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 2v9x_1_K DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 3.711 124.215 120.500 0.008 0.000 2.536 2 R HA 0.638 4.978 4.340 -0.000 0.000 0.279 2 R C -0.758 175.546 176.300 0.006 0.000 1.001 2 R CA -0.750 55.357 56.100 0.012 0.000 1.027 2 R CB 1.151 31.454 30.300 0.005 0.000 1.096 2 R HN 0.768 nan 8.270 nan 0.000 0.502 3 L N 2.742 123.960 121.223 -0.009 0.000 2.462 3 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 3 L C 1.093 177.975 176.870 0.020 0.000 1.166 3 L CA -0.499 54.324 54.840 -0.028 0.000 0.880 3 L CB 0.047 42.019 42.059 -0.145 0.000 1.142 3 L HN 0.729 nan 8.230 nan 0.000 0.473 4 C N 0.730 120.048 119.300 0.030 0.000 2.639 4 C HA 0.144 4.604 4.460 -0.000 0.000 0.360 4 C C 1.731 176.750 174.990 0.048 0.000 1.351 4 C CA -0.365 58.676 59.018 0.038 0.000 2.408 4 C CB 0.656 28.419 27.740 0.038 0.000 2.517 4 C HN 0.959 nan 8.230 nan 0.000 0.696 5 D N 1.309 121.739 120.400 0.050 0.000 2.157 5 D HA -0.316 4.324 4.640 -0.000 0.000 0.191 5 D C 1.901 178.235 176.300 0.058 0.000 1.004 5 D CA 2.265 56.298 54.000 0.055 0.000 0.854 5 D CB -0.596 40.232 40.800 0.047 0.000 0.936 5 D HN 0.829 nan 8.370 nan 0.000 0.446 6 R N 0.759 121.293 120.500 0.056 0.000 2.091 6 R HA -0.159 4.180 4.340 -0.000 0.000 0.238 6 R C 1.439 177.793 176.300 0.089 0.000 1.136 6 R CA 1.962 58.099 56.100 0.063 0.000 0.959 6 R CB -0.345 29.988 30.300 0.055 0.000 0.856 6 R HN 0.088 nan 8.270 nan 0.000 0.437 7 D N 0.021 120.482 120.400 0.103 0.000 2.183 7 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 7 D C 1.912 178.327 176.300 0.191 0.000 0.969 7 D CA 1.120 55.226 54.000 0.178 0.000 0.842 7 D CB -0.030 40.871 40.800 0.168 0.000 0.957 7 D HN 0.349 nan 8.370 nan 0.000 0.484 8 I N 1.183 121.791 120.570 0.062 0.000 2.226 8 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 8 I C 2.218 178.377 176.117 0.071 0.000 1.100 8 I CA 1.148 62.452 61.300 0.005 0.000 1.374 8 I CB -0.195 37.825 38.000 0.032 0.000 1.057 8 I HN -0.035 nan 8.210 nan 0.000 0.413 9 E N 0.925 121.173 120.200 0.080 0.000 2.085 9 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 9 E C 2.347 179.000 176.600 0.089 0.000 0.994 9 E CA 1.402 57.845 56.400 0.071 0.000 0.801 9 E CB -0.225 29.509 29.700 0.057 0.000 0.743 9 E HN 0.543 nan 8.360 nan 0.000 0.453 10 A N 0.587 123.482 122.820 0.125 0.000 1.898 10 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 10 A C 1.670 179.319 177.584 0.107 0.000 1.181 10 A CA 1.097 53.197 52.037 0.104 0.000 0.620 10 A CB -0.887 18.182 19.000 0.115 0.000 0.819 10 A HN 0.318 nan 8.150 nan 0.000 0.442 11 W N 0.091 121.358 121.300 -0.056 0.000 2.363 11 W HA -0.037 4.623 4.660 -0.000 0.000 0.296 11 W C 2.043 178.507 176.519 -0.090 0.000 1.212 11 W CA 1.080 58.376 57.345 -0.082 0.000 1.260 11 W CB -0.668 28.716 29.460 -0.127 0.000 1.131 11 W HN 0.229 nan 8.180 nan 0.000 0.530 12 L N -0.344 120.958 121.223 0.132 0.000 2.056 12 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 12 L C 2.118 179.003 176.870 0.025 0.000 1.078 12 L CA 1.322 56.191 54.840 0.049 0.000 0.749 12 L CB -0.827 41.248 42.059 0.028 0.000 0.901 12 L HN -0.125 nan 8.230 nan 0.000 0.433 13 D N -0.033 120.381 120.400 0.023 0.000 2.097 13 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 13 D C 2.000 178.287 176.300 -0.022 0.000 0.989 13 D CA 1.228 55.228 54.000 0.001 0.000 0.827 13 D CB -0.070 40.731 40.800 0.002 0.000 0.966 13 D HN 0.324 nan 8.370 nan 0.000 0.456 14 E N -0.328 119.844 120.200 -0.046 0.000 2.409 14 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 14 E C 1.134 177.691 176.600 -0.072 0.000 1.024 14 E CA 0.766 57.114 56.400 -0.086 0.000 0.861 14 E CB -0.122 29.475 29.700 -0.172 0.000 0.788 14 E HN 0.313 nan 8.360 nan 0.000 0.521 15 G N 0.756 109.533 108.800 -0.037 0.000 2.162 15 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 15 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 15 G C 0.910 175.798 174.900 -0.020 0.000 0.976 15 G CA 0.554 45.640 45.100 -0.023 0.000 0.655 15 G HN 0.245 nan 8.290 nan 0.000 0.533 16 R N -0.965 119.515 120.500 -0.034 0.000 2.082 16 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 16 R C 1.427 177.788 176.300 0.101 0.000 1.136 16 R CA 1.510 57.608 56.100 -0.004 0.000 0.935 16 R CB -0.289 29.942 30.300 -0.116 0.000 0.842 16 R HN 0.588 nan 8.270 nan 0.000 0.430 17 L N 0.782 122.086 121.223 0.135 0.000 2.325 17 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 17 L C -0.527 176.348 176.870 0.007 0.000 1.023 17 L CA -0.319 54.552 54.840 0.051 0.000 0.811 17 L CB 1.949 43.984 42.059 -0.041 0.000 1.249 17 L HN 0.140 nan 8.230 nan 0.000 0.431 18 S N 4.732 120.432 115.700 -0.001 0.000 2.536 18 S HA 0.818 5.288 4.470 -0.000 0.000 0.287 18 S C -0.799 173.812 174.600 0.018 0.000 1.101 18 S CA -0.709 57.493 58.200 0.003 0.000 0.950 18 S CB 1.249 64.453 63.200 0.006 0.000 1.056 18 S HN 0.560 nan 8.310 nan 0.000 0.481 19 I N 2.613 123.197 120.570 0.023 0.000 2.478 19 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 19 I C -1.023 175.115 176.117 0.035 0.000 1.042 19 I CA -0.653 60.675 61.300 0.047 0.000 1.067 19 I CB 1.938 39.977 38.000 0.066 0.000 1.233 19 I HN 0.627 nan 8.210 nan 0.000 0.431 20 N N 7.446 126.166 118.700 0.033 0.000 2.461 20 N HA 0.392 5.132 4.740 -0.000 0.000 0.284 20 N C -2.744 172.780 175.510 0.022 0.000 1.049 20 N CA -1.252 51.810 53.050 0.022 0.000 0.889 20 N CB 2.588 41.082 38.487 0.011 0.000 1.365 20 N HN 0.252 nan 8.380 nan 0.000 0.499 21 P HA 0.089 nan 4.420 nan 0.000 0.271 21 P C -0.122 177.193 177.300 0.027 0.000 1.218 21 P CA -0.258 62.855 63.100 0.020 0.000 0.780 21 P CB 1.386 33.098 31.700 0.019 0.000 0.901 22 R N 3.512 124.026 120.500 0.024 0.000 2.401 22 R HA 0.232 4.572 4.340 -0.000 0.000 0.299 22 R C -2.025 174.293 176.300 0.031 0.000 1.064 22 R CA -1.230 54.887 56.100 0.028 0.000 1.000 22 R CB -0.479 29.834 30.300 0.022 0.000 0.973 22 R HN 0.355 nan 8.270 nan 0.000 0.438 23 P HA 0.173 nan 4.420 nan 0.000 0.275 23 P C -2.444 174.877 177.300 0.035 0.000 1.228 23 P CA -1.158 61.966 63.100 0.039 0.000 0.786 23 P CB 0.477 32.207 31.700 0.050 0.000 0.927 24 P HA -0.007 nan 4.420 nan 0.000 0.273 24 P C 0.904 178.222 177.300 0.031 0.000 1.250 24 P CA -0.175 62.941 63.100 0.028 0.000 0.793 24 P CB 0.698 32.412 31.700 0.024 0.000 1.011 25 V N 0.916 120.847 119.914 0.028 0.000 2.453 25 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 25 V C 2.329 178.440 176.094 0.029 0.000 1.068 25 V CA 2.161 64.478 62.300 0.029 0.000 1.070 25 V CB -1.315 30.523 31.823 0.025 0.000 0.664 25 V HN 0.565 nan 8.190 nan 0.000 0.461 26 E N -0.266 119.950 120.200 0.026 0.000 2.204 26 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 26 E C 2.188 178.805 176.600 0.028 0.000 0.990 26 E CA 0.690 57.105 56.400 0.025 0.000 0.821 26 E CB -0.140 29.573 29.700 0.022 0.000 0.750 26 E HN 0.419 nan 8.360 nan 0.000 0.477 27 R N -0.122 120.398 120.500 0.033 0.000 2.317 27 R HA 0.235 4.575 4.340 -0.000 0.000 0.208 27 R C 0.019 176.346 176.300 0.046 0.000 0.914 27 R CA 0.145 56.268 56.100 0.038 0.000 1.060 27 R CB 0.405 30.729 30.300 0.041 0.000 1.015 27 R HN 0.198 nan 8.270 nan 0.000 0.498 28 I N 2.618 123.216 120.570 0.046 0.000 2.390 28 I HA 0.164 4.334 4.170 -0.000 0.000 0.283 28 I C -0.953 175.192 176.117 0.046 0.000 1.016 28 I CA -0.813 60.520 61.300 0.055 0.000 1.151 28 I CB 1.248 39.283 38.000 0.059 0.000 1.293 28 I HN 0.057 nan 8.210 nan 0.000 0.458 29 N N 3.930 122.657 118.700 0.044 0.000 2.598 29 N HA 0.729 5.469 4.740 -0.000 0.000 0.263 29 N C 0.075 175.604 175.510 0.033 0.000 1.254 29 N CA -0.207 52.864 53.050 0.035 0.000 0.863 29 N CB 1.611 40.114 38.487 0.028 0.000 1.586 29 N HN 0.631 nan 8.380 nan 0.000 0.491 30 G N 0.827 109.644 108.800 0.029 0.000 2.675 30 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.312 30 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.312 30 G C 0.437 175.355 174.900 0.029 0.000 1.186 30 G CA 1.297 46.411 45.100 0.024 0.000 0.965 30 G HN 1.734 nan 8.290 nan 0.000 0.548 31 A N 0.226 123.061 122.820 0.026 0.000 2.609 31 A HA 0.714 5.034 4.320 -0.000 0.000 0.286 31 A C 0.592 178.196 177.584 0.034 0.000 1.138 31 A CA 1.600 53.655 52.037 0.030 0.000 0.960 31 A CB 0.131 19.138 19.000 0.012 0.000 1.208 31 A HN 2.165 nan 8.150 nan 0.000 0.541 32 T N -3.106 111.473 114.554 0.041 0.000 2.883 32 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 32 T C -1.036 173.705 174.700 0.068 0.000 1.158 32 T CA -0.653 61.468 62.100 0.035 0.000 1.007 32 T CB 1.712 70.584 68.868 0.006 0.000 1.186 32 T HN 0.235 nan 8.240 nan 0.000 0.499 33 V N 1.970 121.934 119.914 0.084 0.000 2.417 33 V HA 0.414 4.533 4.120 -0.000 0.000 0.291 33 V C -0.409 175.722 176.094 0.062 0.000 1.024 33 V CA -0.858 61.503 62.300 0.102 0.000 0.861 33 V CB 1.537 33.470 31.823 0.184 0.000 0.985 33 V HN 0.928 nan 8.190 nan 0.000 0.436 34 D N 3.071 123.503 120.400 0.054 0.000 2.350 34 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 34 D C 0.013 176.342 176.300 0.049 0.000 1.119 34 D CA 0.219 54.245 54.000 0.044 0.000 0.886 34 D CB 2.028 42.852 40.800 0.039 0.000 1.195 34 D HN 0.486 nan 8.370 nan 0.000 0.437 35 V N 0.171 120.111 119.914 0.044 0.000 2.919 35 V HA 0.680 4.800 4.120 -0.000 0.000 0.316 35 V C 0.028 176.150 176.094 0.047 0.000 1.077 35 V CA -1.022 61.304 62.300 0.045 0.000 0.977 35 V CB 2.164 34.009 31.823 0.037 0.000 1.039 35 V HN 0.341 nan 8.190 nan 0.000 0.441 36 R N 1.168 121.694 120.500 0.043 0.000 2.787 36 R HA 0.672 5.012 4.340 -0.000 0.000 0.271 36 R C -1.230 175.098 176.300 0.047 0.000 0.993 36 R CA -1.005 55.123 56.100 0.047 0.000 0.993 36 R CB 1.974 32.298 30.300 0.040 0.000 1.155 36 R HN 0.704 nan 8.270 nan 0.000 0.486 37 L N 1.466 122.730 121.223 0.068 0.000 2.319 37 L HA 0.309 4.649 4.340 -0.000 0.000 0.280 37 L C 0.460 177.345 176.870 0.024 0.000 1.099 37 L CA 0.562 55.448 54.840 0.076 0.000 0.828 37 L CB 1.069 43.223 42.059 0.158 0.000 1.150 37 L HN 0.762 nan 8.230 nan 0.000 0.442 38 G N 3.052 111.816 108.800 -0.059 0.000 2.489 38 G HA2 0.078 4.038 3.960 -0.000 0.000 0.271 38 G HA3 0.078 4.038 3.960 -0.000 0.000 0.271 38 G C 0.350 175.191 174.900 -0.099 0.000 1.427 38 G CA 0.208 45.255 45.100 -0.088 0.000 1.057 38 G HN 0.850 nan 8.290 nan 0.000 0.532 39 N N -1.343 117.303 118.700 -0.091 0.000 2.238 39 N HA 0.094 4.834 4.740 -0.000 0.000 0.235 39 N C -0.323 175.181 175.510 -0.011 0.000 1.209 39 N CA -0.185 52.887 53.050 0.037 0.000 0.879 39 N CB 0.608 39.163 38.487 0.113 0.000 1.136 39 N HN 0.315 nan 8.380 nan 0.000 0.517 40 K N 0.495 120.706 120.400 -0.316 0.000 2.244 40 K HA 0.453 4.773 4.320 -0.000 0.000 0.260 40 K C -1.311 174.948 176.600 -0.568 0.000 0.951 40 K CA -0.440 55.708 56.287 -0.232 0.000 0.826 40 K CB 1.351 33.757 32.500 -0.157 0.000 1.108 40 K HN -0.088 nan 8.250 nan 0.000 0.433 41 F N 0.624 120.538 119.950 -0.061 0.000 2.620 41 F HA 0.582 5.109 4.527 -0.000 0.000 0.320 41 F C -0.012 175.749 175.800 -0.065 0.000 1.069 41 F CA -0.963 56.954 58.000 -0.138 0.000 0.953 41 F CB 2.081 40.917 39.000 -0.272 0.000 1.322 41 F HN 0.203 nan 8.300 nan 0.000 0.479 42 R N -0.033 120.519 120.500 0.086 0.000 2.651 42 R HA 0.680 5.020 4.340 -0.000 0.000 0.278 42 R C -1.097 175.197 176.300 -0.010 0.000 1.010 42 R CA -0.604 55.500 56.100 0.006 0.000 0.896 42 R CB 2.462 32.689 30.300 -0.122 0.000 1.211 42 R HN 0.904 nan 8.270 nan 0.000 0.456 43 T N -1.125 113.410 114.554 -0.031 0.000 2.883 43 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 43 T C -0.633 173.897 174.700 -0.284 0.000 1.041 43 T CA -0.620 61.486 62.100 0.010 0.000 1.007 43 T CB 0.976 69.993 68.868 0.248 0.000 1.220 43 T HN 0.205 nan 8.240 nan 0.000 0.552 44 F N 0.150 120.181 119.950 0.136 0.000 2.480 44 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 44 F C 0.878 176.731 175.800 0.088 0.000 1.091 44 F CA -1.123 56.935 58.000 0.097 0.000 0.972 44 F CB 1.897 40.954 39.000 0.096 0.000 1.150 44 F HN 0.339 nan 8.300 nan 0.000 0.467 45 R N 1.396 122.014 120.500 0.197 0.000 2.332 45 R HA 0.280 4.620 4.340 -0.000 0.000 0.306 45 R C 1.033 177.360 176.300 0.044 0.000 1.117 45 R CA -0.336 55.832 56.100 0.114 0.000 1.108 45 R CB 0.951 31.255 30.300 0.005 0.000 1.126 45 R HN 1.005 nan 8.270 nan 0.000 0.548 46 G N 1.918 110.792 108.800 0.124 0.000 2.471 46 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 46 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 46 G C 1.221 176.150 174.900 0.049 0.000 1.125 46 G CA 0.283 45.438 45.100 0.091 0.000 0.775 46 G HN 0.720 nan 8.290 nan 0.000 0.548 47 H N 0.566 119.678 119.070 0.069 0.000 2.546 47 H HA -0.033 4.523 4.556 -0.000 0.000 0.277 47 H C 1.827 177.185 175.328 0.050 0.000 1.004 47 H CA 1.554 57.635 56.048 0.054 0.000 1.231 47 H CB -0.586 29.202 29.762 0.044 0.000 1.382 47 H HN 0.383 nan 8.280 nan 0.000 0.580 48 T N -2.443 111.888 114.554 -0.371 0.000 3.081 48 T HA 0.573 4.923 4.350 -0.000 0.000 0.250 48 T C 0.787 175.440 174.700 -0.078 0.000 1.100 48 T CA 0.092 62.054 62.100 -0.231 0.000 1.038 48 T CB 0.247 68.944 68.868 -0.286 0.000 0.962 48 T HN 0.551 nan 8.240 nan 0.000 0.516 49 A N -0.287 122.510 122.820 -0.038 0.000 2.587 49 A HA 0.898 5.218 4.320 -0.000 0.000 0.293 49 A C 1.014 178.634 177.584 0.062 0.000 1.087 49 A CA -0.364 51.673 52.037 -0.001 0.000 0.692 49 A CB 0.768 19.744 19.000 -0.040 0.000 1.291 49 A HN 0.256 nan 8.150 nan 0.000 0.407 50 A N 0.334 123.227 122.820 0.121 0.000 1.935 50 A HA 0.571 4.891 4.320 -0.000 0.000 0.214 50 A C 0.490 178.273 177.584 0.332 0.000 1.178 50 A CA 1.729 53.901 52.037 0.226 0.000 0.640 50 A CB -0.401 18.783 19.000 0.308 0.000 0.825 50 A HN 1.906 nan 8.150 nan 0.000 0.447 51 F N -3.877 116.084 119.950 0.018 0.000 2.858 51 F HA 0.678 5.205 4.527 -0.000 0.000 0.319 51 F C -1.575 174.238 175.800 0.022 0.000 1.166 51 F CA -1.569 56.441 58.000 0.017 0.000 0.899 51 F CB 0.852 39.859 39.000 0.013 0.000 1.332 51 F HN -0.159 nan 8.300 nan 0.000 0.461 52 I N 1.908 122.459 120.570 -0.033 0.000 2.382 52 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 52 I C -1.118 174.993 176.117 -0.010 0.000 1.002 52 I CA -0.502 60.711 61.300 -0.146 0.000 1.135 52 I CB 1.414 39.401 38.000 -0.020 0.000 1.288 52 I HN 0.498 nan 8.210 nan 0.000 0.448 53 D N 7.037 127.347 120.400 -0.150 0.000 2.453 53 D HA 0.194 4.834 4.640 -0.000 0.000 0.223 53 D C 1.020 177.345 176.300 0.041 0.000 1.183 53 D CA 0.047 54.091 54.000 0.073 0.000 0.933 53 D CB 0.861 41.703 40.800 0.070 0.000 1.038 53 D HN 0.471 nan 8.370 nan 0.000 0.513 54 L N 2.055 123.319 121.223 0.068 0.000 2.042 54 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 54 L C 1.750 178.643 176.870 0.039 0.000 1.076 54 L CA 1.180 56.049 54.840 0.049 0.000 0.749 54 L CB -0.350 41.743 42.059 0.056 0.000 0.893 54 L HN 0.370 nan 8.230 nan 0.000 0.432 55 S N -0.887 114.840 115.700 0.045 0.000 2.526 55 S HA 0.365 4.835 4.470 -0.000 0.000 0.245 55 S C 0.453 175.074 174.600 0.036 0.000 1.103 55 S CA -0.388 57.833 58.200 0.036 0.000 1.095 55 S CB 0.069 63.290 63.200 0.035 0.000 0.826 55 S HN 0.217 nan 8.310 nan 0.000 0.468 56 G N 1.770 110.590 108.800 0.034 0.000 2.525 56 G HA2 0.576 4.536 3.960 -0.000 0.000 0.287 56 G HA3 0.576 4.536 3.960 -0.000 0.000 0.287 56 G C -2.873 172.036 174.900 0.015 0.000 1.350 56 G CA -1.923 43.196 45.100 0.031 0.000 1.039 56 G HN 0.339 nan 8.290 nan 0.000 0.513 57 P HA 0.130 nan 4.420 nan 0.000 0.267 57 P C 0.692 177.989 177.300 -0.005 0.000 1.209 57 P CA -0.167 62.935 63.100 0.004 0.000 0.763 57 P CB 1.146 32.849 31.700 0.005 0.000 0.816 58 K N 3.461 123.858 120.400 -0.005 0.000 2.089 58 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 58 K C 0.904 177.496 176.600 -0.013 0.000 1.048 58 K CA 2.506 58.788 56.287 -0.009 0.000 0.926 58 K CB -0.252 32.243 32.500 -0.009 0.000 0.714 58 K HN 0.491 nan 8.250 nan 0.000 0.448 59 D N -0.206 120.186 120.400 -0.013 0.000 2.149 59 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 59 D C 1.450 177.737 176.300 -0.021 0.000 0.972 59 D CA 1.161 55.153 54.000 -0.015 0.000 0.835 59 D CB -0.225 40.569 40.800 -0.011 0.000 0.966 59 D HN 0.438 nan 8.370 nan 0.000 0.476 60 E N 0.408 120.593 120.200 -0.025 0.000 2.047 60 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 60 E C 2.285 178.847 176.600 -0.063 0.000 0.987 60 E CA 0.930 57.303 56.400 -0.043 0.000 0.799 60 E CB 0.005 29.679 29.700 -0.043 0.000 0.752 60 E HN 0.148 nan 8.360 nan 0.000 0.449 61 V N 0.883 120.766 119.914 -0.052 0.000 2.295 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 61 V C 2.424 178.496 176.094 -0.037 0.000 1.049 61 V CA 1.946 64.215 62.300 -0.052 0.000 1.024 61 V CB -0.571 31.236 31.823 -0.026 0.000 0.648 61 V HN 0.254 nan 8.190 nan 0.000 0.447 62 S N -0.205 115.480 115.700 -0.025 0.000 2.368 62 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 62 S C 2.092 176.680 174.600 -0.020 0.000 1.030 62 S CA 1.671 59.861 58.200 -0.016 0.000 0.999 62 S CB -0.321 62.870 63.200 -0.014 0.000 0.844 62 S HN 0.622 nan 8.310 nan 0.000 0.459 63 A N 1.093 123.896 122.820 -0.029 0.000 1.929 63 A HA 0.304 4.624 4.320 -0.000 0.000 0.216 63 A C 2.440 180.000 177.584 -0.039 0.000 1.176 63 A CA 1.636 53.655 52.037 -0.030 0.000 0.628 63 A CB -1.278 17.704 19.000 -0.031 0.000 0.816 63 A HN 0.715 nan 8.150 nan 0.000 0.444 64 A N -0.078 122.706 122.820 -0.060 0.000 1.902 64 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 64 A C 2.167 179.731 177.584 -0.034 0.000 1.181 64 A CA 1.525 53.518 52.037 -0.074 0.000 0.623 64 A CB -0.631 18.289 19.000 -0.134 0.000 0.818 64 A HN 0.465 nan 8.150 nan 0.000 0.443 65 L N -0.538 120.675 121.223 -0.016 0.000 2.046 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 65 L C 2.058 178.932 176.870 0.007 0.000 1.077 65 L CA 1.513 56.362 54.840 0.015 0.000 0.747 65 L CB -0.640 41.434 42.059 0.025 0.000 0.896 65 L HN 0.299 nan 8.230 nan 0.000 0.432 66 D N -0.345 120.052 120.400 -0.005 0.000 2.144 66 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 66 D C 2.337 178.628 176.300 -0.014 0.000 0.978 66 D CA 0.923 54.917 54.000 -0.008 0.000 0.833 66 D CB -0.071 40.724 40.800 -0.009 0.000 0.961 66 D HN 0.179 nan 8.370 nan 0.000 0.470 67 R N 0.204 120.691 120.500 -0.021 0.000 2.075 67 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 67 R C 2.327 178.605 176.300 -0.037 0.000 1.126 67 R CA 1.271 57.350 56.100 -0.035 0.000 0.963 67 R CB -0.147 30.125 30.300 -0.047 0.000 0.858 67 R HN 0.247 nan 8.270 nan 0.000 0.435 68 V N -1.734 118.175 119.914 -0.007 0.000 2.788 68 V HA 0.088 4.208 4.120 -0.000 0.000 0.251 68 V C 0.898 177.009 176.094 0.029 0.000 1.068 68 V CA 0.489 62.812 62.300 0.037 0.000 1.090 68 V CB -0.078 31.815 31.823 0.116 0.000 0.710 68 V HN 0.013 nan 8.190 nan 0.000 0.467 69 M N 2.997 122.582 119.600 -0.025 0.000 2.185 69 M HA 0.380 4.860 4.480 -0.000 0.000 0.357 69 M C 0.671 176.923 176.300 -0.080 0.000 1.260 69 M CA 0.362 55.588 55.300 -0.123 0.000 1.124 69 M CB 0.703 33.235 32.600 -0.113 0.000 1.600 69 M HN 0.651 nan 8.290 nan 0.000 0.467 70 S N 2.193 117.835 115.700 -0.096 0.000 2.596 70 S HA 0.182 4.652 4.470 -0.000 0.000 0.260 70 S C -0.058 174.531 174.600 -0.019 0.000 1.336 70 S CA -0.645 57.540 58.200 -0.024 0.000 0.993 70 S CB 0.580 63.787 63.200 0.012 0.000 0.923 70 S HN 0.604 nan 8.310 nan 0.000 0.567 71 D N 0.830 121.238 120.400 0.012 0.000 2.361 71 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 71 D C 0.252 176.572 176.300 0.033 0.000 1.200 71 D CA -0.015 53.996 54.000 0.019 0.000 0.915 71 D CB 0.188 41.006 40.800 0.030 0.000 1.170 71 D HN 0.755 nan 8.370 nan 0.000 0.444 72 E N 0.330 120.549 120.200 0.032 0.000 2.415 72 E HA 0.100 4.449 4.350 -0.000 0.000 0.263 72 E C -0.388 176.267 176.600 0.093 0.000 0.995 72 E CA -0.126 56.304 56.400 0.049 0.000 0.915 72 E CB 0.400 30.117 29.700 0.029 0.000 0.951 72 E HN 0.261 nan 8.360 nan 0.000 0.449 73 I N 4.702 125.365 120.570 0.155 0.000 2.331 73 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 73 I C -0.629 175.632 176.117 0.240 0.000 0.998 73 I CA -0.610 60.817 61.300 0.211 0.000 1.267 73 I CB 1.416 39.600 38.000 0.307 0.000 1.386 73 I HN 0.228 nan 8.210 nan 0.000 0.476 74 V N 7.567 127.589 119.914 0.180 0.000 2.448 74 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 74 V C 0.040 176.237 176.094 0.171 0.000 1.025 74 V CA -0.652 61.750 62.300 0.170 0.000 0.859 74 V CB 1.700 33.583 31.823 0.100 0.000 0.988 74 V HN 0.466 nan 8.190 nan 0.000 0.431 75 L N 4.296 125.646 121.223 0.211 0.000 2.292 75 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 75 L C 0.275 177.210 176.870 0.107 0.000 1.065 75 L CA -0.675 54.257 54.840 0.153 0.000 0.806 75 L CB 1.027 43.191 42.059 0.175 0.000 1.175 75 L HN 0.587 nan 8.230 nan 0.000 0.431 76 D N 2.170 122.615 120.400 0.075 0.000 2.352 76 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 76 D C 0.318 176.650 176.300 0.053 0.000 1.286 76 D CA -0.147 53.887 54.000 0.056 0.000 0.923 76 D CB 0.560 41.386 40.800 0.044 0.000 1.146 76 D HN 0.480 nan 8.370 nan 0.000 0.471 77 E N -0.490 119.735 120.200 0.042 0.000 2.373 77 E HA 0.264 4.614 4.350 -0.000 0.000 0.267 77 E C 0.818 177.436 176.600 0.029 0.000 1.032 77 E CA 0.019 56.441 56.400 0.036 0.000 0.889 77 E CB 0.983 30.701 29.700 0.031 0.000 0.984 77 E HN 0.645 nan 8.360 nan 0.000 0.425 78 G N 2.789 111.603 108.800 0.024 0.000 2.253 78 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 78 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 78 G C 0.064 174.971 174.900 0.010 0.000 0.998 78 G CA 0.393 45.504 45.100 0.018 0.000 0.621 78 G HN 0.586 nan 8.290 nan 0.000 0.524 79 E N 0.839 121.046 120.200 0.011 0.000 2.313 79 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 79 E C 0.364 176.924 176.600 -0.066 0.000 1.038 79 E CA 0.130 56.524 56.400 -0.009 0.000 0.863 79 E CB 1.407 31.115 29.700 0.012 0.000 1.060 79 E HN 0.628 nan 8.360 nan 0.000 0.402 80 A N 2.690 125.405 122.820 -0.175 0.000 2.325 80 A HA 0.458 4.778 4.320 -0.000 0.000 0.333 80 A C -1.202 176.093 177.584 -0.482 0.000 1.155 80 A CA -0.554 51.255 52.037 -0.380 0.000 0.814 80 A CB 0.537 19.139 19.000 -0.663 0.000 1.206 80 A HN 0.607 nan 8.150 nan 0.000 0.482 81 F N 1.867 121.439 119.950 -0.631 0.000 2.411 81 F HA 0.551 5.078 4.527 -0.000 0.000 0.355 81 F C -1.008 174.434 175.800 -0.598 0.000 1.117 81 F CA -0.261 57.348 58.000 -0.652 0.000 1.139 81 F CB 0.530 38.907 39.000 -1.039 0.000 1.120 81 F HN 0.509 nan 8.300 nan 0.000 0.493 82 Y N 7.216 127.160 120.300 -0.594 0.000 2.425 82 Y HA 0.352 4.902 4.550 -0.000 0.000 0.347 82 Y C -0.380 175.263 175.900 -0.428 0.000 0.976 82 Y CA -0.713 57.130 58.100 -0.427 0.000 1.190 82 Y CB 0.827 39.065 38.460 -0.369 0.000 1.136 82 Y HN 0.458 nan 8.280 nan 0.000 0.517 83 L N 5.714 126.889 121.223 -0.082 0.000 2.259 83 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 83 L C -0.279 176.521 176.870 -0.115 0.000 1.051 83 L CA -0.188 54.685 54.840 0.055 0.000 0.824 83 L CB -0.318 41.812 42.059 0.117 0.000 1.206 83 L HN 0.556 nan 8.230 nan 0.000 0.429 84 H N 5.032 124.109 119.070 0.012 0.000 2.551 84 H HA 0.287 4.842 4.556 -0.000 0.000 0.358 84 H C -2.193 173.090 175.328 -0.074 0.000 1.151 84 H CA -1.694 54.337 56.048 -0.028 0.000 1.374 84 H CB 0.847 30.592 29.762 -0.027 0.000 1.473 84 H HN 0.421 nan 8.280 nan 0.000 0.574 85 P HA -0.027 nan 4.420 nan 0.000 0.262 85 P C 0.825 178.072 177.300 -0.088 0.000 1.182 85 P CA 1.205 64.257 63.100 -0.080 0.000 0.761 85 P CB 0.313 31.995 31.700 -0.031 0.000 0.795 86 G N 1.381 110.026 108.800 -0.258 0.000 2.179 86 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 86 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 86 G C -0.021 174.858 174.900 -0.034 0.000 0.977 86 G CA -0.292 44.729 45.100 -0.132 0.000 0.641 86 G HN 0.511 nan 8.290 nan 0.000 0.533 87 E N -0.374 119.766 120.200 -0.101 0.000 2.179 87 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 87 E C -0.382 176.331 176.600 0.189 0.000 0.945 87 E CA -0.879 55.589 56.400 0.113 0.000 0.792 87 E CB 2.235 32.040 29.700 0.175 0.000 1.125 87 E HN 0.263 nan 8.360 nan 0.000 0.397 88 L N 1.949 123.366 121.223 0.324 0.000 2.309 88 L HA 0.647 4.987 4.340 -0.000 0.000 0.282 88 L C -0.925 176.246 176.870 0.501 0.000 1.036 88 L CA -0.258 54.818 54.840 0.392 0.000 0.806 88 L CB 1.280 43.462 42.059 0.205 0.000 1.220 88 L HN 0.598 nan 8.230 nan 0.000 0.429 89 A N 5.246 128.361 122.820 0.492 0.000 2.539 89 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 89 A C -1.575 176.158 177.584 0.248 0.000 1.073 89 A CA -0.681 51.622 52.037 0.443 0.000 0.700 89 A CB 1.212 20.461 19.000 0.415 0.000 1.296 89 A HN 0.658 nan 8.150 nan 0.000 0.405 90 L N 1.074 122.356 121.223 0.098 0.000 2.309 90 L HA 0.771 5.111 4.340 -0.000 0.000 0.282 90 L C 0.517 177.262 176.870 -0.208 0.000 1.036 90 L CA -0.309 54.483 54.840 -0.080 0.000 0.806 90 L CB 1.525 43.530 42.059 -0.090 0.000 1.220 90 L HN 0.944 nan 8.230 nan 0.000 0.429 91 A N 2.799 125.370 122.820 -0.415 0.000 2.507 91 A HA 0.899 5.219 4.320 -0.000 0.000 0.284 91 A C -1.455 175.832 177.584 -0.494 0.000 1.281 91 A CA -0.579 51.097 52.037 -0.602 0.000 0.744 91 A CB 2.169 20.818 19.000 -0.586 0.000 1.332 91 A HN 0.403 nan 8.150 nan 0.000 0.454 92 V N 0.007 119.643 119.914 -0.464 0.000 3.012 92 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 92 V C -0.058 175.915 176.094 -0.203 0.000 1.166 92 V CA 0.187 62.316 62.300 -0.284 0.000 0.974 92 V CB 2.359 34.047 31.823 -0.225 0.000 1.040 92 V HN 1.538 nan 8.190 nan 0.000 0.428 93 T N 3.287 117.767 114.554 -0.122 0.000 2.918 93 T HA 0.257 4.607 4.350 -0.000 0.000 0.302 93 T C 0.981 175.655 174.700 -0.043 0.000 1.045 93 T CA 0.087 62.151 62.100 -0.060 0.000 1.114 93 T CB 1.159 70.012 68.868 -0.025 0.000 0.965 93 T HN 0.730 nan 8.240 nan 0.000 0.540 94 L N 0.780 121.991 121.223 -0.019 0.000 2.046 94 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 94 L C 0.797 177.670 176.870 0.006 0.000 1.077 94 L CA 1.695 56.531 54.840 -0.007 0.000 0.747 94 L CB -1.174 40.891 42.059 0.009 0.000 0.896 94 L HN 0.771 nan 8.230 nan 0.000 0.432 95 E N -0.086 120.126 120.200 0.020 0.000 2.354 95 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 95 E C -0.117 176.510 176.600 0.046 0.000 1.036 95 E CA 0.112 56.533 56.400 0.035 0.000 0.876 95 E CB 0.808 30.538 29.700 0.049 0.000 1.009 95 E HN 0.180 nan 8.360 nan 0.000 0.416 96 S N 1.725 117.452 115.700 0.045 0.000 2.554 96 S HA 0.494 4.964 4.470 -0.000 0.000 0.278 96 S C -0.722 173.928 174.600 0.084 0.000 1.242 96 S CA -0.741 57.495 58.200 0.060 0.000 1.051 96 S CB 0.483 63.692 63.200 0.015 0.000 0.986 96 S HN 0.262 nan 8.310 nan 0.000 0.502 97 V N 3.996 123.998 119.914 0.146 0.000 2.604 97 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 97 V C -0.256 175.932 176.094 0.157 0.000 1.043 97 V CA -0.693 61.715 62.300 0.180 0.000 0.888 97 V CB 2.128 34.111 31.823 0.266 0.000 0.995 97 V HN 0.927 nan 8.190 nan 0.000 0.429 98 T N 5.883 120.496 114.554 0.099 0.000 2.840 98 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 98 T C -0.605 174.150 174.700 0.092 0.000 0.991 98 T CA -0.334 61.800 62.100 0.058 0.000 0.964 98 T CB 0.927 69.794 68.868 -0.003 0.000 0.954 98 T HN 0.357 nan 8.240 nan 0.000 0.438 99 L N 5.499 126.801 121.223 0.132 0.000 2.334 99 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 99 L C -2.005 174.930 176.870 0.108 0.000 1.014 99 L CA -2.424 52.487 54.840 0.119 0.000 0.815 99 L CB 1.984 44.126 42.059 0.139 0.000 1.268 99 L HN 0.351 nan 8.230 nan 0.000 0.428 100 P HA 0.122 nan 4.420 nan 0.000 0.277 100 P C 0.093 177.461 177.300 0.115 0.000 1.271 100 P CA -0.441 62.728 63.100 0.116 0.000 0.795 100 P CB 1.089 32.881 31.700 0.154 0.000 1.101 101 A N 0.707 123.583 122.820 0.095 0.000 2.178 101 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 101 A C 1.148 178.787 177.584 0.092 0.000 1.157 101 A CA 1.629 53.717 52.037 0.084 0.000 0.689 101 A CB -1.125 17.913 19.000 0.064 0.000 0.787 101 A HN 0.661 nan 8.150 nan 0.000 0.465 102 D N -1.708 118.768 120.400 0.127 0.000 2.501 102 D HA 0.349 4.989 4.640 -0.000 0.000 0.226 102 D C -0.262 176.134 176.300 0.160 0.000 1.198 102 D CA -0.206 53.880 54.000 0.144 0.000 0.830 102 D CB -0.013 40.886 40.800 0.166 0.000 1.014 102 D HN 0.214 nan 8.370 nan 0.000 0.496 103 L N 0.343 121.633 121.223 0.112 0.000 2.422 103 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 103 L C -1.504 175.361 176.870 -0.007 0.000 0.984 103 L CA -1.127 53.732 54.840 0.031 0.000 0.819 103 L CB 2.418 44.470 42.059 -0.012 0.000 1.330 103 L HN -0.114 nan 8.230 nan 0.000 0.410 104 V N 3.429 123.306 119.914 -0.061 0.000 2.628 104 V HA 0.962 5.082 4.120 -0.000 0.000 0.306 104 V C -0.041 175.842 176.094 -0.352 0.000 1.045 104 V CA 0.153 62.305 62.300 -0.247 0.000 0.905 104 V CB 1.785 33.414 31.823 -0.322 0.000 0.997 104 V HN 0.875 nan 8.190 nan 0.000 0.436 105 G N 4.151 112.603 108.800 -0.581 0.000 2.511 105 G HA2 0.693 4.653 3.960 -0.000 0.000 0.318 105 G HA3 0.693 4.653 3.960 -0.000 0.000 0.318 105 G C -2.063 172.204 174.900 -1.056 0.000 1.210 105 G CA -0.683 44.031 45.100 -0.643 0.000 0.969 105 G HN 0.739 nan 8.290 nan 0.000 0.484 106 W N 0.448 121.474 121.300 -0.457 0.000 3.042 106 W HA 0.466 5.126 4.660 -0.000 0.000 0.337 106 W C -0.750 175.568 176.519 -0.336 0.000 1.086 106 W CA -0.812 56.270 57.345 -0.439 0.000 1.236 106 W CB 2.175 31.413 29.460 -0.369 0.000 1.381 106 W HN 0.460 nan 8.180 nan 0.000 0.472 107 L N 5.099 126.294 121.223 -0.048 0.000 2.276 107 L HA 0.536 4.876 4.340 -0.000 0.000 0.286 107 L C -0.526 176.433 176.870 0.147 0.000 1.061 107 L CA 0.443 55.279 54.840 -0.005 0.000 0.807 107 L CB 0.216 42.236 42.059 -0.066 0.000 1.177 107 L HN 0.306 nan 8.230 nan 0.000 0.429 108 D N 3.202 123.676 120.400 0.123 0.000 2.423 108 D HA 0.574 5.214 4.640 -0.000 0.000 0.235 108 D C -0.087 176.291 176.300 0.130 0.000 1.011 108 D CA -0.325 53.769 54.000 0.156 0.000 0.963 108 D CB 1.758 42.611 40.800 0.088 0.000 1.349 108 D HN 0.698 nan 8.370 nan 0.000 0.508 109 G N -0.351 108.518 108.800 0.116 0.000 2.532 109 G HA2 0.525 4.484 3.960 -0.000 0.000 0.291 109 G HA3 0.525 4.484 3.960 -0.000 0.000 0.291 109 G C -0.389 174.543 174.900 0.052 0.000 1.349 109 G CA -0.627 44.524 45.100 0.086 0.000 1.038 109 G HN 0.232 nan 8.290 nan 0.000 0.518 110 R N -0.396 120.128 120.500 0.040 0.000 2.460 110 R HA 0.355 4.695 4.340 -0.000 0.000 0.303 110 R C 1.082 177.389 176.300 0.012 0.000 0.968 110 R CA -0.417 55.698 56.100 0.025 0.000 0.889 110 R CB 1.803 32.116 30.300 0.023 0.000 1.123 110 R HN 0.519 nan 8.270 nan 0.000 0.455 111 S N 1.119 116.823 115.700 0.007 0.000 2.387 111 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 111 S C 1.567 176.166 174.600 -0.003 0.000 1.035 111 S CA 1.944 60.144 58.200 0.000 0.000 1.014 111 S CB 0.047 63.246 63.200 -0.001 0.000 0.836 111 S HN 0.649 nan 8.310 nan 0.000 0.466 112 S N 0.909 116.608 115.700 -0.002 0.000 2.382 112 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 112 S C 1.688 176.281 174.600 -0.012 0.000 1.027 112 S CA 1.237 59.433 58.200 -0.006 0.000 0.991 112 S CB -0.303 62.895 63.200 -0.004 0.000 0.823 112 S HN 0.476 nan 8.310 nan 0.000 0.469 113 L N 0.667 121.883 121.223 -0.011 0.000 2.127 113 L HA 0.047 4.387 4.340 -0.000 0.000 0.203 113 L C 2.801 179.658 176.870 -0.022 0.000 1.080 113 L CA 0.906 55.732 54.840 -0.023 0.000 0.768 113 L CB -0.779 41.267 42.059 -0.021 0.000 0.924 113 L HN 0.280 nan 8.230 nan 0.000 0.444 114 A N 0.653 123.466 122.820 -0.011 0.000 1.917 114 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 114 A C 2.330 179.907 177.584 -0.012 0.000 1.182 114 A CA 1.741 53.771 52.037 -0.010 0.000 0.633 114 A CB -0.593 18.402 19.000 -0.009 0.000 0.819 114 A HN 0.345 nan 8.150 nan 0.000 0.448 115 R N -0.835 119.657 120.500 -0.013 0.000 2.241 115 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 115 R C 1.063 177.353 176.300 -0.016 0.000 1.101 115 R CA 0.937 57.030 56.100 -0.012 0.000 0.995 115 R CB -0.310 29.984 30.300 -0.011 0.000 0.870 115 R HN 0.525 nan 8.270 nan 0.000 0.463 116 L N -1.177 120.033 121.223 -0.022 0.000 2.640 116 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 116 L C 1.049 177.898 176.870 -0.035 0.000 1.123 116 L CA 0.214 55.036 54.840 -0.030 0.000 0.900 116 L CB 0.757 42.793 42.059 -0.038 0.000 1.146 116 L HN 0.379 nan 8.230 nan 0.000 0.484 117 G N 0.743 109.528 108.800 -0.025 0.000 2.179 117 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 117 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 117 G C -0.151 174.737 174.900 -0.020 0.000 0.990 117 G CA -0.261 44.827 45.100 -0.020 0.000 0.646 117 G HN 0.132 nan 8.290 nan 0.000 0.517 118 L N 2.300 123.504 121.223 -0.032 0.000 2.325 118 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 118 L C 0.646 177.531 176.870 0.025 0.000 1.089 118 L CA -0.201 54.620 54.840 -0.032 0.000 0.836 118 L CB 0.357 42.361 42.059 -0.093 0.000 1.184 118 L HN 0.230 nan 8.230 nan 0.000 0.444 119 M N 5.606 125.257 119.600 0.084 0.000 2.209 119 M HA 0.230 4.710 4.480 -0.000 0.000 0.355 119 M C 0.990 177.404 176.300 0.190 0.000 1.171 119 M CA -0.539 54.806 55.300 0.075 0.000 1.069 119 M CB 1.563 34.209 32.600 0.076 0.000 1.622 119 M HN 0.577 nan 8.290 nan 0.000 0.459 120 V N -0.479 119.519 119.914 0.139 0.000 3.650 120 V HA 0.185 4.304 4.120 -0.000 0.000 0.271 120 V C -0.001 176.179 176.094 0.144 0.000 1.281 120 V CA 0.684 63.149 62.300 0.276 0.000 1.120 120 V CB -1.308 30.681 31.823 0.277 0.000 0.856 120 V HN 1.032 nan 8.190 nan 0.000 0.443 121 H N -2.947 116.160 119.070 0.062 0.000 2.990 121 H HA 0.764 5.319 4.556 -0.000 0.000 0.343 121 H C -1.341 173.990 175.328 0.005 0.000 1.270 121 H CA -0.898 55.151 56.048 0.002 0.000 1.118 121 H CB 1.851 31.605 29.762 -0.013 0.000 1.861 121 H HN -0.184 nan 8.280 nan 0.000 0.544 122 V N 2.564 122.535 119.914 0.095 0.000 2.446 122 V HA 0.195 4.315 4.120 -0.000 0.000 0.257 122 V C 0.516 176.672 176.094 0.103 0.000 1.036 122 V CA 0.424 62.734 62.300 0.017 0.000 1.196 122 V CB -0.374 31.444 31.823 -0.009 0.000 1.446 122 V HN 1.323 nan 8.190 nan 0.000 0.558 123 T N -1.176 113.518 114.554 0.234 0.000 6.885 123 T HA -0.226 4.124 4.350 -0.000 0.000 0.286 123 T C 0.161 174.959 174.700 0.163 0.000 2.119 123 T CA 1.157 63.370 62.100 0.189 0.000 3.358 123 T CB -1.814 67.093 68.868 0.064 0.000 1.764 123 T HN 1.692 nan 8.240 nan 0.000 1.202 124 A N 1.328 124.241 122.820 0.154 0.000 2.293 124 A HA 0.764 5.084 4.320 -0.000 0.000 0.312 124 A C 0.287 177.837 177.584 -0.056 0.000 1.309 124 A CA -0.095 51.972 52.037 0.050 0.000 0.839 124 A CB 0.330 19.328 19.000 -0.004 0.000 1.155 124 A HN 1.195 nan 8.150 nan 0.000 0.501 125 H N 0.271 119.159 119.070 -0.304 0.000 3.007 125 H HA 0.418 4.974 4.556 -0.000 0.000 0.251 125 H C 0.276 175.451 175.328 -0.255 0.000 1.188 125 H CA -0.451 55.338 56.048 -0.432 0.000 1.017 125 H CB 0.180 29.428 29.762 -0.858 0.000 1.805 125 H HN 0.494 nan 8.280 nan 0.000 0.659 126 R N 1.855 122.075 120.500 -0.467 0.000 2.312 126 R HA 0.296 4.636 4.340 -0.000 0.000 0.311 126 R C -0.902 174.961 176.300 -0.729 0.000 1.004 126 R CA -0.766 54.860 56.100 -0.789 0.000 0.902 126 R CB 0.681 30.561 30.300 -0.699 0.000 1.073 126 R HN 0.225 nan 8.270 nan 0.000 0.457 127 I N 4.139 124.219 120.570 -0.817 0.000 2.330 127 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 127 I C 0.053 175.834 176.117 -0.561 0.000 1.001 127 I CA -0.621 60.236 61.300 -0.738 0.000 1.193 127 I CB 1.170 38.806 38.000 -0.608 0.000 1.345 127 I HN 0.549 nan 8.210 nan 0.000 0.461 128 D N 8.098 128.233 120.400 -0.441 0.000 2.313 128 D HA 0.248 4.888 4.640 -0.000 0.000 0.247 128 D C -2.204 174.077 176.300 -0.033 0.000 1.094 128 D CA -0.923 52.944 54.000 -0.221 0.000 0.925 128 D CB 1.209 41.941 40.800 -0.113 0.000 1.188 128 D HN 0.240 nan 8.370 nan 0.000 0.430 129 P HA 0.018 nan 4.420 nan 0.000 0.264 129 P C 0.768 178.159 177.300 0.152 0.000 1.183 129 P CA 0.355 63.498 63.100 0.072 0.000 0.763 129 P CB 0.546 32.281 31.700 0.059 0.000 0.807 130 G N 1.695 110.588 108.800 0.155 0.000 2.176 130 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 130 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 130 G C -0.005 175.025 174.900 0.217 0.000 0.979 130 G CA -0.258 44.942 45.100 0.167 0.000 0.641 130 G HN 0.643 nan 8.290 nan 0.000 0.530 131 W N 1.377 122.698 121.300 0.036 0.000 2.181 131 W HA 0.591 5.250 4.660 -0.000 0.000 0.335 131 W C -0.228 176.296 176.519 0.008 0.000 1.310 131 W CA 0.701 58.033 57.345 -0.021 0.000 1.226 131 W CB 1.205 30.562 29.460 -0.171 0.000 1.155 131 W HN 0.313 nan 8.180 nan 0.000 0.565 132 S N 3.829 118.974 115.700 -0.925 0.000 2.677 132 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 132 S C -0.428 173.541 174.600 -1.053 0.000 1.159 132 S CA 0.326 58.086 58.200 -0.733 0.000 1.001 132 S CB 0.775 63.769 63.200 -0.344 0.000 1.032 132 S HN 1.089 nan 8.310 nan 0.000 0.487 133 G N 2.142 110.588 108.800 -0.590 0.000 2.361 133 G HA2 0.198 4.158 3.960 -0.000 0.000 0.305 133 G HA3 0.198 4.158 3.960 -0.000 0.000 0.305 133 G C -0.795 174.205 174.900 0.168 0.000 1.367 133 G CA -0.502 44.432 45.100 -0.278 0.000 0.951 133 G HN 0.916 nan 8.290 nan 0.000 0.615 134 C N -0.134 119.248 119.300 0.136 0.000 2.652 134 C HA 0.548 5.008 4.460 -0.000 0.000 0.412 134 C C 1.071 176.205 174.990 0.239 0.000 1.294 134 C CA -0.024 59.086 59.018 0.152 0.000 2.127 134 C CB -0.597 27.172 27.740 0.048 0.000 2.691 134 C HN 0.521 nan 8.230 nan 0.000 0.615 135 I N 2.304 122.931 120.570 0.094 0.000 2.359 135 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 135 I C -0.019 176.023 176.117 -0.125 0.000 0.987 135 I CA -0.078 61.194 61.300 -0.047 0.000 1.225 135 I CB 1.023 38.944 38.000 -0.132 0.000 1.366 135 I HN 0.348 nan 8.210 nan 0.000 0.466 136 V N 7.542 127.347 119.914 -0.182 0.000 2.546 136 V HA 0.303 4.422 4.120 -0.000 0.000 0.284 136 V C 0.150 176.080 176.094 -0.272 0.000 1.050 136 V CA -0.344 61.820 62.300 -0.228 0.000 0.981 136 V CB 1.256 32.944 31.823 -0.225 0.000 0.990 136 V HN 0.438 nan 8.190 nan 0.000 0.474 137 L N 4.730 125.741 121.223 -0.354 0.000 2.334 137 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 137 L C -0.451 176.153 176.870 -0.443 0.000 1.014 137 L CA -0.612 53.962 54.840 -0.442 0.000 0.815 137 L CB 1.774 43.385 42.059 -0.746 0.000 1.268 137 L HN 0.607 nan 8.230 nan 0.000 0.428 138 D N 3.561 123.806 120.400 -0.260 0.000 2.472 138 D HA 0.304 4.944 4.640 -0.000 0.000 0.234 138 D C -0.604 175.702 176.300 0.011 0.000 1.088 138 D CA -0.179 53.766 54.000 -0.091 0.000 0.882 138 D CB 1.046 41.857 40.800 0.019 0.000 1.037 138 D HN 0.211 nan 8.370 nan 0.000 0.520 139 F N 1.608 121.625 119.950 0.111 0.000 2.412 139 F HA 0.254 4.781 4.527 -0.000 0.000 0.348 139 F C 0.005 175.929 175.800 0.206 0.000 1.102 139 F CA -0.759 57.315 58.000 0.124 0.000 1.196 139 F CB 0.953 40.015 39.000 0.104 0.000 1.144 139 F HN 0.303 nan 8.300 nan 0.000 0.541 140 Y N 3.409 123.864 120.300 0.258 0.000 2.421 140 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 140 Y C -0.950 175.005 175.900 0.091 0.000 0.996 140 Y CA -1.355 56.832 58.100 0.146 0.000 1.046 140 Y CB 1.220 39.726 38.460 0.077 0.000 1.226 140 Y HN 0.499 nan 8.280 nan 0.000 0.445 141 N N 2.731 121.143 118.700 -0.480 0.000 2.462 141 N HA 0.116 4.856 4.740 -0.000 0.000 0.242 141 N C -0.144 175.061 175.510 -0.508 0.000 1.010 141 N CA 0.193 53.031 53.050 -0.352 0.000 0.939 141 N CB 1.029 39.379 38.487 -0.228 0.000 1.127 141 N HN 0.635 nan 8.380 nan 0.000 0.509 142 S N 0.926 116.518 115.700 -0.180 0.000 2.597 142 S HA 0.283 4.753 4.470 -0.000 0.000 0.224 142 S C 0.957 175.547 174.600 -0.018 0.000 0.955 142 S CA -0.371 57.823 58.200 -0.011 0.000 0.933 142 S CB 0.009 63.317 63.200 0.179 0.000 0.788 142 S HN 0.442 nan 8.310 nan 0.000 0.488 143 G N 1.146 109.910 108.800 -0.058 0.000 2.606 143 G HA2 0.489 4.449 3.960 -0.000 0.000 0.262 143 G HA3 0.489 4.449 3.960 -0.000 0.000 0.262 143 G C 0.376 175.254 174.900 -0.036 0.000 1.394 143 G CA -0.683 44.395 45.100 -0.037 0.000 1.044 143 G HN 0.117 nan 8.290 nan 0.000 0.553 144 K N -1.257 119.127 120.400 -0.027 0.000 2.354 144 K HA 0.320 4.640 4.320 -0.000 0.000 0.194 144 K C 0.159 176.747 176.600 -0.019 0.000 1.038 144 K CA 0.040 56.316 56.287 -0.018 0.000 1.052 144 K CB 0.277 32.770 32.500 -0.012 0.000 0.861 144 K HN 0.166 nan 8.250 nan 0.000 0.535 145 L N 1.561 122.765 121.223 -0.032 0.000 2.342 145 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 145 L C -2.493 174.338 176.870 -0.066 0.000 1.008 145 L CA -2.205 52.613 54.840 -0.036 0.000 0.818 145 L CB 1.692 43.730 42.059 -0.034 0.000 1.296 145 L HN -0.196 nan 8.230 nan 0.000 0.427 146 P HA 0.142 nan 4.420 nan 0.000 0.266 146 P C -1.234 175.988 177.300 -0.130 0.000 1.195 146 P CA 0.120 63.095 63.100 -0.207 0.000 0.768 146 P CB 0.352 31.828 31.700 -0.373 0.000 0.838 147 L N 1.727 122.868 121.223 -0.137 0.000 2.333 147 L HA 0.620 4.959 4.340 -0.000 0.000 0.280 147 L C 0.301 177.106 176.870 -0.109 0.000 1.004 147 L CA -1.113 53.665 54.840 -0.103 0.000 0.820 147 L CB 1.809 43.793 42.059 -0.125 0.000 1.247 147 L HN 0.298 nan 8.230 nan 0.000 0.416 148 A N 5.522 128.283 122.820 -0.098 0.000 2.302 148 A HA 0.652 4.971 4.320 -0.000 0.000 0.295 148 A C -0.387 177.076 177.584 -0.202 0.000 1.235 148 A CA -0.281 51.609 52.037 -0.245 0.000 0.876 148 A CB 0.032 18.920 19.000 -0.186 0.000 1.133 148 A HN 0.667 nan 8.150 nan 0.000 0.533 149 L N 3.363 124.459 121.223 -0.211 0.000 2.307 149 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 149 L C 0.357 177.184 176.870 -0.072 0.000 1.023 149 L CA -0.396 54.380 54.840 -0.107 0.000 0.810 149 L CB 1.460 43.481 42.059 -0.062 0.000 1.231 149 L HN 0.731 nan 8.230 nan 0.000 0.423 150 R N 2.826 123.322 120.500 -0.006 0.000 2.599 150 R HA 0.452 4.792 4.340 -0.000 0.000 0.295 150 R C -2.565 173.800 176.300 0.107 0.000 0.963 150 R CA -2.018 54.100 56.100 0.031 0.000 0.883 150 R CB 1.834 32.131 30.300 -0.004 0.000 1.171 150 R HN 0.282 nan 8.270 nan 0.000 0.450 151 P HA -0.060 nan 4.420 nan 0.000 0.263 151 P C 0.626 177.973 177.300 0.080 0.000 1.175 151 P CA 1.131 64.313 63.100 0.137 0.000 0.761 151 P CB 0.563 32.342 31.700 0.132 0.000 0.794 152 G N 1.916 110.756 108.800 0.067 0.000 2.213 152 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 152 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 152 G C 0.219 175.146 174.900 0.044 0.000 0.991 152 G CA 0.220 45.349 45.100 0.048 0.000 0.629 152 G HN 0.667 nan 8.290 nan 0.000 0.517 153 M N 0.695 120.325 119.600 0.050 0.000 2.240 153 M HA 0.671 5.151 4.480 -0.000 0.000 0.333 153 M C 0.443 176.771 176.300 0.046 0.000 1.110 153 M CA -0.221 55.103 55.300 0.040 0.000 1.173 153 M CB 0.546 33.164 32.600 0.030 0.000 1.458 153 M HN 0.014 nan 8.290 nan 0.000 0.458 154 L N 2.842 124.087 121.223 0.037 0.000 2.418 154 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 154 L C 0.534 177.433 176.870 0.049 0.000 1.135 154 L CA -0.056 54.809 54.840 0.041 0.000 0.870 154 L CB 0.685 42.763 42.059 0.032 0.000 1.154 154 L HN 0.842 nan 8.230 nan 0.000 0.462 155 I N 1.282 121.894 120.570 0.070 0.000 4.456 155 I HA 0.421 4.591 4.170 -0.000 0.000 0.329 155 I C 0.694 176.876 176.117 0.109 0.000 1.313 155 I CA 0.275 61.637 61.300 0.104 0.000 1.205 155 I CB 0.843 38.949 38.000 0.177 0.000 1.179 155 I HN 0.601 nan 8.210 nan 0.000 0.419 156 G N 0.095 108.943 108.800 0.080 0.000 2.490 156 G HA2 0.719 4.679 3.960 -0.000 0.000 0.308 156 G HA3 0.719 4.679 3.960 -0.000 0.000 0.308 156 G C -1.933 172.994 174.900 0.045 0.000 1.286 156 G CA -0.067 45.076 45.100 0.072 0.000 0.825 156 G HN 0.314 nan 8.290 nan 0.000 0.479 157 A N -0.672 122.168 122.820 0.033 0.000 2.486 157 A HA 0.807 5.127 4.320 -0.000 0.000 0.300 157 A C -1.228 176.334 177.584 -0.037 0.000 1.048 157 A CA -0.471 51.571 52.037 0.008 0.000 0.696 157 A CB 1.391 20.397 19.000 0.011 0.000 1.278 157 A HN 0.816 nan 8.150 nan 0.000 0.405 158 L N 2.120 123.289 121.223 -0.090 0.000 2.329 158 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 158 L C 0.443 177.063 176.870 -0.417 0.000 1.014 158 L CA -0.497 54.177 54.840 -0.276 0.000 0.814 158 L CB 2.151 44.019 42.059 -0.318 0.000 1.257 158 L HN 0.894 nan 8.230 nan 0.000 0.424 159 S N 1.371 116.765 115.700 -0.509 0.000 2.638 159 S HA 0.812 5.282 4.470 -0.000 0.000 0.302 159 S C -0.945 173.209 174.600 -0.744 0.000 1.096 159 S CA -0.700 57.229 58.200 -0.452 0.000 0.953 159 S CB 1.843 64.969 63.200 -0.123 0.000 1.107 159 S HN 0.286 nan 8.310 nan 0.000 0.503 160 F N -0.001 119.945 119.950 -0.007 0.000 2.556 160 F HA 0.613 5.140 4.527 -0.000 0.000 0.314 160 F C 0.085 175.838 175.800 -0.080 0.000 1.106 160 F CA -0.546 57.398 58.000 -0.094 0.000 0.911 160 F CB 2.226 41.083 39.000 -0.239 0.000 1.190 160 F HN 0.747 nan 8.300 nan 0.000 0.448 161 E N 3.862 124.132 120.200 0.117 0.000 2.241 161 E HA 0.439 4.789 4.350 -0.000 0.000 0.263 161 E C -2.807 173.805 176.600 0.020 0.000 0.882 161 E CA -2.601 53.854 56.400 0.092 0.000 0.769 161 E CB 2.228 32.077 29.700 0.249 0.000 1.185 161 E HN 0.161 nan 8.360 nan 0.000 0.415 162 P HA 0.030 nan 4.420 nan 0.000 0.268 162 P C -0.611 176.733 177.300 0.073 0.000 1.205 162 P CA 0.196 63.316 63.100 0.033 0.000 0.771 162 P CB 0.531 32.281 31.700 0.083 0.000 0.858 163 L N 1.507 122.781 121.223 0.086 0.000 2.454 163 L HA 0.177 4.517 4.340 -0.000 0.000 0.256 163 L C 1.867 178.785 176.870 0.080 0.000 1.136 163 L CA -0.159 54.729 54.840 0.079 0.000 0.804 163 L CB 0.436 42.538 42.059 0.071 0.000 1.181 163 L HN 0.418 nan 8.230 nan 0.000 0.469 164 S N -0.820 114.920 115.700 0.066 0.000 2.442 164 S HA 0.061 4.531 4.470 -0.000 0.000 0.236 164 S C 0.649 175.283 174.600 0.058 0.000 1.007 164 S CA 0.459 58.694 58.200 0.058 0.000 0.965 164 S CB -0.237 62.992 63.200 0.048 0.000 0.773 164 S HN 0.885 nan 8.310 nan 0.000 0.504 165 G N 0.746 109.582 108.800 0.060 0.000 2.548 165 G HA2 0.545 4.505 3.960 -0.000 0.000 0.301 165 G HA3 0.545 4.505 3.960 -0.000 0.000 0.301 165 G C -3.486 171.451 174.900 0.063 0.000 1.349 165 G CA -1.211 43.924 45.100 0.058 0.000 0.792 165 G HN 0.069 nan 8.290 nan 0.000 0.481 166 P HA 0.418 nan 4.420 nan 0.000 0.271 166 P C 0.198 177.527 177.300 0.049 0.000 1.216 166 P CA 0.169 63.303 63.100 0.058 0.000 0.771 166 P CB 1.122 32.849 31.700 0.046 0.000 0.864 167 A N 3.566 126.418 122.820 0.053 0.000 2.511 167 A HA 0.088 4.408 4.320 -0.000 0.000 0.242 167 A C 1.539 179.147 177.584 0.039 0.000 1.069 167 A CA -0.206 51.859 52.037 0.047 0.000 0.763 167 A CB -0.207 18.825 19.000 0.054 0.000 1.001 167 A HN 0.416 nan 8.150 nan 0.000 0.498 168 V N 2.966 122.900 119.914 0.033 0.000 2.591 168 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 168 V C 1.438 177.545 176.094 0.023 0.000 1.053 168 V CA 1.608 63.923 62.300 0.024 0.000 1.068 168 V CB -0.567 31.268 31.823 0.020 0.000 0.689 168 V HN 0.784 nan 8.190 nan 0.000 0.462 169 R N 0.947 121.464 120.500 0.028 0.000 2.724 169 R HA 0.290 4.630 4.340 -0.000 0.000 0.284 169 R C -2.535 173.791 176.300 0.044 0.000 1.481 169 R CA -1.322 54.792 56.100 0.024 0.000 1.652 169 R CB 0.853 31.163 30.300 0.016 0.000 1.175 169 R HN 0.383 nan 8.270 nan 0.000 0.613 170 P HA -0.019 nan 4.420 nan 0.000 0.276 170 P C 0.185 177.559 177.300 0.124 0.000 1.252 170 P CA -0.422 62.738 63.100 0.100 0.000 0.802 170 P CB 0.874 32.627 31.700 0.089 0.000 1.035 171 Y N 1.845 122.184 120.300 0.065 0.000 2.165 171 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 171 Y C 2.278 178.209 175.900 0.052 0.000 1.155 171 Y CA 2.551 60.705 58.100 0.090 0.000 1.164 171 Y CB -0.570 38.004 38.460 0.191 0.000 0.978 171 Y HN 0.401 nan 8.280 nan 0.000 0.513 172 N N 0.185 118.961 118.700 0.126 0.000 2.443 172 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 172 N C 1.381 176.866 175.510 -0.042 0.000 1.037 172 N CA 1.342 54.402 53.050 0.018 0.000 0.896 172 N CB -0.485 38.016 38.487 0.024 0.000 0.959 172 N HN 0.414 nan 8.380 nan 0.000 0.442 173 R N -0.334 120.143 120.500 -0.038 0.000 2.334 173 R HA 0.230 4.570 4.340 -0.000 0.000 0.212 173 R C 0.173 176.427 176.300 -0.077 0.000 0.897 173 R CA -0.307 55.765 56.100 -0.047 0.000 1.056 173 R CB 0.528 30.817 30.300 -0.020 0.000 1.046 173 R HN 0.111 nan 8.270 nan 0.000 0.513 174 R N 1.617 122.041 120.500 -0.126 0.000 2.316 174 R HA -0.020 4.320 4.340 -0.000 0.000 0.314 174 R C 0.988 177.191 176.300 -0.162 0.000 1.069 174 R CA -0.031 55.984 56.100 -0.143 0.000 0.959 174 R CB 0.824 31.007 30.300 -0.195 0.000 0.987 174 R HN 0.305 nan 8.270 nan 0.000 0.446 175 E N 1.899 122.033 120.200 -0.109 0.000 2.110 175 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 175 E C 0.451 176.983 176.600 -0.114 0.000 0.988 175 E CA 1.602 57.944 56.400 -0.098 0.000 0.804 175 E CB 0.030 29.690 29.700 -0.067 0.000 0.745 175 E HN 0.604 nan 8.360 nan 0.000 0.458 176 D N 1.089 121.420 120.400 -0.115 0.000 2.325 176 D HA 0.148 4.787 4.640 -0.000 0.000 0.225 176 D C 0.045 176.252 176.300 -0.155 0.000 1.096 176 D CA -0.010 53.923 54.000 -0.110 0.000 0.844 176 D CB -0.044 40.713 40.800 -0.072 0.000 0.925 176 D HN 0.295 nan 8.370 nan 0.000 0.513 177 A N 0.805 123.472 122.820 -0.255 0.000 2.488 177 A HA 0.152 4.472 4.320 -0.000 0.000 0.249 177 A C 1.097 178.533 177.584 -0.247 0.000 1.083 177 A CA -0.280 51.516 52.037 -0.402 0.000 0.768 177 A CB 0.434 18.846 19.000 -0.980 0.000 1.017 177 A HN 0.122 nan 8.150 nan 0.000 0.496 178 K N 1.259 121.557 120.400 -0.170 0.000 2.262 178 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 178 K C -0.201 176.181 176.600 -0.364 0.000 1.049 178 K CA 1.279 57.330 56.287 -0.394 0.000 0.979 178 K CB 0.129 32.136 32.500 -0.822 0.000 0.773 178 K HN 0.832 nan 8.250 nan 0.000 0.474 179 Y N 0.853 121.372 120.300 0.364 0.000 2.696 179 Y HA 0.248 4.798 4.550 -0.000 0.000 0.260 179 Y C -0.301 175.812 175.900 0.356 0.000 1.165 179 Y CA -0.853 57.477 58.100 0.384 0.000 1.189 179 Y CB 0.385 39.120 38.460 0.459 0.000 1.180 179 Y HN -0.253 nan 8.280 nan 0.000 0.538 180 R N 1.566 122.268 120.500 0.337 0.000 2.502 180 R HA -0.067 4.273 4.340 -0.000 0.000 0.292 180 R C 0.144 176.401 176.300 -0.073 0.000 0.998 180 R CA 0.666 56.814 56.100 0.080 0.000 1.056 180 R CB -0.299 30.000 30.300 -0.002 0.000 0.939 180 R HN 0.562 nan 8.270 nan 0.000 0.411 181 N N 0.948 119.485 118.700 -0.272 0.000 2.758 181 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 181 N C -0.496 174.947 175.510 -0.111 0.000 1.076 181 N CA 0.496 53.414 53.050 -0.221 0.000 0.696 181 N CB -0.651 37.757 38.487 -0.132 0.000 0.979 181 N HN 0.672 nan 8.380 nan 0.000 0.550 182 Q N 0.573 120.326 119.800 -0.078 0.000 2.314 182 Q HA 0.114 4.454 4.340 -0.000 0.000 0.258 182 Q C 0.411 176.430 176.000 0.031 0.000 0.954 182 Q CA 0.173 56.018 55.803 0.069 0.000 0.890 182 Q CB 0.982 29.869 28.738 0.249 0.000 1.210 182 Q HN 0.457 nan 8.270 nan 0.000 0.410 183 Q N 2.223 122.037 119.800 0.023 0.000 2.534 183 Q HA 0.272 4.612 4.340 -0.000 0.000 0.252 183 Q C 0.374 176.366 176.000 -0.014 0.000 0.850 183 Q CA 0.508 56.310 55.803 -0.001 0.000 0.974 183 Q CB 1.090 29.822 28.738 -0.012 0.000 1.205 183 Q HN 0.841 nan 8.270 nan 0.000 0.593 184 G N -0.088 108.702 108.800 -0.016 0.000 2.736 184 G HA2 0.546 4.506 3.960 -0.000 0.000 0.229 184 G HA3 0.546 4.506 3.960 -0.000 0.000 0.229 184 G C -0.896 173.962 174.900 -0.071 0.000 1.380 184 G CA -0.226 44.846 45.100 -0.047 0.000 1.040 184 G HN 0.201 nan 8.290 nan 0.000 0.568 185 A N 0.085 122.844 122.820 -0.101 0.000 2.990 185 A HA 0.509 4.829 4.320 -0.000 0.000 0.282 185 A C 0.061 177.602 177.584 -0.073 0.000 1.688 185 A CA -0.242 51.718 52.037 -0.129 0.000 1.391 185 A CB -0.698 18.200 19.000 -0.169 0.000 1.112 185 A HN 0.444 nan 8.150 nan 0.000 0.588 186 V N 2.382 122.272 119.914 -0.041 0.000 2.508 186 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 186 V C 1.144 177.249 176.094 0.017 0.000 1.041 186 V CA 0.131 62.444 62.300 0.022 0.000 1.016 186 V CB 0.615 32.501 31.823 0.105 0.000 0.984 186 V HN 0.910 nan 8.190 nan 0.000 0.478 187 A N 4.378 127.219 122.820 0.035 0.000 2.386 187 A HA 0.404 4.724 4.320 -0.000 0.000 0.246 187 A C 0.840 178.512 177.584 0.148 0.000 1.089 187 A CA 0.096 52.160 52.037 0.045 0.000 0.790 187 A CB 0.205 19.214 19.000 0.015 0.000 1.042 187 A HN 0.930 nan 8.150 nan 0.000 0.497 188 S N -0.710 115.084 115.700 0.156 0.000 2.558 188 S HA 0.043 4.513 4.470 -0.000 0.000 0.293 188 S C 0.730 175.457 174.600 0.212 0.000 1.292 188 S CA 0.175 58.508 58.200 0.223 0.000 1.063 188 S CB -0.126 63.181 63.200 0.177 0.000 0.831 188 S HN 0.543 nan 8.310 nan 0.000 0.499 189 R N 3.727 124.380 120.500 0.256 0.000 2.696 189 R HA 0.242 4.582 4.340 -0.000 0.000 0.355 189 R C 1.135 177.450 176.300 0.024 0.000 1.138 189 R CA -0.288 55.847 56.100 0.059 0.000 1.059 189 R CB -0.126 30.098 30.300 -0.127 0.000 1.380 189 R HN 0.651 nan 8.270 nan 0.000 0.578 190 I N 2.489 123.107 120.570 0.080 0.000 2.423 190 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 190 I C 1.707 177.838 176.117 0.023 0.000 1.151 190 I CA 1.721 63.056 61.300 0.059 0.000 1.421 190 I CB -0.023 38.021 38.000 0.074 0.000 1.079 190 I HN 0.281 nan 8.210 nan 0.000 0.431 191 D N 0.064 120.473 120.400 0.015 0.000 2.311 191 D HA -0.231 4.409 4.640 -0.000 0.000 0.212 191 D C 1.457 177.748 176.300 -0.014 0.000 0.972 191 D CA 0.970 54.969 54.000 -0.001 0.000 0.887 191 D CB -0.553 40.245 40.800 -0.003 0.000 0.915 191 D HN 0.342 nan 8.370 nan 0.000 0.497 192 K N 0.353 120.735 120.400 -0.029 0.000 2.418 192 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 192 K C 0.382 176.961 176.600 -0.036 0.000 1.035 192 K CA -0.089 56.171 56.287 -0.045 0.000 1.003 192 K CB -0.095 32.355 32.500 -0.083 0.000 0.793 192 K HN 0.179 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.388 120.400 -0.020 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 193 D CB 0.000 40.805 40.800 0.009 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683