0.188 0.000 1.161 89 T CB -0.400 68.501 68.868 0.055 0.000 0.862 89 T HN 0.670 nan 8.240 nan 0.000 0.438 90 A N 1.066 123.847 122.820 -0.065 0.000 1.883 90 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 90 A C 2.653 180.208 177.584 -0.049 0.000 1.186 90 A CA 2.220 54.236 52.037 -0.036 0.000 0.624 90 A CB -0.980 18.013 19.000 -0.010 0.000 0.822 90 A HN 0.458 nan 8.150 nan 0.000 0.444 91 S N -0.618 115.041 115.700 -0.068 0.000 2.368 91 S HA -0.120 4.349 4.470 -0.003 0.000 0.225 91 S C 1.923 176.453 174.600 -0.116 0.000 1.030 91 S CA 1.396 59.562 58.200 -0.057 0.000 0.999 91 S CB -0.453 62.715 63.200 -0.054 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 3.088 122.870 119.914 -0.220 0.000 2.261 92 V HA -0.183 3.935 4.120 -0.003 0.000 0.246 92 V C 2.133 178.076 176.094 -0.251 0.000 1.047 92 V CA 1.627 63.744 62.300 -0.306 0.000 1.015 92 V CB -0.803 30.777 31.823 -0.404 0.000 0.642 92 V HN 0.435 nan 8.190 nan 0.000 0.446 93 N N -0.468 118.132 118.700 -0.167 0.000 2.149 93 N HA -0.194 4.544 4.740 -0.003 0.000 0.188 93 N C 1.864 177.325 175.510 -0.083 0.000 1.019 93 N CA 1.815 54.793 53.050 -0.120 0.000 0.857 93 N CB -0.849 37.605 38.487 -0.055 0.000 0.997 93 N HN 0.590 nan 8.380 nan 0.000 0.426 94 c N 0.967 119.536 118.600 -0.052 0.000 2.457 94 c HA 0.209 4.777 4.570 -0.003 0.000 0.278 94 c C 2.785 176.827 174.090 -0.081 0.000 1.309 94 c CA 0.840 57.156 56.329 -0.021 0.000 1.735 94 c CB -1.174 41.354 42.510 0.030 0.000 1.992 94 c HN 0.455 nan 8.230 nan 0.000 0.493 95 A N 0.454 123.252 122.820 -0.038 0.000 1.933 95 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 95 A C 2.222 179.846 177.584 0.068 0.000 1.175 95 A CA 1.787 53.893 52.037 0.115 0.000 0.628 95 A CB -0.623 18.421 19.000 0.073 0.000 0.814 95 A HN 0.752 nan 8.150 nan 0.000 0.444 96 K N -0.512 119.806 120.400 -0.137 0.000 2.152 96 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 96 K C 2.147 178.785 176.600 0.064 0.000 1.048 96 K CA 1.663 57.850 56.287 -0.166 0.000 0.933 96 K CB -0.103 32.146 32.500 -0.417 0.000 0.721 96 K HN 0.561 nan 8.250 nan 0.000 0.447 97 K N 1.133 121.527 120.400 -0.010 0.000 2.116 97 K HA -0.024 4.294 4.320 -0.003 0.000 0.203 97 K C 1.949 178.472 176.600 -0.130 0.000 1.052 97 K CA 0.670 56.961 56.287 0.007 0.000 0.952 97 K CB 0.106 32.638 32.500 0.054 0.000 0.729 97 K HN 0.010 nan 8.250 nan 0.000 0.446 98 I N 0.631 120.964 120.570 -0.394 0.000 2.202 98 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 98 I C 2.255 178.203 176.117 -0.283 0.000 1.091 98 I CA 0.774 61.662 61.300 -0.688 0.000 1.368 98 I CB -0.190 37.172 38.000 -1.063 0.000 1.058 98 I HN 0.039 nan 8.210 nan 0.000 0.410 99 V N 0.140 120.073 119.914 0.031 0.000 2.720 99 V HA -0.212 3.906 4.120 -0.003 0.000 0.256 99 V C 1.947 178.118 176.094 0.128 0.000 1.082 99 V CA 2.137 64.531 62.300 0.157 0.000 1.101 99 V CB -0.161 31.931 31.823 0.447 0.000 0.693 99 V HN 0.394 nan 8.190 nan 0.000 0.479 100 S N -0.722 115.054 115.700 0.126 0.000 2.577 100 S HA 0.068 4.536 4.470 -0.003 0.000 0.219 100 S C 1.050 175.692 174.600 0.069 0.000 0.962 100 S CA 0.359 58.626 58.200 0.112 0.000 0.921 100 S CB 0.030 63.314 63.200 0.140 0.000 0.789 100 S HN 0.668 nan 8.310 nan 0.000 0.497 101 D N 1.456 121.877 120.400 0.035 0.000 2.323 101 D HA 0.243 4.881 4.640 -0.003 0.000 0.239 101 D C 1.283 177.595 176.300 0.021 0.000 1.129 101 D CA 0.516 54.550 54.000 0.056 0.000 0.865 101 D CB -0.412 40.454 40.800 0.111 0.000 0.913 101 D HN 0.413 nan 8.370 nan 0.000 0.517 102 G N 0.597 109.407 108.800 0.018 0.000 2.131 102 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.223 102 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.223 102 G C 0.739 175.640 174.900 0.002 0.000 0.990 102 G CA -0.011 45.095 45.100 0.010 0.000 0.671 102 G HN 0.377 nan 8.290 nan 0.000 0.521 103 N N -0.062 118.633 118.700 -0.008 0.000 2.082 103 N HA 0.348 5.086 4.740 -0.003 0.000 0.228 103 N C 1.406 176.919 175.510 0.005 0.000 1.341 103 N CA 1.225 54.269 53.050 -0.009 0.000 0.873 103 N CB 1.169 39.624 38.487 -0.053 0.000 1.137 103 N HN 1.482 nan 8.380 nan 0.000 0.505 104 G N 2.106 110.921 108.800 0.024 0.000 2.564 104 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.273 104 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.273 104 G C 0.637 175.390 174.900 -0.244 0.000 1.242 104 G CA 0.312 45.438 45.100 0.043 0.000 0.951 104 G HN 0.187 nan 8.290 nan 0.000 0.564 105 M N 1.464 120.628 119.600 -0.725 0.000 2.618 105 M HA 0.065 4.543 4.480 -0.003 0.000 0.240 105 M C 1.851 177.907 176.300 -0.406 0.000 1.123 105 M CA 0.243 54.953 55.300 -0.983 0.000 1.060 105 M CB -0.308 30.750 32.600 -2.569 0.000 1.535 105 M HN 0.458 nan 8.290 nan 0.000 0.507 106 N N 1.125 119.776 118.700 -0.081 0.000 2.520 106 N HA -0.057 4.681 4.740 -0.003 0.000 0.185 106 N C 1.615 177.160 175.510 0.058 0.000 1.068 106 N CA 0.869 54.039 53.050 0.201 0.000 0.911 106 N CB 0.055 38.644 38.487 0.170 0.000 0.961 106 N HN 0.370 nan 8.380 nan 0.000 0.446 107 A N 0.179 122.912 122.820 -0.145 0.000 2.019 107 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 107 A C 0.664 178.010 177.584 -0.395 0.000 1.164 107 A CA 0.540 52.345 52.037 -0.387 0.000 0.644 107 A CB -0.174 18.342 19.000 -0.807 0.000 0.805 107 A HN 0.277 nan 8.150 nan 0.000 0.449 108 W N -0.204 121.074 121.300 -0.038 0.000 2.283 108 W HA 0.364 5.023 4.660 -0.002 0.000 0.317 108 W C 1.064 177.653 176.519 0.117 0.000 1.042 108 W CA -0.832 56.529 57.345 0.026 0.000 1.348 108 W CB 1.127 30.577 29.460 -0.017 0.000 1.216 108 W HN 0.031 nan 8.180 nan 0.000 0.404 109 V N 4.884 124.935 119.914 0.230 0.000 2.332 109 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 109 V C 2.059 178.244 176.094 0.151 0.000 1.055 109 V CA 3.008 65.406 62.300 0.163 0.000 1.038 109 V CB -0.360 31.521 31.823 0.097 0.000 0.651 109 V HN 0.617 nan 8.190 nan 0.000 0.450 110 A N -1.226 121.700 122.820 0.177 0.000 1.933 110 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 110 A C 1.937 179.580 177.584 0.099 0.000 1.175 110 A CA 1.896 54.000 52.037 0.110 0.000 0.628 110 A CB -1.035 18.059 19.000 0.156 0.000 0.814 110 A HN 0.883 nan 8.150 nan 0.000 0.444 111 W N 0.663 121.983 121.300 0.033 0.000 2.381 111 W HA -0.145 4.513 4.660 -0.003 0.000 0.301 111 W C 2.311 178.810 176.519 -0.034 0.000 1.205 111 W CA 1.794 59.120 57.345 -0.031 0.000 1.285 111 W CB -0.100 29.315 29.460 -0.076 0.000 1.133 111 W HN 0.226 nan 8.180 nan 0.000 0.521 112 R N 0.852 121.404 120.500 0.087 0.000 2.073 112 R HA -0.176 4.162 4.340 -0.003 0.000 0.234 112 R C 1.561 177.712 176.300 -0.249 0.000 1.134 112 R CA 2.011 58.037 56.100 -0.123 0.000 0.952 112 R CB -1.184 29.194 30.300 0.130 0.000 0.850 112 R HN 0.263 nan 8.270 nan 0.000 0.433 113 N N 0.462 119.063 118.700 -0.165 0.000 2.354 113 N HA -0.057 4.681 4.740 -0.003 0.000 0.179 113 N C 1.262 176.602 175.510 -0.285 0.000 1.021 113 N CA 0.961 53.898 53.050 -0.189 0.000 0.887 113 N CB 0.030 38.436 38.487 -0.134 0.000 0.974 113 N HN 0.298 nan 8.380 nan 0.000 0.437 114 R N -1.289 118.985 120.500 -0.377 0.000 2.487 114 R HA 0.311 4.650 4.340 -0.003 0.000 0.272 114 R C 0.758 176.844 176.300 -0.357 0.000 0.928 114 R CA 0.008 55.811 56.100 -0.495 0.000 1.077 114 R CB 0.569 30.234 30.300 -1.058 0.000 1.265 114 R HN 0.174 nan 8.270 nan 0.000 0.537 115 c N -0.002 118.325 118.600 -0.455 0.000 2.878 115 c HA 0.194 4.763 4.570 -0.003 0.000 0.490 115 c C 0.971 174.699 174.090 -0.604 0.000 1.339 115 c CA -0.565 55.502 56.329 -0.436 0.000 2.353 115 c CB 0.148 42.339 42.510 -0.532 0.000 3.174 115 c HN 0.230 nan 8.230 nan 0.000 0.569 116 K N 1.475 121.240 120.400 -1.057 0.000 2.491 116 K HA 0.311 4.630 4.320 -0.003 0.000 0.279 116 K C 1.239 177.632 176.600 -0.343 0.000 1.026 116 K CA 1.302 57.067 56.287 -0.870 0.000 1.070 116 K CB -0.162 31.781 32.500 -0.929 0.000 0.887 116 K HN 0.647 nan 8.250 nan 0.000 0.481 117 G N 2.455 111.157 108.800 -0.164 0.000 2.184 117 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.264 117 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.264 117 G C 0.263 175.138 174.900 -0.041 0.000 0.975 117 G CA 0.852 45.910 45.100 -0.069 0.000 0.642 117 G HN 0.836 nan 8.290 nan 0.000 0.536 118 T N -2.347 112.183 114.554 -0.040 0.000 2.849 118 T HA 0.531 4.879 4.350 -0.003 0.000 0.276 118 T C 0.023 174.761 174.700 0.064 0.000 0.971 118 T CA 0.297 62.406 62.100 0.015 0.000 0.949 118 T CB 1.830 70.724 68.868 0.043 0.000 1.093 118 T HN 0.104 nan 8.240 nan 0.000 0.545 119 D N 1.029 121.473 120.400 0.073 0.000 2.558 119 D HA 0.145 4.783 4.640 -0.003 0.000 0.221 119 D C 1.533 177.917 176.300 0.140 0.000 1.143 119 D CA -0.590 53.457 54.000 0.078 0.000 1.010 119 D CB -0.354 40.467 40.800 0.034 0.000 1.068 119 D HN 0.503 nan 8.370 nan 0.000 0.511 120 V N 1.188 121.230 119.914 0.213 0.000 3.078 120 V HA -0.171 3.948 4.120 -0.003 0.000 0.265 120 V C 1.961 178.253 176.094 0.331 0.000 1.122 120 V CA 1.137 63.664 62.300 0.377 0.000 1.141 120 V CB -0.814 31.207 31.823 0.331 0.000 0.735 120 V HN 0.445 nan 8.190 nan 0.000 0.498 121 Q N 0.680 120.590 119.800 0.183 0.000 2.226 121 Q HA -0.112 4.226 4.340 -0.003 0.000 0.204 121 Q C 2.264 178.317 176.000 0.088 0.000 0.975 121 Q CA 1.579 57.463 55.803 0.135 0.000 0.866 121 Q CB -0.294 28.495 28.738 0.085 0.000 0.915 121 Q HN 0.772 nan 8.270 nan 0.000 0.440 122 A N -0.239 122.584 122.820 0.005 0.000 2.024 122 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 122 A C 1.259 178.730 177.584 -0.189 0.000 1.164 122 A CA 1.027 52.976 52.037 -0.146 0.000 0.643 122 A CB -0.993 17.832 19.000 -0.292 0.000 0.806 122 A HN 0.632 nan 8.150 nan 0.000 0.451 123 W N -1.583 119.762 121.300 0.073 0.000 2.721 123 W HA 0.139 4.798 4.660 -0.002 0.000 0.245 123 W C 1.131 177.688 176.519 0.062 0.000 1.276 123 W CA 0.078 57.471 57.345 0.081 0.000 1.342 123 W CB -0.043 29.479 29.460 0.104 0.000 1.135 123 W HN 0.225 nan 8.180 nan 0.000 0.654 124 I N 0.162 120.852 120.570 0.200 0.000 4.025 124 I HA 0.082 4.250 4.170 -0.003 0.000 0.336 124 I C 1.245 177.404 176.117 0.070 0.000 1.390 124 I CA -0.467 60.914 61.300 0.134 0.000 1.099 124 I CB -0.486 37.593 38.000 0.131 0.000 1.049 124 I HN -0.189 nan 8.210 nan 0.000 0.394 125 R N 0.306 120.828 120.500 0.038 0.000 2.537 125 R HA 0.437 4.775 4.340 -0.003 0.000 0.280 125 R C 1.091 177.398 176.300 0.012 0.000 1.058 125 R CA 0.761 56.866 56.100 0.008 0.000 1.057 125 R CB 0.099 30.381 30.300 -0.029 0.000 0.973 125 R HN 0.201 nan 8.270 nan 0.000 0.438 126 G N 1.774 110.580 108.800 0.010 0.000 2.179 126 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.260 126 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.260 126 G C -0.019 174.890 174.900 0.015 0.000 0.977 126 G CA 0.180 45.286 45.100 0.010 0.000 0.641 126 G HN 0.741 nan 8.290 nan 0.000 0.533 127 C N 1.134 120.447 119.300 0.022 0.000 2.435 127 C HA 0.640 5.098 4.460 -0.003 0.000 0.375 127 C C 0.869 175.870 174.990 0.019 0.000 1.281 127 C CA -0.770 58.261 59.018 0.022 0.000 1.963 127 C CB 0.518 28.275 27.740 0.030 0.000 2.490 127 C HN 0.475 nan 8.230 nan 0.000 0.557 128 R N 3.226 123.735 120.500 0.014 0.000 2.565 128 R HA 0.535 4.873 4.340 -0.003 0.000 0.286 128 R C -0.380 175.927 176.300 0.012 0.000 1.256 128 R CA 0.179 56.286 56.100 0.012 0.000 1.238 128 R CB -0.353 29.952 30.300 0.009 0.000 1.153 128 R HN 0.635 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502