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 2a15_1_A DATA FIRST_RESID 5 DATA SEQUENCE TQSPALIASQ SSWRCVQAHD REGWLALMAD DVVIEDPIGK SVTNPDGSGI DATA SEQUENCE KGKEAVGAFF DTHIAANRLT VTCEETFPSS SPDEIAHILV LHSEFDGGFT DATA SEQUENCE SEVRGVFTYR VNKAGLITNM RGYWNLDMMT FGN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.694 174.700 -0.010 0.000 1.109 5 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 6 Q N 1.350 121.141 119.800 -0.014 0.000 2.340 6 Q HA 0.546 5.032 4.340 0.244 0.000 0.249 6 Q C 0.610 176.598 176.000 -0.020 0.000 0.957 6 Q CA -0.671 55.121 55.803 -0.018 0.000 0.882 6 Q CB 0.879 29.601 28.738 -0.027 0.000 1.235 6 Q HN 0.869 nan 8.270 nan 0.000 0.439 7 S N 1.272 116.961 115.700 -0.018 0.000 2.593 7 S HA 0.139 4.756 4.470 0.244 0.000 0.269 7 S C -2.003 172.580 174.600 -0.029 0.000 1.334 7 S CA -1.239 56.951 58.200 -0.016 0.000 1.015 7 S CB 0.737 63.933 63.200 -0.008 0.000 0.912 7 S HN 0.378 nan 8.310 nan 0.000 0.541 8 P HA -0.062 nan 4.420 nan 0.000 0.216 8 P C 1.546 178.821 177.300 -0.041 0.000 1.150 8 P CA 1.817 64.898 63.100 -0.032 0.000 0.837 8 P CB -0.228 31.460 31.700 -0.019 0.000 0.786 9 A N -0.771 122.036 122.820 -0.022 0.000 1.902 9 A HA -0.170 4.296 4.320 0.244 0.000 0.217 9 A C 2.121 179.662 177.584 -0.072 0.000 1.181 9 A CA 1.415 53.441 52.037 -0.019 0.000 0.623 9 A CB -1.602 17.416 19.000 0.028 0.000 0.818 9 A HN 0.157 nan 8.150 nan 0.000 0.443 10 L N -0.040 121.147 121.223 -0.060 0.000 2.056 10 L HA -0.044 4.443 4.340 0.244 0.000 0.207 10 L C 2.208 178.967 176.870 -0.186 0.000 1.078 10 L CA 1.571 56.362 54.840 -0.081 0.000 0.749 10 L CB -0.486 41.555 42.059 -0.029 0.000 0.901 10 L HN 0.427 nan 8.230 nan 0.000 0.433 11 I N -0.290 120.195 120.570 -0.140 0.000 2.163 11 I HA -0.351 3.966 4.170 0.244 0.000 0.243 11 I C 2.586 178.569 176.117 -0.223 0.000 1.085 11 I CA 1.416 62.621 61.300 -0.159 0.000 1.347 11 I CB -0.678 37.263 38.000 -0.099 0.000 1.044 11 I HN 0.371 nan 8.210 nan 0.000 0.408 12 A N 0.569 123.268 122.820 -0.201 0.000 1.877 12 A HA -0.228 4.238 4.320 0.244 0.000 0.216 12 A C 2.512 179.873 177.584 -0.372 0.000 1.186 12 A CA 2.287 54.199 52.037 -0.209 0.000 0.620 12 A CB -0.895 18.035 19.000 -0.117 0.000 0.822 12 A HN 0.535 nan 8.150 nan 0.000 0.443 13 S N -0.465 114.896 115.700 -0.564 0.000 2.355 13 S HA -0.232 4.385 4.470 0.244 0.000 0.222 13 S C 2.006 175.620 174.600 -1.644 0.000 1.031 13 S CA 1.376 58.922 58.200 -1.091 0.000 0.993 13 S CB -0.648 61.830 63.200 -1.204 0.000 0.859 13 S HN 0.654 nan 8.310 nan 0.000 0.453 14 Q N 0.981 119.960 119.800 -1.368 0.000 2.084 14 Q HA -0.039 4.447 4.340 0.244 0.000 0.202 14 Q C 2.518 178.120 176.000 -0.663 0.000 0.978 14 Q CA 1.662 56.700 55.803 -1.276 0.000 0.844 14 Q CB -0.362 28.022 28.738 -0.591 0.000 0.898 14 Q HN 0.615 nan 8.270 nan 0.000 0.426 15 S N 0.856 116.294 115.700 -0.436 0.000 2.382 15 S HA -0.165 4.452 4.470 0.244 0.000 0.228 15 S C 2.184 176.721 174.600 -0.106 0.000 1.027 15 S CA 1.338 59.419 58.200 -0.199 0.000 0.991 15 S CB -0.269 62.845 63.200 -0.144 0.000 0.823 15 S HN 0.550 nan 8.310 nan 0.000 0.469 16 S N 0.932 116.515 115.700 -0.195 0.000 2.368 16 S HA -0.133 4.483 4.470 0.244 0.000 0.225 16 S C 1.623 176.451 174.600 0.380 0.000 1.030 16 S CA 1.101 59.368 58.200 0.112 0.000 0.999 16 S CB -0.699 62.569 63.200 0.113 0.000 0.844 16 S HN 0.687 nan 8.310 nan 0.000 0.459 17 W N 1.889 123.290 121.300 0.168 0.000 2.418 17 W HA 0.273 5.073 4.660 0.234 0.000 0.292 17 W C 2.666 179.246 176.519 0.101 0.000 1.213 17 W CA -0.039 57.377 57.345 0.119 0.000 1.283 17 W CB -1.141 28.324 29.460 0.009 0.000 1.119 17 W HN 0.361 nan 8.180 nan 0.000 0.542 18 R N -0.056 120.604 120.500 0.267 0.000 2.091 18 R HA -0.152 4.334 4.340 0.244 0.000 0.238 18 R C 2.273 178.679 176.300 0.176 0.000 1.136 18 R CA 2.189 58.388 56.100 0.166 0.000 0.959 18 R CB -0.910 29.439 30.300 0.081 0.000 0.856 18 R HN 0.063 nan 8.270 nan 0.000 0.437 19 C N -0.368 119.076 119.300 0.239 0.000 2.440 19 C HA -0.026 4.581 4.460 0.244 0.000 0.278 19 C C 2.630 177.821 174.990 0.336 0.000 1.295 19 C CA 0.260 59.453 59.018 0.291 0.000 1.738 19 C CB -0.538 27.441 27.740 0.397 0.000 1.987 19 C HN 0.308 nan 8.230 nan 0.000 0.492 20 V N 0.664 120.792 119.914 0.356 0.000 2.287 20 V HA -0.264 4.002 4.120 0.244 0.000 0.248 20 V C 2.720 178.926 176.094 0.186 0.000 1.053 20 V CA 2.032 64.472 62.300 0.234 0.000 1.027 20 V CB -0.760 31.160 31.823 0.162 0.000 0.646 20 V HN 0.551 nan 8.190 nan 0.000 0.447 21 Q N -0.043 119.836 119.800 0.132 0.000 2.167 21 Q HA -0.110 4.376 4.340 0.244 0.000 0.202 21 Q C 2.060 177.970 176.000 -0.150 0.000 0.970 21 Q CA 1.823 57.632 55.803 0.010 0.000 0.855 21 Q CB -0.207 28.548 28.738 0.028 0.000 0.911 21 Q HN 0.630 nan 8.270 nan 0.000 0.438 22 A N -0.296 122.504 122.820 -0.032 0.000 2.238 22 A HA -0.047 4.420 4.320 0.244 0.000 0.208 22 A C -0.394 177.195 177.584 0.008 0.000 1.177 22 A CA 0.249 52.248 52.037 -0.063 0.000 0.804 22 A CB -0.397 18.622 19.000 0.032 0.000 0.823 22 A HN 0.515 nan 8.150 nan 0.000 0.482 23 H N -0.575 118.571 119.070 0.127 0.000 2.756 23 H HA -0.151 4.572 4.556 0.279 0.000 0.315 23 H C -0.625 174.828 175.328 0.208 0.000 1.210 23 H CA 1.030 57.180 56.048 0.171 0.000 1.150 23 H CB -1.705 28.112 29.762 0.092 0.000 1.463 23 H HN 0.637 nan 8.280 nan 0.000 0.427 24 D N -0.138 120.457 120.400 0.324 0.000 2.458 24 D HA 0.226 5.013 4.640 0.244 0.000 0.258 24 D C 1.372 177.653 176.300 -0.031 0.000 1.134 24 D CA -0.529 53.559 54.000 0.147 0.000 0.915 24 D CB 0.343 41.218 40.800 0.125 0.000 1.028 24 D HN 0.359 nan 8.370 nan 0.000 0.508 25 R N 2.453 122.781 120.500 -0.287 0.000 2.066 25 R HA -0.102 4.384 4.340 0.244 0.000 0.232 25 R C 1.243 177.367 176.300 -0.293 0.000 1.131 25 R CA 1.326 56.934 56.100 -0.820 0.000 0.955 25 R CB 0.249 30.147 30.300 -0.670 0.000 0.851 25 R HN 0.437 nan 8.270 nan 0.000 0.432 26 E N -0.951 119.178 120.200 -0.119 0.000 2.077 26 E HA -0.148 4.349 4.350 0.244 0.000 0.193 26 E C 1.869 178.469 176.600 -0.001 0.000 0.989 26 E CA 1.208 57.584 56.400 -0.040 0.000 0.800 26 E CB -0.210 29.480 29.700 -0.016 0.000 0.746 26 E HN 0.586 nan 8.360 nan 0.000 0.452 27 G N 0.272 109.087 108.800 0.025 0.000 2.408 27 G HA2 -0.259 3.847 3.960 0.244 0.000 0.217 27 G HA3 -0.259 3.847 3.960 0.244 0.000 0.217 27 G C 1.175 176.133 174.900 0.097 0.000 1.150 27 G CA 0.466 45.598 45.100 0.054 0.000 0.776 27 G HN 0.312 nan 8.290 nan 0.000 0.542 28 W N 1.192 122.450 121.300 -0.070 0.000 2.355 28 W HA 0.012 4.848 4.660 0.295 0.000 0.309 28 W C 2.382 178.891 176.519 -0.017 0.000 1.206 28 W CA 1.237 58.572 57.345 -0.016 0.000 1.284 28 W CB -0.292 29.165 29.460 -0.005 0.000 1.145 28 W HN 0.104 nan 8.180 nan 0.000 0.502 29 L N 0.352 121.635 121.223 0.101 0.000 2.131 29 L HA -0.202 4.285 4.340 0.244 0.000 0.210 29 L C 2.583 179.402 176.870 -0.084 0.000 1.092 29 L CA 1.294 56.125 54.840 -0.015 0.000 0.759 29 L CB -1.273 40.819 42.059 0.055 0.000 0.903 29 L HN 0.095 nan 8.230 nan 0.000 0.435 30 A N -0.124 122.663 122.820 -0.053 0.000 2.067 30 A HA -0.078 4.388 4.320 0.244 0.000 0.219 30 A C 2.140 179.673 177.584 -0.084 0.000 1.158 30 A CA 0.963 52.968 52.037 -0.053 0.000 0.661 30 A CB -0.506 18.477 19.000 -0.029 0.000 0.801 30 A HN 0.412 nan 8.150 nan 0.000 0.452 31 L N -0.496 120.646 121.223 -0.135 0.000 2.465 31 L HA 0.027 4.513 4.340 0.244 0.000 0.224 31 L C 0.361 177.127 176.870 -0.173 0.000 1.145 31 L CA 0.018 54.761 54.840 -0.161 0.000 0.834 31 L CB -0.403 41.526 42.059 -0.216 0.000 0.944 31 L HN 0.334 nan 8.230 nan 0.000 0.451 32 M N 0.360 119.844 119.600 -0.193 0.000 2.264 32 M HA 0.381 5.008 4.480 0.244 0.000 0.352 32 M C 0.351 176.591 176.300 -0.100 0.000 1.173 32 M CA -0.552 54.643 55.300 -0.176 0.000 1.075 32 M CB 1.080 33.545 32.600 -0.225 0.000 1.621 32 M HN -0.078 nan 8.290 nan 0.000 0.457 33 A N 2.029 124.804 122.820 -0.076 0.000 2.448 33 A HA 0.128 4.595 4.320 0.244 0.000 0.239 33 A C 0.768 178.328 177.584 -0.041 0.000 1.080 33 A CA -0.197 51.811 52.037 -0.048 0.000 0.779 33 A CB 0.114 19.093 19.000 -0.035 0.000 1.026 33 A HN 0.850 nan 8.150 nan 0.000 0.499 34 D N 0.219 120.602 120.400 -0.027 0.000 2.218 34 D HA -0.115 4.672 4.640 0.244 0.000 0.204 34 D C 0.670 176.961 176.300 -0.015 0.000 0.976 34 D CA 1.846 55.836 54.000 -0.018 0.000 0.853 34 D CB -0.017 40.776 40.800 -0.011 0.000 0.939 34 D HN 0.728 nan 8.370 nan 0.000 0.481 35 D N -0.023 120.366 120.400 -0.019 0.000 2.491 35 D HA -0.002 4.784 4.640 0.244 0.000 0.228 35 D C 0.485 176.771 176.300 -0.025 0.000 1.183 35 D CA -0.471 53.519 54.000 -0.017 0.000 0.827 35 D CB -0.461 40.331 40.800 -0.014 0.000 0.989 35 D HN -0.095 nan 8.370 nan 0.000 0.494 36 V N 0.490 120.384 119.914 -0.033 0.000 2.814 36 V HA 0.074 4.340 4.120 0.244 0.000 0.307 36 V C -0.300 175.767 176.094 -0.045 0.000 1.089 36 V CA 0.177 62.449 62.300 -0.047 0.000 1.212 36 V CB 1.065 32.845 31.823 -0.073 0.000 0.912 36 V HN 0.125 nan 8.190 nan 0.000 0.497 37 V N 7.972 127.854 119.914 -0.054 0.000 2.483 37 V HA 0.463 4.729 4.120 0.244 0.000 0.297 37 V C -0.281 175.758 176.094 -0.092 0.000 1.027 37 V CA -0.668 61.593 62.300 -0.065 0.000 0.855 37 V CB 1.666 33.455 31.823 -0.057 0.000 0.995 37 V HN 0.659 nan 8.190 nan 0.000 0.424 38 I N 4.049 124.542 120.570 -0.129 0.000 2.312 38 I HA 0.444 4.760 4.170 0.244 0.000 0.290 38 I C 0.304 176.299 176.117 -0.204 0.000 1.008 38 I CA -0.200 60.992 61.300 -0.180 0.000 1.226 38 I CB 1.496 39.312 38.000 -0.305 0.000 1.371 38 I HN 0.717 nan 8.210 nan 0.000 0.468 39 E N 4.222 124.328 120.200 -0.157 0.000 2.546 39 E HA 0.176 4.673 4.350 0.244 0.000 0.227 39 E C -0.911 175.602 176.600 -0.144 0.000 1.009 39 E CA -0.257 56.039 56.400 -0.173 0.000 0.813 39 E CB 0.869 30.454 29.700 -0.191 0.000 1.269 39 E HN 0.396 nan 8.360 nan 0.000 0.432 40 D N 3.352 123.709 120.400 -0.072 0.000 2.438 40 D HA 0.197 4.984 4.640 0.244 0.000 0.257 40 D C -2.506 173.830 176.300 0.061 0.000 1.148 40 D CA -2.283 51.810 54.000 0.154 0.000 0.902 40 D CB 1.075 42.141 40.800 0.443 0.000 1.062 40 D HN 0.094 nan 8.370 nan 0.000 0.518 41 P HA 0.355 nan 4.420 nan 0.000 0.284 41 P C 0.195 177.207 177.300 -0.480 0.000 1.292 41 P CA -0.715 61.979 63.100 -0.677 0.000 0.800 41 P CB 1.316 32.173 31.700 -1.405 0.000 1.188 42 I N -0.151 120.106 120.570 -0.521 0.000 2.618 42 I HA 0.366 4.682 4.170 0.244 0.000 0.284 42 I C 1.263 177.162 176.117 -0.364 0.000 1.146 42 I CA 1.158 62.203 61.300 -0.425 0.000 1.425 42 I CB -0.848 36.831 38.000 -0.535 0.000 1.383 42 I HN 0.702 nan 8.210 nan 0.000 0.562 43 G N 5.038 113.680 108.800 -0.264 0.000 2.712 43 G HA2 -0.199 3.908 3.960 0.244 0.000 0.683 43 G HA3 -0.199 3.908 3.960 0.244 0.000 0.683 43 G C -0.586 174.189 174.900 -0.208 0.000 1.320 43 G CA -0.813 44.161 45.100 -0.211 0.000 0.847 43 G HN 0.776 nan 8.290 nan 0.000 0.553 44 K N -0.106 120.199 120.400 -0.158 0.000 2.368 44 K HA 0.584 5.051 4.320 0.244 0.000 0.282 44 K C 0.272 176.777 176.600 -0.158 0.000 1.035 44 K CA 0.506 56.714 56.287 -0.132 0.000 0.973 44 K CB 0.556 33.003 32.500 -0.088 0.000 0.957 44 K HN 0.928 nan 8.250 nan 0.000 0.474 45 S N 1.995 117.603 115.700 -0.153 0.000 2.661 45 S HA 0.148 4.765 4.470 0.244 0.000 0.268 45 S C 0.642 175.181 174.600 -0.101 0.000 1.162 45 S CA -0.743 57.360 58.200 -0.162 0.000 0.817 45 S CB 1.072 64.085 63.200 -0.312 0.000 1.141 45 S HN 0.311 nan 8.310 nan 0.000 0.477 46 V N 1.895 121.767 119.914 -0.069 0.000 2.324 46 V HA -0.151 4.115 4.120 0.244 0.000 0.250 46 V C 2.397 178.424 176.094 -0.112 0.000 1.060 46 V CA 2.644 64.926 62.300 -0.031 0.000 1.042 46 V CB -1.143 30.690 31.823 0.016 0.000 0.650 46 V HN 1.012 nan 8.190 nan 0.000 0.450 47 T N -2.900 111.551 114.554 -0.172 0.000 3.107 47 T HA 0.101 4.598 4.350 0.244 0.000 0.249 47 T C 0.727 175.425 174.700 -0.003 0.000 1.096 47 T CA 0.420 62.370 62.100 -0.249 0.000 1.012 47 T CB -0.223 68.623 68.868 -0.037 0.000 0.977 47 T HN 0.363 nan 8.240 nan 0.000 0.527 48 N N 1.468 120.132 118.700 -0.060 0.000 2.697 48 N HA 0.266 5.152 4.740 0.244 0.000 0.253 48 N C -2.300 173.178 175.510 -0.052 0.000 1.604 48 N CA -2.014 51.000 53.050 -0.060 0.000 0.772 48 N CB 1.444 39.850 38.487 -0.136 0.000 1.267 48 N HN 0.003 nan 8.380 nan 0.000 0.510 49 P HA -0.081 nan 4.420 nan 0.000 0.220 49 P C 0.418 177.709 177.300 -0.014 0.000 1.148 49 P CA 1.215 64.314 63.100 -0.002 0.000 0.803 49 P CB 0.332 32.057 31.700 0.041 0.000 0.782 50 D N -1.735 118.656 120.400 -0.015 0.000 2.349 50 D HA 0.103 4.889 4.640 0.244 0.000 0.214 50 D C 1.491 177.765 176.300 -0.043 0.000 1.063 50 D CA 0.499 54.485 54.000 -0.022 0.000 0.847 50 D CB -0.778 40.016 40.800 -0.011 0.000 0.933 50 D HN 0.222 nan 8.370 nan 0.000 0.513 51 G N 0.318 109.080 108.800 -0.064 0.000 2.184 51 G HA2 -0.335 3.771 3.960 0.244 0.000 0.264 51 G HA3 -0.335 3.771 3.960 0.244 0.000 0.264 51 G C 0.938 175.785 174.900 -0.090 0.000 0.975 51 G CA 0.835 45.881 45.100 -0.089 0.000 0.642 51 G HN 0.860 nan 8.290 nan 0.000 0.536 52 S N -0.446 115.211 115.700 -0.071 0.000 2.593 52 S HA 0.577 5.193 4.470 0.244 0.000 0.236 52 S C 1.248 175.804 174.600 -0.073 0.000 0.991 52 S CA 0.889 59.048 58.200 -0.068 0.000 0.963 52 S CB 0.816 63.987 63.200 -0.048 0.000 0.865 52 S HN 2.452 nan 8.310 nan 0.000 0.488 53 G N 1.519 110.268 108.800 -0.085 0.000 2.699 53 G HA2 -0.017 4.089 3.960 0.244 0.000 0.686 53 G HA3 -0.017 4.089 3.960 0.244 0.000 0.686 53 G C -0.916 173.941 174.900 -0.071 0.000 1.301 53 G CA -0.625 44.417 45.100 -0.097 0.000 0.816 53 G HN 0.369 nan 8.290 nan 0.000 0.595 54 I N 0.933 121.445 120.570 -0.096 0.000 2.321 54 I HA 0.406 4.723 4.170 0.244 0.000 0.291 54 I C 0.529 176.622 176.117 -0.040 0.000 0.998 54 I CA -0.333 60.934 61.300 -0.053 0.000 1.227 54 I CB 1.208 39.150 38.000 -0.098 0.000 1.368 54 I HN 0.447 nan 8.210 nan 0.000 0.466 55 K N 4.331 124.729 120.400 -0.004 0.000 2.323 55 K HA 0.697 5.163 4.320 0.244 0.000 0.259 55 K C 0.075 176.684 176.600 0.014 0.000 0.947 55 K CA -0.610 55.674 56.287 -0.006 0.000 0.819 55 K CB 2.228 34.723 32.500 -0.008 0.000 1.109 55 K HN 0.878 nan 8.250 nan 0.000 0.429 56 G N 1.982 110.787 108.800 0.008 0.000 2.712 56 G HA2 -0.233 3.874 3.960 0.244 0.000 0.686 56 G HA3 -0.233 3.874 3.960 0.244 0.000 0.686 56 G C 0.134 175.057 174.900 0.039 0.000 1.321 56 G CA -0.699 44.411 45.100 0.017 0.000 0.813 56 G HN 0.657 nan 8.290 nan 0.000 0.599 57 K N -0.042 120.379 120.400 0.034 0.000 2.148 57 K HA -0.069 4.398 4.320 0.244 0.000 0.204 57 K C 2.259 178.915 176.600 0.092 0.000 1.050 57 K CA 1.490 57.810 56.287 0.054 0.000 0.942 57 K CB 0.043 32.559 32.500 0.027 0.000 0.724 57 K HN 0.624 nan 8.250 nan 0.000 0.446 58 E N 0.948 121.194 120.200 0.078 0.000 2.028 58 E HA -0.183 4.314 4.350 0.244 0.000 0.191 58 E C 1.962 178.637 176.600 0.125 0.000 0.988 58 E CA 1.142 57.596 56.400 0.090 0.000 0.799 58 E CB -0.021 29.718 29.700 0.066 0.000 0.755 58 E HN 0.288 nan 8.360 nan 0.000 0.447 59 A N 0.612 123.504 122.820 0.120 0.000 1.969 59 A HA -0.084 4.383 4.320 0.244 0.000 0.218 59 A C 2.342 180.064 177.584 0.229 0.000 1.169 59 A CA 1.108 53.234 52.037 0.148 0.000 0.635 59 A CB -0.402 18.664 19.000 0.110 0.000 0.810 59 A HN 0.228 nan 8.150 nan 0.000 0.445 60 V N -0.210 119.842 119.914 0.230 0.000 2.667 60 V HA -0.110 4.156 4.120 0.244 0.000 0.252 60 V C 2.686 179.105 176.094 0.543 0.000 1.065 60 V CA 1.545 64.067 62.300 0.371 0.000 1.083 60 V CB -1.003 30.977 31.823 0.261 0.000 0.692 60 V HN 0.610 nan 8.190 nan 0.000 0.468 61 G N -0.080 108.941 108.800 0.368 0.000 2.421 61 G HA2 -0.205 3.901 3.960 0.244 0.000 0.216 61 G HA3 -0.205 3.901 3.960 0.244 0.000 0.216 61 G C 1.777 176.862 174.900 0.308 0.000 1.171 61 G CA 0.963 46.258 45.100 0.326 0.000 0.775 61 G HN 0.579 nan 8.290 nan 0.000 0.543 62 A N 0.407 123.379 122.820 0.253 0.000 1.933 62 A HA 0.042 4.509 4.320 0.244 0.000 0.218 62 A C 2.164 179.883 177.584 0.224 0.000 1.175 62 A CA 1.593 53.746 52.037 0.194 0.000 0.628 62 A CB -0.565 18.530 19.000 0.158 0.000 0.814 62 A HN 0.442 nan 8.150 nan 0.000 0.444 63 F N -0.489 119.582 119.950 0.201 0.000 2.095 63 F HA -0.190 4.490 4.527 0.256 0.000 0.298 63 F C 1.918 177.809 175.800 0.151 0.000 1.104 63 F CA 2.042 60.187 58.000 0.241 0.000 1.232 63 F CB -0.448 38.734 39.000 0.303 0.000 0.987 63 F HN 0.294 nan 8.300 nan 0.000 0.475 64 F N 1.466 121.446 119.950 0.050 0.000 2.095 64 F HA -0.271 4.208 4.527 -0.080 0.000 0.298 64 F C 2.211 177.845 175.800 -0.276 0.000 1.104 64 F CA 2.210 60.029 58.000 -0.303 0.000 1.232 64 F CB -0.639 38.184 39.000 -0.295 0.000 0.987 64 F HN -0.035 nan 8.300 nan 0.000 0.475 65 D N -0.475 119.982 120.400 0.094 0.000 2.104 65 D HA -0.158 4.628 4.640 0.244 0.000 0.194 65 D C 2.272 178.441 176.300 -0.218 0.000 0.994 65 D CA 2.179 56.176 54.000 -0.005 0.000 0.830 65 D CB -0.709 40.125 40.800 0.057 0.000 0.959 65 D HN 0.317 nan 8.370 nan 0.000 0.452 66 T N -0.412 113.956 114.554 -0.310 0.000 2.939 66 T HA -0.026 4.470 4.350 0.244 0.000 0.254 66 T C 1.313 175.632 174.700 -0.635 0.000 1.041 66 T CA 0.654 62.459 62.100 -0.491 0.000 1.142 66 T CB 0.039 68.513 68.868 -0.655 0.000 0.874 66 T HN 0.256 nan 8.240 nan 0.000 0.452 67 H N -0.575 118.226 119.070 -0.449 0.000 2.652 67 H HA 0.458 5.165 4.556 0.251 0.000 0.274 67 H C 1.386 176.345 175.328 -0.615 0.000 1.021 67 H CA 0.092 55.811 56.048 -0.548 0.000 1.187 67 H CB 0.790 30.091 29.762 -0.768 0.000 1.505 67 H HN 0.348 nan 8.280 nan 0.000 0.530 68 I N -0.933 119.256 120.570 -0.634 0.000 3.739 68 I HA 0.118 4.434 4.170 0.244 0.000 0.272 68 I C 2.240 177.956 176.117 -0.668 0.000 1.167 68 I CA 0.605 61.477 61.300 -0.713 0.000 1.386 68 I CB 0.174 37.483 38.000 -1.151 0.000 1.490 68 I HN 0.055 nan 8.210 nan 0.000 0.452 69 A N 1.013 123.364 122.820 -0.782 0.000 1.835 69 A HA 0.103 4.570 4.320 0.244 0.000 0.213 69 A C 2.375 179.757 177.584 -0.336 0.000 1.210 69 A CA 1.470 53.179 52.037 -0.546 0.000 0.605 69 A CB -0.953 17.798 19.000 -0.415 0.000 0.860 69 A HN 0.327 nan 8.150 nan 0.000 0.447 70 A N 1.073 123.729 122.820 -0.273 0.000 2.019 70 A HA -0.195 4.271 4.320 0.244 0.000 0.219 70 A C 1.619 179.117 177.584 -0.143 0.000 1.164 70 A CA 1.663 53.591 52.037 -0.182 0.000 0.644 70 A CB -1.090 17.816 19.000 -0.158 0.000 0.805 70 A HN 0.891 nan 8.150 nan 0.000 0.449 71 N N -1.931 116.674 118.700 -0.158 0.000 2.322 71 N HA 0.096 4.982 4.740 0.244 0.000 0.194 71 N C 0.148 175.610 175.510 -0.079 0.000 1.126 71 N CA -0.111 52.893 53.050 -0.077 0.000 0.845 71 N CB -0.046 38.421 38.487 -0.033 0.000 0.976 71 N HN 0.298 nan 8.380 nan 0.000 0.475 72 R N -0.264 120.153 120.500 -0.138 0.000 3.516 72 R HA -0.165 4.321 4.340 0.244 0.000 0.271 72 R C -0.654 175.599 176.300 -0.078 0.000 1.098 72 R CA 0.156 56.187 56.100 -0.114 0.000 0.732 72 R CB -1.964 28.296 30.300 -0.065 0.000 1.152 72 R HN 0.413 nan 8.270 nan 0.000 0.455 73 L N 1.373 122.521 121.223 -0.125 0.000 2.540 73 L HA 0.044 4.531 4.340 0.244 0.000 0.276 73 L C 0.864 177.699 176.870 -0.058 0.000 1.212 73 L CA 1.207 55.986 54.840 -0.102 0.000 0.893 73 L CB 0.816 42.774 42.059 -0.169 0.000 1.138 73 L HN 0.265 nan 8.230 nan 0.000 0.491 74 T N 2.431 116.971 114.554 -0.023 0.000 2.912 74 T HA 0.766 5.262 4.350 0.244 0.000 0.288 74 T C -0.608 174.065 174.700 -0.045 0.000 1.030 74 T CA -0.850 61.241 62.100 -0.014 0.000 1.020 74 T CB 1.662 70.525 68.868 -0.009 0.000 1.056 74 T HN 0.379 nan 8.240 nan 0.000 0.480 75 V N 2.306 122.171 119.914 -0.081 0.000 2.483 75 V HA 0.570 4.837 4.120 0.244 0.000 0.297 75 V C -0.189 175.743 176.094 -0.271 0.000 1.027 75 V CA -0.696 61.481 62.300 -0.206 0.000 0.855 75 V CB 1.914 33.606 31.823 -0.218 0.000 0.995 75 V HN 1.162 nan 8.190 nan 0.000 0.424 76 T N 3.294 117.666 114.554 -0.304 0.000 2.792 76 T HA 0.238 4.734 4.350 0.244 0.000 0.280 76 T C -0.371 174.062 174.700 -0.445 0.000 0.990 76 T CA -0.265 61.659 62.100 -0.293 0.000 0.960 76 T CB 1.271 70.064 68.868 -0.126 0.000 0.939 76 T HN 0.778 nan 8.240 nan 0.000 0.439 77 C N 4.154 123.106 119.300 -0.580 0.000 2.442 77 C HA 0.263 4.869 4.460 0.244 0.000 0.362 77 C C 1.862 176.729 174.990 -0.204 0.000 1.242 77 C CA -0.232 58.454 59.018 -0.553 0.000 1.741 77 C CB -1.142 26.130 27.740 -0.779 0.000 2.378 77 C HN 1.128 nan 8.230 nan 0.000 0.549 78 E N 2.668 122.806 120.200 -0.103 0.000 2.086 78 E HA 0.047 4.543 4.350 0.244 0.000 0.190 78 E C 0.478 177.082 176.600 0.008 0.000 0.975 78 E CA 0.785 57.170 56.400 -0.025 0.000 0.813 78 E CB 0.291 29.998 29.700 0.013 0.000 0.768 78 E HN 0.869 nan 8.360 nan 0.000 0.457 79 E N -0.745 119.488 120.200 0.054 0.000 2.375 79 E HA 0.244 4.741 4.350 0.244 0.000 0.280 79 E C -1.754 174.879 176.600 0.056 0.000 0.972 79 E CA -0.521 55.876 56.400 -0.005 0.000 0.782 79 E CB 2.179 31.863 29.700 -0.026 0.000 1.229 79 E HN -0.073 nan 8.360 nan 0.000 0.439 80 T N 2.521 116.991 114.554 -0.139 0.000 2.861 80 T HA 0.540 5.036 4.350 0.244 0.000 0.287 80 T C -1.247 173.210 174.700 -0.405 0.000 1.003 80 T CA -0.413 61.671 62.100 -0.026 0.000 0.977 80 T CB 0.381 69.353 68.868 0.174 0.000 0.996 80 T HN 0.265 nan 8.240 nan 0.000 0.448 81 F N 3.533 123.454 119.950 -0.048 0.000 2.552 81 F HA 0.370 5.042 4.527 0.243 0.000 0.369 81 F C -2.263 173.498 175.800 -0.064 0.000 1.112 81 F CA -2.244 55.735 58.000 -0.036 0.000 1.129 81 F CB 1.077 40.066 39.000 -0.017 0.000 1.360 81 F HN 0.282 nan 8.300 nan 0.000 0.473 82 P HA 0.095 nan 4.420 nan 0.000 0.268 82 P C 0.042 177.386 177.300 0.074 0.000 1.208 82 P CA 0.029 63.156 63.100 0.045 0.000 0.777 82 P CB 0.916 32.632 31.700 0.026 0.000 0.875 83 S N -0.105 115.626 115.700 0.053 0.000 2.623 83 S HA 0.321 4.938 4.470 0.244 0.000 0.287 83 S C 0.843 175.464 174.600 0.035 0.000 1.123 83 S CA -0.272 57.957 58.200 0.047 0.000 1.016 83 S CB 0.224 63.449 63.200 0.042 0.000 1.233 83 S HN 0.218 nan 8.310 nan 0.000 0.512 84 S N 0.480 116.196 115.700 0.028 0.000 2.577 84 S HA 0.336 4.952 4.470 0.244 0.000 0.219 84 S C 0.379 174.990 174.600 0.018 0.000 0.962 84 S CA -0.223 57.989 58.200 0.021 0.000 0.921 84 S CB -0.095 63.115 63.200 0.018 0.000 0.789 84 S HN 0.663 nan 8.310 nan 0.000 0.497 85 S N 2.522 118.235 115.700 0.022 0.000 2.449 85 S HA 0.381 4.997 4.470 0.244 0.000 0.310 85 S C -1.997 172.615 174.600 0.020 0.000 1.096 85 S CA -1.820 56.392 58.200 0.020 0.000 1.095 85 S CB 1.284 64.498 63.200 0.023 0.000 1.007 85 S HN 0.007 nan 8.310 nan 0.000 0.474 86 P HA 0.034 nan 4.420 nan 0.000 0.231 86 P C -0.116 177.192 177.300 0.014 0.000 1.158 86 P CA 0.790 63.896 63.100 0.011 0.000 0.763 86 P CB 0.113 31.816 31.700 0.005 0.000 0.805 87 D N -0.512 119.900 120.400 0.021 0.000 2.369 87 D HA 0.115 4.902 4.640 0.244 0.000 0.211 87 D C 0.355 176.685 176.300 0.050 0.000 1.077 87 D CA 0.360 54.377 54.000 0.028 0.000 0.842 87 D CB 0.582 41.395 40.800 0.022 0.000 0.947 87 D HN 0.326 nan 8.370 nan 0.000 0.509 88 E N 0.515 120.748 120.200 0.055 0.000 2.292 88 E HA 0.594 5.091 4.350 0.244 0.000 0.272 88 E C -0.839 175.809 176.600 0.080 0.000 0.881 88 E CA -0.590 55.860 56.400 0.083 0.000 0.754 88 E CB 3.091 32.834 29.700 0.072 0.000 1.201 88 E HN -0.043 nan 8.360 nan 0.000 0.425 89 I N 0.917 121.559 120.570 0.120 0.000 3.004 89 I HA 0.693 5.009 4.170 0.244 0.000 0.305 89 I C -1.798 174.397 176.117 0.129 0.000 1.312 89 I CA -0.600 60.740 61.300 0.066 0.000 0.992 89 I CB 1.893 39.885 38.000 -0.013 0.000 1.282 89 I HN 0.696 nan 8.210 nan 0.000 0.449 90 A N 4.701 127.542 122.820 0.035 0.000 2.413 90 A HA 0.867 5.333 4.320 0.244 0.000 0.307 90 A C -1.554 176.049 177.584 0.032 0.000 1.087 90 A CA -0.379 51.752 52.037 0.156 0.000 0.750 90 A CB 1.390 20.479 19.000 0.148 0.000 1.296 90 A HN 0.804 nan 8.150 nan 0.000 0.423 91 H N 0.258 119.643 119.070 0.524 0.000 2.961 91 H HA 0.401 5.104 4.556 0.246 0.000 0.371 91 H C -1.247 174.353 175.328 0.453 0.000 1.190 91 H CA -0.470 55.867 56.048 0.482 0.000 1.138 91 H CB 1.651 31.697 29.762 0.474 0.000 1.816 91 H HN 0.537 nan 8.280 nan 0.000 0.551 92 I N 3.534 124.398 120.570 0.491 0.000 2.312 92 I HA 0.163 4.480 4.170 0.244 0.000 0.291 92 I C -0.137 176.112 176.117 0.220 0.000 1.031 92 I CA -0.122 61.390 61.300 0.354 0.000 1.293 92 I CB 0.492 38.659 38.000 0.278 0.000 1.403 92 I HN 0.081 nan 8.210 nan 0.000 0.484 93 L N 6.792 128.149 121.223 0.224 0.000 2.342 93 L HA 0.626 5.113 4.340 0.244 0.000 0.271 93 L C -0.600 176.232 176.870 -0.062 0.000 1.008 93 L CA -1.090 53.709 54.840 -0.069 0.000 0.818 93 L CB 2.247 44.095 42.059 -0.352 0.000 1.296 93 L HN 0.202 nan 8.230 nan 0.000 0.427 94 V N 3.677 123.489 119.914 -0.170 0.000 2.384 94 V HA 0.423 4.690 4.120 0.244 0.000 0.287 94 V C -0.046 175.890 176.094 -0.264 0.000 1.020 94 V CA -0.398 61.785 62.300 -0.195 0.000 0.850 94 V CB 1.737 33.474 31.823 -0.143 0.000 0.987 94 V HN 0.469 nan 8.190 nan 0.000 0.436 95 L N 5.322 126.336 121.223 -0.349 0.000 2.307 95 L HA 0.627 5.113 4.340 0.244 0.000 0.284 95 L C -0.738 175.898 176.870 -0.390 0.000 1.023 95 L CA -0.574 54.069 54.840 -0.328 0.000 0.810 95 L CB 1.316 43.151 42.059 -0.372 0.000 1.231 95 L HN 0.652 nan 8.230 nan 0.000 0.423 96 H N 0.905 119.874 119.070 -0.167 0.000 2.538 96 H HA 0.659 5.360 4.556 0.241 0.000 0.353 96 H C -0.481 174.790 175.328 -0.094 0.000 1.109 96 H CA -0.353 55.621 56.048 -0.122 0.000 1.192 96 H CB 2.103 31.812 29.762 -0.087 0.000 1.555 96 H HN 0.689 nan 8.280 nan 0.000 0.518 97 S N 1.859 117.595 115.700 0.061 0.000 2.688 97 S HA 0.588 5.204 4.470 0.244 0.000 0.275 97 S C -1.055 173.631 174.600 0.144 0.000 1.175 97 S CA -1.161 57.072 58.200 0.055 0.000 0.818 97 S CB 2.328 65.529 63.200 0.001 0.000 1.157 97 S HN 0.628 nan 8.310 nan 0.000 0.482 98 E N -0.052 120.240 120.200 0.154 0.000 2.288 98 E HA 0.734 5.230 4.350 0.244 0.000 0.268 98 E C -1.343 175.458 176.600 0.335 0.000 0.885 98 E CA -0.783 55.745 56.400 0.214 0.000 0.767 98 E CB 2.050 31.791 29.700 0.068 0.000 1.220 98 E HN 0.610 nan 8.360 nan 0.000 0.427 99 F N -1.679 118.344 119.950 0.123 0.000 2.662 99 F HA 0.449 5.119 4.527 0.238 0.000 0.312 99 F C -0.793 175.112 175.800 0.176 0.000 1.113 99 F CA -1.231 56.846 58.000 0.128 0.000 0.951 99 F CB 1.079 40.165 39.000 0.144 0.000 1.344 99 F HN 0.261 nan 8.300 nan 0.000 0.462 100 D N 1.431 121.886 120.400 0.092 0.000 2.686 100 D HA -0.064 4.723 4.640 0.244 0.000 0.235 100 D C 1.088 177.396 176.300 0.014 0.000 1.160 100 D CA 2.104 56.117 54.000 0.021 0.000 0.645 100 D CB -1.315 39.465 40.800 -0.034 0.000 1.039 100 D HN 1.663 nan 8.370 nan 0.000 0.423 101 G N -1.609 107.186 108.800 -0.008 0.000 2.182 101 G HA2 0.106 4.212 3.960 0.244 0.000 0.248 101 G HA3 0.106 4.212 3.960 0.244 0.000 0.248 101 G C 1.063 175.888 174.900 -0.125 0.000 1.042 101 G CA 0.746 45.822 45.100 -0.040 0.000 0.775 101 G HN 1.595 nan 8.290 nan 0.000 0.501 102 G N -2.198 106.512 108.800 -0.151 0.000 2.229 102 G HA2 -0.051 4.055 3.960 0.244 0.000 0.189 102 G HA3 -0.051 4.055 3.960 0.244 0.000 0.189 102 G C 0.415 175.115 174.900 -0.334 0.000 1.000 102 G CA 0.095 45.063 45.100 -0.219 0.000 0.663 102 G HN 1.070 nan 8.290 nan 0.000 0.493 103 F N 2.330 122.086 119.950 -0.324 0.000 2.545 103 F HA 0.472 5.145 4.527 0.242 0.000 0.348 103 F C 1.472 177.187 175.800 -0.141 0.000 1.163 103 F CA 1.304 59.088 58.000 -0.358 0.000 1.331 103 F CB 0.923 39.458 39.000 -0.775 0.000 1.138 103 F HN 0.171 nan 8.300 nan 0.000 0.602 104 T N -1.056 113.705 114.554 0.346 0.000 2.887 104 T HA 0.726 5.222 4.350 0.244 0.000 0.288 104 T C -0.595 174.413 174.700 0.514 0.000 1.021 104 T CA -0.846 61.478 62.100 0.373 0.000 1.000 104 T CB 1.616 70.606 68.868 0.203 0.000 1.034 104 T HN 0.676 nan 8.240 nan 0.000 0.467 105 S N 0.880 116.750 115.700 0.284 0.000 2.599 105 S HA 0.777 5.393 4.470 0.244 0.000 0.287 105 S C -1.119 173.362 174.600 -0.197 0.000 1.105 105 S CA -0.886 57.251 58.200 -0.104 0.000 0.899 105 S CB 2.276 65.237 63.200 -0.397 0.000 1.100 105 S HN 1.086 nan 8.310 nan 0.000 0.482 106 E N 0.232 120.214 120.200 -0.364 0.000 2.356 106 E HA 0.710 5.206 4.350 0.244 0.000 0.275 106 E C -2.078 174.253 176.600 -0.449 0.000 0.904 106 E CA -0.958 55.172 56.400 -0.449 0.000 0.757 106 E CB 2.342 31.762 29.700 -0.466 0.000 1.232 106 E HN 0.585 nan 8.360 nan 0.000 0.442 107 V N 3.314 122.942 119.914 -0.476 0.000 2.888 107 V HA 0.571 4.837 4.120 0.244 0.000 0.309 107 V C -1.471 174.440 176.094 -0.304 0.000 1.114 107 V CA -0.663 61.397 62.300 -0.400 0.000 0.940 107 V CB 2.109 33.589 31.823 -0.572 0.000 1.021 107 V HN 0.753 nan 8.190 nan 0.000 0.426 108 R N 3.444 123.853 120.500 -0.152 0.000 2.393 108 R HA 0.788 5.275 4.340 0.244 0.000 0.315 108 R C -0.311 176.030 176.300 0.068 0.000 0.952 108 R CA 0.178 56.253 56.100 -0.041 0.000 0.842 108 R CB 1.605 31.888 30.300 -0.029 0.000 1.163 108 R HN 1.000 nan 8.270 nan 0.000 0.450 109 G N 1.614 110.539 108.800 0.208 0.000 2.708 109 G HA2 0.427 4.534 3.960 0.244 0.000 0.289 109 G HA3 0.427 4.534 3.960 0.244 0.000 0.289 109 G C -1.571 173.500 174.900 0.286 0.000 1.416 109 G CA -0.531 44.704 45.100 0.226 0.000 0.829 109 G HN 0.406 nan 8.290 nan 0.000 0.480 110 V N 0.443 120.443 119.914 0.143 0.000 2.465 110 V HA 0.549 4.815 4.120 0.244 0.000 0.279 110 V C -0.893 175.278 176.094 0.128 0.000 1.045 110 V CA -0.156 62.266 62.300 0.204 0.000 0.938 110 V CB 0.685 32.520 31.823 0.021 0.000 0.986 110 V HN 0.479 nan 8.190 nan 0.000 0.467 111 F N 2.596 122.777 119.950 0.385 0.000 2.507 111 F HA 0.557 5.232 4.527 0.248 0.000 0.325 111 F C 0.529 176.572 175.800 0.406 0.000 1.116 111 F CA -0.640 57.587 58.000 0.379 0.000 0.930 111 F CB 2.252 41.490 39.000 0.397 0.000 1.146 111 F HN 0.501 nan 8.300 nan 0.000 0.447 112 T N -0.250 114.525 114.554 0.370 0.000 2.859 112 T HA 0.670 5.167 4.350 0.244 0.000 0.281 112 T C -1.158 173.653 174.700 0.186 0.000 1.005 112 T CA -0.643 61.657 62.100 0.334 0.000 1.025 112 T CB 1.129 70.148 68.868 0.252 0.000 0.977 112 T HN 0.444 nan 8.240 nan 0.000 0.458 113 Y N 0.275 120.710 120.300 0.225 0.000 2.477 113 Y HA 0.654 5.348 4.550 0.240 0.000 0.347 113 Y C 0.387 176.348 175.900 0.103 0.000 0.981 113 Y CA -1.315 56.889 58.100 0.173 0.000 1.033 113 Y CB 2.407 40.981 38.460 0.191 0.000 1.245 113 Y HN 0.660 nan 8.280 nan 0.000 0.455 114 R N 2.392 123.015 120.500 0.206 0.000 2.621 114 R HA 0.772 5.258 4.340 0.244 0.000 0.292 114 R C -1.653 174.704 176.300 0.096 0.000 0.969 114 R CA -0.819 55.355 56.100 0.123 0.000 0.887 114 R CB 1.683 32.027 30.300 0.073 0.000 1.180 114 R HN 0.616 nan 8.270 nan 0.000 0.450 115 V N 1.192 121.146 119.914 0.066 0.000 2.881 115 V HA 0.582 4.848 4.120 0.244 0.000 0.316 115 V C -0.286 175.818 176.094 0.017 0.000 1.070 115 V CA -1.152 61.167 62.300 0.032 0.000 0.976 115 V CB 1.688 33.520 31.823 0.016 0.000 1.038 115 V HN 0.959 nan 8.190 nan 0.000 0.446 116 N N 2.156 120.858 118.700 0.004 0.000 2.366 116 N HA 0.298 5.185 4.740 0.244 0.000 0.277 116 N C 0.573 176.082 175.510 -0.003 0.000 1.275 116 N CA -0.604 52.446 53.050 0.000 0.000 0.964 116 N CB 0.127 38.611 38.487 -0.005 0.000 1.167 116 N HN 0.552 nan 8.380 nan 0.000 0.568 117 K N -0.674 119.724 120.400 -0.003 0.000 2.147 117 K HA 0.007 4.474 4.320 0.244 0.000 0.205 117 K C 1.586 178.181 176.600 -0.009 0.000 1.049 117 K CA 1.312 57.596 56.287 -0.005 0.000 0.936 117 K CB -0.985 31.513 32.500 -0.004 0.000 0.722 117 K HN 0.708 nan 8.250 nan 0.000 0.446 118 A N 0.020 122.834 122.820 -0.011 0.000 2.168 118 A HA 0.121 4.587 4.320 0.244 0.000 0.215 118 A C 1.472 179.044 177.584 -0.020 0.000 1.152 118 A CA 1.477 53.505 52.037 -0.015 0.000 0.716 118 A CB -0.336 18.655 19.000 -0.016 0.000 0.794 118 A HN 0.394 nan 8.150 nan 0.000 0.465 119 G N -1.988 106.801 108.800 -0.019 0.000 2.159 119 G HA2 -0.175 3.931 3.960 0.244 0.000 0.227 119 G HA3 -0.175 3.931 3.960 0.244 0.000 0.227 119 G C 0.037 174.917 174.900 -0.033 0.000 0.986 119 G CA 0.141 45.227 45.100 -0.025 0.000 0.651 119 G HN 0.402 nan 8.290 nan 0.000 0.523 120 L N 0.946 122.151 121.223 -0.031 0.000 2.350 120 L HA 0.526 5.012 4.340 0.244 0.000 0.275 120 L C 1.162 178.013 176.870 -0.032 0.000 1.099 120 L CA -1.011 53.803 54.840 -0.043 0.000 0.808 120 L CB 1.165 43.198 42.059 -0.044 0.000 1.149 120 L HN 0.046 nan 8.230 nan 0.000 0.442 121 I N 1.854 122.396 120.570 -0.046 0.000 2.587 121 I HA -0.061 4.255 4.170 0.244 0.000 0.284 121 I C 1.378 177.478 176.117 -0.029 0.000 1.134 121 I CA 0.253 61.543 61.300 -0.016 0.000 1.410 121 I CB 1.060 39.048 38.000 -0.020 0.000 1.392 121 I HN 0.776 nan 8.210 nan 0.000 0.545 122 T N 1.496 116.047 114.554 -0.004 0.000 3.023 122 T HA 0.191 4.688 4.350 0.244 0.000 0.249 122 T C 0.653 175.342 174.700 -0.019 0.000 1.050 122 T CA 0.040 62.131 62.100 -0.015 0.000 1.088 122 T CB 0.208 69.073 68.868 -0.005 0.000 0.946 122 T HN 0.533 nan 8.240 nan 0.000 0.480 123 N N 0.605 119.303 118.700 -0.004 0.000 2.369 123 N HA 0.410 5.296 4.740 0.244 0.000 0.287 123 N C -1.987 173.497 175.510 -0.042 0.000 1.067 123 N CA -0.331 52.705 53.050 -0.024 0.000 0.888 123 N CB 2.470 40.952 38.487 -0.009 0.000 1.616 123 N HN 0.259 nan 8.380 nan 0.000 0.482 124 M N 2.265 121.806 119.600 -0.098 0.000 2.259 124 M HA 0.449 5.076 4.480 0.244 0.000 0.304 124 M C -1.549 174.678 176.300 -0.121 0.000 1.019 124 M CA -0.448 54.725 55.300 -0.212 0.000 0.922 124 M CB 1.658 34.114 32.600 -0.240 0.000 1.600 124 M HN 0.357 nan 8.290 nan 0.000 0.433 125 R N 3.007 123.445 120.500 -0.104 0.000 2.532 125 R HA 0.647 5.134 4.340 0.244 0.000 0.297 125 R C -0.536 175.658 176.300 -0.178 0.000 0.984 125 R CA -0.925 55.090 56.100 -0.142 0.000 0.884 125 R CB 2.225 32.426 30.300 -0.165 0.000 1.182 125 R HN 0.859 nan 8.270 nan 0.000 0.442 126 G N 1.801 110.405 108.800 -0.327 0.000 2.415 126 G HA2 0.423 4.529 3.960 0.244 0.000 0.327 126 G HA3 0.423 4.529 3.960 0.244 0.000 0.327 126 G C -1.109 173.409 174.900 -0.637 0.000 1.182 126 G CA -0.428 44.292 45.100 -0.634 0.000 0.924 126 G HN 0.492 nan 8.290 nan 0.000 0.470 127 Y N 3.447 123.515 120.300 -0.388 0.000 2.804 127 Y HA 0.401 5.098 4.550 0.244 0.000 0.330 127 Y C 0.174 176.055 175.900 -0.033 0.000 1.092 127 Y CA -0.592 57.387 58.100 -0.202 0.000 1.315 127 Y CB 0.210 38.587 38.460 -0.138 0.000 1.188 127 Y HN 0.649 nan 8.280 nan 0.000 0.512 128 W N 2.000 123.211 121.300 -0.148 0.000 2.959 128 W HA 0.545 5.349 4.660 0.240 0.000 0.358 128 W C -1.935 174.540 176.519 -0.074 0.000 1.228 128 W CA -1.150 56.147 57.345 -0.079 0.000 1.183 128 W CB 1.326 30.750 29.460 -0.060 0.000 1.467 128 W HN 0.399 nan 8.180 nan 0.000 0.578 129 N N -0.987 117.828 118.700 0.192 0.000 2.825 129 N HA 0.391 5.278 4.740 0.244 0.000 0.253 129 N C -0.099 175.563 175.510 0.254 0.000 1.426 129 N CA -0.911 52.131 53.050 -0.013 0.000 0.851 129 N CB 1.411 39.854 38.487 -0.074 0.000 1.470 129 N HN 0.336 nan 8.380 nan 0.000 0.517 130 L N -0.445 120.858 121.223 0.133 0.000 2.127 130 L HA -0.105 4.381 4.340 0.244 0.000 0.211 130 L C 0.872 177.830 176.870 0.147 0.000 1.089 130 L CA 1.339 56.291 54.840 0.187 0.000 0.757 130 L CB -0.407 41.717 42.059 0.108 0.000 0.899 130 L HN 0.626 nan 8.230 nan 0.000 0.434 131 D N -0.161 120.303 120.400 0.106 0.000 2.263 131 D HA -0.158 4.629 4.640 0.244 0.000 0.208 131 D C 2.135 178.489 176.300 0.089 0.000 0.971 131 D CA 1.257 55.313 54.000 0.093 0.000 0.867 131 D CB 0.003 40.840 40.800 0.061 0.000 0.929 131 D HN 0.429 nan 8.370 nan 0.000 0.492 132 M N -0.416 119.246 119.600 0.103 0.000 2.558 132 M HA 0.067 4.694 4.480 0.244 0.000 0.255 132 M C 0.776 177.074 176.300 -0.004 0.000 1.113 132 M CA 0.285 55.628 55.300 0.072 0.000 1.097 132 M CB 0.131 32.802 32.600 0.120 0.000 1.426 132 M HN -0.137 nan 8.290 nan 0.000 0.488 133 M N 1.139 120.713 119.600 -0.044 0.000 2.248 133 M HA 0.109 4.735 4.480 0.244 0.000 0.337 133 M C 0.431 176.527 176.300 -0.342 0.000 1.121 133 M CA 0.212 55.347 55.300 -0.275 0.000 1.155 133 M CB 0.347 32.690 32.600 -0.428 0.000 1.514 133 M HN 0.148 nan 8.290 nan 0.000 0.452 134 T N -0.560 113.742 114.554 -0.420 0.000 2.912 134 T HA 0.762 5.258 4.350 0.244 0.000 0.288 134 T C -0.767 173.675 174.700 -0.430 0.000 1.030 134 T CA -0.770 61.169 62.100 -0.269 0.000 1.020 134 T CB 1.203 70.017 68.868 -0.090 0.000 1.056 134 T HN 0.375 nan 8.240 nan 0.000 0.480 135 F N -0.263 119.733 119.950 0.076 0.000 2.556 135 F HA 0.824 5.497 4.527 0.243 0.000 0.327 135 F C 0.867 176.760 175.800 0.155 0.000 1.059 135 F CA -0.488 57.598 58.000 0.144 0.000 0.953 135 F CB 2.537 41.638 39.000 0.168 0.000 1.227 135 F HN 1.096 nan 8.300 nan 0.000 0.478 136 G N 0.545 109.596 108.800 0.419 0.000 2.708 136 G HA2 0.585 4.691 3.960 0.244 0.000 0.289 136 G HA3 0.585 4.691 3.960 0.244 0.000 0.289 136 G C -1.638 173.445 174.900 0.305 0.000 1.416 136 G CA -0.890 44.382 45.100 0.286 0.000 0.829 136 G HN 0.680 nan 8.290 nan 0.000 0.480 137 N N 0.000 118.801 118.700 0.168 0.000 1.763 137 N HA 0.000 4.886 4.740 0.244 0.000 0.220 137 N CA 0.000 53.096 53.050 0.077 0.000 0.885 137 N CB 0.000 38.348 38.487 -0.232 0.000 1.341 137 N HN 0.000 nan 8.380 nan 0.000 0.667