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 1mdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYLGKVYSLV KQENFDGFLK SAGLSDDKIQ ALVSDKPTQK MEANGDSYSN DATA SEQUENCE TSTGGGGAKT VSFKSGVEFD DVIGAGDSVK SMYTVDGNVV THVVKGDAGV DATA SEQUENCE ATFKKEYNGD DLVVTITSSN WDGVARRYYK A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.248 63.200 0.081 0.000 0.593 2 Y N 3.022 123.325 120.300 0.004 0.000 2.457 2 Y HA 0.552 5.145 4.550 0.072 0.000 0.292 2 Y C 0.669 176.563 175.900 -0.011 0.000 1.125 2 Y CA -0.587 57.534 58.100 0.035 0.000 1.254 2 Y CB -0.655 37.605 38.460 -0.333 0.000 1.012 2 Y HN 0.175 nan 8.280 nan 0.000 0.555 3 L N 2.109 123.013 121.223 -0.531 0.000 2.540 3 L HA 0.136 4.518 4.340 0.070 0.000 0.276 3 L C 1.529 178.341 176.870 -0.097 0.000 1.212 3 L CA 1.139 55.793 54.840 -0.310 0.000 0.893 3 L CB 0.104 41.935 42.059 -0.379 0.000 1.138 3 L HN 0.708 nan 8.230 nan 0.000 0.491 4 G N 2.155 110.944 108.800 -0.020 0.000 2.184 4 G HA2 -0.279 3.724 3.960 0.070 0.000 0.264 4 G HA3 -0.279 3.724 3.960 0.070 0.000 0.264 4 G C 0.356 175.267 174.900 0.018 0.000 0.975 4 G CA 0.029 45.127 45.100 -0.003 0.000 0.642 4 G HN 0.570 nan 8.290 nan 0.000 0.536 5 K N -0.014 120.417 120.400 0.051 0.000 2.118 5 K HA 0.594 4.956 4.320 0.070 0.000 0.267 5 K C 0.035 176.638 176.600 0.004 0.000 0.991 5 K CA -0.686 55.583 56.287 -0.029 0.000 0.916 5 K CB 2.236 34.639 32.500 -0.162 0.000 1.041 5 K HN 0.002 nan 8.250 nan 0.000 0.455 6 V N 3.732 123.604 119.914 -0.070 0.000 2.383 6 V HA 0.194 4.357 4.120 0.070 0.000 0.275 6 V C -0.972 175.092 176.094 -0.050 0.000 1.036 6 V CA -0.577 61.738 62.300 0.026 0.000 0.889 6 V CB 0.211 32.053 31.823 0.033 0.000 0.985 6 V HN 0.543 nan 8.190 nan 0.000 0.459 7 Y N 2.357 122.739 120.300 0.137 0.000 2.341 7 Y HA 0.528 5.120 4.550 0.071 0.000 0.337 7 Y C 0.729 176.787 175.900 0.262 0.000 1.014 7 Y CA -0.172 58.037 58.100 0.181 0.000 1.111 7 Y CB 1.962 40.508 38.460 0.144 0.000 1.194 7 Y HN 0.564 nan 8.280 nan 0.000 0.462 8 S N 3.528 119.454 115.700 0.376 0.000 2.503 8 S HA 0.388 4.900 4.470 0.070 0.000 0.301 8 S C -0.972 173.726 174.600 0.164 0.000 1.087 8 S CA -0.778 57.584 58.200 0.270 0.000 1.042 8 S CB 1.355 64.628 63.200 0.122 0.000 1.043 8 S HN 0.572 nan 8.310 nan 0.000 0.489 9 L N 4.400 125.558 121.223 -0.108 0.000 2.513 9 L HA 0.163 4.545 4.340 0.070 0.000 0.272 9 L C 0.914 177.661 176.870 -0.204 0.000 1.187 9 L CA 0.527 55.063 54.840 -0.507 0.000 0.895 9 L CB 0.628 42.349 42.059 -0.564 0.000 1.147 9 L HN 0.631 nan 8.230 nan 0.000 0.483 10 V N 1.330 121.150 119.914 -0.156 0.000 3.455 10 V HA 0.413 4.575 4.120 0.070 0.000 0.250 10 V C 0.412 176.481 176.094 -0.041 0.000 1.230 10 V CA 0.482 62.751 62.300 -0.052 0.000 1.105 10 V CB -0.470 31.355 31.823 0.003 0.000 0.850 10 V HN 0.860 nan 8.190 nan 0.000 0.461 11 K N 0.750 121.134 120.400 -0.026 0.000 2.642 11 K HA 0.496 4.859 4.320 0.070 0.000 0.290 11 K C -2.151 174.514 176.600 0.108 0.000 1.006 11 K CA -0.453 55.855 56.287 0.034 0.000 0.869 11 K CB 1.935 34.449 32.500 0.023 0.000 1.499 11 K HN 0.532 nan 8.250 nan 0.000 0.403 12 Q N 1.470 121.333 119.800 0.105 0.000 2.435 12 Q HA 0.479 4.861 4.340 0.070 0.000 0.282 12 Q C -1.533 174.561 176.000 0.156 0.000 1.020 12 Q CA -1.112 54.741 55.803 0.083 0.000 0.820 12 Q CB 2.605 31.286 28.738 -0.094 0.000 1.436 12 Q HN 0.578 nan 8.270 nan 0.000 0.395 13 E N 0.943 121.249 120.200 0.176 0.000 2.272 13 E HA 0.329 4.721 4.350 0.070 0.000 0.269 13 E C -0.800 175.938 176.600 0.230 0.000 0.877 13 E CA -0.959 55.558 56.400 0.195 0.000 0.755 13 E CB 1.249 31.074 29.700 0.208 0.000 1.192 13 E HN 0.740 nan 8.360 nan 0.000 0.422 14 N N 0.870 119.720 118.700 0.250 0.000 2.713 14 N HA -0.240 4.542 4.740 0.070 0.000 0.251 14 N C 0.238 175.989 175.510 0.401 0.000 1.117 14 N CA 0.669 53.920 53.050 0.335 0.000 0.770 14 N CB -1.193 37.545 38.487 0.418 0.000 1.137 14 N HN 0.517 nan 8.380 nan 0.000 0.566 15 F N 1.295 121.346 119.950 0.168 0.000 2.186 15 F HA -0.047 4.523 4.527 0.071 0.000 0.299 15 F C 2.145 178.033 175.800 0.146 0.000 1.090 15 F CA 1.756 59.864 58.000 0.181 0.000 1.307 15 F CB -0.307 38.766 39.000 0.122 0.000 1.019 15 F HN 0.142 nan 8.300 nan 0.000 0.489 16 D N -0.641 119.785 120.400 0.044 0.000 2.144 16 D HA -0.120 4.562 4.640 0.070 0.000 0.199 16 D C 2.495 178.653 176.300 -0.238 0.000 0.984 16 D CA 1.483 55.402 54.000 -0.134 0.000 0.834 16 D CB -0.582 40.186 40.800 -0.053 0.000 0.955 16 D HN 0.335 nan 8.370 nan 0.000 0.465 17 G N -0.418 108.253 108.800 -0.216 0.000 2.418 17 G HA2 -0.280 3.722 3.960 0.070 0.000 0.217 17 G HA3 -0.280 3.722 3.960 0.070 0.000 0.217 17 G C 1.424 175.749 174.900 -0.958 0.000 1.158 17 G CA 0.714 45.446 45.100 -0.614 0.000 0.771 17 G HN 0.400 nan 8.290 nan 0.000 0.545 18 F N 1.313 120.925 119.950 -0.564 0.000 2.146 18 F HA 0.084 4.650 4.527 0.065 0.000 0.298 18 F C 2.322 177.937 175.800 -0.309 0.000 1.096 18 F CA 1.034 58.868 58.000 -0.276 0.000 1.275 18 F CB -0.242 38.853 39.000 0.158 0.000 1.008 18 F HN 0.047 nan 8.300 nan 0.000 0.480 19 L N 0.188 121.050 121.223 -0.601 0.000 2.141 19 L HA -0.192 4.190 4.340 0.070 0.000 0.209 19 L C 2.389 178.934 176.870 -0.542 0.000 1.094 19 L CA 1.369 55.807 54.840 -0.671 0.000 0.763 19 L CB -0.676 41.064 42.059 -0.532 0.000 0.908 19 L HN 0.097 nan 8.230 nan 0.000 0.437 20 K N -0.010 120.097 120.400 -0.488 0.000 2.057 20 K HA -0.141 4.221 4.320 0.070 0.000 0.206 20 K C 2.290 178.647 176.600 -0.405 0.000 1.050 20 K CA 1.635 57.684 56.287 -0.396 0.000 0.935 20 K CB -0.231 32.051 32.500 -0.364 0.000 0.715 20 K HN 0.309 nan 8.250 nan 0.000 0.439 21 S N 0.499 115.888 115.700 -0.517 0.000 2.507 21 S HA -0.042 4.470 4.470 0.070 0.000 0.235 21 S C 1.839 176.232 174.600 -0.345 0.000 0.988 21 S CA 0.855 58.819 58.200 -0.393 0.000 0.944 21 S CB -0.041 62.954 63.200 -0.342 0.000 0.762 21 S HN 0.267 nan 8.310 nan 0.000 0.526 22 A N 0.429 122.971 122.820 -0.463 0.000 2.275 22 A HA 0.595 4.957 4.320 0.070 0.000 0.212 22 A C 1.675 179.111 177.584 -0.247 0.000 1.201 22 A CA 0.389 52.195 52.037 -0.384 0.000 0.843 22 A CB -1.033 17.650 19.000 -0.528 0.000 0.873 22 A HN 1.509 nan 8.150 nan 0.000 0.492 23 G N -0.380 108.281 108.800 -0.232 0.000 2.198 23 G HA2 -0.224 3.778 3.960 0.070 0.000 0.260 23 G HA3 -0.224 3.778 3.960 0.070 0.000 0.260 23 G C 0.096 174.908 174.900 -0.147 0.000 1.025 23 G CA 0.468 45.469 45.100 -0.166 0.000 0.769 23 G HN 0.448 nan 8.290 nan 0.000 0.507 24 L N 0.799 121.916 121.223 -0.176 0.000 2.453 24 L HA 0.478 4.860 4.340 0.070 0.000 0.261 24 L C 1.607 178.408 176.870 -0.116 0.000 1.179 24 L CA -0.021 54.737 54.840 -0.137 0.000 0.813 24 L CB 0.940 42.907 42.059 -0.153 0.000 1.110 24 L HN 0.481 nan 8.230 nan 0.000 0.466 25 S N -0.462 115.187 115.700 -0.086 0.000 2.579 25 S HA 0.013 4.526 4.470 0.070 0.000 0.275 25 S C 0.613 175.168 174.600 -0.074 0.000 1.345 25 S CA -0.682 57.475 58.200 -0.071 0.000 1.031 25 S CB 0.976 64.146 63.200 -0.051 0.000 0.892 25 S HN 0.578 nan 8.310 nan 0.000 0.529 26 D N 1.259 121.619 120.400 -0.067 0.000 2.149 26 D HA -0.110 4.572 4.640 0.070 0.000 0.198 26 D C 1.195 177.465 176.300 -0.050 0.000 0.990 26 D CA 1.444 55.406 54.000 -0.063 0.000 0.839 26 D CB -0.377 40.391 40.800 -0.053 0.000 0.948 26 D HN 0.649 nan 8.370 nan 0.000 0.460 27 D N 0.277 120.654 120.400 -0.039 0.000 2.178 27 D HA -0.064 4.618 4.640 0.070 0.000 0.202 27 D C 1.929 178.213 176.300 -0.026 0.000 0.974 27 D CA 0.698 54.682 54.000 -0.027 0.000 0.841 27 D CB -0.016 40.772 40.800 -0.020 0.000 0.953 27 D HN 0.202 nan 8.370 nan 0.000 0.478 28 K N 0.038 120.416 120.400 -0.036 0.000 2.103 28 K HA 0.038 4.401 4.320 0.070 0.000 0.204 28 K C 2.187 178.758 176.600 -0.048 0.000 1.052 28 K CA 0.394 56.661 56.287 -0.033 0.000 0.945 28 K CB 0.113 32.589 32.500 -0.041 0.000 0.722 28 K HN 0.123 nan 8.250 nan 0.000 0.443 29 I N 1.058 121.582 120.570 -0.077 0.000 2.179 29 I HA -0.324 3.888 4.170 0.070 0.000 0.242 29 I C 2.760 178.838 176.117 -0.063 0.000 1.088 29 I CA 1.310 62.545 61.300 -0.108 0.000 1.357 29 I CB -0.210 37.708 38.000 -0.136 0.000 1.051 29 I HN 0.312 nan 8.210 nan 0.000 0.409 30 Q N 1.016 120.792 119.800 -0.039 0.000 2.084 30 Q HA -0.232 4.151 4.340 0.070 0.000 0.202 30 Q C 2.296 178.302 176.000 0.010 0.000 0.978 30 Q CA 1.957 57.752 55.803 -0.013 0.000 0.844 30 Q CB -0.066 28.665 28.738 -0.012 0.000 0.898 30 Q HN 0.541 nan 8.270 nan 0.000 0.426 31 A N 0.740 123.566 122.820 0.011 0.000 1.873 31 A HA -0.142 4.220 4.320 0.070 0.000 0.215 31 A C 2.057 179.677 177.584 0.059 0.000 1.186 31 A CA 1.159 53.214 52.037 0.030 0.000 0.616 31 A CB -0.693 18.322 19.000 0.025 0.000 0.823 31 A HN 0.441 nan 8.150 nan 0.000 0.442 32 L N 0.009 121.269 121.223 0.062 0.000 2.046 32 L HA -0.156 4.227 4.340 0.070 0.000 0.208 32 L C 2.652 179.662 176.870 0.234 0.000 1.077 32 L CA 1.495 56.421 54.840 0.143 0.000 0.747 32 L CB -0.573 41.556 42.059 0.118 0.000 0.896 32 L HN 0.462 nan 8.230 nan 0.000 0.432 33 V N -4.362 115.643 119.914 0.151 0.000 2.809 33 V HA -0.100 4.062 4.120 0.070 0.000 0.256 33 V C 1.993 178.172 176.094 0.141 0.000 1.080 33 V CA 1.856 64.278 62.300 0.204 0.000 1.102 33 V CB -0.068 31.832 31.823 0.128 0.000 0.705 33 V HN 0.351 nan 8.190 nan 0.000 0.475 34 S N -0.233 115.524 115.700 0.095 0.000 2.524 34 S HA 0.115 4.628 4.470 0.070 0.000 0.216 34 S C 0.697 175.333 174.600 0.059 0.000 0.987 34 S CA 0.162 58.400 58.200 0.064 0.000 0.909 34 S CB -0.369 62.857 63.200 0.043 0.000 0.781 34 S HN 0.764 nan 8.310 nan 0.000 0.521 35 D N 2.270 122.717 120.400 0.079 0.000 2.390 35 D HA 0.063 4.745 4.640 0.070 0.000 0.236 35 D C 0.070 176.389 176.300 0.030 0.000 1.189 35 D CA 0.576 54.613 54.000 0.062 0.000 0.887 35 D CB 0.482 41.337 40.800 0.092 0.000 1.198 35 D HN -0.181 nan 8.370 nan 0.000 0.444 36 K N 3.172 123.587 120.400 0.024 0.000 2.954 36 K HA 0.282 4.645 4.320 0.070 0.000 0.171 36 K C -2.342 174.275 176.600 0.029 0.000 1.079 36 K CA -1.454 54.834 56.287 0.002 0.000 0.908 36 K CB 1.169 33.673 32.500 0.008 0.000 1.142 36 K HN 0.421 nan 8.250 nan 0.000 0.613 37 P HA 0.148 nan 4.420 nan 0.000 0.274 37 P C -0.093 177.321 177.300 0.189 0.000 1.246 37 P CA -0.004 63.164 63.100 0.113 0.000 0.795 37 P CB 0.856 32.644 31.700 0.148 0.000 1.006 38 T N -1.916 112.757 114.554 0.199 0.000 2.906 38 T HA 0.664 5.056 4.350 0.070 0.000 0.295 38 T C -0.967 173.850 174.700 0.196 0.000 1.061 38 T CA -0.739 61.499 62.100 0.229 0.000 1.000 38 T CB 1.776 70.740 68.868 0.160 0.000 1.103 38 T HN 0.650 nan 8.240 nan 0.000 0.486 39 Q N 0.829 120.746 119.800 0.195 0.000 2.340 39 Q HA 0.627 5.009 4.340 0.070 0.000 0.276 39 Q C -1.671 174.451 176.000 0.203 0.000 1.048 39 Q CA -1.133 54.753 55.803 0.138 0.000 0.832 39 Q CB 2.433 31.192 28.738 0.036 0.000 1.373 39 Q HN 0.780 nan 8.270 nan 0.000 0.409 40 K N 2.842 123.344 120.400 0.170 0.000 2.482 40 K HA 0.562 4.924 4.320 0.070 0.000 0.251 40 K C -1.700 174.988 176.600 0.147 0.000 0.936 40 K CA -0.646 55.751 56.287 0.184 0.000 0.791 40 K CB 2.309 34.881 32.500 0.119 0.000 1.213 40 K HN 0.855 nan 8.250 nan 0.000 0.428 41 M N 3.169 122.867 119.600 0.165 0.000 2.436 41 M HA 0.368 4.890 4.480 0.070 0.000 0.331 41 M C -1.297 175.044 176.300 0.068 0.000 1.135 41 M CA -0.234 55.141 55.300 0.125 0.000 0.987 41 M CB 1.611 34.315 32.600 0.173 0.000 1.687 41 M HN 0.589 nan 8.290 nan 0.000 0.445 42 E N 2.177 122.395 120.200 0.030 0.000 2.317 42 E HA 0.668 5.060 4.350 0.070 0.000 0.270 42 E C -1.516 175.069 176.600 -0.025 0.000 0.885 42 E CA -0.952 55.436 56.400 -0.020 0.000 0.760 42 E CB 2.277 31.948 29.700 -0.048 0.000 1.227 42 E HN 0.736 nan 8.360 nan 0.000 0.434 43 A N 2.001 124.771 122.820 -0.084 0.000 2.305 43 A HA 0.434 4.796 4.320 0.070 0.000 0.322 43 A C -0.036 177.392 177.584 -0.260 0.000 1.187 43 A CA -0.555 51.346 52.037 -0.227 0.000 0.825 43 A CB 0.427 19.311 19.000 -0.194 0.000 1.164 43 A HN 0.697 nan 8.150 nan 0.000 0.498 44 N N 1.309 119.794 118.700 -0.360 0.000 2.517 44 N HA 0.313 5.095 4.740 0.070 0.000 0.285 44 N C 0.862 176.213 175.510 -0.266 0.000 1.528 44 N CA 0.643 53.534 53.050 -0.264 0.000 0.892 44 N CB 0.854 39.190 38.487 -0.252 0.000 1.356 44 N HN 1.149 nan 8.380 nan 0.000 0.495 45 G N 1.874 110.502 108.800 -0.287 0.000 3.487 45 G HA2 -0.365 3.638 3.960 0.070 0.000 0.295 45 G HA3 -0.365 3.638 3.960 0.070 0.000 0.295 45 G C 0.574 175.308 174.900 -0.277 0.000 1.454 45 G CA 0.624 45.585 45.100 -0.232 0.000 1.039 45 G HN 0.366 nan 8.290 nan 0.000 0.624 46 D N 1.397 121.662 120.400 -0.225 0.000 2.224 46 D HA 0.283 4.965 4.640 0.070 0.000 0.205 46 D C 1.749 177.893 176.300 -0.260 0.000 0.965 46 D CA 1.809 55.693 54.000 -0.193 0.000 0.852 46 D CB 0.145 40.868 40.800 -0.128 0.000 0.947 46 D HN 0.829 nan 8.370 nan 0.000 0.494 47 S N -1.676 113.808 115.700 -0.361 0.000 2.704 47 S HA 0.641 5.153 4.470 0.070 0.000 0.296 47 S C -1.064 173.135 174.600 -0.669 0.000 1.138 47 S CA -0.913 57.036 58.200 -0.417 0.000 0.875 47 S CB 1.436 64.464 63.200 -0.287 0.000 1.151 47 S HN -0.024 nan 8.310 nan 0.000 0.500 48 Y N -0.198 119.733 120.300 -0.614 0.000 2.598 48 Y HA 0.736 5.328 4.550 0.071 0.000 0.340 48 Y C 0.312 175.702 175.900 -0.850 0.000 1.038 48 Y CA -0.683 56.994 58.100 -0.705 0.000 1.100 48 Y CB 2.537 40.460 38.460 -0.895 0.000 1.281 48 Y HN 0.760 nan 8.280 nan 0.000 0.488 49 S N 1.206 116.692 115.700 -0.357 0.000 2.538 49 S HA 0.351 4.863 4.470 0.070 0.000 0.288 49 S C -1.349 173.203 174.600 -0.080 0.000 1.108 49 S CA -1.066 56.992 58.200 -0.237 0.000 0.971 49 S CB 1.233 64.358 63.200 -0.126 0.000 1.041 49 S HN 0.662 nan 8.310 nan 0.000 0.483 50 N N 1.483 120.201 118.700 0.031 0.000 2.399 50 N HA 0.375 5.157 4.740 0.070 0.000 0.280 50 N C -1.497 174.071 175.510 0.096 0.000 1.008 50 N CA -0.249 52.868 53.050 0.112 0.000 0.894 50 N CB 1.082 39.694 38.487 0.207 0.000 1.273 50 N HN 0.392 nan 8.380 nan 0.000 0.486 51 T N 1.829 116.435 114.554 0.086 0.000 2.770 51 T HA 0.383 4.775 4.350 0.070 0.000 0.283 51 T C -0.750 174.005 174.700 0.093 0.000 0.988 51 T CA -0.351 61.796 62.100 0.079 0.000 0.957 51 T CB 1.194 70.099 68.868 0.062 0.000 0.930 51 T HN 0.348 nan 8.240 nan 0.000 0.443 52 S N 2.120 117.876 115.700 0.093 0.000 2.542 52 S HA 0.834 5.346 4.470 0.070 0.000 0.293 52 S C 0.087 174.740 174.600 0.088 0.000 1.089 52 S CA -1.014 57.245 58.200 0.098 0.000 0.961 52 S CB 1.925 65.186 63.200 0.102 0.000 1.062 52 S HN 0.864 nan 8.310 nan 0.000 0.483 53 T N -1.286 113.324 114.554 0.092 0.000 2.907 53 T HA 0.971 5.363 4.350 0.070 0.000 0.290 53 T C 0.338 175.087 174.700 0.082 0.000 1.066 53 T CA -0.104 62.043 62.100 0.079 0.000 1.012 53 T CB 1.480 70.392 68.868 0.073 0.000 1.184 53 T HN 1.480 nan 8.240 nan 0.000 0.522 54 G N -0.174 108.667 108.800 0.069 0.000 2.337 54 G HA2 0.368 4.370 3.960 0.070 0.000 0.197 54 G HA3 0.368 4.370 3.960 0.070 0.000 0.197 54 G C 0.101 175.039 174.900 0.063 0.000 1.238 54 G CA -0.165 44.975 45.100 0.067 0.000 1.119 54 G HN 1.483 nan 8.290 nan 0.000 0.514 55 G N -0.457 108.383 108.800 0.067 0.000 2.340 55 G HA2 0.557 4.559 3.960 0.070 0.000 0.245 55 G HA3 0.557 4.559 3.960 0.070 0.000 0.245 55 G C 1.512 176.452 174.900 0.066 0.000 1.294 55 G CA 1.991 47.130 45.100 0.064 0.000 0.896 55 G HN 2.571 nan 8.290 nan 0.000 0.522 56 G N 0.693 109.527 108.800 0.056 0.000 2.157 56 G HA2 0.257 4.259 3.960 0.070 0.000 0.248 56 G HA3 0.257 4.259 3.960 0.070 0.000 0.248 56 G C 1.303 176.237 174.900 0.057 0.000 0.979 56 G CA 0.630 45.764 45.100 0.057 0.000 0.650 56 G HN 2.830 nan 8.290 nan 0.000 0.529 57 G N -0.742 108.090 108.800 0.054 0.000 2.796 57 G HA2 0.367 4.369 3.960 0.070 0.000 0.226 57 G HA3 0.367 4.369 3.960 0.070 0.000 0.226 57 G C 0.356 175.291 174.900 0.058 0.000 1.381 57 G CA 0.919 46.050 45.100 0.052 0.000 0.867 57 G HN 2.185 nan 8.290 nan 0.000 0.552 58 A N 0.532 123.384 122.820 0.053 0.000 2.328 58 A HA 0.749 5.111 4.320 0.070 0.000 0.284 58 A C 0.491 178.109 177.584 0.057 0.000 1.160 58 A CA 0.930 53.000 52.037 0.056 0.000 0.818 58 A CB 0.494 19.523 19.000 0.048 0.000 1.087 58 A HN 1.550 nan 8.150 nan 0.000 0.504 59 K N 0.763 121.202 120.400 0.065 0.000 2.551 59 K HA 0.638 5.001 4.320 0.070 0.000 0.269 59 K C -1.599 175.043 176.600 0.071 0.000 0.949 59 K CA -0.635 55.693 56.287 0.068 0.000 0.849 59 K CB 1.617 34.166 32.500 0.081 0.000 1.411 59 K HN 0.305 nan 8.250 nan 0.000 0.432 60 T N 1.556 116.147 114.554 0.062 0.000 2.864 60 T HA 0.380 4.772 4.350 0.070 0.000 0.299 60 T C -0.868 173.864 174.700 0.054 0.000 1.011 60 T CA -0.577 61.555 62.100 0.052 0.000 0.975 60 T CB 1.138 70.023 68.868 0.027 0.000 0.962 60 T HN 0.381 nan 8.240 nan 0.000 0.448 61 V N 2.788 122.750 119.914 0.081 0.000 2.628 61 V HA 0.639 4.801 4.120 0.070 0.000 0.306 61 V C 0.077 176.190 176.094 0.032 0.000 1.045 61 V CA -0.752 61.603 62.300 0.091 0.000 0.905 61 V CB 2.215 34.158 31.823 0.199 0.000 0.997 61 V HN 0.886 nan 8.190 nan 0.000 0.436 62 S N 3.739 119.400 115.700 -0.065 0.000 2.593 62 S HA 0.943 5.455 4.470 0.070 0.000 0.297 62 S C -0.782 173.667 174.600 -0.252 0.000 1.112 62 S CA -0.460 57.605 58.200 -0.225 0.000 1.043 62 S CB 1.417 64.488 63.200 -0.215 0.000 1.054 62 S HN 0.671 nan 8.310 nan 0.000 0.516 63 F N -1.111 118.679 119.950 -0.266 0.000 2.741 63 F HA 0.674 5.244 4.527 0.072 0.000 0.313 63 F C -1.404 174.343 175.800 -0.087 0.000 1.153 63 F CA -1.345 56.455 58.000 -0.333 0.000 0.931 63 F CB 1.057 39.829 39.000 -0.380 0.000 1.335 63 F HN 0.253 nan 8.300 nan 0.000 0.460 64 K N 0.831 121.361 120.400 0.217 0.000 2.270 64 K HA 0.521 4.883 4.320 0.070 0.000 0.255 64 K C -0.673 176.164 176.600 0.396 0.000 0.936 64 K CA -1.101 55.324 56.287 0.230 0.000 0.809 64 K CB 2.093 34.663 32.500 0.117 0.000 1.131 64 K HN 0.729 nan 8.250 nan 0.000 0.427 65 S N 0.885 116.826 115.700 0.402 0.000 2.537 65 S HA 0.245 4.757 4.470 0.070 0.000 0.286 65 S C 1.161 175.903 174.600 0.237 0.000 1.299 65 S CA 1.322 59.724 58.200 0.336 0.000 1.067 65 S CB -0.237 63.140 63.200 0.296 0.000 0.864 65 S HN 0.882 nan 8.310 nan 0.000 0.494 66 G N 2.824 111.752 108.800 0.213 0.000 2.176 66 G HA2 -0.206 3.796 3.960 0.070 0.000 0.253 66 G HA3 -0.206 3.796 3.960 0.070 0.000 0.253 66 G C -0.047 174.953 174.900 0.166 0.000 0.979 66 G CA 0.101 45.297 45.100 0.159 0.000 0.641 66 G HN 1.043 nan 8.290 nan 0.000 0.530 67 V N 1.531 121.579 119.914 0.223 0.000 2.384 67 V HA 0.449 4.611 4.120 0.070 0.000 0.287 67 V C 0.410 176.701 176.094 0.329 0.000 1.020 67 V CA -0.938 61.498 62.300 0.227 0.000 0.850 67 V CB 1.692 33.635 31.823 0.200 0.000 0.987 67 V HN 0.359 nan 8.190 nan 0.000 0.436 68 E N 4.305 124.653 120.200 0.246 0.000 2.366 68 E HA 0.548 4.940 4.350 0.070 0.000 0.266 68 E C -1.088 175.723 176.600 0.353 0.000 1.051 68 E CA -0.084 56.456 56.400 0.232 0.000 0.884 68 E CB 1.388 31.156 29.700 0.113 0.000 1.006 68 E HN 0.583 nan 8.360 nan 0.000 0.417 69 F N -1.289 118.721 119.950 0.100 0.000 2.654 69 F HA 0.361 4.932 4.527 0.072 0.000 0.308 69 F C -0.838 175.020 175.800 0.095 0.000 1.108 69 F CA -1.507 56.553 58.000 0.099 0.000 0.957 69 F CB 0.751 39.824 39.000 0.123 0.000 1.309 69 F HN 0.079 nan 8.300 nan 0.000 0.446 70 D N 2.127 122.647 120.400 0.200 0.000 2.389 70 D HA 0.312 4.994 4.640 0.070 0.000 0.247 70 D C -0.839 175.542 176.300 0.136 0.000 1.128 70 D CA 0.929 54.986 54.000 0.096 0.000 0.884 70 D CB 1.370 42.238 40.800 0.113 0.000 1.194 70 D HN 0.666 nan 8.370 nan 0.000 0.441 71 D N -0.018 120.400 120.400 0.030 0.000 2.626 71 D HA 0.463 5.145 4.640 0.070 0.000 0.278 71 D C -1.621 174.723 176.300 0.073 0.000 1.211 71 D CA -0.626 53.425 54.000 0.085 0.000 0.903 71 D CB 1.860 42.611 40.800 -0.082 0.000 1.408 71 D HN -0.012 nan 8.370 nan 0.000 0.454 72 V N 2.137 122.116 119.914 0.107 0.000 2.525 72 V HA 0.555 4.717 4.120 0.070 0.000 0.299 72 V C -0.033 176.122 176.094 0.101 0.000 1.034 72 V CA -0.616 61.736 62.300 0.087 0.000 0.863 72 V CB 1.099 32.971 31.823 0.083 0.000 0.999 72 V HN 0.553 nan 8.190 nan 0.000 0.423 73 I N 1.511 122.131 120.570 0.083 0.000 3.239 73 I HA 1.054 5.266 4.170 0.070 0.000 0.314 73 I C 0.811 176.971 176.117 0.072 0.000 1.126 73 I CA -0.144 61.208 61.300 0.086 0.000 0.973 73 I CB 2.047 40.095 38.000 0.079 0.000 1.252 73 I HN 0.900 nan 8.210 nan 0.000 0.463 74 G N 1.828 110.672 108.800 0.074 0.000 2.583 74 G HA2 -0.188 3.814 3.960 0.070 0.000 0.292 74 G HA3 -0.188 3.814 3.960 0.070 0.000 0.292 74 G C 0.327 175.270 174.900 0.071 0.000 1.203 74 G CA 0.494 45.644 45.100 0.084 0.000 0.987 74 G HN 1.801 nan 8.290 nan 0.000 0.554 75 A N 0.359 123.213 122.820 0.056 0.000 3.290 75 A HA 0.707 5.070 4.320 0.070 0.000 0.297 75 A C 1.635 179.239 177.584 0.033 0.000 1.285 75 A CA 1.335 53.398 52.037 0.043 0.000 1.060 75 A CB -0.866 18.153 19.000 0.032 0.000 1.114 75 A HN 2.852 nan 8.150 nan 0.000 0.601 76 G N 0.225 109.049 108.800 0.041 0.000 2.132 76 G HA2 -0.171 3.831 3.960 0.070 0.000 0.228 76 G HA3 -0.171 3.831 3.960 0.070 0.000 0.228 76 G C -0.447 174.471 174.900 0.030 0.000 1.000 76 G CA -0.017 45.104 45.100 0.036 0.000 0.693 76 G HN 0.599 nan 8.290 nan 0.000 0.515 77 D N 1.140 121.559 120.400 0.032 0.000 2.312 77 D HA 0.385 5.067 4.640 0.070 0.000 0.252 77 D C 0.347 176.664 176.300 0.027 0.000 1.150 77 D CA 0.278 54.291 54.000 0.023 0.000 0.870 77 D CB 1.362 42.176 40.800 0.023 0.000 1.153 77 D HN 0.135 nan 8.370 nan 0.000 0.457 78 S N 1.183 116.894 115.700 0.018 0.000 2.474 78 S HA 0.395 4.908 4.470 0.070 0.000 0.276 78 S C 0.471 175.074 174.600 0.006 0.000 1.227 78 S CA -0.715 57.496 58.200 0.018 0.000 1.050 78 S CB 0.979 64.188 63.200 0.015 0.000 0.939 78 S HN 0.408 nan 8.310 nan 0.000 0.490 79 V N 0.889 120.802 119.914 -0.001 0.000 3.181 79 V HA 0.786 4.948 4.120 0.070 0.000 0.307 79 V C -1.271 174.789 176.094 -0.057 0.000 1.310 79 V CA -1.367 60.918 62.300 -0.025 0.000 1.067 79 V CB 2.010 33.817 31.823 -0.026 0.000 1.081 79 V HN 0.511 nan 8.190 nan 0.000 0.453 80 K N 0.928 121.280 120.400 -0.080 0.000 2.265 80 K HA 0.754 5.116 4.320 0.070 0.000 0.267 80 K C -0.559 175.927 176.600 -0.190 0.000 0.994 80 K CA 0.084 56.302 56.287 -0.115 0.000 0.860 80 K CB 1.449 33.910 32.500 -0.064 0.000 1.099 80 K HN 0.978 nan 8.250 nan 0.000 0.448 81 S N 3.646 119.105 115.700 -0.403 0.000 2.621 81 S HA 0.621 5.134 4.470 0.070 0.000 0.302 81 S C -1.112 173.281 174.600 -0.345 0.000 1.093 81 S CA -0.847 57.124 58.200 -0.383 0.000 1.017 81 S CB 1.048 63.926 63.200 -0.537 0.000 1.077 81 S HN 0.676 nan 8.310 nan 0.000 0.517 82 M N 3.107 122.625 119.600 -0.136 0.000 2.206 82 M HA 0.388 4.910 4.480 0.070 0.000 0.272 82 M C -2.429 173.856 176.300 -0.025 0.000 1.012 82 M CA -0.309 55.005 55.300 0.024 0.000 0.986 82 M CB 1.181 33.806 32.600 0.043 0.000 1.740 82 M HN 0.731 nan 8.290 nan 0.000 0.472 83 Y N 1.628 121.891 120.300 -0.062 0.000 2.409 83 Y HA 0.581 5.174 4.550 0.072 0.000 0.339 83 Y C 0.410 176.298 175.900 -0.020 0.000 1.033 83 Y CA -0.356 57.640 58.100 -0.173 0.000 1.094 83 Y CB 2.179 40.289 38.460 -0.582 0.000 1.210 83 Y HN 0.471 nan 8.280 nan 0.000 0.456 84 T N 3.060 117.701 114.554 0.145 0.000 2.786 84 T HA 0.475 4.868 4.350 0.070 0.000 0.283 84 T C -0.983 173.770 174.700 0.088 0.000 0.992 84 T CA -0.602 61.566 62.100 0.114 0.000 0.954 84 T CB 0.652 69.561 68.868 0.069 0.000 0.934 84 T HN 0.285 nan 8.240 nan 0.000 0.440 85 V N 3.961 123.914 119.914 0.065 0.000 2.347 85 V HA 0.488 4.650 4.120 0.070 0.000 0.280 85 V C -0.328 175.793 176.094 0.045 0.000 1.021 85 V CA -0.597 61.690 62.300 -0.021 0.000 0.847 85 V CB 1.424 33.079 31.823 -0.280 0.000 0.990 85 V HN 0.823 nan 8.190 nan 0.000 0.444 86 D N 3.896 124.325 120.400 0.049 0.000 2.364 86 D HA 0.506 5.189 4.640 0.070 0.000 0.251 86 D C 0.601 176.945 176.300 0.073 0.000 1.282 86 D CA 0.847 54.886 54.000 0.064 0.000 0.927 86 D CB 1.115 41.945 40.800 0.050 0.000 1.267 86 D HN 0.749 nan 8.370 nan 0.000 0.531 87 G N 4.232 113.093 108.800 0.102 0.000 2.565 87 G HA2 -0.366 3.636 3.960 0.070 0.000 0.295 87 G HA3 -0.366 3.636 3.960 0.070 0.000 0.295 87 G C 0.865 175.873 174.900 0.181 0.000 1.165 87 G CA 0.420 45.597 45.100 0.129 0.000 0.977 87 G HN 0.611 nan 8.290 nan 0.000 0.546 88 N N 0.683 119.467 118.700 0.140 0.000 2.336 88 N HA 0.174 4.956 4.740 0.070 0.000 0.189 88 N C 0.317 175.835 175.510 0.014 0.000 1.113 88 N CA 0.994 54.105 53.050 0.101 0.000 0.858 88 N CB 0.817 39.382 38.487 0.129 0.000 0.970 88 N HN 0.556 nan 8.380 nan 0.000 0.471 89 V N 1.655 121.580 119.914 0.019 0.000 2.384 89 V HA 0.326 4.488 4.120 0.070 0.000 0.287 89 V C -0.256 175.839 176.094 0.003 0.000 1.020 89 V CA -0.810 61.487 62.300 -0.005 0.000 0.850 89 V CB 1.873 33.694 31.823 -0.004 0.000 0.987 89 V HN -0.107 nan 8.190 nan 0.000 0.436 90 V N 4.163 124.079 119.914 0.004 0.000 2.384 90 V HA 0.489 4.651 4.120 0.070 0.000 0.287 90 V C 0.185 176.302 176.094 0.038 0.000 1.020 90 V CA -0.226 62.100 62.300 0.042 0.000 0.850 90 V CB 2.094 33.976 31.823 0.098 0.000 0.987 90 V HN 0.927 nan 8.190 nan 0.000 0.436 91 T N 4.195 118.774 114.554 0.042 0.000 2.779 91 T HA 0.405 4.797 4.350 0.070 0.000 0.280 91 T C -0.640 174.063 174.700 0.005 0.000 0.987 91 T CA -0.280 61.830 62.100 0.016 0.000 0.966 91 T CB 0.507 69.371 68.868 -0.006 0.000 0.933 91 T HN 0.770 nan 8.240 nan 0.000 0.442 92 H N 2.580 121.547 119.070 -0.173 0.000 2.551 92 H HA 0.597 5.196 4.556 0.072 0.000 0.321 92 H C -1.011 174.175 175.328 -0.237 0.000 1.028 92 H CA -0.808 54.998 56.048 -0.404 0.000 1.215 92 H CB 0.681 30.177 29.762 -0.442 0.000 1.414 92 H HN 0.313 nan 8.280 nan 0.000 0.480 93 V N 6.732 126.616 119.914 -0.051 0.000 2.427 93 V HA 0.249 4.411 4.120 0.070 0.000 0.286 93 V C -0.091 175.902 176.094 -0.168 0.000 1.034 93 V CA -0.649 61.560 62.300 -0.151 0.000 0.893 93 V CB 1.263 33.024 31.823 -0.102 0.000 0.982 93 V HN 0.589 nan 8.190 nan 0.000 0.452 94 V N 1.896 121.664 119.914 -0.243 0.000 2.656 94 V HA 0.880 5.043 4.120 0.070 0.000 0.307 94 V C -0.755 175.267 176.094 -0.121 0.000 1.051 94 V CA -1.059 61.136 62.300 -0.176 0.000 0.893 94 V CB 1.923 33.654 31.823 -0.154 0.000 0.999 94 V HN 0.754 nan 8.190 nan 0.000 0.426 95 K N 3.190 123.539 120.400 -0.086 0.000 2.358 95 K HA 0.899 5.261 4.320 0.070 0.000 0.260 95 K C -0.143 176.430 176.600 -0.045 0.000 0.956 95 K CA 0.268 56.519 56.287 -0.061 0.000 0.834 95 K CB 1.253 33.722 32.500 -0.051 0.000 1.102 95 K HN 1.260 nan 8.250 nan 0.000 0.431 96 G N 1.663 110.441 108.800 -0.036 0.000 3.015 96 G HA2 0.228 4.230 3.960 0.070 0.000 0.281 96 G HA3 0.228 4.230 3.960 0.070 0.000 0.281 96 G C -0.277 174.606 174.900 -0.029 0.000 1.386 96 G CA -0.618 44.466 45.100 -0.028 0.000 0.959 96 G HN 0.549 nan 8.290 nan 0.000 0.522 97 D N -0.047 120.337 120.400 -0.027 0.000 2.144 97 D HA -0.112 4.570 4.640 0.070 0.000 0.199 97 D C 2.565 178.843 176.300 -0.036 0.000 0.984 97 D CA 1.466 55.449 54.000 -0.028 0.000 0.834 97 D CB -0.050 40.733 40.800 -0.028 0.000 0.955 97 D HN 0.363 nan 8.370 nan 0.000 0.465 98 A N 0.177 122.969 122.820 -0.046 0.000 2.066 98 A HA 0.340 4.702 4.320 0.070 0.000 0.218 98 A C 1.344 178.898 177.584 -0.051 0.000 1.157 98 A CA 1.699 53.700 52.037 -0.059 0.000 0.670 98 A CB 0.022 18.970 19.000 -0.087 0.000 0.804 98 A HN 0.388 nan 8.150 nan 0.000 0.453 99 G N -2.839 105.935 108.800 -0.043 0.000 2.334 99 G HA2 0.338 4.340 3.960 0.070 0.000 0.249 99 G HA3 0.338 4.340 3.960 0.070 0.000 0.249 99 G C -1.326 173.550 174.900 -0.041 0.000 1.327 99 G CA -0.101 44.977 45.100 -0.037 0.000 0.979 99 G HN 0.612 nan 8.290 nan 0.000 0.471 100 V N 0.608 120.496 119.914 -0.042 0.000 2.680 100 V HA 0.864 5.026 4.120 0.070 0.000 0.309 100 V C 0.450 176.492 176.094 -0.087 0.000 1.052 100 V CA 0.165 62.424 62.300 -0.069 0.000 0.908 100 V CB 1.184 32.966 31.823 -0.068 0.000 1.001 100 V HN 1.950 nan 8.190 nan 0.000 0.431 101 A N 2.764 125.479 122.820 -0.175 0.000 2.454 101 A HA 0.915 5.277 4.320 0.070 0.000 0.302 101 A C -0.487 176.750 177.584 -0.579 0.000 1.079 101 A CA -0.589 51.266 52.037 -0.303 0.000 0.731 101 A CB 2.123 20.961 19.000 -0.270 0.000 1.299 101 A HN 0.668 nan 8.150 nan 0.000 0.413 102 T N 1.365 115.522 114.554 -0.662 0.000 2.812 102 T HA 0.611 5.003 4.350 0.070 0.000 0.282 102 T C -1.440 172.825 174.700 -0.726 0.000 0.990 102 T CA 0.128 61.879 62.100 -0.582 0.000 0.960 102 T CB 0.240 68.933 68.868 -0.292 0.000 0.948 102 T HN 0.332 nan 8.240 nan 0.000 0.438 103 F N 2.570 122.396 119.950 -0.206 0.000 2.382 103 F HA 0.452 5.020 4.527 0.069 0.000 0.361 103 F C 0.517 176.223 175.800 -0.157 0.000 1.109 103 F CA -1.082 56.793 58.000 -0.209 0.000 1.031 103 F CB 1.224 40.096 39.000 -0.214 0.000 1.234 103 F HN 0.231 nan 8.300 nan 0.000 0.445 104 K N 4.735 125.116 120.400 -0.031 0.000 2.267 104 K HA 0.324 4.687 4.320 0.070 0.000 0.282 104 K C -0.688 175.843 176.600 -0.115 0.000 1.078 104 K CA -0.480 55.766 56.287 -0.068 0.000 0.903 104 K CB 0.476 32.924 32.500 -0.086 0.000 1.111 104 K HN 0.572 nan 8.250 nan 0.000 0.475 105 K N 4.066 124.383 120.400 -0.138 0.000 2.281 105 K HA 0.189 4.551 4.320 0.070 0.000 0.272 105 K C -0.863 175.526 176.600 -0.351 0.000 1.048 105 K CA -0.395 55.710 56.287 -0.304 0.000 0.898 105 K CB 1.545 33.858 32.500 -0.310 0.000 1.128 105 K HN 0.504 nan 8.250 nan 0.000 0.460 106 E N 2.821 122.786 120.200 -0.392 0.000 2.129 106 E HA 0.193 4.586 4.350 0.070 0.000 0.268 106 E C -1.143 175.227 176.600 -0.383 0.000 0.900 106 E CA -0.670 55.563 56.400 -0.279 0.000 0.755 106 E CB 1.014 30.625 29.700 -0.148 0.000 1.117 106 E HN 0.361 nan 8.360 nan 0.000 0.410 107 Y N 2.039 122.175 120.300 -0.274 0.000 2.342 107 Y HA 0.319 4.912 4.550 0.072 0.000 0.334 107 Y C 0.346 176.216 175.900 -0.050 0.000 1.067 107 Y CA -0.742 57.214 58.100 -0.240 0.000 1.128 107 Y CB 1.256 39.454 38.460 -0.436 0.000 1.200 107 Y HN 0.432 nan 8.280 nan 0.000 0.464 108 N N 1.976 120.783 118.700 0.178 0.000 2.621 108 N HA 0.423 5.206 4.740 0.070 0.000 0.271 108 N C -0.020 175.610 175.510 0.200 0.000 1.181 108 N CA 0.566 53.713 53.050 0.162 0.000 0.805 108 N CB 0.621 39.167 38.487 0.098 0.000 1.351 108 N HN 0.907 nan 8.380 nan 0.000 0.539 109 G N 2.848 111.783 108.800 0.226 0.000 2.550 109 G HA2 -0.337 3.665 3.960 0.070 0.000 0.277 109 G HA3 -0.337 3.665 3.960 0.070 0.000 0.277 109 G C 0.203 175.285 174.900 0.304 0.000 1.190 109 G CA 0.448 45.675 45.100 0.211 0.000 0.971 109 G HN 0.533 nan 8.290 nan 0.000 0.559 110 D N 2.302 122.838 120.400 0.226 0.000 2.363 110 D HA 0.196 4.878 4.640 0.070 0.000 0.226 110 D C 0.344 176.869 176.300 0.374 0.000 1.020 110 D CA 0.744 54.880 54.000 0.228 0.000 0.892 110 D CB -0.011 40.844 40.800 0.092 0.000 0.900 110 D HN 0.383 nan 8.370 nan 0.000 0.531 111 D N 0.416 121.027 120.400 0.352 0.000 2.248 111 D HA 0.342 5.024 4.640 0.070 0.000 0.246 111 D C -0.451 175.954 176.300 0.174 0.000 1.027 111 D CA -0.644 53.530 54.000 0.290 0.000 0.853 111 D CB 2.697 43.600 40.800 0.172 0.000 1.243 111 D HN -0.084 nan 8.370 nan 0.000 0.462 112 L N 1.632 122.875 121.223 0.032 0.000 2.381 112 L HA 0.452 4.834 4.340 0.070 0.000 0.274 112 L C -1.650 175.105 176.870 -0.192 0.000 0.988 112 L CA -0.607 53.997 54.840 -0.393 0.000 0.824 112 L CB 1.896 43.403 42.059 -0.920 0.000 1.263 112 L HN 0.103 nan 8.230 nan 0.000 0.410 113 V N 5.601 125.358 119.914 -0.260 0.000 2.448 113 V HA 0.610 4.772 4.120 0.070 0.000 0.295 113 V C -0.504 175.414 176.094 -0.292 0.000 1.025 113 V CA -0.656 61.514 62.300 -0.215 0.000 0.859 113 V CB 1.885 33.636 31.823 -0.120 0.000 0.988 113 V HN 0.557 nan 8.190 nan 0.000 0.431 114 V N 3.737 123.475 119.914 -0.293 0.000 2.409 114 V HA 0.485 4.647 4.120 0.070 0.000 0.291 114 V C 0.160 176.120 176.094 -0.223 0.000 1.020 114 V CA -0.271 61.888 62.300 -0.236 0.000 0.848 114 V CB 2.087 33.804 31.823 -0.177 0.000 0.990 114 V HN 0.939 nan 8.190 nan 0.000 0.430 115 T N 6.655 121.110 114.554 -0.165 0.000 2.771 115 T HA 0.670 5.062 4.350 0.070 0.000 0.281 115 T C -0.309 174.315 174.700 -0.126 0.000 0.982 115 T CA -0.119 61.893 62.100 -0.147 0.000 0.978 115 T CB 0.814 69.606 68.868 -0.127 0.000 0.930 115 T HN 0.383 nan 8.240 nan 0.000 0.447 116 I N 3.576 124.063 120.570 -0.138 0.000 2.433 116 I HA 0.470 4.682 4.170 0.070 0.000 0.292 116 I C 0.426 176.416 176.117 -0.212 0.000 1.001 116 I CA -0.787 60.376 61.300 -0.229 0.000 1.119 116 I CB 2.078 39.908 38.000 -0.283 0.000 1.289 116 I HN 0.645 nan 8.210 nan 0.000 0.438 117 T N 1.265 115.675 114.554 -0.240 0.000 2.907 117 T HA 0.678 5.070 4.350 0.070 0.000 0.292 117 T C -0.525 174.160 174.700 -0.026 0.000 1.043 117 T CA -0.839 61.197 62.100 -0.107 0.000 1.003 117 T CB 2.062 70.857 68.868 -0.121 0.000 1.084 117 T HN 0.516 nan 8.240 nan 0.000 0.483 118 S N -0.068 115.718 115.700 0.143 0.000 2.570 118 S HA 0.518 5.030 4.470 0.070 0.000 0.286 118 S C 1.034 175.698 174.600 0.106 0.000 1.099 118 S CA -0.133 58.190 58.200 0.205 0.000 0.913 118 S CB 1.617 65.086 63.200 0.449 0.000 1.085 118 S HN 1.097 nan 8.310 nan 0.000 0.480 119 S N 2.481 118.213 115.700 0.054 0.000 2.561 119 S HA 0.101 4.613 4.470 0.070 0.000 0.225 119 S C 0.621 175.251 174.600 0.050 0.000 0.977 119 S CA 0.221 58.438 58.200 0.027 0.000 0.926 119 S CB -0.437 62.761 63.200 -0.004 0.000 0.769 119 S HN 0.670 nan 8.310 nan 0.000 0.533 120 N N -0.143 118.609 118.700 0.087 0.000 2.205 120 N HA 0.271 5.053 4.740 0.070 0.000 0.201 120 N C -0.874 174.760 175.510 0.206 0.000 1.128 120 N CA 0.060 53.163 53.050 0.088 0.000 0.867 120 N CB 0.364 38.861 38.487 0.016 0.000 0.996 120 N HN 0.585 nan 8.380 nan 0.000 0.503 121 W N 0.025 121.318 121.300 -0.012 0.000 3.137 121 W HA 0.346 5.004 4.660 -0.003 0.000 0.324 121 W C -0.676 175.848 176.519 0.009 0.000 1.253 121 W CA -0.799 56.546 57.345 -0.001 0.000 1.183 121 W CB 0.883 30.355 29.460 0.019 0.000 1.424 121 W HN -0.251 nan 8.180 nan 0.000 0.566 122 D N 1.185 121.364 120.400 -0.369 0.000 2.349 122 D HA 0.178 4.860 4.640 0.070 0.000 0.214 122 D C 0.975 176.788 176.300 -0.810 0.000 1.063 122 D CA 0.358 54.086 54.000 -0.454 0.000 0.847 122 D CB 0.336 40.964 40.800 -0.288 0.000 0.933 122 D HN 0.391 nan 8.370 nan 0.000 0.513 123 G N 0.108 107.796 108.800 -1.853 0.000 2.621 123 G HA2 0.387 4.389 3.960 0.070 0.000 0.271 123 G HA3 0.387 4.389 3.960 0.070 0.000 0.271 123 G C -0.267 174.030 174.900 -1.004 0.000 1.236 123 G CA -0.203 43.885 45.100 -1.687 0.000 0.958 123 G HN -0.014 nan 8.290 nan 0.000 0.512 124 V N 0.011 119.611 119.914 -0.522 0.000 2.588 124 V HA 0.688 4.850 4.120 0.070 0.000 0.304 124 V C 0.299 176.385 176.094 -0.014 0.000 1.042 124 V CA -0.590 61.588 62.300 -0.202 0.000 0.877 124 V CB 1.285 33.025 31.823 -0.139 0.000 0.996 124 V HN 1.127 nan 8.190 nan 0.000 0.425 125 A N 5.582 128.450 122.820 0.080 0.000 2.337 125 A HA 0.971 5.333 4.320 0.070 0.000 0.331 125 A C -0.463 177.126 177.584 0.008 0.000 1.137 125 A CA -0.779 51.359 52.037 0.169 0.000 0.807 125 A CB 1.480 20.679 19.000 0.331 0.000 1.250 125 A HN 0.671 nan 8.150 nan 0.000 0.468 126 R N 0.715 121.197 120.500 -0.031 0.000 2.686 126 R HA 0.537 4.919 4.340 0.070 0.000 0.283 126 R C -1.217 174.865 176.300 -0.363 0.000 0.978 126 R CA -0.556 55.387 56.100 -0.261 0.000 0.897 126 R CB 2.333 32.442 30.300 -0.319 0.000 1.192 126 R HN 0.875 nan 8.270 nan 0.000 0.457 127 R N 2.404 122.598 120.500 -0.508 0.000 2.502 127 R HA 0.380 4.762 4.340 0.070 0.000 0.300 127 R C -1.154 174.878 176.300 -0.448 0.000 0.984 127 R CA -0.701 55.153 56.100 -0.411 0.000 0.882 127 R CB 1.752 31.868 30.300 -0.305 0.000 1.180 127 R HN 0.466 nan 8.270 nan 0.000 0.444 128 Y N 2.342 122.574 120.300 -0.113 0.000 2.331 128 Y HA 0.397 4.988 4.550 0.068 0.000 0.338 128 Y C -0.449 175.407 175.900 -0.073 0.000 0.992 128 Y CA -0.701 57.383 58.100 -0.026 0.000 1.121 128 Y CB 1.127 39.565 38.460 -0.037 0.000 1.184 128 Y HN 0.426 nan 8.280 nan 0.000 0.469 129 Y N 1.348 121.700 120.300 0.086 0.000 2.562 129 Y HA 0.633 5.225 4.550 0.070 0.000 0.343 129 Y C -0.350 175.682 175.900 0.220 0.000 1.025 129 Y CA -1.438 56.735 58.100 0.122 0.000 1.082 129 Y CB 2.336 40.843 38.460 0.079 0.000 1.264 129 Y HN 0.399 nan 8.280 nan 0.000 0.478 130 K N 0.908 121.537 120.400 0.382 0.000 2.468 130 K HA 0.873 5.235 4.320 0.070 0.000 0.252 130 K C -1.251 175.438 176.600 0.148 0.000 0.932 130 K CA -0.441 56.015 56.287 0.282 0.000 0.794 130 K CB 1.719 34.310 32.500 0.153 0.000 1.241 130 K HN 0.754 nan 8.250 nan 0.000 0.428 131 A N 0.000 122.782 122.820 -0.064 0.000 2.254 131 A HA 0.000 4.362 4.320 0.070 0.000 0.244 131 A CA 0.000 51.840 52.037 -0.329 0.000 0.836 131 A CB 0.000 18.498 19.000 -0.836 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486