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 1jxv_1_F DATA FIRST_RESID 4 DATA SEQUENCE CERTFIAIKP DGVQRGLVGE IIKRFEQKGF RLVGLKFMQA SEDLLKEHYV DATA SEQUENCE DLKDRPFFAG LVKYMHSGPV VAMVWEGLNV VKTGRVMLGE TNPADSKPGT DATA SEQUENCE IRGDFCIQVG RNIIHGSDSV ESAEKEIGLW FHPEELVDYT SCAQNWIYE 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.973 174.990 -0.028 0.000 1.270 4 C CA 0.000 58.981 59.018 -0.062 0.000 1.963 4 C CB 0.000 27.693 27.740 -0.079 0.000 2.134 5 E N 1.247 121.439 120.200 -0.013 0.000 2.436 5 E HA 0.291 4.640 4.350 -0.002 0.000 0.262 5 E C -0.346 176.251 176.600 -0.006 0.000 1.063 5 E CA 0.604 57.002 56.400 -0.003 0.000 0.944 5 E CB 0.559 30.264 29.700 0.007 0.000 0.950 5 E HN 0.458 nan 8.360 nan 0.000 0.444 6 R N 1.525 122.018 120.500 -0.011 0.000 2.725 6 R HA 0.395 4.734 4.340 -0.002 0.000 0.277 6 R C -0.973 175.324 176.300 -0.005 0.000 0.987 6 R CA -0.694 55.395 56.100 -0.017 0.000 0.901 6 R CB 2.362 32.646 30.300 -0.026 0.000 1.207 6 R HN 0.460 nan 8.270 nan 0.000 0.463 7 T N 1.041 115.590 114.554 -0.008 0.000 2.906 7 T HA 0.522 4.870 4.350 -0.002 0.000 0.295 7 T C -1.677 173.063 174.700 0.066 0.000 1.075 7 T CA -0.558 61.558 62.100 0.026 0.000 1.005 7 T CB 0.946 69.800 68.868 -0.023 0.000 1.136 7 T HN 0.354 nan 8.240 nan 0.000 0.498 8 F N 3.958 123.890 119.950 -0.031 0.000 2.415 8 F HA 0.759 5.285 4.527 -0.002 0.000 0.348 8 F C -1.120 174.654 175.800 -0.042 0.000 1.119 8 F CA -1.065 56.915 58.000 -0.033 0.000 1.069 8 F CB 0.478 39.489 39.000 0.019 0.000 1.124 8 F HN 0.404 nan 8.300 nan 0.000 0.472 9 I N 5.702 125.794 120.570 -0.797 0.000 2.418 9 I HA 0.576 4.745 4.170 -0.002 0.000 0.287 9 I C -0.761 174.832 176.117 -0.874 0.000 1.008 9 I CA -0.465 60.429 61.300 -0.677 0.000 1.104 9 I CB 1.852 39.583 38.000 -0.448 0.000 1.264 9 I HN 0.768 nan 8.210 nan 0.000 0.438 10 A N 7.578 129.998 122.820 -0.668 0.000 2.318 10 A HA 0.761 5.080 4.320 -0.002 0.000 0.317 10 A C -0.497 176.999 177.584 -0.147 0.000 1.159 10 A CA -0.496 51.255 52.037 -0.477 0.000 0.799 10 A CB 0.481 19.185 19.000 -0.493 0.000 1.194 10 A HN 0.654 nan 8.150 nan 0.000 0.479 11 I N 3.114 123.636 120.570 -0.080 0.000 2.337 11 I HA 0.133 4.302 4.170 -0.002 0.000 0.291 11 I C 0.531 176.675 176.117 0.045 0.000 1.046 11 I CA -0.104 61.205 61.300 0.015 0.000 1.324 11 I CB 0.906 38.929 38.000 0.039 0.000 1.409 11 I HN 0.664 nan 8.210 nan 0.000 0.494 12 K N 7.232 127.682 120.400 0.083 0.000 2.118 12 K HA 0.200 4.519 4.320 -0.002 0.000 0.240 12 K C -1.557 175.083 176.600 0.068 0.000 1.035 12 K CA -1.258 55.084 56.287 0.093 0.000 0.899 12 K CB 0.215 32.828 32.500 0.188 0.000 1.085 12 K HN 0.207 nan 8.250 nan 0.000 0.498 13 P HA -0.248 nan 4.420 nan 0.000 0.216 13 P C 0.507 177.857 177.300 0.083 0.000 1.154 13 P CA 1.559 64.636 63.100 -0.039 0.000 0.865 13 P CB 0.044 31.581 31.700 -0.272 0.000 0.789 14 D N -1.417 119.100 120.400 0.194 0.000 2.224 14 D HA -0.069 4.570 4.640 -0.002 0.000 0.205 14 D C 2.118 178.486 176.300 0.113 0.000 0.965 14 D CA 1.473 55.584 54.000 0.185 0.000 0.852 14 D CB -1.388 39.551 40.800 0.231 0.000 0.947 14 D HN 0.167 nan 8.370 nan 0.000 0.494 15 G N 0.914 109.776 108.800 0.103 0.000 2.403 15 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.216 15 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.216 15 G C 1.858 176.782 174.900 0.041 0.000 1.154 15 G CA 0.723 45.858 45.100 0.059 0.000 0.784 15 G HN 0.279 nan 8.290 nan 0.000 0.538 16 V N 0.325 120.283 119.914 0.073 0.000 2.323 16 V HA -0.150 3.969 4.120 -0.002 0.000 0.244 16 V C 2.920 179.053 176.094 0.064 0.000 1.041 16 V CA 1.565 63.918 62.300 0.088 0.000 1.025 16 V CB -0.388 31.540 31.823 0.175 0.000 0.656 16 V HN 0.243 nan 8.190 nan 0.000 0.451 17 Q N 0.244 120.085 119.800 0.069 0.000 2.135 17 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 17 Q C 2.187 178.209 176.000 0.038 0.000 0.981 17 Q CA 1.439 57.276 55.803 0.057 0.000 0.856 17 Q CB -0.275 28.504 28.738 0.068 0.000 0.902 17 Q HN 0.569 nan 8.270 nan 0.000 0.425 18 R N -0.664 119.854 120.500 0.030 0.000 2.334 18 R HA 0.137 4.476 4.340 -0.002 0.000 0.220 18 R C 0.595 176.880 176.300 -0.026 0.000 0.917 18 R CA 0.520 56.626 56.100 0.010 0.000 1.073 18 R CB 0.345 30.657 30.300 0.019 0.000 1.056 18 R HN 0.296 nan 8.270 nan 0.000 0.506 19 G N 1.721 110.505 108.800 -0.027 0.000 2.272 19 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.280 19 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.280 19 G C 0.302 175.139 174.900 -0.106 0.000 1.067 19 G CA -0.062 45.008 45.100 -0.051 0.000 0.902 19 G HN 0.341 nan 8.290 nan 0.000 0.500 20 L N -0.597 120.550 121.223 -0.126 0.000 2.857 20 L HA 0.197 4.536 4.340 -0.002 0.000 0.249 20 L C 2.346 179.130 176.870 -0.143 0.000 1.172 20 L CA -0.280 54.421 54.840 -0.231 0.000 0.980 20 L CB 0.531 42.399 42.059 -0.318 0.000 1.299 20 L HN 0.207 nan 8.230 nan 0.000 0.535 21 V N 0.511 120.382 119.914 -0.073 0.000 2.307 21 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 21 V C 2.540 178.628 176.094 -0.010 0.000 1.045 21 V CA 2.327 64.611 62.300 -0.027 0.000 1.024 21 V CB -0.811 30.992 31.823 -0.033 0.000 0.651 21 V HN 0.585 nan 8.190 nan 0.000 0.449 22 G N -0.714 108.070 108.800 -0.028 0.000 2.408 22 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 22 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 22 G C 1.482 176.387 174.900 0.008 0.000 1.150 22 G CA 0.942 46.042 45.100 0.000 0.000 0.776 22 G HN 0.508 nan 8.290 nan 0.000 0.542 23 E N 0.649 120.821 120.200 -0.046 0.000 2.058 23 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 23 E C 2.429 179.039 176.600 0.017 0.000 0.997 23 E CA 0.947 57.317 56.400 -0.051 0.000 0.801 23 E CB -0.338 29.218 29.700 -0.240 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.450 24 I N -0.001 120.577 120.570 0.013 0.000 2.202 24 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 24 I C 2.271 178.506 176.117 0.198 0.000 1.091 24 I CA 0.953 62.322 61.300 0.114 0.000 1.368 24 I CB -0.226 37.836 38.000 0.102 0.000 1.058 24 I HN 0.154 nan 8.210 nan 0.000 0.410 25 I N 0.736 121.418 120.570 0.186 0.000 2.286 25 I HA -0.314 3.854 4.170 -0.002 0.000 0.248 25 I C 2.584 178.836 176.117 0.224 0.000 1.115 25 I CA 1.337 62.810 61.300 0.288 0.000 1.392 25 I CB -0.326 37.849 38.000 0.292 0.000 1.065 25 I HN 0.211 nan 8.210 nan 0.000 0.418 26 K N 0.936 121.418 120.400 0.138 0.000 2.147 26 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 26 K C 2.266 178.887 176.600 0.034 0.000 1.049 26 K CA 1.021 57.363 56.287 0.091 0.000 0.936 26 K CB 0.084 32.621 32.500 0.061 0.000 0.722 26 K HN 0.175 nan 8.250 nan 0.000 0.446 27 R N -0.365 120.137 120.500 0.003 0.000 2.092 27 R HA -0.089 4.250 4.340 -0.002 0.000 0.231 27 R C 2.168 178.292 176.300 -0.292 0.000 1.119 27 R CA 1.221 57.240 56.100 -0.135 0.000 0.970 27 R CB -0.475 29.721 30.300 -0.172 0.000 0.864 27 R HN 0.254 nan 8.270 nan 0.000 0.440 28 F N 1.361 121.116 119.950 -0.325 0.000 2.293 28 F HA -0.020 4.506 4.527 -0.002 0.000 0.297 28 F C 2.378 177.983 175.800 -0.326 0.000 1.089 28 F CA 0.961 58.624 58.000 -0.562 0.000 1.377 28 F CB -0.073 37.926 39.000 -1.670 0.000 1.051 28 F HN 0.040 nan 8.300 nan 0.000 0.511 29 E N 0.159 120.380 120.200 0.037 0.000 2.047 29 E HA -0.259 4.090 4.350 -0.002 0.000 0.191 29 E C 2.179 178.814 176.600 0.058 0.000 0.987 29 E CA 1.395 57.909 56.400 0.190 0.000 0.799 29 E CB -0.347 29.495 29.700 0.238 0.000 0.752 29 E HN 0.560 nan 8.360 nan 0.000 0.449 30 Q N 1.072 120.866 119.800 -0.010 0.000 2.369 30 Q HA -0.146 4.193 4.340 -0.002 0.000 0.206 30 Q C 1.848 177.774 176.000 -0.124 0.000 0.963 30 Q CA 1.212 56.985 55.803 -0.051 0.000 0.894 30 Q CB -0.046 28.663 28.738 -0.049 0.000 0.965 30 Q HN -0.068 nan 8.270 nan 0.000 0.475 31 K N 0.654 120.936 120.400 -0.197 0.000 2.155 31 K HA -0.002 4.317 4.320 -0.002 0.000 0.203 31 K C 1.106 177.458 176.600 -0.413 0.000 1.052 31 K CA 1.670 57.755 56.287 -0.337 0.000 0.948 31 K CB -0.133 32.090 32.500 -0.462 0.000 0.728 31 K HN 0.451 nan 8.250 nan 0.000 0.448 32 G N -1.677 106.948 108.800 -0.290 0.000 2.205 32 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.180 32 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.180 32 G C -0.217 174.621 174.900 -0.103 0.000 1.004 32 G CA -0.257 44.706 45.100 -0.227 0.000 0.670 32 G HN 0.101 nan 8.290 nan 0.000 0.496 33 F N 1.127 121.172 119.950 0.159 0.000 2.406 33 F HA 0.663 5.189 4.527 -0.002 0.000 0.327 33 F C 1.156 177.244 175.800 0.480 0.000 1.153 33 F CA -0.816 57.371 58.000 0.312 0.000 1.218 33 F CB 0.758 39.965 39.000 0.345 0.000 1.215 33 F HN -0.003 nan 8.300 nan 0.000 0.570 34 R N 2.244 123.135 120.500 0.650 0.000 2.338 34 R HA 0.423 4.762 4.340 -0.002 0.000 0.317 34 R C -1.231 175.161 176.300 0.154 0.000 0.968 34 R CA -1.104 55.200 56.100 0.339 0.000 0.849 34 R CB 0.959 31.293 30.300 0.056 0.000 1.128 34 R HN 0.567 nan 8.270 nan 0.000 0.448 35 L N 6.083 127.230 121.223 -0.127 0.000 2.418 35 L HA 0.049 4.388 4.340 -0.002 0.000 0.274 35 L C 0.538 177.228 176.870 -0.299 0.000 1.135 35 L CA 0.579 54.974 54.840 -0.742 0.000 0.870 35 L CB 1.505 43.146 42.059 -0.696 0.000 1.154 35 L HN 0.618 nan 8.230 nan 0.000 0.462 36 V N 3.780 123.456 119.914 -0.397 0.000 3.612 36 V HA 0.635 4.754 4.120 -0.002 0.000 0.268 36 V C 0.503 176.437 176.094 -0.266 0.000 1.365 36 V CA 0.739 62.908 62.300 -0.218 0.000 1.044 36 V CB 0.354 32.061 31.823 -0.194 0.000 0.820 36 V HN 0.815 nan 8.190 nan 0.000 0.444 37 G N 0.850 109.388 108.800 -0.437 0.000 2.753 37 G HA2 0.631 4.590 3.960 -0.002 0.000 0.297 37 G HA3 0.631 4.590 3.960 -0.002 0.000 0.297 37 G C -2.282 172.468 174.900 -0.250 0.000 1.430 37 G CA -0.409 44.426 45.100 -0.441 0.000 1.040 37 G HN 0.473 nan 8.290 nan 0.000 0.530 38 L N 0.896 122.178 121.223 0.098 0.000 2.526 38 L HA 0.893 5.232 4.340 -0.002 0.000 0.263 38 L C -1.019 176.003 176.870 0.252 0.000 0.943 38 L CA -0.753 54.172 54.840 0.143 0.000 0.859 38 L CB 2.243 44.301 42.059 -0.001 0.000 1.313 38 L HN 0.638 nan 8.230 nan 0.000 0.406 39 K N 4.210 124.755 120.400 0.241 0.000 2.579 39 K HA 0.395 4.713 4.320 -0.002 0.000 0.257 39 K C -2.329 174.409 176.600 0.230 0.000 0.950 39 K CA -0.508 55.892 56.287 0.189 0.000 0.862 39 K CB 1.307 33.837 32.500 0.049 0.000 1.317 39 K HN 0.458 nan 8.250 nan 0.000 0.436 40 F N 6.614 126.582 119.950 0.030 0.000 2.449 40 F HA 0.577 5.102 4.527 -0.002 0.000 0.342 40 F C -0.701 175.110 175.800 0.018 0.000 1.127 40 F CA -0.453 57.561 58.000 0.024 0.000 0.975 40 F CB 1.003 40.013 39.000 0.016 0.000 1.146 40 F HN 0.540 nan 8.300 nan 0.000 0.444 41 M N 3.743 123.163 119.600 -0.300 0.000 2.683 41 M HA 0.466 4.945 4.480 -0.002 0.000 0.274 41 M C -1.880 174.221 176.300 -0.331 0.000 1.272 41 M CA -1.044 54.105 55.300 -0.253 0.000 0.833 41 M CB 2.326 34.884 32.600 -0.071 0.000 1.708 41 M HN 0.542 nan 8.290 nan 0.000 0.463 42 Q N 1.670 121.323 119.800 -0.246 0.000 2.368 42 Q HA 0.683 5.021 4.340 -0.002 0.000 0.256 42 Q C -0.854 175.076 176.000 -0.117 0.000 0.980 42 Q CA -0.378 55.298 55.803 -0.211 0.000 0.887 42 Q CB 1.657 30.247 28.738 -0.247 0.000 1.221 42 Q HN 0.822 nan 8.270 nan 0.000 0.458 43 A N 3.334 126.116 122.820 -0.062 0.000 2.488 43 A HA 0.290 4.609 4.320 -0.002 0.000 0.249 43 A C 0.233 177.826 177.584 0.014 0.000 1.083 43 A CA 0.040 52.013 52.037 -0.107 0.000 0.768 43 A CB 0.158 19.100 19.000 -0.097 0.000 1.017 43 A HN 0.864 nan 8.150 nan 0.000 0.496 44 S N 2.065 117.711 115.700 -0.090 0.000 2.585 44 S HA 0.140 4.609 4.470 -0.002 0.000 0.273 44 S C 0.686 175.180 174.600 -0.176 0.000 1.339 44 S CA 0.070 58.233 58.200 -0.062 0.000 1.028 44 S CB 0.647 63.773 63.200 -0.124 0.000 0.906 44 S HN 0.708 nan 8.310 nan 0.000 0.528 45 E N 1.082 121.072 120.200 -0.351 0.000 2.153 45 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 45 E C 0.933 177.425 176.600 -0.179 0.000 0.988 45 E CA 1.341 57.551 56.400 -0.317 0.000 0.811 45 E CB -0.185 29.274 29.700 -0.402 0.000 0.746 45 E HN 0.678 nan 8.360 nan 0.000 0.466 46 D N 0.970 121.271 120.400 -0.165 0.000 2.084 46 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 46 D C 2.008 178.220 176.300 -0.147 0.000 0.990 46 D CA 0.603 54.531 54.000 -0.121 0.000 0.826 46 D CB -0.329 40.403 40.800 -0.114 0.000 0.971 46 D HN 0.073 nan 8.370 nan 0.000 0.453 47 L N 0.631 121.715 121.223 -0.231 0.000 2.042 47 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 47 L C 2.087 178.754 176.870 -0.338 0.000 1.076 47 L CA 1.490 56.110 54.840 -0.368 0.000 0.749 47 L CB -0.574 41.148 42.059 -0.563 0.000 0.893 47 L HN 0.033 nan 8.230 nan 0.000 0.432 48 L N -0.811 120.267 121.223 -0.240 0.000 2.093 48 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 48 L C 2.604 179.502 176.870 0.046 0.000 1.085 48 L CA 1.318 56.099 54.840 -0.097 0.000 0.755 48 L CB -0.521 41.525 42.059 -0.022 0.000 0.904 48 L HN 0.256 nan 8.230 nan 0.000 0.435 49 K N -0.513 119.907 120.400 0.033 0.000 2.097 49 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 49 K C 2.122 178.847 176.600 0.207 0.000 1.049 49 K CA 0.937 57.349 56.287 0.209 0.000 0.933 49 K CB -0.007 32.608 32.500 0.192 0.000 0.717 49 K HN 0.126 nan 8.250 nan 0.000 0.442 50 E N 0.244 120.476 120.200 0.054 0.000 2.107 50 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 50 E C 1.872 178.484 176.600 0.019 0.000 0.982 50 E CA 1.214 57.622 56.400 0.014 0.000 0.809 50 E CB -0.082 29.577 29.700 -0.067 0.000 0.756 50 E HN 0.368 nan 8.360 nan 0.000 0.459 51 H N -1.083 117.914 119.070 -0.121 0.000 2.321 51 H HA -0.130 4.425 4.556 -0.002 0.000 0.300 51 H C 0.360 175.592 175.328 -0.160 0.000 1.087 51 H CA 1.490 57.427 56.048 -0.185 0.000 1.319 51 H CB -0.031 29.553 29.762 -0.297 0.000 1.379 51 H HN 0.048 nan 8.280 nan 0.000 0.501 52 Y N 0.150 120.582 120.300 0.219 0.000 2.933 52 Y HA 0.179 4.728 4.550 -0.002 0.000 0.380 52 Y C 1.371 177.464 175.900 0.322 0.000 1.056 52 Y CA -0.192 58.058 58.100 0.250 0.000 1.704 52 Y CB 0.193 38.828 38.460 0.292 0.000 1.558 52 Y HN 0.147 nan 8.280 nan 0.000 0.501 53 V N -0.128 119.938 119.914 0.254 0.000 2.719 53 V HA -0.162 3.956 4.120 -0.002 0.000 0.252 53 V C 1.252 177.381 176.094 0.058 0.000 1.065 53 V CA 1.834 64.216 62.300 0.138 0.000 1.086 53 V CB 0.130 31.986 31.823 0.054 0.000 0.700 53 V HN 0.341 nan 8.190 nan 0.000 0.467 54 D N 0.161 120.616 120.400 0.093 0.000 2.378 54 D HA 0.012 4.651 4.640 -0.002 0.000 0.222 54 D C 1.255 177.588 176.300 0.056 0.000 0.980 54 D CA 0.982 55.020 54.000 0.063 0.000 0.907 54 D CB 0.021 40.874 40.800 0.088 0.000 0.899 54 D HN 0.477 nan 8.370 nan 0.000 0.527 55 L N -0.476 120.804 121.223 0.095 0.000 3.122 55 L HA 0.261 4.600 4.340 -0.002 0.000 0.274 55 L C 1.801 178.529 176.870 -0.236 0.000 1.222 55 L CA -0.242 54.612 54.840 0.022 0.000 1.028 55 L CB 0.353 42.530 42.059 0.196 0.000 1.386 55 L HN -0.204 nan 8.230 nan 0.000 0.578 56 K N 0.892 121.009 120.400 -0.471 0.000 2.152 56 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 56 K C 1.030 177.110 176.600 -0.867 0.000 1.048 56 K CA 1.709 57.300 56.287 -1.160 0.000 0.933 56 K CB 0.258 32.388 32.500 -0.617 0.000 0.721 56 K HN 0.288 nan 8.250 nan 0.000 0.447 57 D N -0.067 120.063 120.400 -0.450 0.000 2.379 57 D HA 0.006 4.645 4.640 -0.002 0.000 0.208 57 D C 0.065 176.218 176.300 -0.245 0.000 1.065 57 D CA 0.107 53.930 54.000 -0.294 0.000 0.848 57 D CB 0.319 41.006 40.800 -0.188 0.000 0.949 57 D HN 0.099 nan 8.370 nan 0.000 0.509 58 R N 1.710 122.025 120.500 -0.308 0.000 2.738 58 R HA 0.102 4.441 4.340 -0.002 0.000 0.268 58 R C -1.366 174.714 176.300 -0.366 0.000 1.062 58 R CA -0.836 55.043 56.100 -0.369 0.000 1.158 58 R CB -0.105 29.783 30.300 -0.688 0.000 1.046 58 R HN 0.023 nan 8.270 nan 0.000 0.493 59 P HA -0.081 nan 4.420 nan 0.000 0.217 59 P C 1.240 178.524 177.300 -0.027 0.000 1.153 59 P CA 1.148 64.199 63.100 -0.082 0.000 0.843 59 P CB -0.133 31.581 31.700 0.023 0.000 0.794 60 F N -1.579 118.421 119.950 0.083 0.000 2.494 60 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 60 F C 2.046 177.895 175.800 0.082 0.000 1.106 60 F CA -0.163 57.874 58.000 0.061 0.000 1.452 60 F CB -2.025 36.990 39.000 0.025 0.000 1.085 60 F HN -0.234 nan 8.300 nan 0.000 0.569 61 F N 2.292 122.010 119.950 -0.387 0.000 2.063 61 F HA -0.330 4.196 4.527 -0.002 0.000 0.298 61 F C 2.437 178.222 175.800 -0.024 0.000 1.105 61 F CA 2.006 59.878 58.000 -0.214 0.000 1.215 61 F CB -0.898 37.944 39.000 -0.263 0.000 0.972 61 F HN 0.103 nan 8.300 nan 0.000 0.483 62 A N 0.170 123.046 122.820 0.094 0.000 1.892 62 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 62 A C 2.504 180.071 177.584 -0.029 0.000 1.188 62 A CA 1.997 54.044 52.037 0.016 0.000 0.631 62 A CB -1.854 17.200 19.000 0.089 0.000 0.822 62 A HN 0.569 nan 8.150 nan 0.000 0.447 63 G N -0.702 108.123 108.800 0.042 0.000 2.402 63 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.216 63 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.216 63 G C 1.583 176.524 174.900 0.069 0.000 1.162 63 G CA 0.841 45.981 45.100 0.067 0.000 0.777 63 G HN 0.417 nan 8.290 nan 0.000 0.539 64 L N 0.392 121.636 121.223 0.036 0.000 1.989 64 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 64 L C 2.991 179.846 176.870 -0.025 0.000 1.071 64 L CA 1.183 56.015 54.840 -0.012 0.000 0.749 64 L CB -0.235 41.734 42.059 -0.151 0.000 0.890 64 L HN 0.146 nan 8.230 nan 0.000 0.431 65 V N -0.478 119.330 119.914 -0.176 0.000 2.515 65 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 65 V C 2.442 178.525 176.094 -0.018 0.000 1.058 65 V CA 1.574 63.797 62.300 -0.128 0.000 1.064 65 V CB -0.485 31.128 31.823 -0.350 0.000 0.675 65 V HN 0.351 nan 8.190 nan 0.000 0.461 66 K N -0.255 120.148 120.400 0.004 0.000 2.057 66 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 66 K C 2.061 178.737 176.600 0.126 0.000 1.050 66 K CA 1.575 57.904 56.287 0.068 0.000 0.935 66 K CB -0.595 31.946 32.500 0.069 0.000 0.715 66 K HN 0.534 nan 8.250 nan 0.000 0.439 67 Y N 0.031 120.356 120.300 0.042 0.000 2.184 67 Y HA -0.057 4.492 4.550 -0.001 0.000 0.290 67 Y C 1.663 177.608 175.900 0.075 0.000 1.129 67 Y CA 1.518 59.648 58.100 0.050 0.000 1.144 67 Y CB -0.101 38.379 38.460 0.034 0.000 0.995 67 Y HN -0.046 nan 8.280 nan 0.000 0.513 68 M N -0.386 119.122 119.600 -0.153 0.000 2.539 68 M HA -0.202 4.277 4.480 -0.002 0.000 0.261 68 M C 1.711 177.970 176.300 -0.068 0.000 1.069 68 M CA 1.449 56.668 55.300 -0.135 0.000 1.081 68 M CB -1.133 31.570 32.600 0.172 0.000 1.412 68 M HN 0.534 nan 8.290 nan 0.000 0.482 69 H N -0.711 118.272 119.070 -0.145 0.000 2.592 69 H HA 0.083 4.638 4.556 -0.002 0.000 0.265 69 H C 1.730 176.978 175.328 -0.133 0.000 0.955 69 H CA 0.898 56.874 56.048 -0.119 0.000 1.175 69 H CB 0.686 30.398 29.762 -0.083 0.000 1.433 69 H HN 0.353 nan 8.280 nan 0.000 0.537 70 S N -0.573 115.009 115.700 -0.197 0.000 2.555 70 S HA 0.157 4.626 4.470 -0.002 0.000 0.230 70 S C 1.018 175.493 174.600 -0.208 0.000 0.978 70 S CA 0.494 58.587 58.200 -0.177 0.000 0.934 70 S CB 0.251 63.392 63.200 -0.098 0.000 0.766 70 S HN 0.517 nan 8.310 nan 0.000 0.533 71 G N 0.763 109.408 108.800 -0.259 0.000 2.506 71 G HA2 0.534 4.493 3.960 -0.002 0.000 0.292 71 G HA3 0.534 4.493 3.960 -0.002 0.000 0.292 71 G C -3.560 171.205 174.900 -0.226 0.000 1.425 71 G CA -1.116 43.861 45.100 -0.205 0.000 0.788 71 G HN 0.081 nan 8.290 nan 0.000 0.490 72 P HA 0.460 nan 4.420 nan 0.000 0.278 72 P C -0.043 177.134 177.300 -0.205 0.000 1.238 72 P CA -0.234 62.640 63.100 -0.377 0.000 0.794 72 P CB 1.676 32.931 31.700 -0.743 0.000 0.955 73 V N 0.220 120.032 119.914 -0.169 0.000 2.864 73 V HA 0.546 4.665 4.120 -0.002 0.000 0.314 73 V C -0.385 175.764 176.094 0.093 0.000 1.073 73 V CA -1.042 61.261 62.300 0.004 0.000 0.956 73 V CB 1.981 33.834 31.823 0.050 0.000 1.023 73 V HN 0.219 nan 8.190 nan 0.000 0.435 74 V N 3.375 123.383 119.914 0.157 0.000 2.334 74 V HA 0.707 4.826 4.120 -0.002 0.000 0.267 74 V C 0.798 176.906 176.094 0.024 0.000 1.040 74 V CA 0.160 62.572 62.300 0.187 0.000 0.866 74 V CB 0.699 32.625 31.823 0.172 0.000 1.019 74 V HN 1.276 nan 8.190 nan 0.000 0.468 75 A N 7.463 130.318 122.820 0.057 0.000 2.301 75 A HA 0.878 5.197 4.320 -0.002 0.000 0.298 75 A C -0.249 177.451 177.584 0.193 0.000 1.185 75 A CA -0.335 51.706 52.037 0.007 0.000 0.830 75 A CB 0.453 19.553 19.000 0.166 0.000 1.112 75 A HN 0.816 nan 8.150 nan 0.000 0.508 76 M N 2.025 121.574 119.600 -0.085 0.000 2.572 76 M HA 0.507 4.986 4.480 -0.002 0.000 0.299 76 M C -1.252 174.860 176.300 -0.314 0.000 1.205 76 M CA -0.747 54.458 55.300 -0.159 0.000 0.876 76 M CB 2.524 35.016 32.600 -0.180 0.000 1.728 76 M HN 0.299 nan 8.290 nan 0.000 0.458 77 V N 1.084 120.675 119.914 -0.538 0.000 2.487 77 V HA 0.484 4.602 4.120 -0.002 0.000 0.298 77 V C -1.567 174.206 176.094 -0.536 0.000 1.028 77 V CA -0.485 61.548 62.300 -0.445 0.000 0.860 77 V CB 1.499 33.002 31.823 -0.533 0.000 0.991 77 V HN 0.798 nan 8.190 nan 0.000 0.427 78 W N 2.096 123.246 121.300 -0.251 0.000 2.706 78 W HA 0.701 5.360 4.660 -0.001 0.000 0.346 78 W C 0.028 176.453 176.519 -0.157 0.000 1.071 78 W CA -0.423 56.805 57.345 -0.195 0.000 1.206 78 W CB 1.571 30.860 29.460 -0.285 0.000 1.413 78 W HN 0.500 nan 8.180 nan 0.000 0.542 79 E N 1.400 121.715 120.200 0.191 0.000 2.272 79 E HA 0.694 5.043 4.350 -0.002 0.000 0.269 79 E C -0.329 176.431 176.600 0.267 0.000 0.877 79 E CA -0.592 55.875 56.400 0.112 0.000 0.755 79 E CB 1.889 31.610 29.700 0.035 0.000 1.192 79 E HN 0.664 nan 8.360 nan 0.000 0.422 80 G N 2.565 111.493 108.800 0.214 0.000 2.321 80 G HA2 0.091 4.050 3.960 -0.002 0.000 0.298 80 G HA3 0.091 4.050 3.960 -0.002 0.000 0.298 80 G C -1.394 173.697 174.900 0.318 0.000 1.385 80 G CA -1.027 44.333 45.100 0.433 0.000 0.856 80 G HN 0.557 nan 8.290 nan 0.000 0.584 81 L N 1.712 123.156 121.223 0.368 0.000 2.660 81 L HA 0.042 4.381 4.340 -0.002 0.000 0.272 81 L C 0.803 177.845 176.870 0.287 0.000 1.194 81 L CA 0.485 55.476 54.840 0.253 0.000 0.945 81 L CB -0.198 42.052 42.059 0.319 0.000 1.212 81 L HN 0.798 nan 8.230 nan 0.000 0.490 82 N N 2.601 121.392 118.700 0.152 0.000 2.725 82 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 82 N C 0.937 176.498 175.510 0.085 0.000 1.103 82 N CA 0.981 54.100 53.050 0.114 0.000 0.707 82 N CB -0.752 37.810 38.487 0.126 0.000 1.043 82 N HN 0.563 nan 8.380 nan 0.000 0.553 83 V N -0.403 119.499 119.914 -0.022 0.000 2.594 83 V HA -0.174 3.945 4.120 -0.002 0.000 0.253 83 V C 2.039 178.014 176.094 -0.198 0.000 1.069 83 V CA 2.014 64.097 62.300 -0.362 0.000 1.082 83 V CB 0.105 31.580 31.823 -0.581 0.000 0.680 83 V HN 0.285 nan 8.190 nan 0.000 0.469 84 V N -0.070 119.801 119.914 -0.071 0.000 2.307 84 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 84 V C 2.555 178.645 176.094 -0.006 0.000 1.045 84 V CA 2.331 64.614 62.300 -0.029 0.000 1.024 84 V CB -0.644 31.180 31.823 0.002 0.000 0.651 84 V HN 0.460 nan 8.190 nan 0.000 0.449 85 K N 0.022 120.429 120.400 0.013 0.000 2.076 85 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 85 K C 2.203 178.823 176.600 0.032 0.000 1.051 85 K CA 1.510 57.812 56.287 0.025 0.000 0.949 85 K CB -0.939 31.581 32.500 0.034 0.000 0.726 85 K HN 0.442 nan 8.250 nan 0.000 0.443 86 T N -0.151 114.436 114.554 0.056 0.000 2.777 86 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 86 T C 1.896 176.627 174.700 0.052 0.000 1.040 86 T CA 1.457 63.613 62.100 0.093 0.000 1.141 86 T CB -0.634 68.386 68.868 0.254 0.000 0.868 86 T HN 0.438 nan 8.240 nan 0.000 0.444 87 G N 1.412 110.222 108.800 0.018 0.000 2.440 87 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 87 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 87 G C 1.727 176.655 174.900 0.047 0.000 1.154 87 G CA 0.529 45.668 45.100 0.066 0.000 0.767 87 G HN 0.400 nan 8.290 nan 0.000 0.552 88 R N -0.459 120.053 120.500 0.020 0.000 2.075 88 R HA -0.003 4.336 4.340 -0.002 0.000 0.232 88 R C 2.729 179.032 176.300 0.004 0.000 1.126 88 R CA 1.084 57.190 56.100 0.010 0.000 0.963 88 R CB -0.439 29.866 30.300 0.009 0.000 0.858 88 R HN 0.298 nan 8.270 nan 0.000 0.435 89 V N 1.082 120.996 119.914 0.001 0.000 2.392 89 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 89 V C 2.226 178.297 176.094 -0.037 0.000 1.059 89 V CA 1.791 64.084 62.300 -0.012 0.000 1.051 89 V CB -0.354 31.466 31.823 -0.006 0.000 0.658 89 V HN 0.353 nan 8.190 nan 0.000 0.455 90 M N -0.908 118.652 119.600 -0.066 0.000 2.200 90 M HA -0.070 4.409 4.480 -0.002 0.000 0.265 90 M C 2.075 178.326 176.300 -0.082 0.000 1.066 90 M CA 1.650 56.869 55.300 -0.134 0.000 1.127 90 M CB -0.319 32.089 32.600 -0.320 0.000 1.379 90 M HN 0.255 nan 8.290 nan 0.000 0.420 91 L N -0.167 121.044 121.223 -0.019 0.000 2.093 91 L HA 0.024 4.363 4.340 -0.002 0.000 0.208 91 L C 1.220 178.101 176.870 0.018 0.000 1.085 91 L CA 0.817 55.675 54.840 0.031 0.000 0.755 91 L CB -1.454 40.635 42.059 0.049 0.000 0.904 91 L HN 0.539 nan 8.230 nan 0.000 0.435 92 G N 0.106 108.907 108.800 0.001 0.000 2.710 92 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.668 92 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.668 92 G C -0.559 174.347 174.900 0.011 0.000 1.320 92 G CA -0.780 44.320 45.100 -0.001 0.000 0.860 92 G HN 0.153 nan 8.290 nan 0.000 0.538 93 E N -0.326 119.878 120.200 0.008 0.000 2.442 93 E HA 0.370 4.719 4.350 -0.002 0.000 0.262 93 E C 1.855 178.471 176.600 0.025 0.000 1.004 93 E CA 0.901 57.310 56.400 0.015 0.000 0.928 93 E CB 0.463 30.168 29.700 0.008 0.000 0.937 93 E HN 0.548 nan 8.360 nan 0.000 0.446 94 T N 1.873 116.448 114.554 0.035 0.000 2.759 94 T HA -0.197 4.152 4.350 -0.002 0.000 0.269 94 T C 0.680 175.399 174.700 0.033 0.000 1.042 94 T CA 1.382 63.512 62.100 0.049 0.000 1.140 94 T CB -0.227 68.679 68.868 0.063 0.000 0.864 94 T HN 0.347 nan 8.240 nan 0.000 0.455 95 N N 1.608 120.317 118.700 0.016 0.000 2.406 95 N HA 0.169 4.908 4.740 -0.002 0.000 0.251 95 N C -2.219 173.293 175.510 0.004 0.000 1.069 95 N CA -2.311 50.740 53.050 0.002 0.000 0.947 95 N CB 1.591 40.073 38.487 -0.008 0.000 1.111 95 N HN -0.099 nan 8.380 nan 0.000 0.497 96 P HA -0.127 nan 4.420 nan 0.000 0.220 96 P C 0.524 177.822 177.300 -0.005 0.000 1.144 96 P CA 1.027 64.131 63.100 0.007 0.000 0.800 96 P CB 0.188 31.896 31.700 0.014 0.000 0.772 97 A N -0.447 122.368 122.820 -0.008 0.000 2.014 97 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 97 A C 1.615 179.192 177.584 -0.011 0.000 1.163 97 A CA 1.481 53.511 52.037 -0.011 0.000 0.652 97 A CB -0.735 18.257 19.000 -0.013 0.000 0.808 97 A HN 0.097 nan 8.150 nan 0.000 0.449 98 D N -0.198 120.197 120.400 -0.008 0.000 2.349 98 D HA 0.122 4.761 4.640 -0.002 0.000 0.214 98 D C -0.033 176.261 176.300 -0.011 0.000 1.063 98 D CA 0.194 54.189 54.000 -0.008 0.000 0.847 98 D CB 0.245 41.043 40.800 -0.004 0.000 0.933 98 D HN 0.185 nan 8.370 nan 0.000 0.513 99 S N 1.536 117.228 115.700 -0.012 0.000 2.548 99 S HA 0.159 4.628 4.470 -0.002 0.000 0.277 99 S C 0.544 175.126 174.600 -0.031 0.000 1.315 99 S CA -0.402 57.787 58.200 -0.017 0.000 1.050 99 S CB 1.469 64.661 63.200 -0.013 0.000 0.918 99 S HN -0.055 nan 8.310 nan 0.000 0.497 100 K N 2.800 123.178 120.400 -0.036 0.000 2.144 100 K HA 0.382 4.701 4.320 -0.002 0.000 0.270 100 K C -2.652 173.909 176.600 -0.065 0.000 1.005 100 K CA -2.568 53.692 56.287 -0.045 0.000 0.932 100 K CB 0.247 32.724 32.500 -0.039 0.000 1.021 100 K HN 0.273 nan 8.250 nan 0.000 0.462 101 P HA -0.032 nan 4.420 nan 0.000 0.265 101 P C 0.718 177.959 177.300 -0.099 0.000 1.187 101 P CA 0.912 63.953 63.100 -0.098 0.000 0.766 101 P CB 0.428 32.078 31.700 -0.083 0.000 0.820 102 G N 1.060 109.781 108.800 -0.130 0.000 2.279 102 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.223 102 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.223 102 G C 0.392 175.222 174.900 -0.118 0.000 1.015 102 G CA 0.254 45.284 45.100 -0.117 0.000 0.621 102 G HN 0.830 nan 8.290 nan 0.000 0.506 103 T N -0.794 113.694 114.554 -0.110 0.000 2.847 103 T HA 0.724 5.073 4.350 -0.002 0.000 0.279 103 T C 1.695 176.347 174.700 -0.081 0.000 0.984 103 T CA -0.074 61.976 62.100 -0.083 0.000 0.988 103 T CB 1.677 70.512 68.868 -0.055 0.000 1.040 103 T HN 0.218 nan 8.240 nan 0.000 0.528 104 I N 0.425 120.997 120.570 0.004 0.000 2.179 104 I HA -0.109 4.060 4.170 -0.002 0.000 0.242 104 I C 3.063 179.261 176.117 0.136 0.000 1.088 104 I CA 1.224 62.612 61.300 0.145 0.000 1.357 104 I CB -0.245 37.872 38.000 0.195 0.000 1.051 104 I HN 0.657 nan 8.210 nan 0.000 0.409 105 R N 0.428 120.974 120.500 0.077 0.000 2.148 105 R HA -0.035 4.304 4.340 -0.002 0.000 0.223 105 R C 2.332 178.634 176.300 0.002 0.000 1.088 105 R CA 1.106 57.247 56.100 0.068 0.000 0.985 105 R CB -0.494 29.840 30.300 0.057 0.000 0.880 105 R HN 0.435 nan 8.270 nan 0.000 0.451 106 G N 1.160 109.931 108.800 -0.049 0.000 2.402 106 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 106 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 106 G C 0.898 175.703 174.900 -0.159 0.000 1.162 106 G CA 0.691 45.740 45.100 -0.086 0.000 0.777 106 G HN 0.178 nan 8.290 nan 0.000 0.539 107 D N -0.187 120.030 120.400 -0.305 0.000 2.162 107 D HA 0.033 4.672 4.640 -0.002 0.000 0.203 107 D C 1.515 177.468 176.300 -0.580 0.000 0.967 107 D CA 0.634 54.282 54.000 -0.586 0.000 0.840 107 D CB -0.036 40.110 40.800 -1.090 0.000 0.972 107 D HN 0.357 nan 8.370 nan 0.000 0.482 108 F N -0.302 119.651 119.950 0.005 0.000 2.728 108 F HA 0.195 4.721 4.527 -0.001 0.000 0.314 108 F C 0.907 176.716 175.800 0.016 0.000 1.094 108 F CA -0.678 57.330 58.000 0.013 0.000 1.217 108 F CB 0.240 39.252 39.000 0.020 0.000 1.056 108 F HN -0.011 nan 8.300 nan 0.000 0.577 109 C N -1.973 117.407 119.300 0.134 0.000 3.332 109 C HA 0.690 5.149 4.460 -0.002 0.000 0.329 109 C C 0.773 175.789 174.990 0.044 0.000 1.434 109 C CA -0.892 58.183 59.018 0.096 0.000 1.314 109 C CB 1.030 28.834 27.740 0.107 0.000 1.664 109 C HN 0.232 nan 8.230 nan 0.000 0.457 110 I N -0.127 120.462 120.570 0.031 0.000 3.873 110 I HA 0.229 4.398 4.170 -0.002 0.000 0.284 110 I C 0.616 176.732 176.117 -0.001 0.000 1.186 110 I CA 0.325 61.631 61.300 0.011 0.000 1.362 110 I CB 0.135 38.140 38.000 0.008 0.000 1.432 110 I HN 0.788 nan 8.210 nan 0.000 0.454 111 Q N 1.022 120.818 119.800 -0.007 0.000 2.342 111 Q HA 0.259 4.598 4.340 -0.002 0.000 0.267 111 Q C 0.354 176.334 176.000 -0.033 0.000 1.038 111 Q CA -0.194 55.593 55.803 -0.026 0.000 0.832 111 Q CB 3.285 31.999 28.738 -0.040 0.000 1.323 111 Q HN 0.056 nan 8.270 nan 0.000 0.448 112 V N 3.720 123.606 119.914 -0.046 0.000 2.720 112 V HA -0.081 4.038 4.120 -0.002 0.000 0.256 112 V C 1.329 177.379 176.094 -0.072 0.000 1.082 112 V CA 2.653 64.924 62.300 -0.049 0.000 1.101 112 V CB -0.280 31.503 31.823 -0.067 0.000 0.693 112 V HN 0.940 nan 8.190 nan 0.000 0.479 113 G N -0.257 108.477 108.800 -0.109 0.000 2.623 113 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.214 113 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.214 113 G C 1.000 175.769 174.900 -0.217 0.000 1.138 113 G CA -0.142 44.857 45.100 -0.168 0.000 0.794 113 G HN 0.432 nan 8.290 nan 0.000 0.535 114 R N 1.242 121.664 120.500 -0.131 0.000 2.748 114 R HA 0.148 4.487 4.340 -0.002 0.000 0.283 114 R C -0.237 176.079 176.300 0.027 0.000 1.507 114 R CA -0.342 55.711 56.100 -0.077 0.000 1.666 114 R CB 0.213 30.467 30.300 -0.077 0.000 1.237 114 R HN 0.397 nan 8.270 nan 0.000 0.633 115 N N 1.119 119.858 118.700 0.066 0.000 2.321 115 N HA 0.036 4.775 4.740 -0.002 0.000 0.242 115 N C 0.825 176.411 175.510 0.125 0.000 1.141 115 N CA -0.492 52.609 53.050 0.085 0.000 0.864 115 N CB 0.224 38.754 38.487 0.070 0.000 1.100 115 N HN 0.349 nan 8.380 nan 0.000 0.510 116 I N -1.064 119.594 120.570 0.146 0.000 4.054 116 I HA -0.287 3.882 4.170 -0.002 0.000 0.121 116 I C -0.152 176.047 176.117 0.137 0.000 0.419 116 I CA 1.321 62.706 61.300 0.141 0.000 1.233 116 I CB -0.632 37.448 38.000 0.134 0.000 1.090 116 I HN 0.482 nan 8.210 nan 0.000 0.191 117 I N -1.819 118.840 120.570 0.147 0.000 2.908 117 I HA 0.384 4.552 4.170 -0.002 0.000 0.300 117 I C -1.004 175.217 176.117 0.173 0.000 1.385 117 I CA -0.768 60.609 61.300 0.128 0.000 1.004 117 I CB 1.801 39.862 38.000 0.102 0.000 1.309 117 I HN 0.179 nan 8.210 nan 0.000 0.449 118 H N 4.203 123.303 119.070 0.050 0.000 2.637 118 H HA 0.831 5.386 4.556 -0.002 0.000 0.363 118 H C -0.970 174.368 175.328 0.018 0.000 1.131 118 H CA -0.230 55.873 56.048 0.092 0.000 1.183 118 H CB 2.168 32.028 29.762 0.162 0.000 1.637 118 H HN 0.713 nan 8.280 nan 0.000 0.531 119 G N 1.992 110.311 108.800 -0.801 0.000 2.638 119 G HA2 0.396 4.355 3.960 -0.002 0.000 0.302 119 G HA3 0.396 4.355 3.960 -0.002 0.000 0.302 119 G C -1.036 173.508 174.900 -0.594 0.000 1.365 119 G CA -0.861 43.885 45.100 -0.590 0.000 0.987 119 G HN 0.686 nan 8.290 nan 0.000 0.495 120 S N 0.644 116.236 115.700 -0.179 0.000 2.558 120 S HA 0.045 4.514 4.470 -0.002 0.000 0.293 120 S C 1.239 175.855 174.600 0.026 0.000 1.292 120 S CA 0.307 58.547 58.200 0.066 0.000 1.063 120 S CB 0.910 64.200 63.200 0.150 0.000 0.831 120 S HN 0.800 nan 8.310 nan 0.000 0.499 121 D N 0.459 120.905 120.400 0.076 0.000 2.354 121 D HA -0.002 4.637 4.640 -0.002 0.000 0.209 121 D C 0.464 176.796 176.300 0.054 0.000 1.015 121 D CA 0.134 54.171 54.000 0.062 0.000 0.867 121 D CB 0.198 41.052 40.800 0.090 0.000 0.933 121 D HN 0.458 nan 8.370 nan 0.000 0.520 122 S N -1.230 114.505 115.700 0.059 0.000 2.596 122 S HA 0.312 4.781 4.470 -0.002 0.000 0.270 122 S C 0.728 175.356 174.600 0.046 0.000 1.155 122 S CA -0.602 57.627 58.200 0.047 0.000 0.827 122 S CB 1.692 64.920 63.200 0.046 0.000 1.130 122 S HN -0.182 nan 8.310 nan 0.000 0.467 123 V N 1.452 121.387 119.914 0.036 0.000 2.490 123 V HA -0.160 3.959 4.120 -0.002 0.000 0.250 123 V C 2.699 178.814 176.094 0.036 0.000 1.061 123 V CA 2.590 64.910 62.300 0.032 0.000 1.064 123 V CB -1.422 30.415 31.823 0.024 0.000 0.670 123 V HN 1.022 nan 8.190 nan 0.000 0.461 124 E N 1.653 121.874 120.200 0.035 0.000 2.112 124 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 124 E C 2.080 178.703 176.600 0.038 0.000 0.979 124 E CA 1.473 57.892 56.400 0.032 0.000 0.814 124 E CB -0.626 29.089 29.700 0.026 0.000 0.762 124 E HN 0.615 nan 8.360 nan 0.000 0.460 125 S N 0.567 116.296 115.700 0.049 0.000 2.428 125 S HA 0.093 4.562 4.470 -0.002 0.000 0.230 125 S C 2.212 176.862 174.600 0.084 0.000 1.014 125 S CA 0.457 58.692 58.200 0.058 0.000 0.957 125 S CB -0.241 63.002 63.200 0.072 0.000 0.784 125 S HN 0.448 nan 8.310 nan 0.000 0.499 126 A N 2.462 125.337 122.820 0.091 0.000 1.877 126 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 126 A C 2.282 179.920 177.584 0.090 0.000 1.186 126 A CA 1.506 53.612 52.037 0.116 0.000 0.620 126 A CB -0.607 18.445 19.000 0.086 0.000 0.822 126 A HN 0.427 nan 8.150 nan 0.000 0.443 127 E N -0.113 120.121 120.200 0.058 0.000 2.110 127 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 127 E C 1.914 178.536 176.600 0.038 0.000 0.988 127 E CA 1.361 57.786 56.400 0.043 0.000 0.804 127 E CB -0.288 29.430 29.700 0.030 0.000 0.745 127 E HN 0.585 nan 8.360 nan 0.000 0.458 128 K N 1.114 121.533 120.400 0.032 0.000 2.009 128 K HA -0.148 4.171 4.320 -0.002 0.000 0.210 128 K C 2.003 178.615 176.600 0.019 0.000 1.049 128 K CA 1.541 57.840 56.287 0.019 0.000 0.929 128 K CB 0.008 32.513 32.500 0.009 0.000 0.714 128 K HN 0.090 nan 8.250 nan 0.000 0.440 129 E N -0.270 119.940 120.200 0.016 0.000 2.107 129 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 129 E C 2.018 178.538 176.600 -0.134 0.000 0.982 129 E CA 1.003 57.366 56.400 -0.063 0.000 0.809 129 E CB -0.030 29.588 29.700 -0.136 0.000 0.756 129 E HN 0.269 nan 8.360 nan 0.000 0.459 130 I N 0.908 121.481 120.570 0.006 0.000 2.226 130 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 130 I C 2.487 178.703 176.117 0.165 0.000 1.100 130 I CA 1.283 62.664 61.300 0.135 0.000 1.374 130 I CB -0.430 37.629 38.000 0.098 0.000 1.057 130 I HN 0.171 nan 8.210 nan 0.000 0.413 131 G N 0.648 109.499 108.800 0.085 0.000 2.421 131 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 131 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 131 G C 1.627 176.537 174.900 0.018 0.000 1.143 131 G CA 0.272 45.407 45.100 0.058 0.000 0.784 131 G HN 0.249 nan 8.290 nan 0.000 0.541 132 L N -1.268 119.961 121.223 0.010 0.000 2.156 132 L HA 0.215 4.553 4.340 -0.002 0.000 0.208 132 L C 2.079 178.845 176.870 -0.172 0.000 1.095 132 L CA 1.323 56.108 54.840 -0.092 0.000 0.770 132 L CB -0.267 41.737 42.059 -0.092 0.000 0.914 132 L HN 0.356 nan 8.230 nan 0.000 0.439 133 W N -2.148 119.014 121.300 -0.230 0.000 2.907 133 W HA 0.263 4.922 4.660 -0.002 0.000 0.271 133 W C 0.139 176.422 176.519 -0.394 0.000 1.253 133 W CA -0.324 56.844 57.345 -0.295 0.000 1.501 133 W CB 0.181 29.456 29.460 -0.309 0.000 1.047 133 W HN -0.183 nan 8.180 nan 0.000 0.610 134 F N -0.536 119.443 119.950 0.048 0.000 2.540 134 F HA 0.344 4.870 4.527 -0.002 0.000 0.317 134 F C 0.159 175.905 175.800 -0.090 0.000 1.104 134 F CA -1.408 56.596 58.000 0.007 0.000 0.913 134 F CB 0.947 39.998 39.000 0.086 0.000 1.170 134 F HN -0.333 nan 8.300 nan 0.000 0.450 135 H N 3.972 123.159 119.070 0.194 0.000 2.732 135 H HA 0.129 4.684 4.556 -0.002 0.000 0.351 135 H C -1.505 173.915 175.328 0.154 0.000 1.090 135 H CA -1.106 55.020 56.048 0.129 0.000 1.431 135 H CB 0.688 30.497 29.762 0.078 0.000 1.447 135 H HN 0.316 nan 8.280 nan 0.000 0.582 136 P HA -0.175 nan 4.420 nan 0.000 0.222 136 P C 0.678 178.053 177.300 0.126 0.000 1.147 136 P CA 1.131 64.318 63.100 0.146 0.000 0.790 136 P CB 0.409 32.170 31.700 0.101 0.000 0.780 137 E N 0.296 120.579 120.200 0.139 0.000 2.489 137 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 137 E C 1.109 177.783 176.600 0.124 0.000 1.057 137 E CA 0.423 56.883 56.400 0.100 0.000 0.866 137 E CB -0.428 29.311 29.700 0.064 0.000 0.916 137 E HN 0.375 nan 8.360 nan 0.000 0.500 138 E N 0.726 121.043 120.200 0.195 0.000 2.478 138 E HA 0.168 4.517 4.350 -0.002 0.000 0.194 138 E C 0.172 176.878 176.600 0.176 0.000 1.045 138 E CA -0.047 56.495 56.400 0.237 0.000 0.868 138 E CB 0.323 30.264 29.700 0.403 0.000 0.885 138 E HN 0.216 nan 8.360 nan 0.000 0.505 139 L N 2.135 123.417 121.223 0.098 0.000 2.257 139 L HA 0.275 4.614 4.340 -0.002 0.000 0.290 139 L C -0.391 176.491 176.870 0.021 0.000 1.044 139 L CA -0.702 54.134 54.840 -0.007 0.000 0.810 139 L CB 1.326 43.359 42.059 -0.044 0.000 1.193 139 L HN -0.181 nan 8.230 nan 0.000 0.425 140 V N 2.360 122.292 119.914 0.031 0.000 2.439 140 V HA 0.227 4.346 4.120 -0.002 0.000 0.282 140 V C -0.423 175.756 176.094 0.142 0.000 1.039 140 V CA -0.515 61.843 62.300 0.098 0.000 0.913 140 V CB 1.768 33.663 31.823 0.121 0.000 0.983 140 V HN 0.650 nan 8.190 nan 0.000 0.460 141 D N 3.887 124.365 120.400 0.131 0.000 2.256 141 D HA 0.668 5.307 4.640 -0.002 0.000 0.240 141 D C -0.866 175.551 176.300 0.194 0.000 1.062 141 D CA 0.042 54.089 54.000 0.079 0.000 0.832 141 D CB 1.253 42.068 40.800 0.025 0.000 1.135 141 D HN 0.609 nan 8.370 nan 0.000 0.484 142 Y N -1.644 118.659 120.300 0.006 0.000 2.689 142 Y HA 0.640 5.189 4.550 -0.002 0.000 0.333 142 Y C -1.113 174.806 175.900 0.032 0.000 1.208 142 Y CA -1.302 56.809 58.100 0.017 0.000 1.055 142 Y CB 0.713 39.182 38.460 0.015 0.000 1.304 142 Y HN 0.060 nan 8.280 nan 0.000 0.455 143 T N 1.736 116.372 114.554 0.137 0.000 2.771 143 T HA 0.404 4.753 4.350 -0.002 0.000 0.281 143 T C -0.275 174.523 174.700 0.163 0.000 0.982 143 T CA -0.644 61.495 62.100 0.064 0.000 0.978 143 T CB 1.167 70.077 68.868 0.070 0.000 0.930 143 T HN 0.783 nan 8.240 nan 0.000 0.447 144 S N 1.189 116.958 115.700 0.114 0.000 2.549 144 S HA 0.009 4.478 4.470 -0.002 0.000 0.283 144 S C 1.979 176.672 174.600 0.156 0.000 1.320 144 S CA -0.687 57.621 58.200 0.179 0.000 1.058 144 S CB -0.212 63.082 63.200 0.156 0.000 0.882 144 S HN 0.970 nan 8.310 nan 0.000 0.498 145 C N 3.524 122.920 119.300 0.161 0.000 2.422 145 C HA 0.222 4.681 4.460 -0.002 0.000 0.286 145 C C 2.071 177.174 174.990 0.188 0.000 1.412 145 C CA 0.375 59.482 59.018 0.149 0.000 1.786 145 C CB -2.037 25.780 27.740 0.129 0.000 1.835 145 C HN 0.861 nan 8.230 nan 0.000 0.533 146 A N 0.111 123.044 122.820 0.187 0.000 2.348 146 A HA 0.168 4.487 4.320 -0.002 0.000 0.224 146 A C 2.171 179.871 177.584 0.193 0.000 1.227 146 A CA 0.687 52.869 52.037 0.242 0.000 0.885 146 A CB -0.547 18.554 19.000 0.169 0.000 0.933 146 A HN 0.708 nan 8.150 nan 0.000 0.506 147 Q N 0.954 120.834 119.800 0.133 0.000 2.096 147 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 147 Q C 1.142 177.174 176.000 0.053 0.000 0.982 147 Q CA 2.224 58.100 55.803 0.122 0.000 0.850 147 Q CB -0.216 28.597 28.738 0.126 0.000 0.901 147 Q HN 0.545 nan 8.270 nan 0.000 0.422 148 N N -0.880 117.765 118.700 -0.093 0.000 2.494 148 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 148 N C 0.216 175.445 175.510 -0.469 0.000 1.076 148 N CA 0.842 53.706 53.050 -0.309 0.000 0.908 148 N CB -0.058 38.137 38.487 -0.486 0.000 0.967 148 N HN 0.474 nan 8.380 nan 0.000 0.449 149 W N -0.156 121.137 121.300 -0.011 0.000 3.177 149 W HA 0.396 5.055 4.660 -0.002 0.000 0.309 149 W C 1.569 178.023 176.519 -0.109 0.000 1.224 149 W CA -0.492 56.826 57.345 -0.044 0.000 1.718 149 W CB 0.170 29.608 29.460 -0.036 0.000 1.078 149 W HN -0.069 nan 8.180 nan 0.000 0.618 150 I N -1.775 118.777 120.570 -0.030 0.000 3.081 150 I HA 0.016 4.185 4.170 -0.002 0.000 0.274 150 I C -0.259 175.530 176.117 -0.547 0.000 1.178 150 I CA 0.598 61.696 61.300 -0.337 0.000 1.460 150 I CB 0.108 37.805 38.000 -0.506 0.000 1.137 150 I HN -0.265 nan 8.210 nan 0.000 0.443 151 Y N 0.827 121.122 120.300 -0.008 0.000 2.499 151 Y HA 0.388 4.937 4.550 -0.002 0.000 0.347 151 Y C 0.223 176.087 175.900 -0.060 0.000 0.987 151 Y CA -1.532 56.554 58.100 -0.023 0.000 1.044 151 Y CB 0.897 39.347 38.460 -0.017 0.000 1.245 151 Y HN -0.062 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.270 120.200 0.116 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 152 E CA 0.000 56.413 56.400 0.023 0.000 0.976 152 E CB 0.000 29.713 29.700 0.021 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440