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 3e1e_1_D DATA FIRST_RESID 5 DATA SEQUENCE AGYAQKVRDS FARQPVMATL GARIDTLLPG RVELCMPYDR ALTQQHGFLH DATA SEQUENCE AGIVSTVLDS ACGYAAFSLM EEEAAVLTVE FKVNFLNPAE GERFAFRAEV DATA SEQUENCE VKPGRTLTVA TATAYAFRDG EERAIATMTA TLMALIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.522 177.584 -0.104 0.000 1.274 5 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 5 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 6 G N 0.680 109.380 108.800 -0.166 0.000 2.783 6 G HA2 0.381 4.342 3.960 0.002 0.000 0.182 6 G HA3 0.381 4.342 3.960 0.002 0.000 0.182 6 G C 0.983 175.764 174.900 -0.199 0.000 1.516 6 G CA 0.442 45.449 45.100 -0.155 0.000 1.079 6 G HN 1.510 nan 8.290 nan 0.000 0.573 7 Y N -0.385 119.872 120.300 -0.072 0.000 2.181 7 Y HA -0.064 4.487 4.550 0.001 0.000 0.284 7 Y C 2.779 178.645 175.900 -0.057 0.000 1.179 7 Y CA 1.532 59.575 58.100 -0.095 0.000 1.179 7 Y CB -1.128 37.283 38.460 -0.081 0.000 0.973 7 Y HN 0.284 nan 8.280 nan 0.000 0.519 8 A N 0.638 123.100 122.820 -0.597 0.000 1.851 8 A HA -0.296 4.025 4.320 0.002 0.000 0.216 8 A C 2.279 179.785 177.584 -0.130 0.000 1.195 8 A CA 2.210 54.080 52.037 -0.280 0.000 0.622 8 A CB -1.095 17.660 19.000 -0.410 0.000 0.831 8 A HN 0.539 nan 8.150 nan 0.000 0.444 9 Q N 0.048 119.756 119.800 -0.153 0.000 2.096 9 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 9 Q C 2.029 178.026 176.000 -0.005 0.000 0.982 9 Q CA 2.446 58.206 55.803 -0.071 0.000 0.850 9 Q CB -0.345 28.350 28.738 -0.072 0.000 0.901 9 Q HN 0.682 nan 8.270 nan 0.000 0.422 10 K N -1.009 119.390 120.400 -0.001 0.000 2.032 10 K HA -0.132 4.189 4.320 0.002 0.000 0.209 10 K C 1.873 178.609 176.600 0.226 0.000 1.048 10 K CA 1.603 57.938 56.287 0.081 0.000 0.927 10 K CB -0.139 32.339 32.500 -0.037 0.000 0.712 10 K HN 0.161 nan 8.250 nan 0.000 0.441 11 V N 1.446 121.472 119.914 0.187 0.000 2.307 11 V HA -0.215 3.906 4.120 0.002 0.000 0.245 11 V C 2.351 178.477 176.094 0.053 0.000 1.045 11 V CA 1.805 64.245 62.300 0.234 0.000 1.024 11 V CB -0.475 31.445 31.823 0.163 0.000 0.651 11 V HN 0.357 nan 8.190 nan 0.000 0.449 12 R N -0.073 120.430 120.500 0.005 0.000 2.096 12 R HA -0.154 4.187 4.340 0.002 0.000 0.235 12 R C 2.026 178.367 176.300 0.069 0.000 1.127 12 R CA 1.670 57.757 56.100 -0.022 0.000 0.968 12 R CB -0.450 29.821 30.300 -0.048 0.000 0.861 12 R HN 0.557 nan 8.270 nan 0.000 0.440 13 D N 0.030 120.484 120.400 0.089 0.000 2.103 13 D HA -0.117 4.524 4.640 0.002 0.000 0.199 13 D C 1.895 178.277 176.300 0.137 0.000 0.978 13 D CA 1.206 55.267 54.000 0.102 0.000 0.829 13 D CB -0.304 40.552 40.800 0.093 0.000 0.981 13 D HN 0.041 nan 8.370 nan 0.000 0.464 14 S N -0.005 115.811 115.700 0.193 0.000 2.359 14 S HA -0.208 4.263 4.470 0.002 0.000 0.224 14 S C 1.910 176.629 174.600 0.200 0.000 1.035 14 S CA 0.852 59.180 58.200 0.213 0.000 1.018 14 S CB -0.532 62.869 63.200 0.336 0.000 0.876 14 S HN 0.224 nan 8.310 nan 0.000 0.448 15 F N 2.151 122.082 119.950 -0.032 0.000 2.216 15 F HA 0.057 4.585 4.527 0.001 0.000 0.300 15 F C 2.162 177.953 175.800 -0.015 0.000 1.085 15 F CA 1.188 59.126 58.000 -0.103 0.000 1.326 15 F CB -0.602 38.174 39.000 -0.373 0.000 1.027 15 F HN 0.283 nan 8.300 nan 0.000 0.497 16 A N -0.015 122.932 122.820 0.211 0.000 2.167 16 A HA 0.005 4.326 4.320 0.002 0.000 0.214 16 A C 2.045 179.649 177.584 0.034 0.000 1.151 16 A CA 0.611 52.725 52.037 0.128 0.000 0.735 16 A CB -0.499 18.576 19.000 0.125 0.000 0.802 16 A HN 0.445 nan 8.150 nan 0.000 0.467 17 R N -0.241 120.274 120.500 0.026 0.000 2.334 17 R HA 0.105 4.446 4.340 0.002 0.000 0.216 17 R C -0.479 175.801 176.300 -0.033 0.000 0.905 17 R CA 0.012 56.115 56.100 0.005 0.000 1.064 17 R CB 0.293 30.609 30.300 0.027 0.000 1.046 17 R HN 0.376 nan 8.270 nan 0.000 0.508 18 Q N 0.540 120.290 119.800 -0.085 0.000 2.360 18 Q HA 0.183 4.524 4.340 0.002 0.000 0.254 18 Q C -2.042 173.878 176.000 -0.134 0.000 0.975 18 Q CA -2.225 53.507 55.803 -0.119 0.000 0.912 18 Q CB 1.441 30.078 28.738 -0.169 0.000 1.212 18 Q HN -0.076 nan 8.270 nan 0.000 0.452 19 P HA -0.178 nan 4.420 nan 0.000 0.216 19 P C 1.441 178.686 177.300 -0.092 0.000 1.150 19 P CA 0.701 63.756 63.100 -0.076 0.000 0.837 19 P CB 0.398 32.065 31.700 -0.055 0.000 0.786 20 V N -1.107 118.744 119.914 -0.104 0.000 2.407 20 V HA -0.221 3.900 4.120 0.002 0.000 0.248 20 V C 1.985 177.999 176.094 -0.133 0.000 1.055 20 V CA 1.727 63.964 62.300 -0.104 0.000 1.049 20 V CB -0.875 30.889 31.823 -0.097 0.000 0.662 20 V HN 0.026 nan 8.190 nan 0.000 0.455 21 M N -0.382 119.088 119.600 -0.218 0.000 2.296 21 M HA -0.058 4.423 4.480 0.002 0.000 0.265 21 M C 2.293 178.495 176.300 -0.163 0.000 1.064 21 M CA 1.882 57.000 55.300 -0.302 0.000 1.109 21 M CB -1.384 30.724 32.600 -0.820 0.000 1.396 21 M HN 0.509 nan 8.290 nan 0.000 0.430 22 A N -0.199 122.545 122.820 -0.127 0.000 1.872 22 A HA -0.089 4.232 4.320 0.002 0.000 0.214 22 A C 2.283 179.852 177.584 -0.026 0.000 1.187 22 A CA 1.943 53.953 52.037 -0.045 0.000 0.614 22 A CB -1.026 17.951 19.000 -0.038 0.000 0.826 22 A HN 0.416 nan 8.150 nan 0.000 0.442 23 T N 0.792 115.320 114.554 -0.043 0.000 2.720 23 T HA -0.110 4.241 4.350 0.002 0.000 0.268 23 T C 1.642 176.326 174.700 -0.027 0.000 1.037 23 T CA 1.559 63.639 62.100 -0.034 0.000 1.144 23 T CB -0.375 68.466 68.868 -0.046 0.000 0.864 23 T HN 0.355 nan 8.240 nan 0.000 0.444 24 L N 0.191 121.394 121.223 -0.033 0.000 2.478 24 L HA 0.204 4.545 4.340 0.002 0.000 0.223 24 L C 1.902 178.788 176.870 0.027 0.000 1.140 24 L CA 0.478 55.307 54.840 -0.019 0.000 0.842 24 L CB -0.679 41.355 42.059 -0.042 0.000 0.953 24 L HN 0.508 nan 8.230 nan 0.000 0.452 25 G N 0.721 109.544 108.800 0.040 0.000 2.176 25 G HA2 -0.253 3.708 3.960 0.002 0.000 0.252 25 G HA3 -0.253 3.708 3.960 0.002 0.000 0.252 25 G C 0.331 175.313 174.900 0.136 0.000 1.024 25 G CA 0.134 45.282 45.100 0.081 0.000 0.755 25 G HN 0.512 nan 8.290 nan 0.000 0.507 26 A N -0.427 122.488 122.820 0.159 0.000 2.371 26 A HA 0.851 5.172 4.320 0.002 0.000 0.257 26 A C 0.748 178.576 177.584 0.407 0.000 1.089 26 A CA 0.245 52.446 52.037 0.273 0.000 0.794 26 A CB 0.557 19.720 19.000 0.273 0.000 1.029 26 A HN 0.647 nan 8.150 nan 0.000 0.488 27 R N 0.486 121.154 120.500 0.280 0.000 2.808 27 R HA 0.540 4.881 4.340 0.002 0.000 0.272 27 R C -1.349 174.856 176.300 -0.158 0.000 0.995 27 R CA -0.767 55.369 56.100 0.060 0.000 0.917 27 R CB 1.865 32.193 30.300 0.047 0.000 1.217 27 R HN 0.669 nan 8.270 nan 0.000 0.471 28 I N 1.524 121.850 120.570 -0.407 0.000 2.342 28 I HA 0.079 4.250 4.170 0.002 0.000 0.291 28 I C 0.167 176.190 176.117 -0.158 0.000 1.010 28 I CA 0.012 61.094 61.300 -0.364 0.000 1.308 28 I CB 1.228 38.914 38.000 -0.523 0.000 1.400 28 I HN 0.580 nan 8.210 nan 0.000 0.488 29 D N 2.574 122.930 120.400 -0.074 0.000 2.414 29 D HA 0.033 4.674 4.640 0.002 0.000 0.237 29 D C 0.755 177.035 176.300 -0.033 0.000 0.975 29 D CA 1.161 55.138 54.000 -0.038 0.000 0.917 29 D CB 0.506 41.305 40.800 -0.003 0.000 1.061 29 D HN 0.607 nan 8.370 nan 0.000 0.480 30 T N -1.247 113.298 114.554 -0.015 0.000 2.912 30 T HA 0.638 4.989 4.350 0.002 0.000 0.299 30 T C -0.985 173.723 174.700 0.013 0.000 1.052 30 T CA -0.846 61.254 62.100 -0.000 0.000 0.996 30 T CB 1.741 70.617 68.868 0.012 0.000 1.070 30 T HN -0.012 nan 8.240 nan 0.000 0.465 31 L N 4.219 125.462 121.223 0.034 0.000 2.446 31 L HA 0.609 4.950 4.340 0.002 0.000 0.268 31 L C -1.744 175.214 176.870 0.147 0.000 0.975 31 L CA -0.878 54.010 54.840 0.080 0.000 0.848 31 L CB 1.199 43.300 42.059 0.069 0.000 1.225 31 L HN 0.597 nan 8.230 nan 0.000 0.410 32 L N 5.278 126.551 121.223 0.084 0.000 2.350 32 L HA 0.654 4.995 4.340 0.002 0.000 0.260 32 L C -2.371 174.348 176.870 -0.251 0.000 1.015 32 L CA -1.777 53.061 54.840 -0.003 0.000 0.821 32 L CB 2.499 44.550 42.059 -0.014 0.000 1.370 32 L HN 0.398 nan 8.230 nan 0.000 0.416 33 P HA 0.139 nan 4.420 nan 0.000 0.265 33 P C 0.677 177.821 177.300 -0.260 0.000 1.222 33 P CA 0.653 63.362 63.100 -0.652 0.000 0.767 33 P CB 0.717 31.981 31.700 -0.727 0.000 0.801 34 G N 2.884 111.591 108.800 -0.156 0.000 2.176 34 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 34 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 34 G C 0.232 175.124 174.900 -0.014 0.000 0.979 34 G CA -0.118 44.947 45.100 -0.058 0.000 0.641 34 G HN 0.745 nan 8.290 nan 0.000 0.530 35 R N -0.209 120.284 120.500 -0.012 0.000 2.518 35 R HA 0.563 4.904 4.340 0.002 0.000 0.296 35 R C -1.398 174.934 176.300 0.054 0.000 1.080 35 R CA -0.438 55.678 56.100 0.027 0.000 0.922 35 R CB 1.675 31.983 30.300 0.014 0.000 1.184 35 R HN 0.139 nan 8.270 nan 0.000 0.445 36 V N 3.795 123.765 119.914 0.094 0.000 2.540 36 V HA 0.425 4.546 4.120 0.002 0.000 0.302 36 V C -0.567 175.604 176.094 0.127 0.000 1.035 36 V CA -0.717 61.651 62.300 0.114 0.000 0.873 36 V CB 2.063 33.992 31.823 0.176 0.000 0.992 36 V HN 0.741 nan 8.190 nan 0.000 0.428 37 E N 4.744 125.005 120.200 0.102 0.000 2.191 37 E HA 0.639 4.990 4.350 0.002 0.000 0.263 37 E C -1.337 175.339 176.600 0.127 0.000 0.881 37 E CA -0.499 55.979 56.400 0.131 0.000 0.757 37 E CB 2.288 32.043 29.700 0.091 0.000 1.147 37 E HN 0.493 nan 8.360 nan 0.000 0.414 38 L N 1.881 123.243 121.223 0.231 0.000 2.313 38 L HA 0.706 5.047 4.340 0.002 0.000 0.268 38 L C -0.146 176.942 176.870 0.363 0.000 1.010 38 L CA -1.125 53.861 54.840 0.243 0.000 0.814 38 L CB 1.395 43.632 42.059 0.297 0.000 1.304 38 L HN 0.681 nan 8.230 nan 0.000 0.441 39 C N 1.065 120.553 119.300 0.313 0.000 2.898 39 C HA 0.877 5.338 4.460 0.002 0.000 0.304 39 C C -0.520 174.694 174.990 0.373 0.000 1.237 39 C CA -0.914 58.311 59.018 0.346 0.000 1.529 39 C CB 1.619 29.455 27.740 0.160 0.000 2.021 39 C HN 0.966 nan 8.230 nan 0.000 0.474 40 M N 3.741 123.618 119.600 0.462 0.000 2.371 40 M HA 0.628 5.109 4.480 0.002 0.000 0.287 40 M C -2.921 173.643 176.300 0.440 0.000 1.149 40 M CA -1.364 54.181 55.300 0.409 0.000 0.929 40 M CB 2.863 35.720 32.600 0.428 0.000 1.683 40 M HN 0.722 nan 8.290 nan 0.000 0.470 41 P HA 0.166 nan 4.420 nan 0.000 0.279 41 P C -1.390 176.161 177.300 0.419 0.000 1.252 41 P CA -0.211 63.080 63.100 0.317 0.000 0.811 41 P CB 0.692 32.511 31.700 0.198 0.000 1.035 42 Y N 1.258 121.767 120.300 0.348 0.000 2.652 42 Y HA 0.201 4.752 4.550 0.001 0.000 0.344 42 Y C -0.006 176.035 175.900 0.235 0.000 1.254 42 Y CA 1.043 59.383 58.100 0.399 0.000 1.480 42 Y CB 0.181 38.824 38.460 0.304 0.000 1.345 42 Y HN 0.304 nan 8.280 nan 0.000 0.617 43 D N 4.654 124.637 120.400 -0.696 0.000 2.738 43 D HA 0.144 4.785 4.640 0.002 0.000 0.218 43 D C 0.332 176.221 176.300 -0.684 0.000 1.345 43 D CA -0.562 53.146 54.000 -0.488 0.000 0.943 43 D CB 1.009 41.703 40.800 -0.177 0.000 1.514 43 D HN 0.759 nan 8.370 nan 0.000 0.585 44 R N 2.745 122.949 120.500 -0.494 0.000 2.159 44 R HA -0.102 4.239 4.340 0.002 0.000 0.237 44 R C 1.472 177.696 176.300 -0.126 0.000 1.131 44 R CA 1.761 57.725 56.100 -0.226 0.000 0.982 44 R CB 0.046 30.349 30.300 0.005 0.000 0.868 44 R HN 0.384 nan 8.270 nan 0.000 0.453 45 A N 0.449 123.199 122.820 -0.116 0.000 2.121 45 A HA -0.028 4.293 4.320 0.002 0.000 0.218 45 A C 1.593 179.132 177.584 -0.075 0.000 1.154 45 A CA 0.805 52.798 52.037 -0.073 0.000 0.679 45 A CB -0.064 18.900 19.000 -0.060 0.000 0.795 45 A HN 0.357 nan 8.150 nan 0.000 0.458 46 L N 0.323 121.485 121.223 -0.101 0.000 2.910 46 L HA 0.154 4.495 4.340 0.002 0.000 0.252 46 L C 0.813 177.672 176.870 -0.018 0.000 1.195 46 L CA 0.090 54.888 54.840 -0.069 0.000 1.003 46 L CB -0.014 41.994 42.059 -0.085 0.000 1.328 46 L HN 0.366 nan 8.230 nan 0.000 0.540 47 T N -2.849 111.701 114.554 -0.007 0.000 2.936 47 T HA 0.595 4.946 4.350 0.002 0.000 0.282 47 T C -0.026 174.720 174.700 0.076 0.000 1.003 47 T CA -0.752 61.389 62.100 0.069 0.000 1.005 47 T CB 1.834 70.763 68.868 0.102 0.000 1.097 47 T HN 0.118 nan 8.240 nan 0.000 0.532 48 Q N 0.111 119.958 119.800 0.079 0.000 2.239 48 Q HA 0.409 4.750 4.340 0.002 0.000 0.193 48 Q C 1.594 177.537 176.000 -0.095 0.000 1.004 48 Q CA -0.848 54.970 55.803 0.024 0.000 1.040 48 Q CB 0.090 28.834 28.738 0.009 0.000 1.149 48 Q HN 0.715 nan 8.270 nan 0.000 0.535 49 Q N -0.866 118.809 119.800 -0.208 0.000 2.217 49 Q HA -0.223 4.118 4.340 0.002 0.000 0.209 49 Q C 0.787 176.517 176.000 -0.450 0.000 0.988 49 Q CA 1.622 57.215 55.803 -0.350 0.000 0.878 49 Q CB 0.006 28.459 28.738 -0.475 0.000 0.909 49 Q HN 0.634 nan 8.270 nan 0.000 0.424 50 H N -2.278 116.630 119.070 -0.269 0.000 2.529 50 H HA 0.226 4.783 4.556 0.001 0.000 0.277 50 H C 1.128 176.111 175.328 -0.575 0.000 1.004 50 H CA 0.771 56.517 56.048 -0.503 0.000 1.167 50 H CB 1.001 30.256 29.762 -0.844 0.000 1.445 50 H HN 0.475 nan 8.280 nan 0.000 0.554 51 G N 0.805 109.490 108.800 -0.191 0.000 2.176 51 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 51 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 51 G C -0.236 174.822 174.900 0.265 0.000 0.979 51 G CA -0.267 44.862 45.100 0.049 0.000 0.641 51 G HN 0.138 nan 8.290 nan 0.000 0.530 52 F N 1.087 121.179 119.950 0.238 0.000 2.384 52 F HA 0.617 5.146 4.527 0.002 0.000 0.338 52 F C 1.043 176.949 175.800 0.176 0.000 1.103 52 F CA -2.039 56.102 58.000 0.235 0.000 1.157 52 F CB 0.650 39.743 39.000 0.154 0.000 1.167 52 F HN -0.130 nan 8.300 nan 0.000 0.529 53 L N 3.503 124.940 121.223 0.356 0.000 2.525 53 L HA -0.066 4.275 4.340 0.002 0.000 0.278 53 L C 0.819 177.752 176.870 0.106 0.000 1.218 53 L CA 0.450 55.360 54.840 0.117 0.000 0.878 53 L CB -0.287 41.677 42.059 -0.158 0.000 1.127 53 L HN 0.589 nan 8.230 nan 0.000 0.492 54 H N 2.875 121.945 119.070 0.001 0.000 2.815 54 H HA 0.010 4.567 4.556 0.001 0.000 0.350 54 H C 0.863 176.150 175.328 -0.067 0.000 1.080 54 H CA 0.493 56.523 56.048 -0.030 0.000 1.433 54 H CB 1.299 31.037 29.762 -0.041 0.000 1.432 54 H HN 0.745 nan 8.280 nan 0.000 0.592 55 A N 4.273 126.873 122.820 -0.367 0.000 1.986 55 A HA -0.174 4.147 4.320 0.002 0.000 0.220 55 A C 2.432 180.069 177.584 0.087 0.000 1.171 55 A CA 1.636 53.447 52.037 -0.377 0.000 0.640 55 A CB -0.945 17.317 19.000 -1.231 0.000 0.811 55 A HN 0.850 nan 8.150 nan 0.000 0.451 56 G N -0.365 108.666 108.800 0.385 0.000 2.422 56 G HA2 -0.084 3.877 3.960 0.002 0.000 0.218 56 G HA3 -0.084 3.877 3.960 0.002 0.000 0.218 56 G C 1.327 176.324 174.900 0.161 0.000 1.140 56 G CA 1.002 46.276 45.100 0.289 0.000 0.775 56 G HN 0.384 nan 8.290 nan 0.000 0.545 57 I N 0.919 121.568 120.570 0.132 0.000 2.353 57 I HA -0.047 4.124 4.170 0.002 0.000 0.248 57 I C 2.918 179.033 176.117 -0.002 0.000 1.119 57 I CA 0.505 61.818 61.300 0.021 0.000 1.417 57 I CB -0.965 37.033 38.000 -0.004 0.000 1.078 57 I HN 0.015 nan 8.210 nan 0.000 0.421 58 V N 0.766 120.738 119.914 0.096 0.000 2.332 58 V HA -0.264 3.857 4.120 0.002 0.000 0.248 58 V C 2.558 178.730 176.094 0.130 0.000 1.055 58 V CA 2.036 64.462 62.300 0.210 0.000 1.038 58 V CB -0.780 31.234 31.823 0.318 0.000 0.651 58 V HN 0.370 nan 8.190 nan 0.000 0.450 59 S N -0.703 115.073 115.700 0.127 0.000 2.423 59 S HA -0.160 4.311 4.470 0.002 0.000 0.231 59 S C 2.036 176.540 174.600 -0.160 0.000 1.014 59 S CA 1.614 59.792 58.200 -0.036 0.000 0.965 59 S CB -0.298 62.964 63.200 0.105 0.000 0.785 59 S HN 0.688 nan 8.310 nan 0.000 0.495 60 T N 2.167 116.670 114.554 -0.086 0.000 2.701 60 T HA -0.049 4.302 4.350 0.002 0.000 0.263 60 T C 1.958 176.535 174.700 -0.204 0.000 1.040 60 T CA 1.366 63.401 62.100 -0.108 0.000 1.147 60 T CB -0.353 68.466 68.868 -0.082 0.000 0.865 60 T HN 0.232 nan 8.240 nan 0.000 0.426 61 V N 1.239 120.929 119.914 -0.372 0.000 2.548 61 V HA -0.040 4.081 4.120 0.002 0.000 0.249 61 V C 2.398 178.259 176.094 -0.388 0.000 1.055 61 V CA 0.874 62.845 62.300 -0.548 0.000 1.065 61 V CB -0.650 30.387 31.823 -1.309 0.000 0.681 61 V HN 0.260 nan 8.190 nan 0.000 0.462 62 L N 0.935 121.990 121.223 -0.280 0.000 2.017 62 L HA -0.180 4.161 4.340 0.002 0.000 0.208 62 L C 2.218 179.014 176.870 -0.124 0.000 1.073 62 L CA 2.431 57.248 54.840 -0.039 0.000 0.745 62 L CB -0.916 41.124 42.059 -0.031 0.000 0.894 62 L HN 0.490 nan 8.230 nan 0.000 0.432 63 D N -2.060 118.188 120.400 -0.252 0.000 2.144 63 D HA -0.195 4.446 4.640 0.002 0.000 0.199 63 D C 2.348 178.587 176.300 -0.102 0.000 0.984 63 D CA 1.336 55.202 54.000 -0.223 0.000 0.834 63 D CB 0.053 40.725 40.800 -0.212 0.000 0.955 63 D HN 0.255 nan 8.370 nan 0.000 0.465 64 S N -1.033 114.616 115.700 -0.085 0.000 2.356 64 S HA -0.166 4.305 4.470 0.002 0.000 0.223 64 S C 2.104 176.761 174.600 0.095 0.000 1.032 64 S CA 1.526 59.704 58.200 -0.037 0.000 1.005 64 S CB -0.653 62.584 63.200 0.062 0.000 0.867 64 S HN 0.421 nan 8.310 nan 0.000 0.449 65 A N 0.168 123.083 122.820 0.159 0.000 1.908 65 A HA -0.135 4.186 4.320 0.002 0.000 0.218 65 A C 2.515 180.198 177.584 0.165 0.000 1.181 65 A CA 1.768 53.946 52.037 0.235 0.000 0.627 65 A CB -1.394 17.741 19.000 0.225 0.000 0.818 65 A HN 0.714 nan 8.150 nan 0.000 0.445 66 C N -1.126 118.219 119.300 0.074 0.000 2.429 66 C HA 0.032 4.493 4.460 0.002 0.000 0.277 66 C C 2.995 178.012 174.990 0.045 0.000 1.262 66 C CA 0.548 59.598 59.018 0.053 0.000 1.733 66 C CB -1.587 26.161 27.740 0.013 0.000 2.010 66 C HN 0.712 nan 8.230 nan 0.000 0.483 67 G N -0.971 107.810 108.800 -0.031 0.000 2.421 67 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 67 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 67 G C 1.264 176.144 174.900 -0.035 0.000 1.171 67 G CA 0.834 45.867 45.100 -0.112 0.000 0.775 67 G HN 0.494 nan 8.290 nan 0.000 0.543 68 Y N 1.338 121.731 120.300 0.156 0.000 2.242 68 Y HA 0.108 4.659 4.550 0.001 0.000 0.291 68 Y C 3.103 179.134 175.900 0.219 0.000 1.137 68 Y CA 0.345 58.592 58.100 0.246 0.000 1.181 68 Y CB -0.643 37.957 38.460 0.234 0.000 0.989 68 Y HN 0.265 nan 8.280 nan 0.000 0.527 69 A N 0.031 123.018 122.820 0.278 0.000 1.902 69 A HA -0.144 4.177 4.320 0.002 0.000 0.217 69 A C 2.479 180.145 177.584 0.137 0.000 1.181 69 A CA 2.000 54.139 52.037 0.171 0.000 0.623 69 A CB -1.181 17.892 19.000 0.121 0.000 0.818 69 A HN 0.386 nan 8.150 nan 0.000 0.443 70 A N -1.468 121.439 122.820 0.146 0.000 1.898 70 A HA -0.008 4.313 4.320 0.002 0.000 0.216 70 A C 2.113 179.808 177.584 0.185 0.000 1.181 70 A CA 1.356 53.469 52.037 0.127 0.000 0.620 70 A CB -0.723 18.340 19.000 0.107 0.000 0.819 70 A HN 0.651 nan 8.150 nan 0.000 0.442 71 F N 1.777 121.771 119.950 0.074 0.000 2.171 71 F HA -0.224 4.304 4.527 0.002 0.000 0.300 71 F C 2.698 178.573 175.800 0.125 0.000 1.090 71 F CA 1.700 59.761 58.000 0.102 0.000 1.293 71 F CB 0.028 39.117 39.000 0.148 0.000 1.013 71 F HN 0.360 nan 8.300 nan 0.000 0.486 72 S N 0.288 116.054 115.700 0.109 0.000 2.440 72 S HA -0.183 4.287 4.470 0.002 0.000 0.238 72 S C 1.632 176.182 174.600 -0.083 0.000 1.010 72 S CA 1.427 59.628 58.200 0.002 0.000 0.972 72 S CB -0.793 62.428 63.200 0.035 0.000 0.774 72 S HN 0.536 nan 8.310 nan 0.000 0.501 73 L N -0.243 120.944 121.223 -0.061 0.000 2.590 73 L HA 0.371 4.712 4.340 0.002 0.000 0.227 73 L C 1.067 177.910 176.870 -0.045 0.000 1.099 73 L CA -0.169 54.633 54.840 -0.063 0.000 0.872 73 L CB -0.239 41.794 42.059 -0.042 0.000 1.088 73 L HN 0.268 nan 8.230 nan 0.000 0.479 74 M N 0.817 120.387 119.600 -0.051 0.000 2.207 74 M HA 0.043 4.524 4.480 0.002 0.000 0.311 74 M C 0.685 176.954 176.300 -0.050 0.000 1.127 74 M CA 0.243 55.529 55.300 -0.023 0.000 1.181 74 M CB 0.434 33.062 32.600 0.047 0.000 1.409 74 M HN 0.113 nan 8.290 nan 0.000 0.461 75 E N 0.561 120.757 120.200 -0.008 0.000 2.373 75 E HA 0.025 4.376 4.350 0.002 0.000 0.263 75 E C 0.150 176.745 176.600 -0.007 0.000 1.073 75 E CA -0.457 55.940 56.400 -0.006 0.000 0.894 75 E CB 0.662 30.369 29.700 0.012 0.000 1.008 75 E HN 0.730 nan 8.360 nan 0.000 0.420 76 E N 1.092 121.287 120.200 -0.008 0.000 2.284 76 E HA -0.239 4.112 4.350 0.002 0.000 0.200 76 E C 0.649 177.273 176.600 0.040 0.000 1.008 76 E CA 1.324 57.725 56.400 0.002 0.000 0.829 76 E CB 0.162 29.865 29.700 0.005 0.000 0.744 76 E HN 0.570 nan 8.360 nan 0.000 0.491 77 E N -0.722 119.507 120.200 0.047 0.000 2.451 77 E HA 0.223 4.574 4.350 0.002 0.000 0.194 77 E C -0.582 176.069 176.600 0.085 0.000 1.027 77 E CA -0.293 56.144 56.400 0.062 0.000 0.914 77 E CB 1.173 30.899 29.700 0.044 0.000 1.054 77 E HN 0.124 nan 8.360 nan 0.000 0.461 78 A N 0.886 123.776 122.820 0.117 0.000 2.354 78 A HA 0.824 5.145 4.320 0.002 0.000 0.321 78 A C -0.634 177.105 177.584 0.259 0.000 1.125 78 A CA -0.481 51.643 52.037 0.145 0.000 0.799 78 A CB 1.449 20.522 19.000 0.121 0.000 1.293 78 A HN 0.148 nan 8.150 nan 0.000 0.452 79 A N -0.106 122.823 122.820 0.181 0.000 2.350 79 A HA 0.741 5.062 4.320 0.002 0.000 0.318 79 A C -0.672 176.954 177.584 0.069 0.000 1.132 79 A CA -0.538 51.572 52.037 0.121 0.000 0.811 79 A CB 1.314 20.322 19.000 0.013 0.000 1.313 79 A HN 1.896 nan 8.150 nan 0.000 0.454 80 V N 1.622 121.483 119.914 -0.088 0.000 2.472 80 V HA 0.713 4.834 4.120 0.002 0.000 0.290 80 V C -1.183 174.851 176.094 -0.100 0.000 1.037 80 V CA -0.534 61.734 62.300 -0.055 0.000 0.908 80 V CB 1.164 32.942 31.823 -0.076 0.000 0.985 80 V HN 0.956 nan 8.190 nan 0.000 0.454 81 L N 5.611 126.807 121.223 -0.045 0.000 2.410 81 L HA 0.625 4.966 4.340 0.002 0.000 0.270 81 L C -0.143 176.714 176.870 -0.022 0.000 0.983 81 L CA 0.168 54.981 54.840 -0.045 0.000 0.822 81 L CB 2.210 44.251 42.059 -0.029 0.000 1.285 81 L HN 0.754 nan 8.230 nan 0.000 0.409 82 T N 3.577 118.121 114.554 -0.017 0.000 2.780 82 T HA 0.359 4.710 4.350 0.002 0.000 0.294 82 T C 0.989 175.693 174.700 0.006 0.000 0.949 82 T CA -0.223 61.891 62.100 0.023 0.000 1.074 82 T CB 0.681 69.598 68.868 0.083 0.000 0.910 82 T HN 0.482 nan 8.240 nan 0.000 0.501 83 V N 4.031 123.950 119.914 0.009 0.000 2.426 83 V HA 0.206 4.327 4.120 0.002 0.000 0.242 83 V C 0.672 176.739 176.094 -0.045 0.000 1.036 83 V CA 1.352 63.643 62.300 -0.015 0.000 1.044 83 V CB -0.492 31.329 31.823 -0.003 0.000 0.688 83 V HN 1.009 nan 8.190 nan 0.000 0.462 84 E N -0.211 119.973 120.200 -0.027 0.000 2.422 84 E HA 0.555 4.906 4.350 0.002 0.000 0.280 84 E C -1.065 175.554 176.600 0.031 0.000 1.091 84 E CA -0.886 55.454 56.400 -0.100 0.000 0.849 84 E CB 1.280 30.933 29.700 -0.078 0.000 1.353 84 E HN 0.129 nan 8.360 nan 0.000 0.449 85 F N -1.628 118.318 119.950 -0.006 0.000 2.693 85 F HA 0.803 5.331 4.527 0.001 0.000 0.309 85 F C -1.642 174.152 175.800 -0.011 0.000 1.129 85 F CA -1.049 56.946 58.000 -0.009 0.000 0.948 85 F CB 1.721 40.716 39.000 -0.009 0.000 1.315 85 F HN 0.578 nan 8.300 nan 0.000 0.447 86 K N 2.300 122.913 120.400 0.356 0.000 2.443 86 K HA 0.738 5.059 4.320 0.002 0.000 0.252 86 K C -2.309 174.358 176.600 0.111 0.000 0.933 86 K CA -0.662 55.745 56.287 0.201 0.000 0.792 86 K CB 2.541 35.089 32.500 0.080 0.000 1.185 86 K HN 0.913 nan 8.250 nan 0.000 0.425 87 V N 4.045 123.975 119.914 0.027 0.000 2.789 87 V HA 0.527 4.648 4.120 0.002 0.000 0.311 87 V C -1.374 174.455 176.094 -0.443 0.000 1.073 87 V CA -0.796 61.351 62.300 -0.254 0.000 0.921 87 V CB 2.008 33.610 31.823 -0.368 0.000 1.009 87 V HN 0.831 nan 8.190 nan 0.000 0.426 88 N N 4.828 123.232 118.700 -0.493 0.000 2.372 88 N HA 0.488 5.229 4.740 0.002 0.000 0.291 88 N C -1.616 173.550 175.510 -0.573 0.000 1.024 88 N CA -0.175 52.635 53.050 -0.401 0.000 0.873 88 N CB 1.795 40.172 38.487 -0.183 0.000 1.206 88 N HN 0.546 nan 8.380 nan 0.000 0.486 89 F N 3.105 123.045 119.950 -0.017 0.000 2.371 89 F HA 0.263 4.791 4.527 0.002 0.000 0.363 89 F C 1.471 177.243 175.800 -0.047 0.000 1.122 89 F CA -0.703 57.277 58.000 -0.033 0.000 1.129 89 F CB 0.916 39.902 39.000 -0.024 0.000 1.173 89 F HN 0.290 nan 8.300 nan 0.000 0.489 90 L N 1.958 123.201 121.223 0.033 0.000 2.102 90 L HA 0.101 4.442 4.340 0.002 0.000 0.202 90 L C 0.707 177.569 176.870 -0.013 0.000 1.076 90 L CA 1.183 56.015 54.840 -0.013 0.000 0.761 90 L CB -0.678 41.339 42.059 -0.070 0.000 0.921 90 L HN 0.487 nan 8.230 nan 0.000 0.444 91 N N -0.878 117.808 118.700 -0.024 0.000 2.455 91 N HA 0.361 5.102 4.740 0.002 0.000 0.278 91 N C -2.604 172.840 175.510 -0.110 0.000 1.291 91 N CA -1.075 51.932 53.050 -0.073 0.000 0.780 91 N CB 2.079 40.508 38.487 -0.097 0.000 1.520 91 N HN -0.105 nan 8.380 nan 0.000 0.486 92 P HA 0.100 nan 4.420 nan 0.000 0.268 92 P C -0.726 176.354 177.300 -0.366 0.000 1.205 92 P CA -0.182 62.623 63.100 -0.492 0.000 0.771 92 P CB 0.434 31.460 31.700 -1.123 0.000 0.858 93 A N 3.169 125.896 122.820 -0.155 0.000 3.048 93 A HA 0.119 4.440 4.320 0.002 0.000 0.264 93 A C 0.736 178.536 177.584 0.360 0.000 1.796 93 A CA -0.345 51.787 52.037 0.157 0.000 1.445 93 A CB -1.086 17.996 19.000 0.137 0.000 1.074 93 A HN 0.628 nan 8.150 nan 0.000 0.621 94 E N 0.986 121.272 120.200 0.143 0.000 2.166 94 E HA 0.695 5.046 4.350 0.002 0.000 0.275 94 E C 0.044 176.726 176.600 0.136 0.000 0.941 94 E CA -0.427 56.142 56.400 0.282 0.000 0.784 94 E CB 1.571 31.377 29.700 0.176 0.000 1.115 94 E HN 0.514 nan 8.360 nan 0.000 0.399 95 G N 2.481 111.324 108.800 0.073 0.000 2.316 95 G HA2 0.033 3.994 3.960 0.002 0.000 0.296 95 G HA3 0.033 3.994 3.960 0.002 0.000 0.296 95 G C -0.465 174.277 174.900 -0.262 0.000 1.399 95 G CA -0.667 44.300 45.100 -0.222 0.000 0.833 95 G HN 0.449 nan 8.290 nan 0.000 0.565 96 E N -0.572 119.497 120.200 -0.219 0.000 2.299 96 E HA 0.168 4.519 4.350 0.002 0.000 0.193 96 E C 1.273 177.867 176.600 -0.011 0.000 0.998 96 E CA 0.918 57.267 56.400 -0.086 0.000 0.851 96 E CB 0.176 29.845 29.700 -0.051 0.000 0.795 96 E HN 0.612 nan 8.360 nan 0.000 0.492 97 R N -1.223 119.128 120.500 -0.248 0.000 2.752 97 R HA 0.573 4.914 4.340 0.002 0.000 0.271 97 R C -1.414 174.636 176.300 -0.416 0.000 1.026 97 R CA -0.807 55.226 56.100 -0.112 0.000 0.901 97 R CB 0.784 31.066 30.300 -0.031 0.000 1.243 97 R HN -0.159 nan 8.270 nan 0.000 0.463 98 F N -0.610 119.510 119.950 0.284 0.000 2.626 98 F HA 0.831 5.359 4.527 0.001 0.000 0.311 98 F C -0.587 175.297 175.800 0.140 0.000 1.088 98 F CA -0.826 57.314 58.000 0.234 0.000 0.949 98 F CB 2.588 41.656 39.000 0.113 0.000 1.322 98 F HN 0.880 nan 8.300 nan 0.000 0.461 99 A N 1.039 123.956 122.820 0.161 0.000 2.401 99 A HA 0.891 5.212 4.320 0.002 0.000 0.310 99 A C -1.968 175.430 177.584 -0.309 0.000 1.075 99 A CA -0.546 51.560 52.037 0.116 0.000 0.746 99 A CB 0.888 20.094 19.000 0.343 0.000 1.277 99 A HN 0.566 nan 8.150 nan 0.000 0.425 100 F N 1.085 121.214 119.950 0.300 0.000 2.577 100 F HA 0.507 5.035 4.527 0.001 0.000 0.344 100 F C 0.376 176.298 175.800 0.203 0.000 1.145 100 F CA -0.263 57.879 58.000 0.236 0.000 0.996 100 F CB 2.103 41.207 39.000 0.174 0.000 1.248 100 F HN 0.517 nan 8.300 nan 0.000 0.447 101 R N 2.394 123.087 120.500 0.321 0.000 2.343 101 R HA 0.854 5.195 4.340 0.002 0.000 0.320 101 R C -0.738 175.674 176.300 0.188 0.000 0.956 101 R CA -0.732 55.510 56.100 0.237 0.000 0.836 101 R CB 1.793 32.225 30.300 0.220 0.000 1.151 101 R HN 0.653 nan 8.270 nan 0.000 0.450 102 A N 2.881 125.793 122.820 0.154 0.000 2.374 102 A HA 0.599 4.920 4.320 0.002 0.000 0.317 102 A C -0.941 176.697 177.584 0.089 0.000 1.094 102 A CA -0.802 51.303 52.037 0.115 0.000 0.765 102 A CB 1.234 20.304 19.000 0.117 0.000 1.268 102 A HN 0.826 nan 8.150 nan 0.000 0.438 103 E N 0.706 120.946 120.200 0.066 0.000 2.356 103 E HA 0.573 4.924 4.350 0.002 0.000 0.275 103 E C -1.448 175.175 176.600 0.038 0.000 0.904 103 E CA -0.954 55.474 56.400 0.047 0.000 0.757 103 E CB 1.680 31.403 29.700 0.037 0.000 1.232 103 E HN 0.273 nan 8.360 nan 0.000 0.442 104 V N 2.829 122.759 119.914 0.028 0.000 2.637 104 V HA -0.021 4.100 4.120 0.002 0.000 0.296 104 V C 0.834 176.938 176.094 0.017 0.000 1.046 104 V CA 0.005 62.319 62.300 0.024 0.000 1.066 104 V CB 1.272 33.105 31.823 0.016 0.000 0.968 104 V HN 0.754 nan 8.190 nan 0.000 0.483 105 V N 3.445 123.370 119.914 0.019 0.000 2.795 105 V HA 0.188 4.308 4.120 0.002 0.000 0.243 105 V C 0.621 176.722 176.094 0.011 0.000 1.069 105 V CA 0.794 63.103 62.300 0.014 0.000 1.089 105 V CB 0.104 31.937 31.823 0.016 0.000 0.756 105 V HN 0.828 nan 8.190 nan 0.000 0.471 106 K N 1.478 121.887 120.400 0.013 0.000 2.761 106 K HA 0.349 4.670 4.320 0.002 0.000 0.257 106 K C -3.003 173.605 176.600 0.013 0.000 1.053 106 K CA -1.836 54.457 56.287 0.011 0.000 1.035 106 K CB 1.575 34.082 32.500 0.012 0.000 1.267 106 K HN 0.019 nan 8.250 nan 0.000 0.505 107 P HA 0.525 nan 4.420 nan 0.000 0.274 107 P C -0.317 176.990 177.300 0.012 0.000 1.256 107 P CA -0.222 62.885 63.100 0.011 0.000 0.795 107 P CB 1.232 32.933 31.700 0.002 0.000 1.038 108 G N -0.664 108.145 108.800 0.015 0.000 2.387 108 G HA2 0.190 4.151 3.960 0.002 0.000 0.294 108 G HA3 0.190 4.151 3.960 0.002 0.000 0.294 108 G C 0.416 175.327 174.900 0.018 0.000 1.509 108 G CA -0.725 44.383 45.100 0.015 0.000 0.806 108 G HN 0.329 nan 8.290 nan 0.000 0.546 109 R N -0.713 119.796 120.500 0.016 0.000 2.292 109 R HA -0.177 4.164 4.340 0.002 0.000 0.223 109 R C 2.420 178.734 176.300 0.023 0.000 1.088 109 R CA 2.823 58.933 56.100 0.018 0.000 0.849 109 R CB -0.840 29.469 30.300 0.014 0.000 0.852 109 R HN 0.508 nan 8.270 nan 0.000 0.424 110 T N 0.126 114.693 114.554 0.022 0.000 3.021 110 T HA 0.144 4.495 4.350 0.002 0.000 0.245 110 T C 0.105 174.821 174.700 0.027 0.000 1.028 110 T CA 0.167 62.282 62.100 0.024 0.000 1.139 110 T CB 0.202 69.081 68.868 0.018 0.000 0.884 110 T HN -0.157 nan 8.240 nan 0.000 0.457 111 L N 1.740 122.976 121.223 0.023 0.000 2.322 111 L HA 0.533 4.874 4.340 0.002 0.000 0.279 111 L C -0.053 176.833 176.870 0.026 0.000 1.036 111 L CA 0.025 54.880 54.840 0.024 0.000 0.807 111 L CB 1.444 43.514 42.059 0.019 0.000 1.226 111 L HN 0.001 nan 8.230 nan 0.000 0.433 112 T N 2.352 116.925 114.554 0.032 0.000 2.881 112 T HA 0.613 4.964 4.350 0.002 0.000 0.290 112 T C -0.833 173.887 174.700 0.034 0.000 1.000 112 T CA -0.407 61.713 62.100 0.033 0.000 0.978 112 T CB 1.870 70.763 68.868 0.042 0.000 0.997 112 T HN 0.174 nan 8.240 nan 0.000 0.443 113 V N 2.613 122.545 119.914 0.030 0.000 2.435 113 V HA 0.878 4.998 4.120 0.002 0.000 0.290 113 V C 0.092 176.205 176.094 0.032 0.000 1.030 113 V CA -0.544 61.774 62.300 0.031 0.000 0.881 113 V CB 1.287 33.125 31.823 0.024 0.000 0.983 113 V HN 1.098 nan 8.190 nan 0.000 0.445 114 A N 3.244 126.086 122.820 0.036 0.000 2.469 114 A HA 0.917 5.238 4.320 0.002 0.000 0.299 114 A C -0.455 177.146 177.584 0.030 0.000 1.098 114 A CA -0.580 51.478 52.037 0.035 0.000 0.737 114 A CB 2.327 21.353 19.000 0.044 0.000 1.312 114 A HN 0.712 nan 8.150 nan 0.000 0.414 115 T N -0.667 113.903 114.554 0.027 0.000 2.906 115 T HA 0.794 5.145 4.350 0.002 0.000 0.295 115 T C -0.735 173.981 174.700 0.027 0.000 1.061 115 T CA 0.294 62.405 62.100 0.017 0.000 1.000 115 T CB 1.409 70.285 68.868 0.013 0.000 1.103 115 T HN 2.175 nan 8.240 nan 0.000 0.486 116 A N 2.120 124.947 122.820 0.012 0.000 2.606 116 A HA 0.792 5.113 4.320 0.002 0.000 0.293 116 A C -0.730 176.858 177.584 0.006 0.000 1.082 116 A CA -0.731 51.330 52.037 0.040 0.000 0.685 116 A CB 1.815 20.849 19.000 0.057 0.000 1.284 116 A HN 0.791 nan 8.150 nan 0.000 0.408 117 T N 0.804 115.380 114.554 0.037 0.000 2.893 117 T HA 0.720 5.071 4.350 0.002 0.000 0.293 117 T C -0.259 174.349 174.700 -0.154 0.000 1.027 117 T CA 0.171 62.200 62.100 -0.119 0.000 0.988 117 T CB 1.720 70.476 68.868 -0.187 0.000 1.043 117 T HN 1.527 nan 8.240 nan 0.000 0.461 118 A N 2.464 125.088 122.820 -0.327 0.000 2.317 118 A HA 0.827 5.147 4.320 0.002 0.000 0.327 118 A C -1.546 175.699 177.584 -0.565 0.000 1.178 118 A CA -0.552 51.285 52.037 -0.334 0.000 0.817 118 A CB 0.444 19.370 19.000 -0.123 0.000 1.189 118 A HN 0.783 nan 8.150 nan 0.000 0.489 119 Y N 0.192 120.339 120.300 -0.256 0.000 2.499 119 Y HA 0.642 5.193 4.550 0.001 0.000 0.347 119 Y C 0.413 176.204 175.900 -0.181 0.000 0.987 119 Y CA -0.487 57.469 58.100 -0.241 0.000 1.044 119 Y CB 2.349 40.618 38.460 -0.320 0.000 1.245 119 Y HN 0.863 nan 8.280 nan 0.000 0.461 120 A N 2.394 125.135 122.820 -0.131 0.000 2.350 120 A HA 0.841 5.162 4.320 0.002 0.000 0.324 120 A C -1.816 175.506 177.584 -0.437 0.000 1.118 120 A CA -0.573 51.354 52.037 -0.183 0.000 0.783 120 A CB 0.389 19.372 19.000 -0.027 0.000 1.236 120 A HN 0.553 nan 8.150 nan 0.000 0.457 121 F N 1.862 121.637 119.950 -0.291 0.000 2.403 121 F HA 0.532 5.059 4.527 0.001 0.000 0.355 121 F C 0.989 176.665 175.800 -0.207 0.000 1.119 121 F CA -0.360 57.527 58.000 -0.188 0.000 1.007 121 F CB 1.836 40.742 39.000 -0.157 0.000 1.194 121 F HN 0.807 nan 8.300 nan 0.000 0.443 122 R N 1.131 121.617 120.500 -0.023 0.000 1.634 122 R HA 0.183 4.524 4.340 0.002 0.000 0.119 122 R C 0.107 176.403 176.300 -0.007 0.000 1.930 122 R CA -0.267 55.809 56.100 -0.040 0.000 1.862 122 R CB 0.040 30.311 30.300 -0.048 0.000 1.272 122 R HN 0.473 nan 8.270 nan 0.000 0.535 123 D N 0.430 120.824 120.400 -0.009 0.000 2.977 123 D HA 0.131 4.772 4.640 0.002 0.000 0.241 123 D C 0.540 176.849 176.300 0.015 0.000 1.206 123 D CA 0.842 54.841 54.000 -0.001 0.000 0.902 123 D CB 0.401 41.197 40.800 -0.006 0.000 1.131 123 D HN 0.788 nan 8.370 nan 0.000 0.447 124 G N 1.102 109.928 108.800 0.044 0.000 2.284 124 G HA2 -0.270 3.691 3.960 0.002 0.000 0.230 124 G HA3 -0.270 3.691 3.960 0.002 0.000 0.230 124 G C 0.278 175.240 174.900 0.102 0.000 1.021 124 G CA -0.460 44.684 45.100 0.074 0.000 0.619 124 G HN 0.422 nan 8.290 nan 0.000 0.510 125 E N 1.429 121.651 120.200 0.036 0.000 2.316 125 E HA 0.394 4.745 4.350 0.002 0.000 0.275 125 E C 0.048 176.578 176.600 -0.117 0.000 1.029 125 E CA -0.193 56.197 56.400 -0.017 0.000 0.871 125 E CB 1.107 30.785 29.700 -0.037 0.000 1.022 125 E HN 0.472 nan 8.360 nan 0.000 0.418 126 E N 4.203 124.277 120.200 -0.210 0.000 2.200 126 E HA 0.120 4.471 4.350 0.002 0.000 0.283 126 E C -0.768 175.660 176.600 -0.288 0.000 1.015 126 E CA -0.683 55.388 56.400 -0.549 0.000 0.819 126 E CB 0.552 29.906 29.700 -0.576 0.000 1.081 126 E HN 0.313 nan 8.360 nan 0.000 0.397 127 R N 2.389 122.726 120.500 -0.272 0.000 2.686 127 R HA 0.516 4.857 4.340 0.002 0.000 0.286 127 R C -0.844 175.394 176.300 -0.103 0.000 0.969 127 R CA -0.937 55.087 56.100 -0.127 0.000 0.898 127 R CB 1.737 31.960 30.300 -0.128 0.000 1.183 127 R HN 0.493 nan 8.270 nan 0.000 0.456 128 A N 2.703 125.450 122.820 -0.122 0.000 2.363 128 A HA 0.426 4.747 4.320 0.002 0.000 0.270 128 A C 1.206 178.634 177.584 -0.261 0.000 1.121 128 A CA -0.508 51.290 52.037 -0.397 0.000 0.800 128 A CB -0.020 18.738 19.000 -0.403 0.000 1.052 128 A HN 0.918 nan 8.150 nan 0.000 0.493 129 I N -1.421 118.990 120.570 -0.265 0.000 4.456 129 I HA 0.645 4.816 4.170 0.002 0.000 0.329 129 I C 0.478 176.551 176.117 -0.073 0.000 1.313 129 I CA 0.359 61.591 61.300 -0.114 0.000 1.205 129 I CB 0.354 38.343 38.000 -0.019 0.000 1.179 129 I HN 0.606 nan 8.210 nan 0.000 0.419 130 A N 0.430 123.152 122.820 -0.164 0.000 2.605 130 A HA 0.718 5.039 4.320 0.002 0.000 0.294 130 A C -0.844 176.598 177.584 -0.236 0.000 1.062 130 A CA -0.290 51.635 52.037 -0.186 0.000 0.682 130 A CB 1.564 20.494 19.000 -0.117 0.000 1.278 130 A HN 0.070 nan 8.150 nan 0.000 0.410 131 T N 1.269 115.671 114.554 -0.253 0.000 2.893 131 T HA 0.702 5.052 4.350 0.002 0.000 0.293 131 T C -0.776 173.808 174.700 -0.193 0.000 1.027 131 T CA -0.353 61.632 62.100 -0.192 0.000 0.988 131 T CB 0.836 69.614 68.868 -0.150 0.000 1.043 131 T HN 1.084 nan 8.240 nan 0.000 0.461 132 M N 3.215 122.734 119.600 -0.135 0.000 2.518 132 M HA 0.632 5.113 4.480 0.002 0.000 0.300 132 M C -1.566 174.701 176.300 -0.054 0.000 1.175 132 M CA -0.352 54.875 55.300 -0.121 0.000 0.890 132 M CB 2.386 34.874 32.600 -0.187 0.000 1.710 132 M HN 0.591 nan 8.290 nan 0.000 0.453 133 T N 2.875 117.423 114.554 -0.011 0.000 2.841 133 T HA 0.845 5.196 4.350 0.002 0.000 0.285 133 T C -1.274 173.470 174.700 0.074 0.000 0.991 133 T CA -0.570 61.543 62.100 0.022 0.000 0.966 133 T CB 1.562 70.442 68.868 0.020 0.000 0.962 133 T HN 0.753 nan 8.240 nan 0.000 0.438 134 A N 2.333 125.197 122.820 0.074 0.000 2.454 134 A HA 0.856 5.177 4.320 0.002 0.000 0.302 134 A C -0.377 177.257 177.584 0.084 0.000 1.079 134 A CA -0.823 51.288 52.037 0.125 0.000 0.731 134 A CB 1.539 20.620 19.000 0.135 0.000 1.299 134 A HN 0.633 nan 8.150 nan 0.000 0.413 135 T N 1.906 116.511 114.554 0.085 0.000 2.770 135 T HA 0.592 4.943 4.350 0.002 0.000 0.283 135 T C -0.593 174.137 174.700 0.050 0.000 0.988 135 T CA 0.017 62.149 62.100 0.053 0.000 0.957 135 T CB 0.245 69.135 68.868 0.036 0.000 0.930 135 T HN 0.426 nan 8.240 nan 0.000 0.443 136 L N 2.988 124.237 121.223 0.043 0.000 2.333 136 L HA 0.718 5.059 4.340 0.002 0.000 0.269 136 L C -0.224 176.666 176.870 0.033 0.000 1.010 136 L CA -0.808 54.054 54.840 0.037 0.000 0.818 136 L CB 2.004 44.088 42.059 0.042 0.000 1.306 136 L HN 0.507 nan 8.230 nan 0.000 0.430 137 M N 1.585 121.201 119.600 0.027 0.000 2.535 137 M HA 0.780 5.261 4.480 0.002 0.000 0.314 137 M C -1.050 175.274 176.300 0.039 0.000 1.153 137 M CA -0.626 54.691 55.300 0.028 0.000 0.924 137 M CB 2.066 34.676 32.600 0.016 0.000 1.710 137 M HN 0.701 nan 8.290 nan 0.000 0.451 138 A N 5.304 128.153 122.820 0.048 0.000 2.252 138 A HA 0.566 4.887 4.320 0.002 0.000 0.309 138 A C -0.972 176.643 177.584 0.052 0.000 1.285 138 A CA -0.608 51.470 52.037 0.068 0.000 0.900 138 A CB -0.109 18.935 19.000 0.073 0.000 1.157 138 A HN 0.901 nan 8.150 nan 0.000 0.536 139 L N 4.870 126.125 121.223 0.054 0.000 2.328 139 L HA 0.256 4.597 4.340 0.002 0.000 0.280 139 L C -0.246 176.654 176.870 0.050 0.000 1.111 139 L CA -0.552 54.311 54.840 0.039 0.000 0.909 139 L CB -0.384 41.689 42.059 0.023 0.000 1.277 139 L HN 0.733 nan 8.230 nan 0.000 0.433 140 I N 0.149 120.746 120.570 0.045 0.000 2.764 140 I HA 0.903 5.074 4.170 0.002 0.000 0.294 140 I C 0.841 176.979 176.117 0.036 0.000 1.045 140 I CA -0.127 61.200 61.300 0.045 0.000 1.340 140 I CB 0.599 38.622 38.000 0.038 0.000 1.436 140 I HN 0.586 nan 8.210 nan 0.000 0.567 141 G N 0.000 108.822 108.800 0.036 0.000 5.446 141 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 141 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 141 G CA 0.000 45.117 45.100 0.029 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925