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 1uf9_1_B DATA FIRST_RESID 6 DATA SEQUENCE KHPIIIGITG NIGSGKSTVA ALLRSWGYPV LDLDALAARA RENKEEELKR DATA SEQUENCE LFPEAVVGGR LDRRALARLV FSDPERLKAL EAVVHPEVRR LLXEELSRLE DATA SEQUENCE APLVFLEIPL LFEKGWEGRL HGTLLVAAPL EERVRRVXAR SGLSREEVLA DATA SEQUENCE RERAQXPEEE KRKRATWVLE NTGSLEDLER ALKAVLAELT G 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.387 176.600 -0.356 0.000 0.988 6 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 6 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 7 H N 1.416 120.491 119.070 0.007 0.000 2.539 7 H HA 0.408 4.964 4.556 0.000 0.000 0.332 7 H C -2.271 173.056 175.328 -0.002 0.000 1.031 7 H CA -1.421 54.634 56.048 0.012 0.000 1.206 7 H CB 1.818 31.583 29.762 0.006 0.000 1.446 7 H HN 0.415 nan 8.280 nan 0.000 0.496 8 P HA 0.170 nan 4.420 nan 0.000 0.277 8 P C 0.191 177.534 177.300 0.072 0.000 1.240 8 P CA -0.570 62.575 63.100 0.075 0.000 0.798 8 P CB 1.592 33.338 31.700 0.076 0.000 0.979 9 I N 1.131 121.709 120.570 0.013 0.000 2.325 9 I HA 0.298 4.468 4.170 0.000 0.000 0.291 9 I C -0.868 175.340 176.117 0.151 0.000 1.019 9 I CA -0.812 60.500 61.300 0.019 0.000 1.302 9 I CB 0.198 38.166 38.000 -0.053 0.000 1.401 9 I HN 0.026 nan 8.210 nan 0.000 0.485 10 I N 8.692 129.518 120.570 0.427 0.000 2.331 10 I HA 0.356 4.527 4.170 0.000 0.000 0.292 10 I C 0.030 176.143 176.117 -0.008 0.000 0.998 10 I CA -0.261 61.090 61.300 0.085 0.000 1.267 10 I CB 1.045 39.071 38.000 0.043 0.000 1.386 10 I HN 0.446 nan 8.210 nan 0.000 0.476 11 I N 5.125 125.571 120.570 -0.208 0.000 2.441 11 I HA 0.491 4.661 4.170 0.000 0.000 0.295 11 I C 0.649 176.716 176.117 -0.083 0.000 0.994 11 I CA -0.476 60.730 61.300 -0.156 0.000 1.144 11 I CB 1.519 39.287 38.000 -0.387 0.000 1.314 11 I HN 0.612 nan 8.210 nan 0.000 0.445 12 G N 6.476 115.275 108.800 -0.002 0.000 2.348 12 G HA2 0.695 4.655 3.960 0.000 0.000 0.312 12 G HA3 0.695 4.655 3.960 0.000 0.000 0.312 12 G C -0.582 174.317 174.900 -0.001 0.000 1.126 12 G CA -0.398 44.669 45.100 -0.055 0.000 0.865 12 G HN 0.471 nan 8.290 nan 0.000 0.474 13 I N 1.121 121.680 120.570 -0.019 0.000 2.404 13 I HA 0.585 4.755 4.170 0.000 0.000 0.293 13 I C 0.229 176.285 176.117 -0.101 0.000 0.992 13 I CA -0.462 60.837 61.300 -0.002 0.000 1.149 13 I CB 2.416 40.430 38.000 0.023 0.000 1.315 13 I HN 0.511 nan 8.210 nan 0.000 0.446 14 T N 3.182 117.676 114.554 -0.100 0.000 2.769 14 T HA 0.805 5.155 4.350 0.000 0.000 0.306 14 T C -1.056 173.610 174.700 -0.058 0.000 1.400 14 T CA -0.384 61.640 62.100 -0.127 0.000 1.007 14 T CB 2.025 70.745 68.868 -0.247 0.000 1.392 14 T HN 0.992 nan 8.240 nan 0.000 0.500 15 G N 1.763 110.540 108.800 -0.038 0.000 2.368 15 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 15 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 15 G C -1.523 173.383 174.900 0.010 0.000 1.467 15 G CA -0.771 44.334 45.100 0.008 0.000 0.804 15 G HN 0.734 nan 8.290 nan 0.000 0.535 16 N N -0.722 117.995 118.700 0.027 0.000 2.322 16 N HA 0.424 5.164 4.740 0.000 0.000 0.270 16 N C 0.875 176.388 175.510 0.006 0.000 1.286 16 N CA -0.628 52.435 53.050 0.022 0.000 0.948 16 N CB 0.272 38.778 38.487 0.031 0.000 1.164 16 N HN 0.360 nan 8.380 nan 0.000 0.551 17 I N 0.572 121.143 120.570 0.002 0.000 2.752 17 I HA 0.022 4.192 4.170 0.000 0.000 0.287 17 I C 1.718 177.832 176.117 -0.006 0.000 1.188 17 I CA 0.811 62.107 61.300 -0.006 0.000 1.427 17 I CB -0.598 37.397 38.000 -0.008 0.000 1.365 17 I HN 0.803 nan 8.210 nan 0.000 0.585 18 G N 4.149 112.942 108.800 -0.011 0.000 2.184 18 G HA2 -0.355 3.606 3.960 0.000 0.000 0.264 18 G HA3 -0.355 3.606 3.960 0.000 0.000 0.264 18 G C 1.204 176.098 174.900 -0.009 0.000 0.975 18 G CA 1.062 46.155 45.100 -0.011 0.000 0.642 18 G HN 0.748 nan 8.290 nan 0.000 0.536 19 S N -0.399 115.297 115.700 -0.008 0.000 2.359 19 S HA 0.217 4.687 4.470 0.000 0.000 0.222 19 S C 2.591 177.183 174.600 -0.014 0.000 1.038 19 S CA 2.385 60.581 58.200 -0.005 0.000 1.051 19 S CB -0.576 62.622 63.200 -0.004 0.000 0.944 19 S HN 2.506 nan 8.310 nan 0.000 0.433 20 G N 1.523 110.309 108.800 -0.025 0.000 2.192 20 G HA2 -0.243 3.717 3.960 0.000 0.000 0.193 20 G HA3 -0.243 3.717 3.960 0.000 0.000 0.193 20 G C 0.709 175.580 174.900 -0.048 0.000 0.999 20 G CA 0.495 45.574 45.100 -0.035 0.000 0.659 20 G HN 0.793 nan 8.290 nan 0.000 0.503 21 K N 0.756 121.130 120.400 -0.044 0.000 2.293 21 K HA -0.073 4.248 4.320 0.000 0.000 0.204 21 K C 2.120 178.674 176.600 -0.078 0.000 1.045 21 K CA 1.973 58.225 56.287 -0.057 0.000 0.933 21 K CB -0.376 32.094 32.500 -0.049 0.000 0.736 21 K HN 0.258 nan 8.250 nan 0.000 0.463 22 S N 0.957 116.614 115.700 -0.072 0.000 2.370 22 S HA -0.133 4.337 4.470 0.000 0.000 0.226 22 S C 1.917 176.454 174.600 -0.103 0.000 1.033 22 S CA 1.851 60.002 58.200 -0.081 0.000 1.011 22 S CB -0.487 62.673 63.200 -0.067 0.000 0.852 22 S HN 0.477 nan 8.310 nan 0.000 0.457 23 T N 1.824 116.317 114.554 -0.102 0.000 2.759 23 T HA -0.052 4.298 4.350 0.000 0.000 0.269 23 T C 1.845 176.438 174.700 -0.178 0.000 1.042 23 T CA 1.012 63.036 62.100 -0.127 0.000 1.140 23 T CB -0.298 68.508 68.868 -0.103 0.000 0.864 23 T HN 0.168 nan 8.240 nan 0.000 0.455 24 V N 1.256 121.071 119.914 -0.165 0.000 2.453 24 V HA -0.102 4.019 4.120 0.000 0.000 0.247 24 V C 2.759 178.693 176.094 -0.266 0.000 1.048 24 V CA 1.576 63.748 62.300 -0.213 0.000 1.049 24 V CB -0.978 30.751 31.823 -0.157 0.000 0.672 24 V HN 0.507 nan 8.190 nan 0.000 0.457 25 A N 0.045 122.741 122.820 -0.207 0.000 1.873 25 A HA -0.101 4.219 4.320 0.000 0.000 0.215 25 A C 2.444 179.903 177.584 -0.208 0.000 1.186 25 A CA 1.960 53.876 52.037 -0.202 0.000 0.616 25 A CB -0.863 18.058 19.000 -0.131 0.000 0.823 25 A HN 0.555 nan 8.150 nan 0.000 0.442 26 A N -0.431 122.274 122.820 -0.192 0.000 1.948 26 A HA -0.121 4.199 4.320 0.000 0.000 0.220 26 A C 2.219 179.624 177.584 -0.298 0.000 1.177 26 A CA 1.609 53.529 52.037 -0.195 0.000 0.636 26 A CB -0.607 18.294 19.000 -0.165 0.000 0.815 26 A HN 0.498 nan 8.150 nan 0.000 0.449 27 L N -0.728 120.249 121.223 -0.411 0.000 2.027 27 L HA -0.152 4.188 4.340 0.000 0.000 0.206 27 L C 2.548 178.925 176.870 -0.821 0.000 1.074 27 L CA 1.198 55.591 54.840 -0.744 0.000 0.745 27 L CB -0.292 41.283 42.059 -0.807 0.000 0.898 27 L HN 0.418 nan 8.230 nan 0.000 0.433 28 L N -1.149 119.796 121.223 -0.464 0.000 2.093 28 L HA -0.175 4.165 4.340 0.000 0.000 0.208 28 L C 2.861 179.751 176.870 0.034 0.000 1.085 28 L CA 0.759 55.517 54.840 -0.137 0.000 0.755 28 L CB -0.600 41.212 42.059 -0.412 0.000 0.904 28 L HN 0.272 nan 8.230 nan 0.000 0.435 29 R N -0.104 120.337 120.500 -0.099 0.000 2.070 29 R HA -0.118 4.222 4.340 0.000 0.000 0.233 29 R C 2.435 178.708 176.300 -0.046 0.000 1.137 29 R CA 1.587 57.662 56.100 -0.042 0.000 0.945 29 R CB -0.858 29.397 30.300 -0.076 0.000 0.845 29 R HN 0.265 nan 8.270 nan 0.000 0.430 30 S N -0.002 115.607 115.700 -0.151 0.000 2.374 30 S HA -0.148 4.322 4.470 0.000 0.000 0.227 30 S C 1.314 175.929 174.600 0.024 0.000 1.037 30 S CA 1.110 59.230 58.200 -0.133 0.000 1.024 30 S CB -0.185 62.845 63.200 -0.283 0.000 0.861 30 S HN 0.427 nan 8.310 nan 0.000 0.456 31 W N 0.964 122.263 121.300 -0.001 0.000 3.077 31 W HA 0.379 5.039 4.660 0.000 0.000 0.245 31 W C 1.452 177.865 176.519 -0.177 0.000 1.316 31 W CA 0.376 57.705 57.345 -0.028 0.000 1.537 31 W CB -1.476 28.039 29.460 0.092 0.000 1.131 31 W HN 0.448 nan 8.180 nan 0.000 0.695 32 G N 0.253 109.082 108.800 0.049 0.000 2.255 32 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 32 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 32 G C -0.731 174.032 174.900 -0.228 0.000 1.083 32 G CA -0.559 44.478 45.100 -0.105 0.000 0.826 32 G HN 0.258 nan 8.290 nan 0.000 0.493 33 Y N -0.569 119.785 120.300 0.090 0.000 2.429 33 Y HA 0.559 5.109 4.550 0.000 0.000 0.342 33 Y C -2.030 173.934 175.900 0.108 0.000 1.004 33 Y CA -2.524 55.650 58.100 0.124 0.000 1.075 33 Y CB 2.221 40.773 38.460 0.153 0.000 1.214 33 Y HN 0.046 nan 8.280 nan 0.000 0.455 34 P HA 0.205 nan 4.420 nan 0.000 0.276 34 P C -1.168 176.281 177.300 0.248 0.000 1.235 34 P CA -0.168 63.051 63.100 0.200 0.000 0.772 34 P CB 0.934 32.729 31.700 0.158 0.000 0.871 35 V N 4.970 124.979 119.914 0.158 0.000 2.462 35 V HA 0.251 4.371 4.120 0.000 0.000 0.288 35 V C -0.025 176.111 176.094 0.069 0.000 1.020 35 V CA -0.521 61.865 62.300 0.144 0.000 0.857 35 V CB 1.282 33.142 31.823 0.062 0.000 1.013 35 V HN 0.384 nan 8.190 nan 0.000 0.431 36 L N 3.030 124.288 121.223 0.058 0.000 2.350 36 L HA 0.571 4.912 4.340 0.000 0.000 0.275 36 L C -0.171 176.685 176.870 -0.023 0.000 1.099 36 L CA -0.332 54.518 54.840 0.017 0.000 0.808 36 L CB 1.224 43.294 42.059 0.019 0.000 1.149 36 L HN 0.522 nan 8.230 nan 0.000 0.442 37 D N 2.435 122.817 120.400 -0.030 0.000 2.412 37 D HA 0.157 4.797 4.640 0.000 0.000 0.224 37 D C 0.885 177.147 176.300 -0.063 0.000 1.093 37 D CA -0.438 53.530 54.000 -0.054 0.000 0.850 37 D CB 1.133 41.907 40.800 -0.042 0.000 1.046 37 D HN 0.283 nan 8.370 nan 0.000 0.507 38 L N 2.986 124.144 121.223 -0.108 0.000 2.127 38 L HA -0.135 4.206 4.340 0.000 0.000 0.211 38 L C 1.335 178.169 176.870 -0.061 0.000 1.089 38 L CA 1.456 56.232 54.840 -0.105 0.000 0.757 38 L CB -0.529 41.394 42.059 -0.227 0.000 0.899 38 L HN 0.504 nan 8.230 nan 0.000 0.434 39 D N -0.271 120.092 120.400 -0.061 0.000 2.144 39 D HA -0.122 4.518 4.640 0.000 0.000 0.199 39 D C 2.200 178.487 176.300 -0.022 0.000 0.984 39 D CA 1.409 55.388 54.000 -0.034 0.000 0.834 39 D CB 0.217 40.997 40.800 -0.033 0.000 0.955 39 D HN 0.281 nan 8.370 nan 0.000 0.465 40 A N 0.591 123.396 122.820 -0.024 0.000 1.930 40 A HA -0.095 4.225 4.320 0.000 0.000 0.217 40 A C 2.403 179.982 177.584 -0.008 0.000 1.175 40 A CA 0.752 52.780 52.037 -0.014 0.000 0.627 40 A CB -0.674 18.317 19.000 -0.015 0.000 0.815 40 A HN 0.199 nan 8.150 nan 0.000 0.443 41 L N -0.831 120.387 121.223 -0.009 0.000 2.046 41 L HA -0.205 4.135 4.340 0.000 0.000 0.208 41 L C 3.118 179.988 176.870 -0.001 0.000 1.077 41 L CA 1.105 55.946 54.840 0.002 0.000 0.747 41 L CB -0.608 41.457 42.059 0.011 0.000 0.896 41 L HN 0.454 nan 8.230 nan 0.000 0.432 42 A N 0.082 122.895 122.820 -0.011 0.000 1.902 42 A HA -0.170 4.150 4.320 0.000 0.000 0.217 42 A C 2.549 180.130 177.584 -0.005 0.000 1.181 42 A CA 1.717 53.743 52.037 -0.020 0.000 0.623 42 A CB -0.698 18.285 19.000 -0.027 0.000 0.818 42 A HN 0.401 nan 8.150 nan 0.000 0.443 43 A N -0.080 122.739 122.820 -0.001 0.000 1.908 43 A HA -0.197 4.123 4.320 0.000 0.000 0.218 43 A C 2.272 179.859 177.584 0.006 0.000 1.181 43 A CA 1.707 53.746 52.037 0.004 0.000 0.627 43 A CB -0.454 18.547 19.000 0.002 0.000 0.818 43 A HN 0.581 nan 8.150 nan 0.000 0.445 44 R N -0.634 119.869 120.500 0.005 0.000 2.062 44 R HA 0.044 4.384 4.340 0.000 0.000 0.229 44 R C 2.568 178.875 176.300 0.012 0.000 1.128 44 R CA 1.061 57.166 56.100 0.009 0.000 0.960 44 R CB -0.540 29.766 30.300 0.009 0.000 0.855 44 R HN 0.483 nan 8.270 nan 0.000 0.432 45 A N 1.574 124.401 122.820 0.012 0.000 1.873 45 A HA -0.268 4.052 4.320 0.000 0.000 0.218 45 A C 2.163 179.759 177.584 0.020 0.000 1.193 45 A CA 1.869 53.916 52.037 0.016 0.000 0.629 45 A CB -0.573 18.433 19.000 0.010 0.000 0.826 45 A HN 0.216 nan 8.150 nan 0.000 0.447 46 R N -0.355 120.155 120.500 0.016 0.000 2.170 46 R HA -0.186 4.154 4.340 0.000 0.000 0.242 46 R C 2.141 178.454 176.300 0.022 0.000 1.145 46 R CA 1.891 58.003 56.100 0.020 0.000 0.984 46 R CB -0.217 30.090 30.300 0.012 0.000 0.869 46 R HN 0.787 nan 8.270 nan 0.000 0.455 47 E N -0.593 119.618 120.200 0.018 0.000 2.086 47 E HA -0.108 4.242 4.350 0.000 0.000 0.190 47 E C 1.191 177.803 176.600 0.020 0.000 0.975 47 E CA 0.738 57.148 56.400 0.018 0.000 0.813 47 E CB 0.086 29.794 29.700 0.014 0.000 0.768 47 E HN 0.357 nan 8.360 nan 0.000 0.457 48 N N 1.026 119.738 118.700 0.020 0.000 2.289 48 N HA -0.102 4.638 4.740 0.000 0.000 0.184 48 N C 0.378 175.902 175.510 0.024 0.000 1.016 48 N CA 0.989 54.051 53.050 0.021 0.000 0.872 48 N CB 0.068 38.567 38.487 0.020 0.000 0.973 48 N HN 0.109 nan 8.380 nan 0.000 0.433 49 K N 0.945 121.363 120.400 0.030 0.000 3.095 49 K HA 0.111 4.432 4.320 0.000 0.000 0.220 49 K C 0.755 177.381 176.600 0.044 0.000 1.216 49 K CA -0.112 56.196 56.287 0.036 0.000 1.167 49 K CB 0.746 33.271 32.500 0.042 0.000 1.199 49 K HN 0.220 nan 8.250 nan 0.000 0.458 50 E N 1.958 122.180 120.200 0.038 0.000 2.028 50 E HA -0.203 4.147 4.350 0.000 0.000 0.190 50 E C 1.823 178.451 176.600 0.046 0.000 0.984 50 E CA 1.212 57.638 56.400 0.043 0.000 0.800 50 E CB 0.267 29.986 29.700 0.033 0.000 0.758 50 E HN 0.337 nan 8.360 nan 0.000 0.448 51 E N 1.479 121.699 120.200 0.034 0.000 2.108 51 E HA -0.317 4.033 4.350 0.000 0.000 0.203 51 E C 1.714 178.332 176.600 0.030 0.000 1.022 51 E CA 1.781 58.198 56.400 0.028 0.000 0.823 51 E CB -0.568 29.144 29.700 0.020 0.000 0.744 51 E HN 0.450 nan 8.360 nan 0.000 0.456 52 E N 0.639 120.858 120.200 0.032 0.000 2.015 52 E HA -0.077 4.273 4.350 0.000 0.000 0.191 52 E C 2.563 179.190 176.600 0.045 0.000 0.991 52 E CA 1.165 57.581 56.400 0.027 0.000 0.802 52 E CB -0.230 29.486 29.700 0.028 0.000 0.759 52 E HN 0.294 nan 8.360 nan 0.000 0.447 53 L N 0.993 122.272 121.223 0.094 0.000 2.197 53 L HA -0.264 4.076 4.340 0.000 0.000 0.215 53 L C 2.416 179.409 176.870 0.205 0.000 1.095 53 L CA 1.319 56.279 54.840 0.200 0.000 0.764 53 L CB -0.415 41.762 42.059 0.198 0.000 0.897 53 L HN 0.084 nan 8.230 nan 0.000 0.436 54 K N -0.418 120.048 120.400 0.110 0.000 2.211 54 K HA -0.114 4.206 4.320 0.000 0.000 0.203 54 K C 2.235 178.859 176.600 0.041 0.000 1.050 54 K CA 0.921 57.261 56.287 0.088 0.000 0.945 54 K CB -0.018 32.515 32.500 0.054 0.000 0.732 54 K HN 0.356 nan 8.250 nan 0.000 0.451 55 R N 0.134 120.633 120.500 -0.001 0.000 2.075 55 R HA -0.023 4.317 4.340 0.000 0.000 0.226 55 R C 1.830 178.045 176.300 -0.142 0.000 1.114 55 R CA 0.766 56.835 56.100 -0.051 0.000 0.972 55 R CB -0.178 30.093 30.300 -0.049 0.000 0.869 55 R HN 0.036 nan 8.270 nan 0.000 0.437 56 L N -0.504 120.571 121.223 -0.246 0.000 2.478 56 L HA 0.024 4.364 4.340 0.000 0.000 0.223 56 L C 0.268 176.494 176.870 -1.072 0.000 1.140 56 L CA 1.413 55.877 54.840 -0.627 0.000 0.842 56 L CB 0.079 41.694 42.059 -0.739 0.000 0.953 56 L HN 0.046 nan 8.230 nan 0.000 0.452 57 F N -0.916 119.030 119.950 -0.008 0.000 2.541 57 F HA 0.290 4.817 4.527 0.000 0.000 0.368 57 F C -1.492 174.307 175.800 -0.002 0.000 1.530 57 F CA -1.090 56.906 58.000 -0.007 0.000 1.102 57 F CB 0.424 39.418 39.000 -0.010 0.000 1.382 57 F HN -0.110 nan 8.300 nan 0.000 0.541 58 P HA -0.187 nan 4.420 nan 0.000 0.223 58 P C 0.144 177.483 177.300 0.066 0.000 1.144 58 P CA 1.390 64.522 63.100 0.054 0.000 0.783 58 P CB 0.126 31.834 31.700 0.013 0.000 0.771 59 E N -0.386 119.868 120.200 0.090 0.000 2.335 59 E HA 0.391 4.741 4.350 0.000 0.000 0.191 59 E C 1.134 177.783 176.600 0.082 0.000 1.077 59 E CA -0.038 56.407 56.400 0.076 0.000 1.010 59 E CB -0.111 29.633 29.700 0.074 0.000 1.141 59 E HN 0.190 nan 8.360 nan 0.000 0.452 60 A N 0.076 122.950 122.820 0.091 0.000 2.704 60 A HA 0.201 4.521 4.320 0.000 0.000 0.260 60 A C 0.209 177.827 177.584 0.056 0.000 1.144 60 A CA -0.350 51.729 52.037 0.069 0.000 0.985 60 A CB 0.666 19.711 19.000 0.075 0.000 1.256 60 A HN 0.114 nan 8.150 nan 0.000 0.598 61 V N 2.002 121.950 119.914 0.056 0.000 2.184 61 V HA 0.194 4.314 4.120 0.000 0.000 0.262 61 V C -0.191 175.922 176.094 0.031 0.000 1.209 61 V CA -0.233 62.093 62.300 0.043 0.000 1.070 61 V CB 0.539 32.388 31.823 0.043 0.000 1.244 61 V HN 0.168 nan 8.190 nan 0.000 0.477 62 V N 3.409 123.339 119.914 0.026 0.000 2.322 62 V HA 0.647 4.767 4.120 0.000 0.000 0.258 62 V C 1.133 177.237 176.094 0.017 0.000 1.074 62 V CA 0.550 62.862 62.300 0.020 0.000 0.909 62 V CB 0.373 32.206 31.823 0.018 0.000 1.090 62 V HN 1.027 nan 8.190 nan 0.000 0.486 63 G N 3.726 112.535 108.800 0.016 0.000 2.526 63 G HA2 0.147 4.107 3.960 0.000 0.000 0.225 63 G HA3 0.147 4.107 3.960 0.000 0.000 0.225 63 G C 0.681 175.590 174.900 0.014 0.000 1.120 63 G CA -0.268 44.840 45.100 0.014 0.000 0.904 63 G HN 1.895 nan 8.290 nan 0.000 0.498 64 G N -0.533 108.276 108.800 0.016 0.000 2.421 64 G HA2 0.005 3.965 3.960 0.000 0.000 0.300 64 G HA3 0.005 3.965 3.960 0.000 0.000 0.300 64 G C 0.345 175.256 174.900 0.018 0.000 0.974 64 G CA 1.643 46.753 45.100 0.016 0.000 1.062 64 G HN 1.701 nan 8.290 nan 0.000 0.514 65 R N -0.893 119.619 120.500 0.021 0.000 2.664 65 R HA 0.385 4.725 4.340 0.000 0.000 0.260 65 R C -1.482 174.834 176.300 0.026 0.000 1.062 65 R CA -1.103 55.010 56.100 0.022 0.000 0.902 65 R CB 0.659 30.969 30.300 0.017 0.000 1.258 65 R HN 0.489 nan 8.270 nan 0.000 0.465 66 L N 3.136 124.376 121.223 0.029 0.000 2.361 66 L HA 0.308 4.648 4.340 0.000 0.000 0.278 66 L C -0.531 176.351 176.870 0.020 0.000 1.113 66 L CA 0.354 55.214 54.840 0.033 0.000 0.849 66 L CB 0.600 42.683 42.059 0.040 0.000 1.155 66 L HN 0.567 nan 8.230 nan 0.000 0.452 67 D N 3.428 123.838 120.400 0.017 0.000 2.347 67 D HA 0.173 4.813 4.640 0.000 0.000 0.235 67 D C 1.215 177.513 176.300 -0.003 0.000 1.149 67 D CA -0.160 53.846 54.000 0.009 0.000 0.850 67 D CB 0.836 41.644 40.800 0.012 0.000 1.061 67 D HN 0.563 nan 8.370 nan 0.000 0.487 68 R N 3.759 124.258 120.500 -0.001 0.000 2.096 68 R HA -0.217 4.124 4.340 0.000 0.000 0.240 68 R C 1.532 177.835 176.300 0.004 0.000 1.139 68 R CA 1.508 57.607 56.100 -0.002 0.000 0.952 68 R CB 0.096 30.401 30.300 0.008 0.000 0.854 68 R HN 0.476 nan 8.270 nan 0.000 0.436 69 R N -0.027 120.478 120.500 0.009 0.000 2.083 69 R HA -0.113 4.227 4.340 0.000 0.000 0.237 69 R C 2.465 178.773 176.300 0.013 0.000 1.137 69 R CA 1.586 57.695 56.100 0.015 0.000 0.951 69 R CB -0.494 29.812 30.300 0.011 0.000 0.851 69 R HN 0.311 nan 8.270 nan 0.000 0.434 70 A N 1.858 124.680 122.820 0.003 0.000 1.858 70 A HA -0.149 4.171 4.320 0.000 0.000 0.216 70 A C 2.142 179.706 177.584 -0.033 0.000 1.190 70 A CA 1.086 53.123 52.037 0.000 0.000 0.617 70 A CB -0.744 18.261 19.000 0.009 0.000 0.827 70 A HN 0.263 nan 8.150 nan 0.000 0.443 71 L N -0.180 120.995 121.223 -0.079 0.000 2.013 71 L HA -0.233 4.107 4.340 0.000 0.000 0.212 71 L C 2.700 179.453 176.870 -0.194 0.000 1.073 71 L CA 2.719 57.424 54.840 -0.225 0.000 0.753 71 L CB -1.456 40.459 42.059 -0.240 0.000 0.890 71 L HN 0.444 nan 8.230 nan 0.000 0.432 72 A N 0.520 123.316 122.820 -0.040 0.000 1.859 72 A HA -0.280 4.040 4.320 0.000 0.000 0.217 72 A C 2.264 179.967 177.584 0.199 0.000 1.198 72 A CA 2.174 54.299 52.037 0.147 0.000 0.629 72 A CB -0.575 18.527 19.000 0.171 0.000 0.830 72 A HN 0.576 nan 8.150 nan 0.000 0.446 73 R N -1.073 119.487 120.500 0.099 0.000 2.096 73 R HA -0.130 4.210 4.340 0.000 0.000 0.229 73 R C 2.122 178.458 176.300 0.059 0.000 1.134 73 R CA 1.412 57.567 56.100 0.092 0.000 0.917 73 R CB -1.149 29.181 30.300 0.050 0.000 0.832 73 R HN 0.441 nan 8.270 nan 0.000 0.430 74 L N 1.432 122.659 121.223 0.006 0.000 2.085 74 L HA -0.238 4.102 4.340 0.000 0.000 0.218 74 L C 2.063 178.903 176.870 -0.049 0.000 1.080 74 L CA 1.754 56.590 54.840 -0.007 0.000 0.776 74 L CB -0.400 41.650 42.059 -0.014 0.000 0.891 74 L HN 0.073 nan 8.230 nan 0.000 0.437 75 V N -1.532 118.268 119.914 -0.190 0.000 2.331 75 V HA -0.138 3.982 4.120 0.000 0.000 0.242 75 V C 1.604 177.564 176.094 -0.224 0.000 1.034 75 V CA 1.088 63.208 62.300 -0.300 0.000 1.027 75 V CB -0.622 30.840 31.823 -0.603 0.000 0.667 75 V HN 0.272 nan 8.190 nan 0.000 0.457 76 F N 0.515 120.441 119.950 -0.041 0.000 2.743 76 F HA 0.136 4.663 4.527 0.000 0.000 0.298 76 F C 1.742 177.540 175.800 -0.002 0.000 1.287 76 F CA 0.733 58.725 58.000 -0.014 0.000 1.436 76 F CB -0.413 38.576 39.000 -0.018 0.000 1.099 76 F HN 0.060 nan 8.300 nan 0.000 0.516 77 S N -0.833 114.934 115.700 0.112 0.000 3.186 77 S HA 0.051 4.521 4.470 0.000 0.000 0.253 77 S C -0.019 174.620 174.600 0.064 0.000 1.071 77 S CA -0.132 58.119 58.200 0.086 0.000 0.796 77 S CB 0.152 63.391 63.200 0.066 0.000 0.818 77 S HN 0.388 nan 8.310 nan 0.000 0.498 78 D N 0.776 121.206 120.400 0.050 0.000 2.549 78 D HA 0.366 5.006 4.640 0.000 0.000 0.251 78 D C -2.571 173.749 176.300 0.035 0.000 1.153 78 D CA -1.559 52.467 54.000 0.043 0.000 0.861 78 D CB 1.555 42.381 40.800 0.043 0.000 1.207 78 D HN -0.008 nan 8.370 nan 0.000 0.543 79 P HA -0.187 nan 4.420 nan 0.000 0.218 79 P C 1.193 178.503 177.300 0.017 0.000 1.146 79 P CA 1.106 64.219 63.100 0.021 0.000 0.820 79 P CB 0.449 32.164 31.700 0.025 0.000 0.778 80 E N -0.517 119.697 120.200 0.023 0.000 2.072 80 E HA -0.175 4.175 4.350 0.000 0.000 0.191 80 E C 2.026 178.647 176.600 0.035 0.000 0.985 80 E CA 0.881 57.293 56.400 0.019 0.000 0.801 80 E CB -0.005 29.703 29.700 0.014 0.000 0.750 80 E HN 0.194 nan 8.360 nan 0.000 0.452 81 R N 0.218 120.761 120.500 0.071 0.000 2.093 81 R HA -0.028 4.312 4.340 0.000 0.000 0.224 81 R C 2.643 179.060 176.300 0.195 0.000 1.101 81 R CA 0.613 56.809 56.100 0.160 0.000 0.979 81 R CB -0.367 30.106 30.300 0.288 0.000 0.877 81 R HN 0.230 nan 8.270 nan 0.000 0.441 82 L N 1.658 122.918 121.223 0.063 0.000 2.043 82 L HA -0.228 4.112 4.340 0.000 0.000 0.212 82 L C 2.178 179.054 176.870 0.011 0.000 1.075 82 L CA 1.710 56.528 54.840 -0.036 0.000 0.752 82 L CB -0.123 41.869 42.059 -0.113 0.000 0.891 82 L HN 0.083 nan 8.230 nan 0.000 0.432 83 K N -0.443 119.967 120.400 0.015 0.000 2.057 83 K HA -0.149 4.171 4.320 0.000 0.000 0.207 83 K C 2.052 178.663 176.600 0.019 0.000 1.049 83 K CA 1.292 57.577 56.287 -0.004 0.000 0.931 83 K CB -0.224 32.265 32.500 -0.017 0.000 0.714 83 K HN 0.514 nan 8.250 nan 0.000 0.440 84 A N 1.475 124.325 122.820 0.049 0.000 2.015 84 A HA -0.123 4.197 4.320 0.000 0.000 0.219 84 A C 2.021 179.672 177.584 0.112 0.000 1.163 84 A CA 0.903 52.965 52.037 0.041 0.000 0.646 84 A CB -0.413 18.576 19.000 -0.018 0.000 0.806 84 A HN 0.300 nan 8.150 nan 0.000 0.448 85 L N -0.339 121.016 121.223 0.221 0.000 1.973 85 L HA -0.190 4.151 4.340 0.000 0.000 0.208 85 L C 2.547 179.508 176.870 0.151 0.000 1.073 85 L CA 2.063 57.059 54.840 0.259 0.000 0.746 85 L CB -0.515 41.626 42.059 0.136 0.000 0.891 85 L HN 0.502 nan 8.230 nan 0.000 0.433 86 E N 0.252 120.526 120.200 0.124 0.000 2.049 86 E HA -0.296 4.055 4.350 0.000 0.000 0.198 86 E C 2.106 178.801 176.600 0.158 0.000 1.007 86 E CA 1.290 57.822 56.400 0.219 0.000 0.809 86 E CB -0.400 29.335 29.700 0.059 0.000 0.749 86 E HN 0.668 nan 8.360 nan 0.000 0.450 87 A N 0.879 123.726 122.820 0.045 0.000 2.093 87 A HA -0.185 4.136 4.320 0.000 0.000 0.222 87 A C 2.371 179.987 177.584 0.053 0.000 1.162 87 A CA 1.482 53.532 52.037 0.021 0.000 0.655 87 A CB -0.367 18.631 19.000 -0.003 0.000 0.805 87 A HN 0.154 nan 8.150 nan 0.000 0.461 88 V N -1.795 118.166 119.914 0.079 0.000 2.788 88 V HA -0.064 4.056 4.120 0.000 0.000 0.241 88 V C 2.412 178.558 176.094 0.087 0.000 1.083 88 V CA 1.219 63.561 62.300 0.071 0.000 1.103 88 V CB 0.144 32.010 31.823 0.070 0.000 0.800 88 V HN 0.320 nan 8.190 nan 0.000 0.476 89 V N -0.257 119.725 119.914 0.114 0.000 2.255 89 V HA -0.226 3.895 4.120 0.000 0.000 0.243 89 V C 2.326 178.476 176.094 0.094 0.000 1.038 89 V CA 2.225 64.581 62.300 0.093 0.000 1.008 89 V CB -0.772 31.101 31.823 0.083 0.000 0.645 89 V HN 0.563 nan 8.190 nan 0.000 0.449 90 H N 0.714 119.805 119.070 0.035 0.000 2.267 90 H HA -0.144 4.412 4.556 0.000 0.000 0.291 90 H C -0.048 175.294 175.328 0.023 0.000 1.094 90 H CA 2.964 59.032 56.048 0.033 0.000 1.227 90 H CB -1.765 28.004 29.762 0.012 0.000 1.351 90 H HN 0.406 nan 8.280 nan 0.000 0.483 91 P HA -0.223 nan 4.420 nan 0.000 0.215 91 P C 1.445 178.777 177.300 0.054 0.000 1.157 91 P CA 2.104 65.247 63.100 0.072 0.000 0.874 91 P CB 0.128 31.859 31.700 0.051 0.000 0.790 92 E N 0.430 120.661 120.200 0.051 0.000 2.097 92 E HA -0.145 4.205 4.350 0.000 0.000 0.196 92 E C 1.948 178.570 176.600 0.037 0.000 1.000 92 E CA 1.288 57.712 56.400 0.039 0.000 0.804 92 E CB -1.347 28.375 29.700 0.036 0.000 0.740 92 E HN -0.029 nan 8.360 nan 0.000 0.454 93 V N 1.055 120.989 119.914 0.032 0.000 2.469 93 V HA -0.241 3.879 4.120 0.000 0.000 0.251 93 V C 2.401 178.537 176.094 0.069 0.000 1.064 93 V CA 2.191 64.512 62.300 0.034 0.000 1.066 93 V CB -0.533 31.286 31.823 -0.007 0.000 0.667 93 V HN 0.286 nan 8.190 nan 0.000 0.461 94 R N -0.747 119.792 120.500 0.065 0.000 2.127 94 R HA 0.032 4.372 4.340 0.000 0.000 0.217 94 R C 2.465 178.799 176.300 0.058 0.000 1.074 94 R CA 0.322 56.464 56.100 0.071 0.000 0.991 94 R CB -0.358 29.965 30.300 0.037 0.000 0.895 94 R HN 0.327 nan 8.270 nan 0.000 0.450 95 R N 1.434 121.961 120.500 0.045 0.000 2.091 95 R HA -0.085 4.256 4.340 0.000 0.000 0.238 95 R C 2.182 178.506 176.300 0.040 0.000 1.136 95 R CA 1.327 57.450 56.100 0.038 0.000 0.959 95 R CB -0.378 29.941 30.300 0.032 0.000 0.856 95 R HN 0.221 nan 8.270 nan 0.000 0.437 96 L N 0.683 121.932 121.223 0.043 0.000 2.072 96 L HA -0.119 4.221 4.340 0.000 0.000 0.205 96 L C 1.563 178.462 176.870 0.049 0.000 1.079 96 L CA 0.066 54.931 54.840 0.040 0.000 0.752 96 L CB -0.485 41.596 42.059 0.035 0.000 0.906 96 L HN 0.135 nan 8.230 nan 0.000 0.436 100 E N 1.423 121.645 120.200 0.037 0.000 2.058 100 E HA -0.143 4.207 4.350 0.000 0.000 0.194 100 E C 2.206 178.831 176.600 0.041 0.000 0.997 100 E CA 1.257 57.679 56.400 0.037 0.000 0.801 100 E CB -0.152 29.571 29.700 0.038 0.000 0.746 100 E HN 0.368 nan 8.360 nan 0.000 0.450 101 L N 0.569 121.821 121.223 0.049 0.000 2.191 101 L HA -0.146 4.194 4.340 0.000 0.000 0.212 101 L C 2.603 179.498 176.870 0.041 0.000 1.103 101 L CA 1.005 55.876 54.840 0.052 0.000 0.769 101 L CB -0.438 41.660 42.059 0.065 0.000 0.908 101 L HN 0.060 nan 8.230 nan 0.000 0.438 102 S N 0.059 115.781 115.700 0.036 0.000 2.419 102 S HA -0.155 4.315 4.470 0.000 0.000 0.235 102 S C 2.080 176.692 174.600 0.021 0.000 1.019 102 S CA 1.211 59.427 58.200 0.027 0.000 0.982 102 S CB -0.060 63.155 63.200 0.025 0.000 0.789 102 S HN 0.420 nan 8.310 nan 0.000 0.490 103 R N -0.328 120.187 120.500 0.024 0.000 2.189 103 R HA 0.281 4.621 4.340 0.000 0.000 0.203 103 R C 0.111 176.424 176.300 0.022 0.000 1.012 103 R CA 0.148 56.260 56.100 0.021 0.000 1.015 103 R CB -0.085 30.228 30.300 0.021 0.000 0.938 103 R HN 0.344 nan 8.270 nan 0.000 0.472 104 L N 1.578 122.819 121.223 0.030 0.000 2.349 104 L HA 0.116 4.456 4.340 0.000 0.000 0.275 104 L C 0.762 177.648 176.870 0.026 0.000 1.115 104 L CA 0.241 55.102 54.840 0.034 0.000 0.820 104 L CB 0.994 43.084 42.059 0.050 0.000 1.135 104 L HN 0.058 nan 8.230 nan 0.000 0.445 105 E N 1.929 122.143 120.200 0.023 0.000 2.501 105 E HA 0.219 4.569 4.350 0.000 0.000 0.201 105 E C 0.219 176.832 176.600 0.021 0.000 1.016 105 E CA -0.355 56.052 56.400 0.013 0.000 0.920 105 E CB 0.880 30.584 29.700 0.005 0.000 1.023 105 E HN 0.740 nan 8.360 nan 0.000 0.474 106 A N 2.576 125.420 122.820 0.039 0.000 2.386 106 A HA 0.206 4.527 4.320 0.000 0.000 0.248 106 A C -1.308 176.314 177.584 0.062 0.000 1.082 106 A CA -0.975 51.097 52.037 0.059 0.000 0.789 106 A CB 0.124 19.180 19.000 0.093 0.000 1.025 106 A HN -0.029 nan 8.150 nan 0.000 0.490 107 P HA 0.108 nan 4.420 nan 0.000 0.230 107 P C -0.001 177.339 177.300 0.066 0.000 1.168 107 P CA 0.705 63.842 63.100 0.061 0.000 0.793 107 P CB 0.333 32.068 31.700 0.058 0.000 0.851 108 L N 0.400 121.689 121.223 0.109 0.000 2.385 108 L HA 0.467 4.807 4.340 0.000 0.000 0.273 108 L C -1.142 175.768 176.870 0.067 0.000 0.990 108 L CA -0.900 53.970 54.840 0.050 0.000 0.821 108 L CB 2.508 44.632 42.059 0.109 0.000 1.279 108 L HN -0.346 nan 8.230 nan 0.000 0.412 109 V N 3.733 123.590 119.914 -0.095 0.000 2.789 109 V HA 0.513 4.634 4.120 0.000 0.000 0.311 109 V C -0.947 175.000 176.094 -0.245 0.000 1.073 109 V CA -0.602 61.691 62.300 -0.012 0.000 0.921 109 V CB 2.114 33.960 31.823 0.039 0.000 1.009 109 V HN 0.422 nan 8.190 nan 0.000 0.426 110 F N 3.676 123.641 119.950 0.024 0.000 2.508 110 F HA 0.716 5.244 4.527 0.000 0.000 0.325 110 F C -0.109 175.667 175.800 -0.039 0.000 1.090 110 F CA -0.724 57.265 58.000 -0.018 0.000 0.945 110 F CB 1.732 40.703 39.000 -0.047 0.000 1.156 110 F HN 0.141 nan 8.300 nan 0.000 0.463 111 L N 2.070 123.326 121.223 0.054 0.000 2.341 111 L HA 0.468 4.808 4.340 0.000 0.000 0.278 111 L C -0.381 176.431 176.870 -0.096 0.000 1.005 111 L CA -0.750 54.054 54.840 -0.060 0.000 0.818 111 L CB 1.969 43.922 42.059 -0.176 0.000 1.259 111 L HN 0.592 nan 8.230 nan 0.000 0.418 112 E N 3.916 124.047 120.200 -0.115 0.000 2.001 112 E HA 0.364 4.714 4.350 0.000 0.000 0.279 112 E C -0.817 175.650 176.600 -0.222 0.000 1.045 112 E CA -0.218 56.105 56.400 -0.129 0.000 0.833 112 E CB 0.594 30.239 29.700 -0.091 0.000 1.077 112 E HN 0.452 nan 8.360 nan 0.000 0.397 113 I N 7.415 127.812 120.570 -0.290 0.000 2.621 113 I HA 0.246 4.416 4.170 0.000 0.000 0.276 113 I C -2.154 173.796 176.117 -0.279 0.000 1.118 113 I CA -2.116 58.940 61.300 -0.407 0.000 1.159 113 I CB 0.845 38.393 38.000 -0.753 0.000 1.357 113 I HN 0.277 nan 8.210 nan 0.000 0.513 114 P HA 0.098 nan 4.420 nan 0.000 0.268 114 P C 0.512 177.761 177.300 -0.084 0.000 1.205 114 P CA 0.194 63.229 63.100 -0.108 0.000 0.771 114 P CB 1.484 33.143 31.700 -0.067 0.000 0.858 115 L N -0.015 121.183 121.223 -0.042 0.000 4.192 115 L HA -0.209 4.131 4.340 0.000 0.000 0.403 115 L C 1.604 178.493 176.870 0.032 0.000 1.163 115 L CA 0.033 54.892 54.840 0.032 0.000 0.937 115 L CB -1.663 40.444 42.059 0.080 0.000 2.134 115 L HN 0.412 nan 8.230 nan 0.000 0.754 116 L N -0.226 120.924 121.223 -0.121 0.000 1.994 116 L HA -0.179 4.161 4.340 0.000 0.000 0.208 116 L C 2.276 179.183 176.870 0.061 0.000 1.071 116 L CA 2.300 57.028 54.840 -0.186 0.000 0.745 116 L CB -0.186 41.591 42.059 -0.469 0.000 0.892 116 L HN 0.286 nan 8.230 nan 0.000 0.431 117 F N -0.119 119.903 119.950 0.120 0.000 2.325 117 F HA -0.153 4.374 4.527 0.000 0.000 0.299 117 F C 2.319 178.191 175.800 0.119 0.000 1.090 117 F CA 0.482 58.551 58.000 0.115 0.000 1.392 117 F CB -0.074 38.968 39.000 0.071 0.000 1.053 117 F HN 0.154 nan 8.300 nan 0.000 0.521 118 E N 0.264 120.638 120.200 0.290 0.000 2.106 118 E HA -0.116 4.234 4.350 0.000 0.000 0.192 118 E C 1.273 177.993 176.600 0.200 0.000 0.984 118 E CA 0.906 57.432 56.400 0.210 0.000 0.806 118 E CB -0.030 29.770 29.700 0.167 0.000 0.750 118 E HN 0.010 nan 8.360 nan 0.000 0.458 119 K N -0.293 120.267 120.400 0.267 0.000 2.576 119 K HA 0.263 4.584 4.320 0.000 0.000 0.209 119 K C 0.146 176.828 176.600 0.136 0.000 1.049 119 K CA 0.380 56.803 56.287 0.227 0.000 1.140 119 K CB 0.615 33.310 32.500 0.326 0.000 0.871 119 K HN 0.201 nan 8.250 nan 0.000 0.479 120 G N 1.330 110.232 108.800 0.170 0.000 2.351 120 G HA2 -0.227 3.733 3.960 0.000 0.000 0.297 120 G HA3 -0.227 3.733 3.960 0.000 0.000 0.297 120 G C 0.212 175.129 174.900 0.028 0.000 1.054 120 G CA 0.105 45.260 45.100 0.092 0.000 1.123 120 G HN 0.470 nan 8.290 nan 0.000 0.512 121 W N -0.799 120.538 121.300 0.061 0.000 2.907 121 W HA 0.262 4.922 4.660 0.000 0.000 0.271 121 W C 2.091 178.627 176.519 0.027 0.000 1.253 121 W CA 0.564 57.922 57.345 0.022 0.000 1.501 121 W CB 0.225 29.674 29.460 -0.018 0.000 1.047 121 W HN 0.557 nan 8.180 nan 0.000 0.610 122 E N 0.256 120.639 120.200 0.306 0.000 2.147 122 E HA -0.210 4.141 4.350 0.000 0.000 0.199 122 E C 2.302 178.990 176.600 0.147 0.000 1.005 122 E CA 1.849 58.405 56.400 0.261 0.000 0.810 122 E CB -0.526 29.387 29.700 0.355 0.000 0.736 122 E HN 0.226 nan 8.360 nan 0.000 0.460 123 G N -0.107 108.752 108.800 0.099 0.000 2.650 123 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 123 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 123 G C 1.226 176.131 174.900 0.007 0.000 1.136 123 G CA 0.137 45.260 45.100 0.039 0.000 0.789 123 G HN 0.184 nan 8.290 nan 0.000 0.536 124 R N -0.733 119.780 120.500 0.023 0.000 2.334 124 R HA 0.367 4.708 4.340 0.000 0.000 0.216 124 R C -0.077 176.205 176.300 -0.030 0.000 0.905 124 R CA -0.103 55.991 56.100 -0.010 0.000 1.064 124 R CB 0.234 30.515 30.300 -0.030 0.000 1.046 124 R HN 0.248 nan 8.270 nan 0.000 0.508 125 L N -0.681 120.527 121.223 -0.024 0.000 2.319 125 L HA 0.360 4.701 4.340 0.000 0.000 0.267 125 L C 0.689 177.466 176.870 -0.156 0.000 1.011 125 L CA -0.887 53.887 54.840 -0.110 0.000 0.818 125 L CB 1.809 43.885 42.059 0.027 0.000 1.316 125 L HN -0.007 nan 8.230 nan 0.000 0.432 126 H N 0.017 119.126 119.070 0.064 0.000 2.551 126 H HA 0.301 4.857 4.556 0.000 0.000 0.266 126 H C 0.639 176.007 175.328 0.067 0.000 0.977 126 H CA 0.469 56.550 56.048 0.056 0.000 1.163 126 H CB 0.442 30.235 29.762 0.051 0.000 1.381 126 H HN 0.671 nan 8.280 nan 0.000 0.581 127 G N -0.515 108.377 108.800 0.153 0.000 2.451 127 G HA2 0.394 4.354 3.960 0.000 0.000 0.292 127 G HA3 0.394 4.354 3.960 0.000 0.000 0.292 127 G C -1.308 173.693 174.900 0.167 0.000 1.427 127 G CA -0.535 44.644 45.100 0.132 0.000 0.792 127 G HN 0.101 nan 8.290 nan 0.000 0.498 128 T N -1.846 112.811 114.554 0.171 0.000 2.921 128 T HA 0.584 4.934 4.350 0.000 0.000 0.297 128 T C -1.233 173.661 174.700 0.323 0.000 1.013 128 T CA -0.607 61.602 62.100 0.182 0.000 0.990 128 T CB 1.906 70.853 68.868 0.132 0.000 1.023 128 T HN 1.152 nan 8.240 nan 0.000 0.447 129 L N 3.997 125.397 121.223 0.295 0.000 2.283 129 L HA 0.560 4.900 4.340 0.000 0.000 0.281 129 L C -0.617 176.357 176.870 0.173 0.000 1.033 129 L CA -0.948 54.090 54.840 0.329 0.000 0.848 129 L CB 0.610 42.841 42.059 0.287 0.000 1.226 129 L HN 0.820 nan 8.230 nan 0.000 0.429 130 L N 5.794 127.134 121.223 0.195 0.000 2.305 130 L HA 0.506 4.846 4.340 0.000 0.000 0.281 130 L C -0.940 175.996 176.870 0.109 0.000 1.085 130 L CA -0.490 54.435 54.840 0.143 0.000 0.813 130 L CB 1.469 43.650 42.059 0.204 0.000 1.157 130 L HN 0.395 nan 8.230 nan 0.000 0.436 131 V N 5.257 125.210 119.914 0.064 0.000 2.384 131 V HA 0.753 4.873 4.120 0.000 0.000 0.287 131 V C 0.166 176.285 176.094 0.042 0.000 1.020 131 V CA -0.331 61.994 62.300 0.041 0.000 0.850 131 V CB 1.144 32.971 31.823 0.007 0.000 0.987 131 V HN 0.944 nan 8.190 nan 0.000 0.436 132 A N 4.050 126.896 122.820 0.044 0.000 2.564 132 A HA 1.093 5.413 4.320 0.000 0.000 0.288 132 A C -0.643 176.958 177.584 0.029 0.000 1.164 132 A CA -0.199 51.862 52.037 0.040 0.000 0.712 132 A CB 2.174 21.207 19.000 0.054 0.000 1.303 132 A HN 1.751 nan 8.150 nan 0.000 0.418 133 A N -0.188 122.647 122.820 0.025 0.000 2.597 133 A HA 0.800 5.120 4.320 0.000 0.000 0.292 133 A C -3.240 174.354 177.584 0.017 0.000 1.057 133 A CA -1.191 50.857 52.037 0.018 0.000 0.674 133 A CB 0.464 19.471 19.000 0.011 0.000 1.278 133 A HN 0.509 nan 8.150 nan 0.000 0.416 134 P HA 0.115 nan 4.420 nan 0.000 0.269 134 P C 1.021 178.328 177.300 0.011 0.000 1.211 134 P CA -0.210 62.898 63.100 0.013 0.000 0.781 134 P CB 0.494 32.200 31.700 0.010 0.000 0.877 135 L N 2.394 123.623 121.223 0.011 0.000 2.017 135 L HA -0.187 4.153 4.340 0.000 0.000 0.208 135 L C 2.141 179.014 176.870 0.005 0.000 1.073 135 L CA 2.041 56.887 54.840 0.009 0.000 0.745 135 L CB -1.062 41.002 42.059 0.009 0.000 0.894 135 L HN 0.313 nan 8.230 nan 0.000 0.432 136 E N 0.023 120.226 120.200 0.005 0.000 2.085 136 E HA -0.292 4.058 4.350 0.000 0.000 0.194 136 E C 2.172 178.773 176.600 0.001 0.000 0.994 136 E CA 1.842 58.243 56.400 0.003 0.000 0.801 136 E CB -0.204 29.497 29.700 0.003 0.000 0.743 136 E HN 0.607 nan 8.360 nan 0.000 0.453 137 E N -0.541 119.661 120.200 0.002 0.000 2.110 137 E HA -0.177 4.174 4.350 0.000 0.000 0.193 137 E C 2.132 178.732 176.600 -0.001 0.000 0.988 137 E CA 1.011 57.412 56.400 0.001 0.000 0.804 137 E CB 0.027 29.729 29.700 0.003 0.000 0.745 137 E HN 0.137 nan 8.360 nan 0.000 0.458 138 R N -0.433 120.067 120.500 0.001 0.000 2.115 138 R HA -0.065 4.275 4.340 0.000 0.000 0.226 138 R C 2.338 178.636 176.300 -0.003 0.000 1.100 138 R CA 0.919 57.019 56.100 -0.001 0.000 0.980 138 R CB -0.056 30.246 30.300 0.002 0.000 0.875 138 R HN 0.067 nan 8.270 nan 0.000 0.445 139 V N 1.084 120.997 119.914 -0.002 0.000 2.307 139 V HA -0.248 3.873 4.120 0.000 0.000 0.245 139 V C 2.224 178.314 176.094 -0.006 0.000 1.045 139 V CA 1.763 64.061 62.300 -0.004 0.000 1.024 139 V CB -0.461 31.361 31.823 -0.002 0.000 0.651 139 V HN 0.290 nan 8.190 nan 0.000 0.449 140 R N -0.139 120.358 120.500 -0.005 0.000 2.070 140 R HA -0.178 4.162 4.340 0.000 0.000 0.232 140 R C 2.531 178.826 176.300 -0.008 0.000 1.138 140 R CA 1.816 57.913 56.100 -0.006 0.000 0.936 140 R CB -0.521 29.776 30.300 -0.005 0.000 0.839 140 R HN 0.352 nan 8.270 nan 0.000 0.429 141 R N 0.801 121.297 120.500 -0.008 0.000 2.134 141 R HA -0.152 4.188 4.340 0.000 0.000 0.248 141 R C 0.804 177.096 176.300 -0.013 0.000 1.143 141 R CA 1.460 57.554 56.100 -0.011 0.000 0.957 141 R CB -0.328 29.966 30.300 -0.011 0.000 0.867 141 R HN 0.011 nan 8.270 nan 0.000 0.441 145 R N 1.640 122.131 120.500 -0.014 0.000 2.638 145 R HA 0.293 4.633 4.340 0.000 0.000 0.268 145 R C -0.365 175.925 176.300 -0.016 0.000 1.006 145 R CA 1.000 57.090 56.100 -0.016 0.000 1.088 145 R CB -0.100 30.188 30.300 -0.019 0.000 0.950 145 R HN 0.677 nan 8.270 nan 0.000 0.419 146 S N 2.212 117.902 115.700 -0.017 0.000 3.964 146 S HA -0.177 4.293 4.470 0.000 0.000 0.265 146 S C 0.624 175.215 174.600 -0.016 0.000 0.774 146 S CA 0.683 58.873 58.200 -0.017 0.000 1.337 146 S CB -0.679 62.510 63.200 -0.019 0.000 1.768 146 S HN 0.919 nan 8.310 nan 0.000 0.414 147 G N 3.937 112.729 108.800 -0.014 0.000 2.554 147 G HA2 0.148 4.108 3.960 0.000 0.000 0.280 147 G HA3 0.148 4.108 3.960 0.000 0.000 0.280 147 G C 0.266 175.158 174.900 -0.013 0.000 0.635 147 G CA -0.039 45.053 45.100 -0.012 0.000 2.103 147 G HN 0.668 nan 8.290 nan 0.000 0.551 148 L N 0.620 121.835 121.223 -0.014 0.000 2.418 148 L HA 0.275 4.615 4.340 0.000 0.000 0.265 148 L C 1.255 178.117 176.870 -0.013 0.000 1.143 148 L CA -0.492 54.339 54.840 -0.015 0.000 0.809 148 L CB 1.247 43.295 42.059 -0.017 0.000 1.124 148 L HN 0.330 nan 8.230 nan 0.000 0.456 149 S N 1.418 117.111 115.700 -0.012 0.000 2.572 149 S HA 0.049 4.519 4.470 0.000 0.000 0.279 149 S C 1.236 175.830 174.600 -0.010 0.000 1.341 149 S CA -0.329 57.865 58.200 -0.010 0.000 1.043 149 S CB 0.748 63.942 63.200 -0.010 0.000 0.887 149 S HN 0.709 nan 8.310 nan 0.000 0.516 150 R N 2.459 122.954 120.500 -0.008 0.000 2.200 150 R HA -0.115 4.225 4.340 0.000 0.000 0.234 150 R C 1.532 177.827 176.300 -0.007 0.000 1.127 150 R CA 2.023 58.119 56.100 -0.007 0.000 0.989 150 R CB -0.206 30.091 30.300 -0.005 0.000 0.869 150 R HN 0.836 nan 8.270 nan 0.000 0.459 151 E N 0.267 120.462 120.200 -0.008 0.000 2.076 151 E HA -0.148 4.202 4.350 0.000 0.000 0.190 151 E C 1.815 178.409 176.600 -0.010 0.000 0.979 151 E CA 1.244 57.639 56.400 -0.008 0.000 0.807 151 E CB 0.000 29.696 29.700 -0.007 0.000 0.761 151 E HN 0.534 nan 8.360 nan 0.000 0.454 152 E N 0.832 121.025 120.200 -0.013 0.000 2.110 152 E HA -0.145 4.205 4.350 0.000 0.000 0.193 152 E C 2.226 178.815 176.600 -0.018 0.000 0.988 152 E CA 1.012 57.402 56.400 -0.017 0.000 0.804 152 E CB -0.000 29.688 29.700 -0.019 0.000 0.745 152 E HN 0.048 nan 8.360 nan 0.000 0.458 153 V N 1.538 121.443 119.914 -0.015 0.000 2.307 153 V HA -0.212 3.908 4.120 0.000 0.000 0.245 153 V C 2.227 178.315 176.094 -0.011 0.000 1.045 153 V CA 1.369 63.661 62.300 -0.014 0.000 1.024 153 V CB -0.358 31.459 31.823 -0.011 0.000 0.651 153 V HN 0.262 nan 8.190 nan 0.000 0.449 154 L N -0.002 121.217 121.223 -0.008 0.000 2.549 154 L HA -0.108 4.232 4.340 0.000 0.000 0.230 154 L C 2.424 179.291 176.870 -0.005 0.000 1.162 154 L CA 0.884 55.721 54.840 -0.005 0.000 0.834 154 L CB -0.618 41.439 42.059 -0.003 0.000 0.947 154 L HN 0.373 nan 8.230 nan 0.000 0.452 155 A N 0.254 123.068 122.820 -0.010 0.000 1.861 155 A HA -0.069 4.251 4.320 0.000 0.000 0.212 155 A C 2.149 179.724 177.584 -0.015 0.000 1.199 155 A CA 0.561 52.590 52.037 -0.012 0.000 0.613 155 A CB -0.215 18.774 19.000 -0.018 0.000 0.846 155 A HN 0.294 nan 8.150 nan 0.000 0.446 156 R N -0.309 120.179 120.500 -0.020 0.000 2.343 156 R HA 0.031 4.371 4.340 0.000 0.000 0.202 156 R C 1.208 177.501 176.300 -0.010 0.000 1.023 156 R CA 0.627 56.713 56.100 -0.023 0.000 1.084 156 R CB 0.087 30.368 30.300 -0.031 0.000 0.956 156 R HN 0.503 nan 8.270 nan 0.000 0.478 157 E N 1.058 121.256 120.200 -0.003 0.000 2.354 157 E HA -0.025 4.326 4.350 0.000 0.000 0.203 157 E C 1.630 178.238 176.600 0.012 0.000 0.841 157 E CA 0.300 56.703 56.400 0.005 0.000 1.046 157 E CB 0.406 30.109 29.700 0.004 0.000 1.040 157 E HN 0.328 nan 8.360 nan 0.000 0.504 158 R N 0.324 120.829 120.500 0.009 0.000 2.235 158 R HA 0.192 4.532 4.340 0.000 0.000 0.213 158 R C 1.824 178.135 176.300 0.017 0.000 1.059 158 R CA 0.982 57.089 56.100 0.013 0.000 0.997 158 R CB -0.255 30.051 30.300 0.009 0.000 0.884 158 R HN -0.035 nan 8.270 nan 0.000 0.462 159 A N 0.880 123.709 122.820 0.014 0.000 2.119 159 A HA 0.001 4.321 4.320 0.000 0.000 0.216 159 A C 0.870 178.474 177.584 0.034 0.000 1.152 159 A CA 0.465 52.513 52.037 0.019 0.000 0.708 159 A CB 0.005 19.008 19.000 0.005 0.000 0.805 159 A HN 0.410 nan 8.150 nan 0.000 0.460 163 E N 0.530 120.759 120.200 0.048 0.000 2.106 163 E HA -0.212 4.138 4.350 0.000 0.000 0.192 163 E C 0.733 177.360 176.600 0.044 0.000 0.984 163 E CA 1.523 57.959 56.400 0.060 0.000 0.806 163 E CB 0.230 29.960 29.700 0.050 0.000 0.750 163 E HN 0.464 nan 8.360 nan 0.000 0.458 164 E N 0.941 121.156 120.200 0.024 0.000 2.130 164 E HA -0.201 4.149 4.350 0.000 0.000 0.196 164 E C 1.962 178.556 176.600 -0.010 0.000 0.998 164 E CA 1.304 57.709 56.400 0.009 0.000 0.806 164 E CB -0.103 29.599 29.700 0.004 0.000 0.738 164 E HN 0.318 nan 8.360 nan 0.000 0.459 165 E N 0.488 120.677 120.200 -0.018 0.000 2.072 165 E HA -0.080 4.270 4.350 0.000 0.000 0.190 165 E C 1.857 178.384 176.600 -0.122 0.000 0.982 165 E CA 0.739 57.102 56.400 -0.063 0.000 0.803 165 E CB -0.070 29.598 29.700 -0.053 0.000 0.755 165 E HN 0.267 nan 8.360 nan 0.000 0.453 166 K N 0.553 120.925 120.400 -0.046 0.000 2.147 166 K HA -0.138 4.183 4.320 0.000 0.000 0.205 166 K C 2.257 178.863 176.600 0.010 0.000 1.049 166 K CA 0.902 57.183 56.287 -0.010 0.000 0.936 166 K CB -0.059 32.623 32.500 0.304 0.000 0.722 166 K HN -0.036 nan 8.250 nan 0.000 0.446 167 R N 1.836 122.348 120.500 0.020 0.000 2.062 167 R HA -0.081 4.259 4.340 0.000 0.000 0.229 167 R C 1.655 177.940 176.300 -0.025 0.000 1.128 167 R CA 1.378 57.495 56.100 0.028 0.000 0.960 167 R CB 0.066 30.384 30.300 0.029 0.000 0.855 167 R HN -0.010 nan 8.270 nan 0.000 0.432 168 K N 0.157 120.518 120.400 -0.064 0.000 2.442 168 K HA -0.170 4.150 4.320 0.000 0.000 0.199 168 K C 1.504 178.033 176.600 -0.118 0.000 1.044 168 K CA 1.621 57.859 56.287 -0.081 0.000 0.941 168 K CB 0.036 32.486 32.500 -0.084 0.000 0.759 168 K HN 0.372 nan 8.250 nan 0.000 0.472 169 R N -1.693 118.700 120.500 -0.179 0.000 2.539 169 R HA 0.297 4.637 4.340 0.000 0.000 0.342 169 R C -0.213 176.018 176.300 -0.115 0.000 0.941 169 R CA -0.174 55.804 56.100 -0.205 0.000 1.146 169 R CB 0.531 30.630 30.300 -0.336 0.000 1.541 169 R HN -0.071 nan 8.270 nan 0.000 0.525 170 A N 0.905 123.738 122.820 0.020 0.000 2.388 170 A HA 0.347 4.667 4.320 0.000 0.000 0.257 170 A C 0.840 178.438 177.584 0.023 0.000 1.095 170 A CA -0.219 51.960 52.037 0.236 0.000 0.791 170 A CB 0.875 20.084 19.000 0.348 0.000 1.029 170 A HN 0.240 nan 8.150 nan 0.000 0.489 171 T N 1.506 116.013 114.554 -0.079 0.000 2.759 171 T HA -0.042 4.308 4.350 0.000 0.000 0.269 171 T C 0.167 174.460 174.700 -0.680 0.000 1.042 171 T CA 1.238 63.025 62.100 -0.522 0.000 1.140 171 T CB -0.176 68.113 68.868 -0.966 0.000 0.864 171 T HN 0.631 nan 8.240 nan 0.000 0.455 172 W N -0.547 120.809 121.300 0.093 0.000 3.107 172 W HA 0.625 5.285 4.660 0.000 0.000 0.331 172 W C -1.559 175.007 176.519 0.079 0.000 1.204 172 W CA -0.945 56.446 57.345 0.076 0.000 1.184 172 W CB 1.399 30.903 29.460 0.073 0.000 1.421 172 W HN -0.366 nan 8.180 nan 0.000 0.544 173 V N 3.313 123.401 119.914 0.289 0.000 2.686 173 V HA 0.464 4.584 4.120 0.000 0.000 0.306 173 V C -0.421 175.764 176.094 0.151 0.000 1.065 173 V CA -0.806 61.607 62.300 0.188 0.000 0.894 173 V CB 2.245 34.147 31.823 0.132 0.000 1.004 173 V HN 0.324 nan 8.190 nan 0.000 0.424 174 L N 4.212 125.504 121.223 0.114 0.000 2.313 174 L HA 0.650 4.990 4.340 0.000 0.000 0.283 174 L C 0.082 176.986 176.870 0.057 0.000 1.013 174 L CA -0.659 54.227 54.840 0.077 0.000 0.816 174 L CB 1.757 43.847 42.059 0.053 0.000 1.236 174 L HN 0.563 nan 8.230 nan 0.000 0.419 175 E N 2.365 122.593 120.200 0.048 0.000 2.790 175 E HA 0.445 4.795 4.350 0.000 0.000 0.256 175 E C -0.751 175.863 176.600 0.025 0.000 1.246 175 E CA -0.609 55.813 56.400 0.037 0.000 1.041 175 E CB 0.925 30.646 29.700 0.035 0.000 1.272 175 E HN 0.443 nan 8.360 nan 0.000 0.603 176 N N -1.088 117.623 118.700 0.019 0.000 2.277 176 N HA 0.375 5.115 4.740 0.000 0.000 0.286 176 N C -0.321 175.194 175.510 0.009 0.000 1.140 176 N CA 0.054 53.110 53.050 0.010 0.000 0.799 176 N CB 2.326 40.816 38.487 0.005 0.000 1.596 176 N HN 0.613 nan 8.380 nan 0.000 0.473 177 T N -2.337 112.220 114.554 0.006 0.000 3.564 177 T HA 0.185 4.535 4.350 0.000 0.000 0.141 177 T C 0.333 175.034 174.700 0.002 0.000 0.627 177 T CA -0.150 61.953 62.100 0.005 0.000 0.808 177 T CB -0.185 68.688 68.868 0.008 0.000 0.815 177 T HN 0.504 nan 8.240 nan 0.000 0.254 178 G N 0.404 109.207 108.800 0.004 0.000 2.482 178 G HA2 0.516 4.476 3.960 0.000 0.000 0.317 178 G HA3 0.516 4.476 3.960 0.000 0.000 0.317 178 G C 0.645 175.547 174.900 0.003 0.000 1.241 178 G CA 0.465 45.567 45.100 0.002 0.000 0.967 178 G HN 0.446 nan 8.290 nan 0.000 0.482 179 S N 0.970 116.668 115.700 -0.003 0.000 2.402 179 S HA -0.151 4.319 4.470 0.000 0.000 0.233 179 S C 2.370 176.978 174.600 0.013 0.000 1.030 179 S CA 1.405 59.601 58.200 -0.006 0.000 1.003 179 S CB -0.239 62.951 63.200 -0.017 0.000 0.813 179 S HN 0.391 nan 8.310 nan 0.000 0.477 180 L N 1.076 122.311 121.223 0.020 0.000 2.109 180 L HA 0.074 4.415 4.340 0.000 0.000 0.207 180 L C 2.447 179.341 176.870 0.040 0.000 1.086 180 L CA 1.647 56.508 54.840 0.035 0.000 0.760 180 L CB -0.878 41.197 42.059 0.027 0.000 0.910 180 L HN 0.227 nan 8.230 nan 0.000 0.437 181 E N -0.792 119.425 120.200 0.030 0.000 2.107 181 E HA -0.196 4.154 4.350 0.000 0.000 0.191 181 E C 1.857 178.480 176.600 0.039 0.000 0.982 181 E CA 0.956 57.374 56.400 0.032 0.000 0.809 181 E CB -0.171 29.543 29.700 0.024 0.000 0.756 181 E HN 0.341 nan 8.360 nan 0.000 0.459 182 D N 0.417 120.836 120.400 0.032 0.000 2.097 182 D HA -0.146 4.494 4.640 0.000 0.000 0.195 182 D C 1.893 178.233 176.300 0.066 0.000 0.989 182 D CA 0.729 54.746 54.000 0.029 0.000 0.827 182 D CB -0.158 40.641 40.800 -0.002 0.000 0.966 182 D HN 0.143 nan 8.370 nan 0.000 0.456 183 L N 0.449 121.726 121.223 0.090 0.000 2.042 183 L HA -0.207 4.133 4.340 0.000 0.000 0.210 183 L C 2.273 179.278 176.870 0.225 0.000 1.076 183 L CA 1.612 56.582 54.840 0.217 0.000 0.749 183 L CB -0.210 41.976 42.059 0.212 0.000 0.893 183 L HN 0.096 nan 8.230 nan 0.000 0.432 184 E N -0.588 119.681 120.200 0.115 0.000 2.031 184 E HA -0.282 4.069 4.350 0.000 0.000 0.193 184 E C 2.307 178.940 176.600 0.054 0.000 0.994 184 E CA 1.315 57.755 56.400 0.066 0.000 0.800 184 E CB -0.172 29.552 29.700 0.041 0.000 0.752 184 E HN 0.416 nan 8.360 nan 0.000 0.447 185 R N 0.272 120.805 120.500 0.055 0.000 2.096 185 R HA -0.177 4.163 4.340 0.000 0.000 0.240 185 R C 2.368 178.687 176.300 0.031 0.000 1.139 185 R CA 1.353 57.478 56.100 0.042 0.000 0.952 185 R CB -0.324 30.002 30.300 0.044 0.000 0.854 185 R HN 0.147 nan 8.270 nan 0.000 0.436 186 A N 0.640 123.501 122.820 0.069 0.000 1.933 186 A HA -0.158 4.163 4.320 0.000 0.000 0.218 186 A C 2.098 179.700 177.584 0.030 0.000 1.175 186 A CA 1.081 53.155 52.037 0.061 0.000 0.628 186 A CB -0.460 18.636 19.000 0.161 0.000 0.814 186 A HN 0.275 nan 8.150 nan 0.000 0.444 187 L N -0.617 120.628 121.223 0.037 0.000 2.127 187 L HA -0.196 4.144 4.340 0.000 0.000 0.211 187 L C 2.361 179.172 176.870 -0.098 0.000 1.089 187 L CA 1.397 56.170 54.840 -0.113 0.000 0.757 187 L CB -0.110 41.864 42.059 -0.142 0.000 0.899 187 L HN 0.231 nan 8.230 nan 0.000 0.434 188 K N -0.697 119.667 120.400 -0.060 0.000 2.044 188 K HA 0.017 4.337 4.320 0.000 0.000 0.204 188 K C 2.148 178.684 176.600 -0.107 0.000 1.049 188 K CA 1.310 57.566 56.287 -0.053 0.000 0.945 188 K CB -0.656 31.839 32.500 -0.008 0.000 0.724 188 K HN 0.305 nan 8.250 nan 0.000 0.440 189 A N 1.498 124.204 122.820 -0.190 0.000 1.858 189 A HA -0.131 4.190 4.320 0.000 0.000 0.216 189 A C 2.540 179.868 177.584 -0.427 0.000 1.190 189 A CA 1.671 53.416 52.037 -0.486 0.000 0.617 189 A CB -0.967 17.647 19.000 -0.643 0.000 0.827 189 A HN 0.039 nan 8.150 nan 0.000 0.443 190 V N -0.215 119.534 119.914 -0.276 0.000 2.250 190 V HA -0.300 3.820 4.120 0.000 0.000 0.250 190 V C 2.536 178.547 176.094 -0.137 0.000 1.060 190 V CA 2.432 64.614 62.300 -0.197 0.000 1.030 190 V CB -0.673 31.061 31.823 -0.149 0.000 0.643 190 V HN 0.632 nan 8.190 nan 0.000 0.445 191 L N 0.811 121.967 121.223 -0.112 0.000 1.989 191 L HA -0.131 4.209 4.340 0.000 0.000 0.211 191 L C 2.432 179.281 176.870 -0.034 0.000 1.071 191 L CA 2.610 57.413 54.840 -0.062 0.000 0.749 191 L CB -1.180 40.849 42.059 -0.050 0.000 0.890 191 L HN 0.280 nan 8.230 nan 0.000 0.431 192 A N -1.148 121.652 122.820 -0.034 0.000 2.139 192 A HA -0.189 4.131 4.320 0.000 0.000 0.221 192 A C 1.499 179.117 177.584 0.057 0.000 1.159 192 A CA 1.679 53.746 52.037 0.050 0.000 0.662 192 A CB -0.682 18.413 19.000 0.158 0.000 0.796 192 A HN 0.701 nan 8.150 nan 0.000 0.463 193 E N -0.004 120.182 120.200 -0.023 0.000 2.830 193 E HA 0.352 4.702 4.350 0.000 0.000 0.225 193 E C -1.126 175.480 176.600 0.009 0.000 1.109 193 E CA -0.753 55.647 56.400 0.001 0.000 1.392 193 E CB 0.049 29.706 29.700 -0.072 0.000 1.349 193 E HN 0.396 nan 8.360 nan 0.000 0.433 194 L N 1.281 122.514 121.223 0.017 0.000 3.544 194 L HA -0.227 4.113 4.340 0.000 0.000 0.404 194 L C 1.113 178.005 176.870 0.037 0.000 1.080 194 L CA 1.311 56.164 54.840 0.021 0.000 0.763 194 L CB -0.457 41.615 42.059 0.021 0.000 1.168 194 L HN 0.256 nan 8.230 nan 0.000 0.723 195 T N 0.288 114.875 114.554 0.055 0.000 3.502 195 T HA 0.532 4.883 4.350 0.000 0.000 0.310 195 T C 0.049 174.799 174.700 0.083 0.000 0.902 195 T CA 0.253 62.409 62.100 0.094 0.000 0.964 195 T CB -0.311 68.666 68.868 0.182 0.000 1.200 195 T HN 1.027 nan 8.240 nan 0.000 0.599 196 G N 0.000 108.824 108.800 0.040 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.103 45.100 0.006 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925