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 3kcr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.472 176.300 0.286 0.000 1.140 1 M CA 0.000 55.441 55.300 0.235 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 E N 1.820 122.087 120.200 0.112 0.000 2.288 2 E HA 0.729 5.079 4.350 -0.001 0.000 0.268 2 E C -1.195 175.414 176.600 0.015 0.000 0.885 2 E CA -0.899 55.567 56.400 0.109 0.000 0.767 2 E CB 2.762 32.505 29.700 0.070 0.000 1.220 2 E HN 0.463 nan 8.360 nan 0.000 0.427 3 L N 0.890 122.129 121.223 0.027 0.000 2.482 3 L HA 0.316 4.656 4.340 -0.001 0.000 0.242 3 L C -0.034 176.829 176.870 -0.012 0.000 1.210 3 L CA -0.705 54.119 54.840 -0.027 0.000 0.819 3 L CB 0.348 42.407 42.059 -0.001 0.000 1.203 3 L HN 0.239 nan 8.230 nan 0.000 0.495 4 V N 2.117 122.018 119.914 -0.021 0.000 2.334 4 V HA 0.172 4.292 4.120 -0.001 0.000 0.281 4 V C 0.089 176.182 176.094 -0.002 0.000 1.016 4 V CA -0.583 61.711 62.300 -0.010 0.000 0.832 4 V CB 1.464 33.277 31.823 -0.016 0.000 0.999 4 V HN 0.364 nan 8.190 nan 0.000 0.439 5 L N 7.934 129.162 121.223 0.009 0.000 2.506 5 L HA 0.293 4.633 4.340 -0.001 0.000 0.281 5 L C 0.643 177.520 176.870 0.011 0.000 1.228 5 L CA 0.530 55.378 54.840 0.014 0.000 0.850 5 L CB -0.192 41.877 42.059 0.017 0.000 1.110 5 L HN 0.947 nan 8.230 nan 0.000 0.496 6 K N 1.816 122.225 120.400 0.016 0.000 1.682 6 K HA -0.277 4.042 4.320 -0.001 0.000 0.585 6 K C -0.205 176.404 176.600 0.014 0.000 1.828 6 K CA 1.510 57.808 56.287 0.018 0.000 0.967 6 K CB -1.290 31.220 32.500 0.017 0.000 1.624 6 K HN 0.618 nan 8.250 nan 0.000 0.656 7 D N 0.340 120.751 120.400 0.018 0.000 2.363 7 D HA 0.438 5.078 4.640 -0.001 0.000 0.214 7 D C -0.203 176.102 176.300 0.008 0.000 1.093 7 D CA 0.731 54.740 54.000 0.016 0.000 0.837 7 D CB 1.007 41.827 40.800 0.033 0.000 0.948 7 D HN 0.729 nan 8.370 nan 0.000 0.507 8 A N -0.088 122.735 122.820 0.006 0.000 2.593 8 A HA 0.570 4.890 4.320 -0.001 0.000 0.290 8 A C -1.102 176.482 177.584 0.000 0.000 1.126 8 A CA -0.912 51.127 52.037 0.002 0.000 0.695 8 A CB 0.937 19.939 19.000 0.003 0.000 1.290 8 A HN -0.104 nan 8.150 nan 0.000 0.414 9 Q N 1.010 120.809 119.800 -0.002 0.000 2.300 9 Q HA 0.480 4.819 4.340 -0.001 0.000 0.280 9 Q C -0.372 175.629 176.000 0.001 0.000 1.033 9 Q CA 1.339 57.140 55.803 -0.003 0.000 0.903 9 Q CB 0.487 29.223 28.738 -0.004 0.000 1.195 9 Q HN 1.202 nan 8.270 nan 0.000 0.386 10 S N -0.327 115.373 115.700 0.001 0.000 2.322 10 S HA 0.435 4.904 4.470 -0.001 0.000 0.321 10 S C -0.873 173.731 174.600 0.006 0.000 0.712 10 S CA -0.651 57.552 58.200 0.005 0.000 0.793 10 S CB -0.528 62.676 63.200 0.007 0.000 1.162 10 S HN 0.784 nan 8.310 nan 0.000 0.475 11 A N 2.685 125.510 122.820 0.008 0.000 2.524 11 A HA 0.562 4.881 4.320 -0.001 0.000 0.250 11 A C 1.255 178.851 177.584 0.019 0.000 1.078 11 A CA -0.390 51.654 52.037 0.013 0.000 0.761 11 A CB 0.134 19.144 19.000 0.016 0.000 1.012 11 A HN 1.499 nan 8.150 nan 0.000 0.500 12 L N 3.412 124.649 121.223 0.024 0.000 2.046 12 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 12 L C 0.775 177.668 176.870 0.039 0.000 1.077 12 L CA 2.568 57.427 54.840 0.032 0.000 0.747 12 L CB -0.741 41.342 42.059 0.040 0.000 0.896 12 L HN 0.978 nan 8.230 nan 0.000 0.432 13 T N -0.562 114.022 114.554 0.050 0.000 1.531 13 T HA 0.055 4.405 4.350 -0.001 0.000 0.660 13 T C -0.557 174.185 174.700 0.069 0.000 0.951 13 T CA 0.487 62.621 62.100 0.057 0.000 3.499 13 T CB -1.817 67.075 68.868 0.040 0.000 2.021 13 T HN 0.793 nan 8.240 nan 0.000 0.423 14 V N -0.658 119.317 119.914 0.102 0.000 3.226 14 V HA 0.893 5.013 4.120 -0.001 0.000 0.304 14 V C 0.557 176.713 176.094 0.104 0.000 1.336 14 V CA -1.238 61.124 62.300 0.103 0.000 1.066 14 V CB 1.862 33.771 31.823 0.143 0.000 1.087 14 V HN 0.874 nan 8.190 nan 0.000 0.451 15 S N 0.911 116.623 115.700 0.019 0.000 2.711 15 S HA -0.005 4.465 4.470 -0.001 0.000 0.320 15 S C 0.720 175.231 174.600 -0.148 0.000 1.240 15 S CA 0.991 59.139 58.200 -0.086 0.000 1.034 15 S CB -0.002 63.089 63.200 -0.182 0.000 0.741 15 S HN 0.925 nan 8.310 nan 0.000 0.496 16 E N 0.200 120.332 120.200 -0.113 0.000 2.500 16 E HA -0.005 4.344 4.350 -0.001 0.000 0.217 16 E C 1.434 178.024 176.600 -0.017 0.000 0.848 16 E CA 0.570 56.993 56.400 0.038 0.000 1.217 16 E CB 0.291 30.035 29.700 0.073 0.000 1.217 16 E HN 0.823 nan 8.360 nan 0.000 0.573 17 T N -1.097 113.393 114.554 -0.105 0.000 3.086 17 T HA -0.021 4.329 4.350 -0.001 0.000 0.250 17 T C 1.947 176.567 174.700 -0.134 0.000 1.074 17 T CA 0.746 62.806 62.100 -0.068 0.000 0.988 17 T CB -0.127 68.713 68.868 -0.045 0.000 0.988 17 T HN 0.059 nan 8.240 nan 0.000 0.530 18 T N 0.260 114.607 114.554 -0.344 0.000 2.788 18 T HA -0.009 4.341 4.350 -0.001 0.000 0.268 18 T C 0.955 175.468 174.700 -0.312 0.000 1.044 18 T CA 0.707 62.526 62.100 -0.469 0.000 1.139 18 T CB -0.665 67.657 68.868 -0.909 0.000 0.867 18 T HN 0.400 nan 8.240 nan 0.000 0.454 19 F N 1.298 121.272 119.950 0.041 0.000 2.639 19 F HA 0.631 5.157 4.527 -0.001 0.000 0.300 19 F C 1.785 177.618 175.800 0.054 0.000 1.109 19 F CA -1.331 56.699 58.000 0.049 0.000 1.335 19 F CB 0.134 39.156 39.000 0.038 0.000 1.014 19 F HN 0.346 nan 8.300 nan 0.000 0.537 20 G N -0.543 108.350 108.800 0.154 0.000 3.342 20 G HA2 0.110 4.070 3.960 -0.001 0.000 0.252 20 G HA3 0.110 4.070 3.960 -0.001 0.000 0.252 20 G C 0.405 175.365 174.900 0.100 0.000 1.011 20 G CA -0.336 44.834 45.100 0.116 0.000 0.869 20 G HN 0.009 nan 8.290 nan 0.000 0.514 21 R N 1.731 122.287 120.500 0.093 0.000 2.643 21 R HA 0.336 4.675 4.340 -0.001 0.000 0.270 21 R C -0.637 175.769 176.300 0.177 0.000 1.061 21 R CA 0.157 56.306 56.100 0.082 0.000 1.107 21 R CB 0.222 30.536 30.300 0.023 0.000 0.999 21 R HN 0.076 nan 8.270 nan 0.000 0.460 22 D N 2.255 122.752 120.400 0.162 0.000 2.525 22 D HA 0.353 4.993 4.640 -0.001 0.000 0.249 22 D C -0.328 176.154 176.300 0.303 0.000 1.072 22 D CA -0.200 53.972 54.000 0.285 0.000 1.067 22 D CB 0.999 41.894 40.800 0.158 0.000 1.282 22 D HN 0.334 nan 8.370 nan 0.000 0.587 23 F N -0.403 119.556 119.950 0.015 0.000 2.639 23 F HA 0.422 4.949 4.527 -0.001 0.000 0.339 23 F C 0.436 176.242 175.800 0.011 0.000 1.071 23 F CA -0.687 57.323 58.000 0.017 0.000 0.994 23 F CB 2.071 41.082 39.000 0.019 0.000 1.341 23 F HN 0.192 nan 8.300 nan 0.000 0.498 24 N N -1.002 117.819 118.700 0.201 0.000 3.106 24 N HA 0.166 4.905 4.740 -0.001 0.000 0.253 24 N C -0.062 175.504 175.510 0.094 0.000 1.506 24 N CA -0.546 52.572 53.050 0.113 0.000 0.876 24 N CB 1.311 39.833 38.487 0.059 0.000 1.452 24 N HN 0.544 nan 8.380 nan 0.000 0.542 25 E N -0.116 120.117 120.200 0.054 0.000 2.058 25 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 25 E C 0.311 176.929 176.600 0.030 0.000 0.997 25 E CA 1.620 58.038 56.400 0.030 0.000 0.801 25 E CB -0.015 29.694 29.700 0.015 0.000 0.746 25 E HN 0.459 nan 8.360 nan 0.000 0.450 26 A N 0.058 122.905 122.820 0.045 0.000 2.571 26 A HA 0.147 4.466 4.320 -0.001 0.000 0.274 26 A C 1.510 179.134 177.584 0.065 0.000 1.196 26 A CA -0.290 51.792 52.037 0.075 0.000 0.957 26 A CB 0.189 19.227 19.000 0.064 0.000 1.150 26 A HN 0.140 nan 8.150 nan 0.000 0.539 27 L N 0.698 121.943 121.223 0.036 0.000 2.017 27 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 27 L C 1.993 178.833 176.870 -0.049 0.000 1.073 27 L CA 2.965 57.797 54.840 -0.013 0.000 0.745 27 L CB -0.264 41.778 42.059 -0.027 0.000 0.894 27 L HN 0.427 nan 8.230 nan 0.000 0.432 28 V N -3.947 115.934 119.914 -0.054 0.000 3.633 28 V HA 0.119 4.239 4.120 -0.001 0.000 0.283 28 V C 1.293 177.398 176.094 0.018 0.000 1.305 28 V CA 0.664 62.879 62.300 -0.143 0.000 1.153 28 V CB -1.030 30.568 31.823 -0.374 0.000 0.950 28 V HN 0.590 nan 8.190 nan 0.000 0.432 29 H N -0.775 118.270 119.070 -0.042 0.000 2.916 29 H HA 0.402 4.958 4.556 -0.001 0.000 0.262 29 H C 1.757 177.079 175.328 -0.009 0.000 1.178 29 H CA 0.268 56.310 56.048 -0.010 0.000 1.090 29 H CB 0.859 30.629 29.762 0.013 0.000 1.657 29 H HN 0.365 nan 8.280 nan 0.000 0.601 30 Q N -0.188 119.620 119.800 0.012 0.000 2.250 30 Q HA 0.027 4.367 4.340 -0.001 0.000 0.200 30 Q C 1.657 177.637 176.000 -0.034 0.000 0.941 30 Q CA 1.288 57.083 55.803 -0.015 0.000 0.872 30 Q CB 0.609 29.322 28.738 -0.040 0.000 0.965 30 Q HN 0.425 nan 8.270 nan 0.000 0.480 31 V N -2.187 117.710 119.914 -0.028 0.000 3.621 31 V HA 0.140 4.260 4.120 -0.001 0.000 0.285 31 V C 1.581 177.702 176.094 0.045 0.000 1.346 31 V CA 0.599 62.930 62.300 0.052 0.000 1.104 31 V CB -0.112 31.777 31.823 0.110 0.000 0.913 31 V HN 0.217 nan 8.190 nan 0.000 0.432 32 V N -0.232 119.641 119.914 -0.068 0.000 2.725 32 V HA -0.003 4.116 4.120 -0.001 0.000 0.247 32 V C 2.394 178.444 176.094 -0.073 0.000 1.058 32 V CA 1.674 63.908 62.300 -0.110 0.000 1.080 32 V CB -0.263 31.412 31.823 -0.247 0.000 0.713 32 V HN 0.413 nan 8.190 nan 0.000 0.465 33 V N -0.405 119.444 119.914 -0.109 0.000 2.626 33 V HA 0.154 4.274 4.120 -0.001 0.000 0.252 33 V C 2.615 178.698 176.094 -0.019 0.000 1.067 33 V CA 1.791 64.053 62.300 -0.064 0.000 1.081 33 V CB -1.350 30.444 31.823 -0.049 0.000 0.686 33 V HN 0.582 nan 8.190 nan 0.000 0.468 34 A N -1.872 120.963 122.820 0.025 0.000 2.218 34 A HA 0.202 4.521 4.320 -0.001 0.000 0.209 34 A C 1.947 179.557 177.584 0.043 0.000 1.168 34 A CA 0.690 52.750 52.037 0.040 0.000 0.804 34 A CB -0.486 18.586 19.000 0.120 0.000 0.834 34 A HN 0.637 nan 8.150 nan 0.000 0.482 35 Y N -0.755 119.505 120.300 -0.066 0.000 2.503 35 Y HA 0.334 4.884 4.550 -0.001 0.000 0.277 35 Y C 2.335 178.169 175.900 -0.110 0.000 1.102 35 Y CA 0.591 58.642 58.100 -0.081 0.000 1.261 35 Y CB 0.177 38.598 38.460 -0.065 0.000 1.096 35 Y HN 0.274 nan 8.280 nan 0.000 0.546 36 A N -0.217 122.617 122.820 0.024 0.000 2.119 36 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 36 A C 2.181 179.668 177.584 -0.161 0.000 1.152 36 A CA 1.150 53.169 52.037 -0.030 0.000 0.708 36 A CB -0.892 18.102 19.000 -0.010 0.000 0.805 36 A HN 0.458 nan 8.150 nan 0.000 0.460 37 A N -0.390 122.240 122.820 -0.316 0.000 1.897 37 A HA 0.217 4.536 4.320 -0.001 0.000 0.215 37 A C 2.203 179.363 177.584 -0.706 0.000 1.181 37 A CA 1.478 53.030 52.037 -0.809 0.000 0.620 37 A CB -1.023 17.481 19.000 -0.827 0.000 0.821 37 A HN 0.694 nan 8.150 nan 0.000 0.443 38 G N -1.178 107.361 108.800 -0.436 0.000 2.848 38 G HA2 0.268 4.228 3.960 -0.001 0.000 0.208 38 G HA3 0.268 4.228 3.960 -0.001 0.000 0.208 38 G C 1.009 175.739 174.900 -0.282 0.000 1.152 38 G CA 0.770 45.662 45.100 -0.346 0.000 0.789 38 G HN 0.747 nan 8.290 nan 0.000 0.531 39 A N -0.178 122.502 122.820 -0.233 0.000 2.415 39 A HA 0.536 4.855 4.320 -0.001 0.000 0.248 39 A C 0.952 178.500 177.584 -0.059 0.000 1.299 39 A CA -0.324 51.636 52.037 -0.129 0.000 0.899 39 A CB 0.084 19.043 19.000 -0.068 0.000 0.997 39 A HN 0.215 nan 8.150 nan 0.000 0.506 40 R N 0.359 120.835 120.500 -0.041 0.000 2.502 40 R HA 0.364 4.704 4.340 -0.001 0.000 0.300 40 R C -0.955 175.376 176.300 0.053 0.000 0.984 40 R CA -0.272 55.854 56.100 0.043 0.000 0.882 40 R CB 1.148 31.544 30.300 0.159 0.000 1.180 40 R HN 0.427 nan 8.270 nan 0.000 0.444 41 Q N 2.814 122.632 119.800 0.030 0.000 2.413 41 Q HA 0.267 4.606 4.340 -0.001 0.000 0.258 41 Q C 0.094 176.106 176.000 0.020 0.000 1.037 41 Q CA -0.344 55.471 55.803 0.021 0.000 0.764 41 Q CB 1.555 30.295 28.738 0.004 0.000 1.217 41 Q HN 0.948 nan 8.270 nan 0.000 0.490 42 G N 2.464 111.276 108.800 0.019 0.000 2.848 42 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.208 42 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.208 42 G C 0.586 175.485 174.900 -0.001 0.000 1.152 42 G CA 0.501 45.604 45.100 0.005 0.000 0.789 42 G HN 0.681 nan 8.290 nan 0.000 0.531 43 T N -0.677 113.878 114.554 0.001 0.000 2.928 43 T HA 0.457 4.807 4.350 -0.001 0.000 0.305 43 T C 0.573 175.273 174.700 0.001 0.000 1.035 43 T CA -0.159 61.941 62.100 0.000 0.000 1.145 43 T CB 1.390 70.258 68.868 0.001 0.000 0.963 43 T HN 0.684 nan 8.240 nan 0.000 0.545 44 R N 1.927 122.428 120.500 0.001 0.000 3.326 44 R HA 0.803 5.143 4.340 -0.001 0.000 0.149 44 R C -1.391 174.911 176.300 0.003 0.000 0.820 44 R CA -0.971 55.129 56.100 0.001 0.000 0.573 44 R CB 0.452 30.752 30.300 -0.001 0.000 1.019 44 R HN 0.992 nan 8.270 nan 0.000 0.362 45 A N 0.613 123.436 122.820 0.005 0.000 2.171 45 A HA 0.379 4.699 4.320 -0.001 0.000 0.303 45 A C -1.494 176.095 177.584 0.010 0.000 1.009 45 A CA -0.585 51.456 52.037 0.007 0.000 1.015 45 A CB 0.692 19.696 19.000 0.006 0.000 1.372 45 A HN 0.571 nan 8.150 nan 0.000 0.355 46 Q N 0.341 120.148 119.800 0.012 0.000 2.633 46 Q HA 0.611 4.951 4.340 -0.001 0.000 0.289 46 Q C -1.520 174.491 176.000 0.018 0.000 0.940 46 Q CA -0.864 54.950 55.803 0.017 0.000 0.785 46 Q CB 2.608 31.359 28.738 0.022 0.000 1.467 46 Q HN 0.615 nan 8.270 nan 0.000 0.401 47 K N 0.551 120.965 120.400 0.022 0.000 2.543 47 K HA 0.400 4.719 4.320 -0.001 0.000 0.255 47 K C -0.599 176.016 176.600 0.025 0.000 0.934 47 K CA -0.465 55.835 56.287 0.021 0.000 0.810 47 K CB 2.308 34.819 32.500 0.017 0.000 1.315 47 K HN 0.807 nan 8.250 nan 0.000 0.433 48 T N -0.972 113.596 114.554 0.024 0.000 3.133 48 T HA 0.213 4.562 4.350 -0.001 0.000 0.329 48 T C 0.901 175.612 174.700 0.019 0.000 1.248 48 T CA -0.165 61.950 62.100 0.026 0.000 0.933 48 T CB 0.370 69.254 68.868 0.026 0.000 1.943 48 T HN 0.692 nan 8.240 nan 0.000 0.572 49 R N -0.266 120.241 120.500 0.011 0.000 2.432 49 R HA 0.703 5.042 4.340 -0.001 0.000 0.260 49 R C 0.721 177.020 176.300 -0.000 0.000 0.935 49 R CA 0.394 56.497 56.100 0.006 0.000 1.080 49 R CB -0.272 30.030 30.300 0.003 0.000 1.155 49 R HN 0.593 nan 8.270 nan 0.000 0.531 50 A N 0.205 123.026 122.820 0.002 0.000 2.538 50 A HA 0.376 4.696 4.320 -0.001 0.000 0.276 50 A C -0.002 177.585 177.584 0.006 0.000 0.908 50 A CA -0.455 51.584 52.037 0.002 0.000 1.042 50 A CB 0.390 19.391 19.000 0.000 0.000 1.218 50 A HN 0.181 nan 8.150 nan 0.000 0.517 51 E N -1.122 119.084 120.200 0.009 0.000 2.702 51 E HA 0.244 4.594 4.350 -0.001 0.000 0.225 51 E C -0.493 176.114 176.600 0.011 0.000 0.942 51 E CA 0.242 56.648 56.400 0.010 0.000 1.210 51 E CB 1.537 31.245 29.700 0.014 0.000 1.143 51 E HN 0.195 nan 8.360 nan 0.000 0.544 52 V N 1.650 121.571 119.914 0.011 0.000 2.383 52 V HA 0.430 4.549 4.120 -0.001 0.000 0.275 52 V C -0.110 175.986 176.094 0.004 0.000 1.036 52 V CA -0.197 62.108 62.300 0.008 0.000 0.889 52 V CB 1.496 33.325 31.823 0.010 0.000 0.985 52 V HN 0.033 nan 8.190 nan 0.000 0.459 53 T N 3.649 118.204 114.554 0.002 0.000 2.848 53 T HA 0.693 5.043 4.350 -0.001 0.000 0.285 53 T C 0.690 175.388 174.700 -0.003 0.000 0.995 53 T CA 0.286 62.386 62.100 -0.000 0.000 0.970 53 T CB 1.728 70.597 68.868 0.002 0.000 0.976 53 T HN 0.919 nan 8.240 nan 0.000 0.441 54 G N 1.441 110.236 108.800 -0.008 0.000 4.452 54 G HA2 0.146 4.105 3.960 -0.001 0.000 0.157 54 G HA3 0.146 4.105 3.960 -0.001 0.000 0.157 54 G C 0.261 175.152 174.900 -0.014 0.000 0.823 54 G CA -0.224 44.870 45.100 -0.009 0.000 0.808 54 G HN 0.633 nan 8.290 nan 0.000 0.443 55 S N -0.757 114.928 115.700 -0.024 0.000 2.730 55 S HA 0.681 5.150 4.470 -0.001 0.000 0.284 55 S C 0.963 175.565 174.600 0.003 0.000 1.153 55 S CA 0.398 58.581 58.200 -0.028 0.000 0.995 55 S CB 1.724 64.879 63.200 -0.074 0.000 1.058 55 S HN 1.043 nan 8.310 nan 0.000 0.552 56 G N 0.054 108.868 108.800 0.024 0.000 4.225 56 G HA2 0.173 4.132 3.960 -0.001 0.000 0.177 56 G HA3 0.173 4.132 3.960 -0.001 0.000 0.177 56 G C -0.604 174.349 174.900 0.087 0.000 0.949 56 G CA -0.332 44.801 45.100 0.054 0.000 0.796 56 G HN 0.449 nan 8.290 nan 0.000 0.504 57 K N 0.722 121.166 120.400 0.072 0.000 2.443 57 K HA 0.722 5.041 4.320 -0.001 0.000 0.252 57 K C -0.951 175.674 176.600 0.042 0.000 0.933 57 K CA -0.526 55.825 56.287 0.107 0.000 0.792 57 K CB 2.753 35.285 32.500 0.055 0.000 1.185 57 K HN 0.027 nan 8.250 nan 0.000 0.425 58 K N 1.199 121.647 120.400 0.080 0.000 2.556 58 K HA 0.441 4.760 4.320 -0.001 0.000 0.289 58 K C -2.967 173.170 176.600 -0.773 0.000 1.040 58 K CA -1.664 54.442 56.287 -0.302 0.000 0.894 58 K CB 2.466 34.842 32.500 -0.206 0.000 1.547 58 K HN 0.345 nan 8.250 nan 0.000 0.417 59 P HA 0.422 nan 4.420 nan 0.000 0.299 59 P C -1.443 175.111 177.300 -1.244 0.000 1.323 59 P CA -0.424 62.106 63.100 -0.949 0.000 0.896 59 P CB 0.997 32.242 31.700 -0.758 0.000 1.081 60 W N 0.407 121.676 121.300 -0.053 0.000 3.440 60 W HA 0.505 5.164 4.660 -0.000 0.000 0.407 60 W C -0.534 175.981 176.519 -0.007 0.000 1.078 60 W CA -0.682 56.646 57.345 -0.029 0.000 1.240 60 W CB 0.332 29.772 29.460 -0.033 0.000 1.485 60 W HN 0.097 nan 8.180 nan 0.000 0.633 61 R N 1.133 121.810 120.500 0.296 0.000 1.449 61 R HA -0.154 4.186 4.340 -0.001 0.000 0.409 61 R C -0.244 176.127 176.300 0.119 0.000 1.293 61 R CA 0.253 56.448 56.100 0.157 0.000 1.031 61 R CB -1.566 28.802 30.300 0.113 0.000 3.144 61 R HN 0.668 nan 8.270 nan 0.000 0.495 62 Q N 0.847 120.703 119.800 0.093 0.000 2.396 62 Q HA 0.205 4.545 4.340 -0.001 0.000 0.209 62 Q C 0.395 176.427 176.000 0.053 0.000 0.906 62 Q CA 0.480 56.327 55.803 0.073 0.000 0.927 62 Q CB 0.611 29.387 28.738 0.062 0.000 1.069 62 Q HN 0.332 nan 8.270 nan 0.000 0.523 63 K N -1.516 118.913 120.400 0.048 0.000 2.556 63 K HA 0.350 4.670 4.320 -0.001 0.000 0.274 63 K C -0.159 176.462 176.600 0.035 0.000 0.966 63 K CA 0.297 56.606 56.287 0.036 0.000 0.865 63 K CB 1.772 34.289 32.500 0.028 0.000 1.444 63 K HN 0.127 nan 8.250 nan 0.000 0.433 64 G N 0.842 109.659 108.800 0.028 0.000 2.640 64 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.226 64 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.226 64 G C 0.032 174.949 174.900 0.028 0.000 1.222 64 G CA 0.677 45.792 45.100 0.026 0.000 0.729 64 G HN 0.857 nan 8.290 nan 0.000 0.516 65 T N 0.042 114.617 114.554 0.035 0.000 2.769 65 T HA 0.522 4.871 4.350 -0.001 0.000 0.293 65 T C 1.180 175.900 174.700 0.034 0.000 0.931 65 T CA 0.722 62.845 62.100 0.038 0.000 1.139 65 T CB 1.572 70.470 68.868 0.049 0.000 0.881 65 T HN 1.413 nan 8.240 nan 0.000 0.532 66 G N 3.422 112.239 108.800 0.029 0.000 3.440 66 G HA2 0.317 4.276 3.960 -0.001 0.000 0.263 66 G HA3 0.317 4.276 3.960 -0.001 0.000 0.263 66 G C 0.390 175.305 174.900 0.024 0.000 1.236 66 G CA -0.919 44.195 45.100 0.023 0.000 0.927 66 G HN 0.925 nan 8.290 nan 0.000 0.530 67 R N -1.446 119.074 120.500 0.033 0.000 2.837 67 R HA 0.771 5.111 4.340 -0.001 0.000 0.271 67 R C 0.038 176.366 176.300 0.046 0.000 0.993 67 R CA -0.806 55.316 56.100 0.037 0.000 0.931 67 R CB 0.936 31.266 30.300 0.050 0.000 1.206 67 R HN -0.009 nan 8.270 nan 0.000 0.474 68 A N 1.736 124.584 122.820 0.047 0.000 2.615 68 A HA -0.117 4.203 4.320 -0.001 0.000 0.240 68 A C 1.291 178.922 177.584 0.078 0.000 1.003 68 A CA 0.585 52.657 52.037 0.059 0.000 0.778 68 A CB -0.039 18.998 19.000 0.062 0.000 0.907 68 A HN 0.991 nan 8.150 nan 0.000 0.507 69 R N 2.806 123.349 120.500 0.073 0.000 2.096 69 R HA 0.064 4.403 4.340 -0.001 0.000 0.235 69 R C 0.784 177.125 176.300 0.069 0.000 1.127 69 R CA 0.807 56.957 56.100 0.083 0.000 0.968 69 R CB -0.804 29.552 30.300 0.093 0.000 0.861 69 R HN 0.878 nan 8.270 nan 0.000 0.440 70 S N -1.500 114.236 115.700 0.059 0.000 3.654 70 S HA -0.110 4.359 4.470 -0.001 0.000 0.640 70 S C 0.606 175.138 174.600 -0.114 0.000 2.223 70 S CA 0.483 58.680 58.200 -0.005 0.000 2.391 70 S CB -1.155 62.002 63.200 -0.072 0.000 0.328 70 S HN 0.730 nan 8.310 nan 0.000 1.790 71 G N -0.761 107.837 108.800 -0.337 0.000 2.920 71 G HA2 0.462 4.422 3.960 -0.001 0.000 0.215 71 G HA3 0.462 4.422 3.960 -0.001 0.000 0.215 71 G C -0.380 173.921 174.900 -0.999 0.000 1.523 71 G CA 0.701 45.453 45.100 -0.580 0.000 0.667 71 G HN 0.971 nan 8.290 nan 0.000 1.029 72 S N -0.153 115.232 115.700 -0.526 0.000 2.503 72 S HA 0.460 4.930 4.470 -0.001 0.000 0.301 72 S C 0.600 174.832 174.600 -0.613 0.000 1.087 72 S CA -0.575 57.338 58.200 -0.479 0.000 1.042 72 S CB 2.289 65.365 63.200 -0.206 0.000 1.043 72 S HN 0.323 nan 8.310 nan 0.000 0.489 73 I N 2.266 122.403 120.570 -0.722 0.000 2.876 73 I HA 0.014 4.184 4.170 -0.001 0.000 0.264 73 I C 1.688 177.531 176.117 -0.456 0.000 1.204 73 I CA 0.924 61.629 61.300 -0.993 0.000 1.485 73 I CB 0.015 37.541 38.000 -0.791 0.000 1.103 73 I HN 0.671 nan 8.210 nan 0.000 0.446 74 K N 0.191 120.447 120.400 -0.240 0.000 2.437 74 K HA 0.241 4.560 4.320 -0.001 0.000 0.198 74 K C 0.444 177.034 176.600 -0.016 0.000 1.024 74 K CA -0.231 56.007 56.287 -0.081 0.000 1.148 74 K CB -0.035 32.428 32.500 -0.061 0.000 0.860 74 K HN 0.023 nan 8.250 nan 0.000 0.515 75 S N 3.227 118.926 115.700 -0.002 0.000 2.563 75 S HA 0.040 4.509 4.470 -0.001 0.000 0.284 75 S C -1.537 173.148 174.600 0.141 0.000 1.331 75 S CA -1.067 57.182 58.200 0.081 0.000 1.047 75 S CB 0.886 64.183 63.200 0.160 0.000 0.859 75 S HN 0.304 nan 8.310 nan 0.000 0.514 76 P HA 0.096 nan 4.420 nan 0.000 0.239 76 P C 1.129 178.473 177.300 0.074 0.000 1.188 76 P CA 0.439 63.582 63.100 0.071 0.000 0.794 76 P CB -0.117 31.602 31.700 0.032 0.000 0.937 77 I N -6.398 114.214 120.570 0.071 0.000 3.226 77 I HA 0.196 4.365 4.170 -0.001 0.000 0.277 77 I C 0.928 177.030 176.117 -0.026 0.000 1.243 77 I CA -0.228 61.080 61.300 0.014 0.000 1.459 77 I CB -0.466 37.524 38.000 -0.016 0.000 1.093 77 I HN -0.222 nan 8.210 nan 0.000 0.453 78 W N 3.628 124.905 121.300 -0.039 0.000 2.158 78 W HA 0.064 4.724 4.660 -0.001 0.000 0.339 78 W C 1.809 178.308 176.519 -0.033 0.000 1.294 78 W CA 0.045 57.363 57.345 -0.044 0.000 1.231 78 W CB 0.699 30.121 29.460 -0.063 0.000 1.143 78 W HN 0.225 nan 8.180 nan 0.000 0.571 79 R N 2.015 122.556 120.500 0.068 0.000 2.127 79 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 79 R C 0.839 177.235 176.300 0.160 0.000 1.134 79 R CA 1.715 57.868 56.100 0.088 0.000 0.975 79 R CB -0.115 30.216 30.300 0.051 0.000 0.865 79 R HN 0.341 nan 8.270 nan 0.000 0.447 80 S N -2.140 113.721 115.700 0.269 0.000 2.638 80 S HA 0.542 5.012 4.470 -0.001 0.000 0.298 80 S C 0.565 175.234 174.600 0.115 0.000 1.111 80 S CA -0.414 57.872 58.200 0.143 0.000 1.027 80 S CB 1.805 65.059 63.200 0.090 0.000 1.064 80 S HN 0.386 nan 8.310 nan 0.000 0.525 81 G N 0.379 109.213 108.800 0.055 0.000 2.249 81 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.273 81 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.273 81 G C 0.597 175.526 174.900 0.048 0.000 1.036 81 G CA 0.001 45.121 45.100 0.034 0.000 0.824 81 G HN 1.335 nan 8.290 nan 0.000 0.504 82 G N -1.605 107.230 108.800 0.058 0.000 2.750 82 G HA2 0.566 4.526 3.960 -0.001 0.000 0.250 82 G HA3 0.566 4.526 3.960 -0.001 0.000 0.250 82 G C 0.620 175.547 174.900 0.045 0.000 1.230 82 G CA 0.848 45.982 45.100 0.056 0.000 0.883 82 G HN 1.780 nan 8.290 nan 0.000 0.573 83 V N -1.301 118.643 119.914 0.049 0.000 3.424 83 V HA -0.196 3.924 4.120 -0.001 0.000 0.491 83 V C 0.782 176.905 176.094 0.049 0.000 0.682 83 V CA 0.865 63.199 62.300 0.057 0.000 2.038 83 V CB -1.562 30.293 31.823 0.053 0.000 2.479 83 V HN 1.249 nan 8.190 nan 0.000 0.504 84 T N 2.769 117.363 114.554 0.067 0.000 3.447 84 T HA 0.411 4.761 4.350 -0.001 0.000 0.218 84 T C 0.243 174.958 174.700 0.026 0.000 0.972 84 T CA 0.447 62.546 62.100 -0.002 0.000 1.264 84 T CB 0.047 68.884 68.868 -0.051 0.000 1.284 84 T HN 0.375 nan 8.240 nan 0.000 0.361 85 F N 2.231 122.185 119.950 0.007 0.000 2.545 85 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 85 F C 1.043 176.843 175.800 0.001 0.000 1.163 85 F CA -0.719 57.283 58.000 0.003 0.000 1.331 85 F CB 0.195 39.195 39.000 0.001 0.000 1.138 85 F HN 0.250 nan 8.300 nan 0.000 0.602 86 A N 1.510 124.478 122.820 0.247 0.000 2.286 86 A HA 0.858 5.178 4.320 -0.001 0.000 0.286 86 A C -0.588 177.041 177.584 0.074 0.000 1.097 86 A CA 0.104 52.213 52.037 0.120 0.000 0.821 86 A CB 0.544 19.598 19.000 0.090 0.000 1.076 86 A HN 1.089 nan 8.150 nan 0.000 0.490 87 A N 1.146 123.987 122.820 0.035 0.000 2.604 87 A HA 0.802 5.121 4.320 -0.001 0.000 0.295 87 A C -0.639 176.943 177.584 -0.004 0.000 1.067 87 A CA -0.713 51.325 52.037 0.002 0.000 0.683 87 A CB 1.322 20.318 19.000 -0.007 0.000 1.281 87 A HN 0.852 nan 8.150 nan 0.000 0.407 88 R N 0.735 121.221 120.500 -0.023 0.000 2.651 88 R HA 0.611 4.951 4.340 -0.001 0.000 0.278 88 R C -2.971 173.303 176.300 -0.043 0.000 1.010 88 R CA -1.480 54.605 56.100 -0.025 0.000 0.896 88 R CB 1.555 31.841 30.300 -0.024 0.000 1.211 88 R HN 0.526 nan 8.270 nan 0.000 0.456 89 P HA -0.062 nan 4.420 nan 0.000 0.261 89 P C -0.931 176.326 177.300 -0.071 0.000 1.183 89 P CA 0.136 63.213 63.100 -0.038 0.000 0.761 89 P CB 0.531 32.221 31.700 -0.017 0.000 0.785 90 Q N 2.724 122.464 119.800 -0.100 0.000 2.452 90 Q HA 0.139 4.478 4.340 -0.001 0.000 0.230 90 Q C -0.880 175.148 176.000 0.046 0.000 1.180 90 Q CA 0.126 55.795 55.803 -0.222 0.000 0.914 90 Q CB 0.033 28.595 28.738 -0.294 0.000 1.408 90 Q HN 0.438 nan 8.270 nan 0.000 0.520 91 D N 3.269 123.733 120.400 0.105 0.000 2.542 91 D HA 0.305 4.944 4.640 -0.001 0.000 0.252 91 D C -0.856 175.587 176.300 0.239 0.000 1.222 91 D CA -0.310 53.800 54.000 0.184 0.000 0.895 91 D CB 0.816 41.653 40.800 0.061 0.000 1.207 91 D HN 0.447 nan 8.370 nan 0.000 0.558 92 H N -0.859 118.187 119.070 -0.040 0.000 2.987 92 H HA 0.802 5.357 4.556 -0.001 0.000 0.316 92 H C -1.458 173.844 175.328 -0.043 0.000 1.380 92 H CA -1.008 55.020 56.048 -0.033 0.000 1.160 92 H CB 0.667 30.416 29.762 -0.023 0.000 1.865 92 H HN 0.198 nan 8.280 nan 0.000 0.521 93 S N -0.169 115.512 115.700 -0.032 0.000 2.611 93 S HA 0.307 4.776 4.470 -0.001 0.000 0.268 93 S C -1.035 173.563 174.600 -0.003 0.000 1.156 93 S CA -0.866 57.275 58.200 -0.097 0.000 0.817 93 S CB 2.455 65.592 63.200 -0.104 0.000 1.122 93 S HN 0.634 nan 8.310 nan 0.000 0.466 94 Q N 0.999 120.805 119.800 0.010 0.000 2.180 94 Q HA 0.419 4.759 4.340 -0.001 0.000 0.241 94 Q C 0.804 176.840 176.000 0.060 0.000 0.970 94 Q CA -0.771 55.054 55.803 0.037 0.000 0.919 94 Q CB 0.994 29.751 28.738 0.032 0.000 1.222 94 Q HN 0.528 nan 8.270 nan 0.000 0.482 95 K N 0.181 120.609 120.400 0.047 0.000 2.015 95 K HA 0.025 4.345 4.320 -0.001 0.000 0.215 95 K C -0.392 176.244 176.600 0.059 0.000 1.027 95 K CA 0.906 57.227 56.287 0.056 0.000 0.960 95 K CB -0.060 32.456 32.500 0.026 0.000 0.798 95 K HN 0.472 nan 8.250 nan 0.000 0.447 96 V N 1.709 121.597 119.914 -0.042 0.000 3.447 96 V HA -0.191 3.929 4.120 -0.001 0.000 0.494 96 V C -0.723 175.238 176.094 -0.220 0.000 0.682 96 V CA -0.151 62.028 62.300 -0.202 0.000 2.042 96 V CB -0.977 30.606 31.823 -0.400 0.000 2.480 96 V HN 0.651 nan 8.190 nan 0.000 0.505 97 N N 3.590 122.151 118.700 -0.232 0.000 2.416 97 N HA 0.169 4.908 4.740 -0.001 0.000 0.246 97 N C 0.976 176.369 175.510 -0.195 0.000 1.260 97 N CA 0.097 53.055 53.050 -0.153 0.000 0.897 97 N CB 0.577 38.995 38.487 -0.114 0.000 1.110 97 N HN 0.729 nan 8.380 nan 0.000 0.439 98 K N 0.867 121.264 120.400 -0.004 0.000 2.439 98 K HA -0.090 4.229 4.320 -0.001 0.000 0.197 98 K C 1.358 177.991 176.600 0.056 0.000 1.041 98 K CA 0.698 57.060 56.287 0.125 0.000 0.970 98 K CB 0.241 32.818 32.500 0.127 0.000 0.773 98 K HN 0.469 nan 8.250 nan 0.000 0.479 99 K N 0.556 120.938 120.400 -0.029 0.000 2.393 99 K HA 0.079 4.398 4.320 -0.001 0.000 0.193 99 K C 1.122 177.679 176.600 -0.072 0.000 1.026 99 K CA 0.332 56.600 56.287 -0.032 0.000 1.064 99 K CB 0.348 32.825 32.500 -0.039 0.000 0.833 99 K HN 0.040 nan 8.250 nan 0.000 0.521 100 M N 0.247 119.746 119.600 -0.168 0.000 2.475 100 M HA 0.159 4.639 4.480 -0.001 0.000 0.283 100 M C -0.214 175.877 176.300 -0.348 0.000 1.165 100 M CA 0.010 55.169 55.300 -0.236 0.000 0.976 100 M CB 0.697 33.135 32.600 -0.271 0.000 1.428 100 M HN 0.084 nan 8.290 nan 0.000 0.495 101 Y N -0.966 119.319 120.300 -0.024 0.000 2.500 101 Y HA 0.320 4.870 4.550 -0.001 0.000 0.246 101 Y C 0.831 176.713 175.900 -0.029 0.000 1.146 101 Y CA -0.332 57.753 58.100 -0.025 0.000 1.230 101 Y CB 0.810 39.263 38.460 -0.013 0.000 1.214 101 Y HN 0.033 nan 8.280 nan 0.000 0.526 102 R N 0.084 120.640 120.500 0.092 0.000 2.834 102 R HA 0.355 4.695 4.340 -0.001 0.000 0.362 102 R C 0.613 176.912 176.300 -0.002 0.000 1.147 102 R CA 0.182 56.308 56.100 0.043 0.000 1.125 102 R CB 0.746 31.071 30.300 0.041 0.000 1.361 102 R HN 0.337 nan 8.270 nan 0.000 0.598 103 G N -1.057 107.732 108.800 -0.018 0.000 4.452 103 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.157 103 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.157 103 G C 0.508 175.368 174.900 -0.067 0.000 0.823 103 G CA 0.423 45.496 45.100 -0.044 0.000 0.808 103 G HN 0.255 nan 8.290 nan 0.000 0.443 104 A N 0.000 122.781 122.820 -0.065 0.000 2.508 104 A HA 0.665 4.985 4.320 -0.001 0.000 0.250 104 A C 1.558 179.095 177.584 -0.079 0.000 1.208 104 A CA 0.300 52.280 52.037 -0.096 0.000 0.960 104 A CB 0.006 18.947 19.000 -0.098 0.000 1.099 104 A HN 0.259 nan 8.150 nan 0.000 0.542 105 L N -1.313 119.895 121.223 -0.025 0.000 2.701 105 L HA 0.235 4.574 4.340 -0.001 0.000 0.238 105 L C 1.986 178.843 176.870 -0.022 0.000 1.106 105 L CA 0.267 55.099 54.840 -0.013 0.000 0.898 105 L CB 0.054 42.137 42.059 0.040 0.000 1.188 105 L HN 0.304 nan 8.230 nan 0.000 0.508 106 K N 0.729 121.109 120.400 -0.034 0.000 2.211 106 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 106 K C 1.587 178.167 176.600 -0.033 0.000 1.050 106 K CA 1.112 57.376 56.287 -0.038 0.000 0.945 106 K CB 0.204 32.674 32.500 -0.049 0.000 0.732 106 K HN 0.142 nan 8.250 nan 0.000 0.451 107 S N 0.542 116.188 115.700 -0.089 0.000 2.593 107 S HA 0.097 4.567 4.470 -0.001 0.000 0.217 107 S C 1.084 175.640 174.600 -0.073 0.000 0.966 107 S CA 0.152 58.273 58.200 -0.131 0.000 0.914 107 S CB 0.203 63.131 63.200 -0.453 0.000 0.776 107 S HN 0.263 nan 8.310 nan 0.000 0.523 108 I N 0.146 120.712 120.570 -0.007 0.000 4.456 108 I HA 0.201 4.371 4.170 -0.001 0.000 0.329 108 I C 1.507 177.702 176.117 0.131 0.000 1.313 108 I CA 0.316 61.643 61.300 0.046 0.000 1.205 108 I CB -0.932 37.058 38.000 -0.017 0.000 1.179 108 I HN 0.229 nan 8.210 nan 0.000 0.419 109 L N 0.229 121.548 121.223 0.160 0.000 1.994 109 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 109 L C 1.995 179.112 176.870 0.411 0.000 1.071 109 L CA 1.358 56.384 54.840 0.311 0.000 0.745 109 L CB -0.790 41.437 42.059 0.281 0.000 0.892 109 L HN 0.080 nan 8.230 nan 0.000 0.431 110 S N -0.868 115.033 115.700 0.336 0.000 3.009 110 S HA -0.056 4.414 4.470 -0.001 0.000 0.243 110 S C 1.201 175.994 174.600 0.321 0.000 1.012 110 S CA 0.269 58.665 58.200 0.327 0.000 1.113 110 S CB -0.388 62.981 63.200 0.283 0.000 0.827 110 S HN 0.405 nan 8.310 nan 0.000 0.495 111 E N -0.636 119.726 120.200 0.270 0.000 2.441 111 E HA 0.208 4.558 4.350 -0.001 0.000 0.207 111 E C 1.441 178.121 176.600 0.133 0.000 0.803 111 E CA -0.009 56.537 56.400 0.243 0.000 1.240 111 E CB 0.016 29.917 29.700 0.336 0.000 1.233 111 E HN 0.443 nan 8.360 nan 0.000 0.590 112 L N 0.579 121.872 121.223 0.117 0.000 2.071 112 L HA -0.017 4.323 4.340 -0.001 0.000 0.201 112 L C 2.340 179.205 176.870 -0.008 0.000 1.076 112 L CA 0.728 55.601 54.840 0.056 0.000 0.755 112 L CB -0.097 41.998 42.059 0.060 0.000 0.915 112 L HN 0.042 nan 8.230 nan 0.000 0.445 113 V N -0.318 119.559 119.914 -0.062 0.000 2.270 113 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 113 V C 2.508 178.546 176.094 -0.093 0.000 1.043 113 V CA 1.818 63.985 62.300 -0.222 0.000 1.014 113 V CB -0.714 30.678 31.823 -0.718 0.000 0.645 113 V HN 0.406 nan 8.190 nan 0.000 0.447 114 R N -0.060 120.464 120.500 0.039 0.000 2.152 114 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 114 R C 1.512 177.826 176.300 0.024 0.000 1.117 114 R CA 1.123 57.261 56.100 0.064 0.000 0.981 114 R CB 0.108 30.485 30.300 0.129 0.000 0.870 114 R HN 0.502 nan 8.270 nan 0.000 0.451 115 Q N -0.084 119.727 119.800 0.018 0.000 2.155 115 Q HA 0.107 4.446 4.340 -0.001 0.000 0.220 115 Q C -0.676 175.319 176.000 -0.009 0.000 0.819 115 Q CA 0.034 55.837 55.803 0.001 0.000 1.032 115 Q CB 0.955 29.694 28.738 0.002 0.000 1.151 115 Q HN 0.283 nan 8.270 nan 0.000 0.487 116 D N 0.868 121.253 120.400 -0.025 0.000 3.041 116 D HA -0.220 4.419 4.640 -0.001 0.000 0.220 116 D C 0.936 177.217 176.300 -0.032 0.000 1.157 116 D CA 1.112 55.087 54.000 -0.042 0.000 0.876 116 D CB -0.716 40.063 40.800 -0.035 0.000 1.107 116 D HN 0.572 nan 8.370 nan 0.000 0.422 117 R N 0.175 120.664 120.500 -0.019 0.000 2.300 117 R HA 0.139 4.479 4.340 -0.001 0.000 0.199 117 R C 0.934 177.228 176.300 -0.011 0.000 0.920 117 R CA -0.373 55.722 56.100 -0.007 0.000 1.046 117 R CB 0.170 30.478 30.300 0.012 0.000 0.984 117 R HN 0.127 nan 8.270 nan 0.000 0.493 118 L N 2.698 123.904 121.223 -0.028 0.000 2.315 118 L HA 0.287 4.627 4.340 -0.001 0.000 0.283 118 L C -0.848 175.996 176.870 -0.044 0.000 1.089 118 L CA -0.466 54.355 54.840 -0.033 0.000 0.833 118 L CB 0.816 42.842 42.059 -0.056 0.000 1.170 118 L HN 0.059 nan 8.230 nan 0.000 0.442 119 I N 6.871 127.418 120.570 -0.038 0.000 2.355 119 I HA 0.546 4.715 4.170 -0.001 0.000 0.288 119 I C -0.348 175.735 176.117 -0.058 0.000 0.999 119 I CA -0.549 60.723 61.300 -0.046 0.000 1.163 119 I CB 1.208 39.183 38.000 -0.042 0.000 1.316 119 I HN 0.433 nan 8.210 nan 0.000 0.454 120 V N 7.766 127.645 119.914 -0.058 0.000 3.023 120 V HA 0.736 4.855 4.120 -0.001 0.000 0.294 120 V C -1.619 174.447 176.094 -0.046 0.000 1.324 120 V CA -0.510 61.757 62.300 -0.056 0.000 0.979 120 V CB 2.586 34.379 31.823 -0.051 0.000 1.093 120 V HN 0.506 nan 8.190 nan 0.000 0.434 121 V N 2.117 122.008 119.914 -0.039 0.000 2.668 121 V HA 0.683 4.803 4.120 -0.001 0.000 0.304 121 V C -0.595 175.503 176.094 0.006 0.000 1.071 121 V CA -0.688 61.603 62.300 -0.015 0.000 0.894 121 V CB 1.698 33.516 31.823 -0.008 0.000 1.008 121 V HN 0.936 nan 8.190 nan 0.000 0.425 122 E N 4.679 124.890 120.200 0.017 0.000 2.257 122 E HA 0.542 4.892 4.350 -0.001 0.000 0.278 122 E C -0.909 175.721 176.600 0.050 0.000 1.049 122 E CA -0.234 56.185 56.400 0.031 0.000 0.876 122 E CB 0.481 30.198 29.700 0.028 0.000 1.035 122 E HN 0.634 nan 8.360 nan 0.000 0.419 123 K N 1.495 121.938 120.400 0.071 0.000 9.425 123 K HA -0.108 4.212 4.320 -0.001 0.000 0.799 123 K C -1.146 175.569 176.600 0.191 0.000 2.476 123 K CA -0.093 56.250 56.287 0.093 0.000 1.743 123 K CB -0.988 31.544 32.500 0.055 0.000 2.006 123 K HN 0.638 nan 8.250 nan 0.000 0.392 124 F N -0.033 119.901 119.950 -0.027 0.000 2.742 124 F HA 0.342 4.869 4.527 -0.001 0.000 0.318 124 F C -1.470 174.301 175.800 -0.049 0.000 1.092 124 F CA -0.209 57.769 58.000 -0.036 0.000 0.976 124 F CB 1.168 40.145 39.000 -0.038 0.000 1.244 124 F HN 0.475 nan 8.300 nan 0.000 0.470 125 S N 3.119 118.469 115.700 -0.584 0.000 2.541 125 S HA 0.783 5.252 4.470 -0.001 0.000 0.271 125 S C -1.706 172.480 174.600 -0.690 0.000 1.133 125 S CA -0.696 57.263 58.200 -0.403 0.000 0.876 125 S CB 2.207 65.261 63.200 -0.244 0.000 1.105 125 S HN 0.757 nan 8.310 nan 0.000 0.470 126 V N 1.907 121.622 119.914 -0.331 0.000 2.815 126 V HA 0.586 4.705 4.120 -0.001 0.000 0.314 126 V C -0.488 175.510 176.094 -0.160 0.000 1.064 126 V CA -0.535 61.629 62.300 -0.226 0.000 0.952 126 V CB 1.854 33.687 31.823 0.016 0.000 1.020 126 V HN 0.953 nan 8.190 nan 0.000 0.439 127 E N 3.848 123.973 120.200 -0.125 0.000 2.501 127 E HA 0.448 4.798 4.350 -0.001 0.000 0.201 127 E C 0.014 176.575 176.600 -0.065 0.000 1.016 127 E CA 0.431 56.771 56.400 -0.100 0.000 0.920 127 E CB 1.174 30.817 29.700 -0.096 0.000 1.023 127 E HN 0.703 nan 8.360 nan 0.000 0.474 128 A N 2.238 125.029 122.820 -0.049 0.000 2.459 128 A HA 0.578 4.898 4.320 -0.001 0.000 0.296 128 A C -2.790 174.786 177.584 -0.014 0.000 1.039 128 A CA -1.380 50.641 52.037 -0.026 0.000 0.698 128 A CB 1.899 20.889 19.000 -0.017 0.000 1.261 128 A HN -0.168 nan 8.150 nan 0.000 0.405 129 P HA 0.405 nan 4.420 nan 0.000 0.224 129 P C -1.164 176.143 177.300 0.011 0.000 1.784 129 P CA -0.135 62.968 63.100 0.006 0.000 1.198 129 P CB 0.488 32.194 31.700 0.009 0.000 1.654 130 K N 1.328 121.735 120.400 0.012 0.000 2.535 130 K HA 0.447 4.767 4.320 -0.001 0.000 0.250 130 K C -0.122 176.486 176.600 0.012 0.000 0.948 130 K CA -0.445 55.849 56.287 0.011 0.000 0.796 130 K CB 1.413 33.917 32.500 0.008 0.000 1.216 130 K HN -0.113 nan 8.250 nan 0.000 0.432 131 T N 2.885 117.446 114.554 0.011 0.000 3.163 131 T HA 0.139 4.488 4.350 -0.001 0.000 0.252 131 T C 0.627 175.328 174.700 0.001 0.000 1.056 131 T CA -0.022 62.081 62.100 0.006 0.000 0.947 131 T CB 0.058 68.930 68.868 0.007 0.000 1.016 131 T HN 0.326 nan 8.240 nan 0.000 0.554 132 K N 0.910 121.313 120.400 0.004 0.000 2.536 132 K HA 0.335 4.655 4.320 -0.001 0.000 0.203 132 K C 0.512 177.115 176.600 0.004 0.000 1.063 132 K CA 0.019 56.308 56.287 0.003 0.000 1.063 132 K CB 0.681 33.184 32.500 0.005 0.000 0.843 132 K HN 0.275 nan 8.250 nan 0.000 0.521 133 L N -0.910 120.318 121.223 0.007 0.000 2.806 133 L HA 0.295 4.634 4.340 -0.001 0.000 0.242 133 L C 1.224 178.105 176.870 0.019 0.000 1.068 133 L CA 0.796 55.643 54.840 0.011 0.000 0.923 133 L CB 0.097 42.163 42.059 0.012 0.000 1.364 133 L HN 0.007 nan 8.230 nan 0.000 0.511 134 L N 0.316 121.551 121.223 0.020 0.000 2.376 134 L HA 0.066 4.405 4.340 -0.001 0.000 0.219 134 L C 2.495 179.369 176.870 0.007 0.000 1.133 134 L CA 0.919 55.778 54.840 0.032 0.000 0.816 134 L CB -0.372 41.705 42.059 0.029 0.000 0.933 134 L HN 0.408 nan 8.230 nan 0.000 0.449 135 A N -0.400 122.416 122.820 -0.006 0.000 1.933 135 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 135 A C 1.905 179.481 177.584 -0.012 0.000 1.175 135 A CA 1.273 53.298 52.037 -0.019 0.000 0.628 135 A CB -0.296 18.694 19.000 -0.016 0.000 0.814 135 A HN 0.536 nan 8.150 nan 0.000 0.444 136 Q N -1.436 118.366 119.800 0.003 0.000 2.253 136 Q HA 0.223 4.563 4.340 -0.001 0.000 0.210 136 Q C 0.555 176.567 176.000 0.021 0.000 0.907 136 Q CA 0.401 56.208 55.803 0.008 0.000 0.948 136 Q CB 0.065 28.809 28.738 0.010 0.000 1.033 136 Q HN 0.598 nan 8.270 nan 0.000 0.471 137 K N -0.177 120.237 120.400 0.023 0.000 2.646 137 K HA 0.116 4.436 4.320 -0.001 0.000 0.177 137 K C -0.358 176.256 176.600 0.022 0.000 1.222 137 K CA 0.162 56.491 56.287 0.071 0.000 1.138 137 K CB 0.770 33.346 32.500 0.126 0.000 0.955 137 K HN 0.158 nan 8.250 nan 0.000 0.524 138 L N -0.804 120.382 121.223 -0.063 0.000 1.537 138 L HA 0.158 4.497 4.340 -0.001 0.000 0.162 138 L C 0.578 177.369 176.870 -0.132 0.000 1.295 138 L CA 0.438 55.175 54.840 -0.172 0.000 1.245 138 L CB 0.100 41.982 42.059 -0.295 0.000 2.567 138 L HN -0.204 nan 8.230 nan 0.000 0.494 139 K N 0.722 121.064 120.400 -0.098 0.000 2.044 139 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 139 K C 1.317 177.886 176.600 -0.052 0.000 1.049 139 K CA 2.109 58.353 56.287 -0.072 0.000 0.927 139 K CB -0.606 31.860 32.500 -0.057 0.000 0.713 139 K HN 0.423 nan 8.250 nan 0.000 0.443 140 D N 0.454 120.830 120.400 -0.039 0.000 2.221 140 D HA -0.101 4.539 4.640 -0.001 0.000 0.204 140 D C 1.535 177.819 176.300 -0.027 0.000 0.982 140 D CA 1.028 55.014 54.000 -0.024 0.000 0.857 140 D CB -0.102 40.692 40.800 -0.009 0.000 0.934 140 D HN 0.252 nan 8.370 nan 0.000 0.475 141 M N -0.665 118.910 119.600 -0.043 0.000 2.494 141 M HA 0.315 4.795 4.480 -0.001 0.000 0.232 141 M C 0.546 176.810 176.300 -0.060 0.000 1.137 141 M CA 0.049 55.321 55.300 -0.046 0.000 1.012 141 M CB 0.573 33.135 32.600 -0.063 0.000 1.567 141 M HN -0.032 nan 8.290 nan 0.000 0.486 142 A N 1.193 123.977 122.820 -0.059 0.000 2.930 142 A HA -0.159 4.160 4.320 -0.001 0.000 0.273 142 A C -0.298 177.243 177.584 -0.072 0.000 1.435 142 A CA 0.489 52.493 52.037 -0.054 0.000 0.780 142 A CB -2.222 16.756 19.000 -0.038 0.000 1.034 142 A HN 0.533 nan 8.150 nan 0.000 0.562 143 L N -0.370 120.792 121.223 -0.101 0.000 2.377 143 L HA 0.668 5.008 4.340 -0.001 0.000 0.270 143 L C -0.373 176.416 176.870 -0.135 0.000 0.991 143 L CA -0.283 54.480 54.840 -0.129 0.000 0.851 143 L CB 1.799 43.751 42.059 -0.178 0.000 1.218 143 L HN 0.441 nan 8.230 nan 0.000 0.420 144 E N 1.580 121.712 120.200 -0.113 0.000 2.308 144 E HA 0.364 4.714 4.350 -0.001 0.000 0.275 144 E C -1.307 175.237 176.600 -0.093 0.000 0.890 144 E CA -0.821 55.522 56.400 -0.095 0.000 0.754 144 E CB 1.814 31.485 29.700 -0.048 0.000 1.207 144 E HN 0.412 nan 8.360 nan 0.000 0.426 145 D N 0.404 120.737 120.400 -0.112 0.000 2.812 145 D HA -0.129 4.511 4.640 -0.001 0.000 0.237 145 D C -0.998 175.007 176.300 -0.492 0.000 1.162 145 D CA 0.828 54.769 54.000 -0.098 0.000 0.740 145 D CB -0.872 40.077 40.800 0.248 0.000 1.000 145 D HN 0.184 nan 8.370 nan 0.000 0.416 146 V N -1.217 118.269 119.914 -0.712 0.000 2.513 146 V HA 0.441 4.561 4.120 -0.001 0.000 0.299 146 V C 1.140 176.626 176.094 -1.013 0.000 1.035 146 V CA -1.210 60.696 62.300 -0.657 0.000 0.889 146 V CB 1.859 33.469 31.823 -0.355 0.000 0.988 146 V HN 0.114 nan 8.190 nan 0.000 0.440 147 L N 4.978 125.652 121.223 -0.915 0.000 2.083 147 L HA 0.170 4.510 4.340 -0.001 0.000 0.209 147 L C 1.220 177.943 176.870 -0.244 0.000 1.083 147 L CA 1.492 56.012 54.840 -0.534 0.000 0.752 147 L CB -0.716 41.314 42.059 -0.048 0.000 0.899 147 L HN 0.792 nan 8.230 nan 0.000 0.433 148 I N -0.322 120.128 120.570 -0.200 0.000 6.835 148 I HA -0.262 3.908 4.170 -0.001 0.000 0.126 148 I C -0.197 175.913 176.117 -0.013 0.000 1.824 148 I CA -0.214 61.026 61.300 -0.100 0.000 2.065 148 I CB -1.791 36.152 38.000 -0.095 0.000 3.539 148 I HN 0.065 nan 8.210 nan 0.000 0.178 149 I N 2.282 122.850 120.570 -0.003 0.000 2.683 149 I HA 0.039 4.209 4.170 -0.001 0.000 0.286 149 I C 1.062 177.212 176.117 0.055 0.000 1.175 149 I CA 1.209 62.529 61.300 0.033 0.000 1.429 149 I CB 0.516 38.534 38.000 0.030 0.000 1.371 149 I HN 0.312 nan 8.210 nan 0.000 0.569 150 T N 4.566 119.178 114.554 0.097 0.000 2.824 150 T HA 0.499 4.848 4.350 -0.001 0.000 0.282 150 T C 0.834 175.600 174.700 0.111 0.000 0.993 150 T CA -0.554 61.619 62.100 0.123 0.000 0.967 150 T CB 1.994 70.983 68.868 0.200 0.000 0.960 150 T HN 0.772 nan 8.240 nan 0.000 0.441 151 G N 0.823 109.674 108.800 0.085 0.000 2.848 151 G HA2 0.124 4.084 3.960 -0.001 0.000 0.213 151 G HA3 0.124 4.084 3.960 -0.001 0.000 0.213 151 G C 0.878 175.820 174.900 0.070 0.000 1.101 151 G CA -0.165 44.977 45.100 0.071 0.000 0.778 151 G HN 0.675 nan 8.290 nan 0.000 0.536 152 E N -0.097 120.146 120.200 0.071 0.000 2.042 152 E HA 0.269 4.619 4.350 -0.001 0.000 0.189 152 E C -0.111 176.528 176.600 0.064 0.000 0.974 152 E CA 0.137 56.568 56.400 0.052 0.000 0.806 152 E CB 0.051 29.772 29.700 0.035 0.000 0.769 152 E HN 0.183 nan 8.360 nan 0.000 0.451 153 L N 1.617 122.898 121.223 0.097 0.000 2.445 153 L HA -0.155 4.184 4.340 -0.001 0.000 0.598 153 L C -0.915 175.874 176.870 -0.135 0.000 1.000 153 L CA -0.086 54.856 54.840 0.170 0.000 1.297 153 L CB -0.802 41.457 42.059 0.335 0.000 1.925 153 L HN 0.185 nan 8.230 nan 0.000 0.950 154 D N 2.089 122.147 120.400 -0.571 0.000 2.481 154 D HA 0.521 5.161 4.640 -0.001 0.000 0.244 154 D C 0.552 176.116 176.300 -1.227 0.000 1.057 154 D CA -0.632 53.002 54.000 -0.611 0.000 0.848 154 D CB 1.438 42.043 40.800 -0.325 0.000 1.388 154 D HN 0.389 nan 8.370 nan 0.000 0.475 155 E N 1.963 121.768 120.200 -0.660 0.000 2.474 155 E HA 0.092 4.442 4.350 -0.001 0.000 0.195 155 E C 0.190 176.661 176.600 -0.214 0.000 1.039 155 E CA 0.228 56.360 56.400 -0.446 0.000 0.881 155 E CB 0.025 29.658 29.700 -0.112 0.000 0.970 155 E HN 0.502 nan 8.360 nan 0.000 0.486 156 N N -0.052 118.508 118.700 -0.234 0.000 2.282 156 N HA 0.146 4.886 4.740 -0.001 0.000 0.185 156 N C 1.466 176.937 175.510 -0.064 0.000 1.099 156 N CA -0.033 52.959 53.050 -0.097 0.000 0.878 156 N CB 0.451 38.888 38.487 -0.085 0.000 0.993 156 N HN -0.007 nan 8.380 nan 0.000 0.481 157 L N -0.207 120.925 121.223 -0.152 0.000 2.313 157 L HA 0.092 4.432 4.340 -0.001 0.000 0.214 157 L C 0.288 177.287 176.870 0.215 0.000 1.119 157 L CA 0.625 55.459 54.840 -0.011 0.000 0.809 157 L CB -0.018 42.003 42.059 -0.063 0.000 0.933 157 L HN 0.176 nan 8.230 nan 0.000 0.449 158 F N -0.361 119.602 119.950 0.021 0.000 2.730 158 F HA 0.277 4.803 4.527 -0.001 0.000 0.295 158 F C 1.056 176.865 175.800 0.015 0.000 1.143 158 F CA -0.104 57.906 58.000 0.017 0.000 1.367 158 F CB -0.509 38.500 39.000 0.016 0.000 0.970 158 F HN -0.049 nan 8.300 nan 0.000 0.514 159 L N -1.634 119.695 121.223 0.175 0.000 2.511 159 L HA 0.450 4.790 4.340 -0.001 0.000 0.173 159 L C 1.287 178.206 176.870 0.081 0.000 1.160 159 L CA 0.202 55.103 54.840 0.103 0.000 0.964 159 L CB -0.463 41.636 42.059 0.067 0.000 1.892 159 L HN -0.060 nan 8.230 nan 0.000 0.497 160 A N -0.153 122.707 122.820 0.067 0.000 2.301 160 A HA 0.655 4.974 4.320 -0.001 0.000 0.287 160 A C 0.826 178.445 177.584 0.057 0.000 1.274 160 A CA 0.527 52.593 52.037 0.050 0.000 0.865 160 A CB 0.378 19.398 19.000 0.033 0.000 1.324 160 A HN 0.916 nan 8.150 nan 0.000 0.508 161 A N -1.774 121.065 122.820 0.033 0.000 3.380 161 A HA -0.106 4.214 4.320 -0.001 0.000 0.225 161 A C 0.742 178.334 177.584 0.013 0.000 1.323 161 A CA 1.350 53.398 52.037 0.018 0.000 0.980 161 A CB -1.849 17.170 19.000 0.032 0.000 1.098 161 A HN 0.935 nan 8.150 nan 0.000 0.727 162 R N -1.566 118.945 120.500 0.018 0.000 2.435 162 R HA 0.185 4.524 4.340 -0.001 0.000 0.276 162 R C 1.126 177.449 176.300 0.038 0.000 0.866 162 R CA 0.377 56.496 56.100 0.032 0.000 1.085 162 R CB -0.139 30.194 30.300 0.055 0.000 1.751 162 R HN 0.443 nan 8.270 nan 0.000 0.463 163 N N 0.809 119.526 118.700 0.027 0.000 2.373 163 N HA 0.034 4.774 4.740 -0.001 0.000 0.181 163 N C -0.364 175.162 175.510 0.027 0.000 1.082 163 N CA 0.156 53.233 53.050 0.045 0.000 0.885 163 N CB 0.567 39.077 38.487 0.039 0.000 0.977 163 N HN -0.060 nan 8.380 nan 0.000 0.462 164 L N 2.789 123.978 121.223 -0.057 0.000 2.260 164 L HA 0.167 4.507 4.340 -0.001 0.000 0.289 164 L C 1.590 178.297 176.870 -0.271 0.000 1.057 164 L CA -0.313 54.387 54.840 -0.234 0.000 0.811 164 L CB 0.572 42.486 42.059 -0.243 0.000 1.184 164 L HN 0.126 nan 8.230 nan 0.000 0.429 165 H N 3.338 122.431 119.070 0.039 0.000 2.387 165 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 165 H C 0.970 176.342 175.328 0.074 0.000 1.099 165 H CA 1.770 57.849 56.048 0.052 0.000 1.315 165 H CB -0.199 29.590 29.762 0.045 0.000 1.380 165 H HN 0.658 nan 8.280 nan 0.000 0.513 166 K N 1.004 121.235 120.400 -0.282 0.000 2.097 166 K HA 0.017 4.336 4.320 -0.001 0.000 0.206 166 K C 1.218 177.812 176.600 -0.009 0.000 1.049 166 K CA 0.821 57.092 56.287 -0.028 0.000 0.933 166 K CB 0.078 32.516 32.500 -0.104 0.000 0.717 166 K HN 0.089 nan 8.250 nan 0.000 0.442 167 V N 2.426 122.285 119.914 -0.093 0.000 2.743 167 V HA 0.166 4.286 4.120 -0.001 0.000 0.301 167 V C -1.306 174.765 176.094 -0.037 0.000 1.057 167 V CA -0.355 61.890 62.300 -0.090 0.000 1.006 167 V CB 1.321 33.083 31.823 -0.101 0.000 1.024 167 V HN 0.488 nan 8.190 nan 0.000 0.473 168 D N 3.570 123.943 120.400 -0.045 0.000 2.706 168 D HA 0.166 4.806 4.640 -0.001 0.000 0.229 168 D C -1.685 174.604 176.300 -0.017 0.000 1.145 168 D CA -0.383 53.623 54.000 0.010 0.000 0.746 168 D CB 1.348 42.199 40.800 0.086 0.000 2.093 168 D HN 0.398 nan 8.370 nan 0.000 0.473 169 V N 1.300 121.238 119.914 0.039 0.000 2.380 169 V HA 0.447 4.567 4.120 -0.001 0.000 0.286 169 V C 0.279 176.404 176.094 0.051 0.000 1.015 169 V CA -0.625 61.716 62.300 0.069 0.000 0.834 169 V CB 1.276 33.210 31.823 0.184 0.000 1.009 169 V HN 0.557 nan 8.190 nan 0.000 0.428 170 R N 3.120 123.640 120.500 0.033 0.000 2.549 170 R HA 0.654 4.994 4.340 -0.001 0.000 0.259 170 R C -0.595 175.712 176.300 0.013 0.000 1.095 170 R CA -0.185 55.926 56.100 0.018 0.000 1.148 170 R CB 0.831 31.156 30.300 0.042 0.000 1.181 170 R HN 0.728 nan 8.270 nan 0.000 0.571 171 D N -0.829 119.565 120.400 -0.011 0.000 2.610 171 D HA 0.349 4.988 4.640 -0.001 0.000 0.271 171 D C -0.883 175.418 176.300 0.001 0.000 1.174 171 D CA -0.489 53.507 54.000 -0.007 0.000 0.949 171 D CB 1.899 42.652 40.800 -0.079 0.000 1.430 171 D HN 0.528 nan 8.370 nan 0.000 0.467 172 A N 0.010 122.836 122.820 0.011 0.000 2.462 172 A HA 0.311 4.631 4.320 -0.001 0.000 0.261 172 A C 0.360 177.945 177.584 0.003 0.000 1.323 172 A CA 0.075 52.120 52.037 0.014 0.000 0.913 172 A CB -0.463 18.553 19.000 0.026 0.000 1.028 172 A HN 0.382 nan 8.150 nan 0.000 0.511 173 T N -3.830 110.718 114.554 -0.010 0.000 2.840 173 T HA 0.542 4.892 4.350 -0.001 0.000 0.287 173 T C 0.528 175.216 174.700 -0.021 0.000 0.991 173 T CA -0.005 62.086 62.100 -0.015 0.000 0.964 173 T CB 1.117 69.975 68.868 -0.018 0.000 0.954 173 T HN 1.634 nan 8.240 nan 0.000 0.438 174 G N 3.278 112.065 108.800 -0.021 0.000 2.256 174 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.272 174 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.272 174 G C 0.050 174.938 174.900 -0.021 0.000 1.076 174 G CA -0.259 44.825 45.100 -0.026 0.000 0.882 174 G HN 1.028 nan 8.290 nan 0.000 0.497 175 I N 1.173 121.730 120.570 -0.021 0.000 2.573 175 I HA 0.077 4.247 4.170 -0.001 0.000 0.295 175 I C 0.448 176.550 176.117 -0.025 0.000 1.141 175 I CA -0.246 61.045 61.300 -0.015 0.000 1.364 175 I CB -0.166 37.827 38.000 -0.012 0.000 1.447 175 I HN 0.135 nan 8.210 nan 0.000 0.571 176 D N 8.552 128.954 120.400 0.003 0.000 2.443 176 D HA 0.032 4.672 4.640 -0.001 0.000 0.239 176 D C -1.290 174.989 176.300 -0.035 0.000 1.136 176 D CA -0.705 53.323 54.000 0.048 0.000 0.879 176 D CB 0.585 41.486 40.800 0.167 0.000 1.195 176 D HN 0.293 nan 8.370 nan 0.000 0.443 177 P HA -0.065 nan 4.420 nan 0.000 0.223 177 P C -0.515 176.623 177.300 -0.270 0.000 1.144 177 P CA 0.832 63.830 63.100 -0.170 0.000 0.783 177 P CB 0.420 32.040 31.700 -0.132 0.000 0.771 178 V N -0.371 119.267 119.914 -0.459 0.000 2.447 178 V HA 0.357 4.476 4.120 -0.001 0.000 0.292 178 V C 0.162 176.077 176.094 -0.298 0.000 1.021 178 V CA 0.064 62.066 62.300 -0.497 0.000 0.850 178 V CB 1.331 32.588 31.823 -0.943 0.000 1.005 178 V HN 0.129 nan 8.190 nan 0.000 0.426 179 S N 3.254 118.858 115.700 -0.160 0.000 4.183 179 S HA 0.143 4.613 4.470 -0.001 0.000 0.088 179 S C 0.030 174.646 174.600 0.028 0.000 0.846 179 S CA -0.216 57.940 58.200 -0.072 0.000 1.052 179 S CB -0.917 62.302 63.200 0.030 0.000 0.789 179 S HN 0.406 nan 8.310 nan 0.000 0.745 180 L N 1.016 122.234 121.223 -0.008 0.000 2.993 180 L HA 0.528 4.868 4.340 -0.001 0.000 0.264 180 L C 1.522 178.416 176.870 0.039 0.000 1.154 180 L CA 0.162 55.034 54.840 0.053 0.000 0.972 180 L CB 0.218 42.294 42.059 0.029 0.000 1.373 180 L HN 0.522 nan 8.230 nan 0.000 0.564 181 I N -3.656 116.905 120.570 -0.015 0.000 4.018 181 I HA 0.389 4.559 4.170 -0.001 0.000 0.337 181 I C 1.684 177.763 176.117 -0.064 0.000 1.327 181 I CA 0.313 61.605 61.300 -0.012 0.000 1.100 181 I CB 0.303 38.297 38.000 -0.010 0.000 1.025 181 I HN -0.010 nan 8.210 nan 0.000 0.396 182 A N 0.544 123.278 122.820 -0.144 0.000 2.303 182 A HA 0.474 4.794 4.320 -0.001 0.000 0.217 182 A C 0.096 177.391 177.584 -0.483 0.000 1.205 182 A CA 0.326 52.165 52.037 -0.329 0.000 0.875 182 A CB 0.036 18.751 19.000 -0.474 0.000 0.910 182 A HN 0.347 nan 8.150 nan 0.000 0.501 183 F N 0.012 119.958 119.950 -0.008 0.000 2.574 183 F HA 0.264 4.791 4.527 -0.001 0.000 0.313 183 F C 0.716 176.513 175.800 -0.005 0.000 1.130 183 F CA -1.640 56.356 58.000 -0.006 0.000 0.936 183 F CB 1.564 40.558 39.000 -0.010 0.000 1.219 183 F HN 0.217 nan 8.300 nan 0.000 0.445 184 D N 1.551 122.078 120.400 0.211 0.000 2.137 184 D HA -0.068 4.572 4.640 -0.001 0.000 0.202 184 D C -0.090 176.255 176.300 0.076 0.000 0.970 184 D CA 0.917 54.982 54.000 0.109 0.000 0.837 184 D CB 0.245 41.087 40.800 0.069 0.000 0.981 184 D HN 0.383 nan 8.370 nan 0.000 0.475 185 K N 0.431 120.866 120.400 0.058 0.000 2.118 185 K HA 0.552 4.872 4.320 -0.001 0.000 0.267 185 K C -0.714 175.847 176.600 -0.065 0.000 0.991 185 K CA -0.684 55.590 56.287 -0.022 0.000 0.916 185 K CB 2.936 35.396 32.500 -0.066 0.000 1.041 185 K HN -0.078 nan 8.250 nan 0.000 0.455 186 V N 2.019 121.887 119.914 -0.076 0.000 2.851 186 V HA 0.038 4.157 4.120 -0.001 0.000 0.307 186 V C 0.887 176.924 176.094 -0.094 0.000 1.129 186 V CA -0.809 61.430 62.300 -0.102 0.000 0.932 186 V CB 1.852 33.652 31.823 -0.038 0.000 1.024 186 V HN 0.629 nan 8.190 nan 0.000 0.426 187 V N 2.727 122.572 119.914 -0.115 0.000 2.323 187 V HA -0.001 4.118 4.120 -0.001 0.000 0.244 187 V C 0.831 176.894 176.094 -0.051 0.000 1.041 187 V CA 1.901 64.138 62.300 -0.106 0.000 1.025 187 V CB -0.495 31.236 31.823 -0.154 0.000 0.656 187 V HN 1.088 nan 8.190 nan 0.000 0.451 188 M N 0.215 119.802 119.600 -0.021 0.000 7.092 188 M HA -0.147 4.333 4.480 -0.001 0.000 0.157 188 M C -0.322 175.994 176.300 0.027 0.000 0.645 188 M CA 0.847 56.153 55.300 0.009 0.000 1.294 188 M CB -1.032 31.573 32.600 0.008 0.000 0.567 188 M HN 0.700 nan 8.290 nan 0.000 0.190 189 T N 1.389 115.966 114.554 0.039 0.000 2.901 189 T HA 0.928 5.278 4.350 -0.001 0.000 0.293 189 T C 0.729 175.454 174.700 0.041 0.000 1.084 189 T CA -0.346 61.781 62.100 0.046 0.000 1.008 189 T CB 1.636 70.536 68.868 0.053 0.000 1.170 189 T HN 1.584 nan 8.240 nan 0.000 0.509 190 A N 0.635 123.478 122.820 0.038 0.000 1.969 190 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 190 A C 1.842 179.449 177.584 0.038 0.000 1.169 190 A CA 1.544 53.603 52.037 0.036 0.000 0.635 190 A CB -0.962 18.057 19.000 0.031 0.000 0.810 190 A HN 0.920 nan 8.150 nan 0.000 0.445 191 D N 0.569 120.991 120.400 0.036 0.000 2.144 191 D HA -0.108 4.532 4.640 -0.001 0.000 0.199 191 D C 2.119 178.442 176.300 0.038 0.000 0.984 191 D CA 1.494 55.515 54.000 0.035 0.000 0.834 191 D CB -0.332 40.490 40.800 0.036 0.000 0.955 191 D HN 0.477 nan 8.370 nan 0.000 0.465 192 A N 1.094 123.940 122.820 0.043 0.000 1.929 192 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 192 A C 2.598 180.211 177.584 0.049 0.000 1.176 192 A CA 0.748 52.812 52.037 0.045 0.000 0.628 192 A CB -0.632 18.396 19.000 0.046 0.000 0.816 192 A HN 0.122 nan 8.150 nan 0.000 0.444 193 V N 1.096 121.043 119.914 0.055 0.000 2.282 193 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 193 V C 2.401 178.530 176.094 0.058 0.000 1.057 193 V CA 2.194 64.537 62.300 0.070 0.000 1.032 193 V CB -0.769 31.100 31.823 0.076 0.000 0.645 193 V HN 0.454 nan 8.190 nan 0.000 0.447 194 K N 0.281 120.708 120.400 0.044 0.000 2.152 194 K HA -0.215 4.104 4.320 -0.001 0.000 0.206 194 K C 2.050 178.666 176.600 0.026 0.000 1.048 194 K CA 1.515 57.821 56.287 0.033 0.000 0.933 194 K CB -0.452 32.065 32.500 0.028 0.000 0.721 194 K HN 0.602 nan 8.250 nan 0.000 0.447 195 Q N 0.280 120.097 119.800 0.029 0.000 2.250 195 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 195 Q C 1.720 177.731 176.000 0.019 0.000 0.941 195 Q CA 0.822 56.639 55.803 0.023 0.000 0.872 195 Q CB 0.300 29.053 28.738 0.026 0.000 0.965 195 Q HN 0.249 nan 8.270 nan 0.000 0.480 196 V N -1.756 118.172 119.914 0.023 0.000 3.646 196 V HA 0.071 4.190 4.120 -0.001 0.000 0.277 196 V C 0.655 176.755 176.094 0.010 0.000 1.274 196 V CA 0.548 62.861 62.300 0.021 0.000 1.164 196 V CB -0.301 31.541 31.823 0.033 0.000 0.926 196 V HN 0.177 nan 8.190 nan 0.000 0.442 197 E N 1.907 122.109 120.200 0.004 0.000 2.419 197 E HA 0.131 4.480 4.350 -0.001 0.000 0.190 197 E C 0.443 177.038 176.600 -0.007 0.000 1.040 197 E CA 0.579 56.972 56.400 -0.010 0.000 0.900 197 E CB 0.272 29.965 29.700 -0.011 0.000 1.054 197 E HN 0.973 nan 8.360 nan 0.000 0.462 198 E N -0.908 119.293 120.200 0.002 0.000 3.042 198 E HA 0.164 4.514 4.350 -0.001 0.000 0.144 198 E C 0.428 177.036 176.600 0.012 0.000 0.893 198 E CA 0.012 56.415 56.400 0.006 0.000 1.422 198 E CB -0.359 29.345 29.700 0.005 0.000 0.997 198 E HN 0.048 nan 8.360 nan 0.000 0.420 199 M N -0.160 119.448 119.600 0.013 0.000 2.075 199 M HA 0.375 4.855 4.480 -0.001 0.000 0.358 199 M C 0.365 176.678 176.300 0.021 0.000 0.855 199 M CA 0.280 55.589 55.300 0.014 0.000 1.148 199 M CB 1.058 33.660 32.600 0.002 0.000 2.163 199 M HN 0.095 nan 8.290 nan 0.000 0.734 200 L N -0.489 120.747 121.223 0.022 0.000 3.520 200 L HA 0.676 5.016 4.340 -0.001 0.000 0.323 200 L C 0.016 176.898 176.870 0.019 0.000 1.246 200 L CA -0.343 54.514 54.840 0.028 0.000 1.085 200 L CB 1.070 43.139 42.059 0.017 0.000 1.477 200 L HN 0.155 nan 8.230 nan 0.000 0.624 201 A N 0.000 122.825 122.820 0.008 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 201 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486