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 2eul_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAREVKLTKA GYERLMQQLE RERERLQEAT KILQELMESS DDYDDSGLEA DATA SEQUENCE AKQEKARIEA RIDSLEDILS RAVILEEGSG EVIGLGSVVE LEDPLSGERL DATA SEQUENCE SVQVVSPAEA NVLDTPMKIS DASPMGKALL GHRVGDVLSL DTPKGRREFR DATA SEQUENCE VVAIHG 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N 2.235 125.061 122.820 0.009 0.000 2.702 2 A HA 0.767 5.087 4.320 0.000 0.000 0.305 2 A C -0.169 177.422 177.584 0.012 0.000 1.213 2 A CA -0.592 51.451 52.037 0.010 0.000 0.745 2 A CB 0.879 19.884 19.000 0.009 0.000 1.161 2 A HN 0.607 nan 8.150 nan 0.000 0.445 3 R N 1.759 122.267 120.500 0.014 0.000 2.686 3 R HA 0.602 4.942 4.340 0.000 0.000 0.283 3 R C -1.455 174.856 176.300 0.019 0.000 0.978 3 R CA -0.539 55.571 56.100 0.016 0.000 0.897 3 R CB 1.627 31.937 30.300 0.016 0.000 1.192 3 R HN 0.461 nan 8.270 nan 0.000 0.457 4 E N 2.210 122.422 120.200 0.019 0.000 2.266 4 E HA 0.269 4.619 4.350 0.000 0.000 0.277 4 E C -0.738 175.879 176.600 0.028 0.000 1.018 4 E CA -0.886 55.528 56.400 0.023 0.000 0.840 4 E CB 2.410 32.121 29.700 0.019 0.000 1.082 4 E HN 0.322 nan 8.360 nan 0.000 0.395 5 V N 3.909 123.844 119.914 0.036 0.000 2.350 5 V HA 0.162 4.282 4.120 0.000 0.000 0.285 5 V C -0.043 176.080 176.094 0.049 0.000 1.014 5 V CA -0.801 61.523 62.300 0.041 0.000 0.831 5 V CB 1.015 32.864 31.823 0.044 0.000 1.000 5 V HN 0.498 nan 8.190 nan 0.000 0.433 6 K N 5.758 126.183 120.400 0.042 0.000 2.322 6 K HA 0.679 4.999 4.320 0.000 0.000 0.283 6 K C -0.938 175.695 176.600 0.055 0.000 1.042 6 K CA -0.092 56.220 56.287 0.042 0.000 0.958 6 K CB 0.780 33.300 32.500 0.033 0.000 0.984 6 K HN 0.483 nan 8.250 nan 0.000 0.473 7 L N 0.997 122.260 121.223 0.066 0.000 2.424 7 L HA 0.361 4.701 4.340 0.000 0.000 0.258 7 L C 0.206 177.121 176.870 0.075 0.000 0.995 7 L CA -1.129 53.761 54.840 0.084 0.000 0.821 7 L CB 2.183 44.328 42.059 0.143 0.000 1.383 7 L HN 0.696 nan 8.230 nan 0.000 0.410 8 T N -3.183 111.416 114.554 0.075 0.000 2.847 8 T HA 0.231 4.581 4.350 0.000 0.000 0.279 8 T C 0.820 175.571 174.700 0.086 0.000 0.984 8 T CA -0.613 61.528 62.100 0.068 0.000 0.988 8 T CB 1.712 70.625 68.868 0.075 0.000 1.040 8 T HN 0.717 nan 8.240 nan 0.000 0.528 9 K N 0.284 120.722 120.400 0.063 0.000 2.063 9 K HA -0.115 4.205 4.320 0.000 0.000 0.208 9 K C 2.423 179.093 176.600 0.117 0.000 1.048 9 K CA 1.360 57.690 56.287 0.070 0.000 0.928 9 K CB -0.828 31.694 32.500 0.035 0.000 0.713 9 K HN 0.724 nan 8.250 nan 0.000 0.442 10 A N 0.526 123.402 122.820 0.094 0.000 1.902 10 A HA -0.060 4.260 4.320 0.000 0.000 0.217 10 A C 2.339 179.966 177.584 0.073 0.000 1.181 10 A CA 1.812 53.900 52.037 0.086 0.000 0.623 10 A CB -1.100 17.956 19.000 0.092 0.000 0.818 10 A HN 0.542 nan 8.150 nan 0.000 0.443 11 G N -2.034 106.807 108.800 0.069 0.000 2.422 11 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 11 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 11 G C 1.530 176.466 174.900 0.061 0.000 1.140 11 G CA 1.205 46.329 45.100 0.039 0.000 0.775 11 G HN 0.585 nan 8.290 nan 0.000 0.545 12 Y N 1.477 121.775 120.300 -0.003 0.000 2.220 12 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 12 Y C 2.801 178.699 175.900 -0.004 0.000 1.129 12 Y CA 1.976 60.074 58.100 -0.003 0.000 1.161 12 Y CB 0.022 38.483 38.460 0.002 0.000 0.997 12 Y HN 0.370 nan 8.280 nan 0.000 0.522 13 E N -0.300 119.999 120.200 0.165 0.000 2.160 13 E HA -0.269 4.081 4.350 0.000 0.000 0.195 13 E C 2.117 178.703 176.600 -0.022 0.000 0.991 13 E CA 1.197 57.646 56.400 0.082 0.000 0.810 13 E CB -0.200 29.555 29.700 0.092 0.000 0.742 13 E HN 0.226 nan 8.360 nan 0.000 0.466 14 R N 1.416 121.899 120.500 -0.028 0.000 2.075 14 R HA -0.087 4.253 4.340 0.000 0.000 0.232 14 R C 2.004 178.247 176.300 -0.095 0.000 1.126 14 R CA 1.269 57.339 56.100 -0.051 0.000 0.963 14 R CB -0.527 29.749 30.300 -0.041 0.000 0.858 14 R HN 0.178 nan 8.270 nan 0.000 0.435 15 L N -0.346 120.788 121.223 -0.149 0.000 2.093 15 L HA -0.107 4.233 4.340 0.000 0.000 0.208 15 L C 2.377 179.127 176.870 -0.201 0.000 1.085 15 L CA 0.924 55.656 54.840 -0.181 0.000 0.755 15 L CB -0.375 41.548 42.059 -0.227 0.000 0.904 15 L HN 0.222 nan 8.230 nan 0.000 0.435 16 M N -0.671 118.771 119.600 -0.264 0.000 2.117 16 M HA -0.259 4.221 4.480 0.000 0.000 0.262 16 M C 2.268 178.504 176.300 -0.108 0.000 1.065 16 M CA 1.697 56.874 55.300 -0.204 0.000 1.114 16 M CB -0.937 31.553 32.600 -0.183 0.000 1.361 16 M HN 0.353 nan 8.290 nan 0.000 0.408 17 Q N -0.203 119.546 119.800 -0.085 0.000 2.079 17 Q HA -0.249 4.091 4.340 0.000 0.000 0.200 17 Q C 2.074 178.040 176.000 -0.056 0.000 0.974 17 Q CA 1.623 57.394 55.803 -0.053 0.000 0.840 17 Q CB 0.057 28.772 28.738 -0.038 0.000 0.898 17 Q HN 0.378 nan 8.270 nan 0.000 0.430 18 Q N 0.191 119.948 119.800 -0.072 0.000 2.167 18 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 18 Q C 1.796 177.756 176.000 -0.066 0.000 0.970 18 Q CA 0.959 56.721 55.803 -0.068 0.000 0.855 18 Q CB -0.276 28.414 28.738 -0.080 0.000 0.911 18 Q HN 0.402 nan 8.270 nan 0.000 0.438 19 L N 0.558 121.735 121.223 -0.077 0.000 2.046 19 L HA -0.112 4.228 4.340 0.000 0.000 0.208 19 L C 2.083 178.923 176.870 -0.049 0.000 1.077 19 L CA 2.310 57.111 54.840 -0.066 0.000 0.747 19 L CB -0.856 41.155 42.059 -0.079 0.000 0.896 19 L HN 0.280 nan 8.230 nan 0.000 0.432 20 E N 0.120 120.293 120.200 -0.046 0.000 2.051 20 E HA -0.227 4.123 4.350 0.000 0.000 0.192 20 E C 2.307 178.890 176.600 -0.028 0.000 0.991 20 E CA 1.656 58.036 56.400 -0.032 0.000 0.799 20 E CB -0.228 29.456 29.700 -0.027 0.000 0.748 20 E HN 0.460 nan 8.360 nan 0.000 0.449 21 R N 0.262 120.743 120.500 -0.032 0.000 2.096 21 R HA -0.141 4.199 4.340 0.000 0.000 0.240 21 R C 2.278 178.561 176.300 -0.028 0.000 1.139 21 R CA 1.541 57.624 56.100 -0.028 0.000 0.952 21 R CB -0.434 29.847 30.300 -0.032 0.000 0.854 21 R HN 0.276 nan 8.270 nan 0.000 0.436 22 E N 0.642 120.822 120.200 -0.033 0.000 2.077 22 E HA -0.168 4.182 4.350 0.000 0.000 0.193 22 E C 2.063 178.648 176.600 -0.025 0.000 0.989 22 E CA 1.052 57.434 56.400 -0.031 0.000 0.800 22 E CB -0.184 29.493 29.700 -0.037 0.000 0.746 22 E HN 0.339 nan 8.360 nan 0.000 0.452 23 R N 0.604 121.090 120.500 -0.024 0.000 2.083 23 R HA -0.125 4.216 4.340 0.000 0.000 0.237 23 R C 2.264 178.555 176.300 -0.015 0.000 1.137 23 R CA 1.053 57.142 56.100 -0.019 0.000 0.951 23 R CB -0.093 30.197 30.300 -0.018 0.000 0.851 23 R HN 0.100 nan 8.270 nan 0.000 0.434 24 E N 0.568 120.758 120.200 -0.016 0.000 2.058 24 E HA -0.183 4.167 4.350 0.000 0.000 0.194 24 E C 2.012 178.605 176.600 -0.013 0.000 0.997 24 E CA 1.230 57.622 56.400 -0.013 0.000 0.801 24 E CB -0.137 29.555 29.700 -0.013 0.000 0.746 24 E HN 0.311 nan 8.360 nan 0.000 0.450 25 R N 0.178 120.669 120.500 -0.015 0.000 2.120 25 R HA -0.117 4.223 4.340 0.000 0.000 0.234 25 R C 2.443 178.735 176.300 -0.012 0.000 1.123 25 R CA 0.712 56.804 56.100 -0.014 0.000 0.975 25 R CB -0.414 29.875 30.300 -0.017 0.000 0.866 25 R HN 0.106 nan 8.270 nan 0.000 0.446 26 L N 1.330 122.546 121.223 -0.013 0.000 2.056 26 L HA -0.146 4.194 4.340 0.000 0.000 0.207 26 L C 2.341 179.207 176.870 -0.008 0.000 1.078 26 L CA 1.686 56.520 54.840 -0.010 0.000 0.749 26 L CB -0.412 41.641 42.059 -0.011 0.000 0.901 26 L HN 0.118 nan 8.230 nan 0.000 0.433 27 Q N -0.569 119.226 119.800 -0.008 0.000 1.985 27 Q HA -0.302 4.038 4.340 0.000 0.000 0.207 27 Q C 2.196 178.192 176.000 -0.006 0.000 0.996 27 Q CA 2.221 58.020 55.803 -0.006 0.000 0.851 27 Q CB -0.184 28.550 28.738 -0.006 0.000 0.921 27 Q HN 0.482 nan 8.270 nan 0.000 0.418 28 E N 0.317 120.513 120.200 -0.007 0.000 2.070 28 E HA -0.208 4.142 4.350 0.000 0.000 0.197 28 E C 1.678 178.275 176.600 -0.006 0.000 1.004 28 E CA 1.706 58.102 56.400 -0.007 0.000 0.805 28 E CB -0.392 29.303 29.700 -0.008 0.000 0.744 28 E HN 0.396 nan 8.360 nan 0.000 0.451 29 A N -0.731 122.086 122.820 -0.006 0.000 1.978 29 A HA -0.204 4.116 4.320 0.000 0.000 0.220 29 A C 2.422 180.005 177.584 -0.002 0.000 1.170 29 A CA 2.236 54.270 52.037 -0.005 0.000 0.636 29 A CB -0.900 18.096 19.000 -0.006 0.000 0.810 29 A HN 0.377 nan 8.150 nan 0.000 0.448 30 T N -0.850 113.702 114.554 -0.002 0.000 2.851 30 T HA -0.057 4.293 4.350 0.000 0.000 0.262 30 T C 1.976 176.676 174.700 -0.000 0.000 1.043 30 T CA 1.407 63.507 62.100 0.001 0.000 1.140 30 T CB -0.116 68.753 68.868 0.000 0.000 0.872 30 T HN 0.585 nan 8.240 nan 0.000 0.446 31 K N 0.724 121.123 120.400 -0.003 0.000 2.097 31 K HA -0.002 4.318 4.320 0.000 0.000 0.206 31 K C 2.153 178.750 176.600 -0.006 0.000 1.049 31 K CA 1.131 57.416 56.287 -0.004 0.000 0.933 31 K CB -0.240 32.257 32.500 -0.005 0.000 0.717 31 K HN 0.300 nan 8.250 nan 0.000 0.442 32 I N 0.652 121.218 120.570 -0.006 0.000 2.353 32 I HA -0.236 3.934 4.170 0.000 0.000 0.248 32 I C 2.156 178.268 176.117 -0.008 0.000 1.119 32 I CA 0.384 61.679 61.300 -0.008 0.000 1.417 32 I CB -0.042 37.954 38.000 -0.007 0.000 1.078 32 I HN 0.202 nan 8.210 nan 0.000 0.421 33 L N 0.763 121.984 121.223 -0.003 0.000 2.093 33 L HA -0.233 4.107 4.340 0.000 0.000 0.208 33 L C 2.452 179.320 176.870 -0.003 0.000 1.085 33 L CA 1.818 56.658 54.840 0.001 0.000 0.755 33 L CB -0.696 41.370 42.059 0.011 0.000 0.904 33 L HN 0.209 nan 8.230 nan 0.000 0.435 34 Q N 0.119 119.917 119.800 -0.003 0.000 2.084 34 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 34 Q C 2.124 178.112 176.000 -0.020 0.000 0.978 34 Q CA 2.137 57.937 55.803 -0.005 0.000 0.844 34 Q CB -0.272 28.465 28.738 -0.002 0.000 0.898 34 Q HN 0.624 nan 8.270 nan 0.000 0.426 35 E N -1.052 119.136 120.200 -0.021 0.000 2.208 35 E HA -0.071 4.279 4.350 0.000 0.000 0.193 35 E C 1.313 177.888 176.600 -0.041 0.000 0.988 35 E CA 0.546 56.930 56.400 -0.027 0.000 0.828 35 E CB 0.056 29.743 29.700 -0.021 0.000 0.763 35 E HN 0.242 nan 8.360 nan 0.000 0.478 36 L N -0.001 121.197 121.223 -0.041 0.000 2.478 36 L HA 0.022 4.362 4.340 0.000 0.000 0.223 36 L C 1.669 178.479 176.870 -0.101 0.000 1.140 36 L CA 1.146 55.953 54.840 -0.056 0.000 0.842 36 L CB 0.000 42.038 42.059 -0.036 0.000 0.953 36 L HN 0.239 nan 8.230 nan 0.000 0.452 37 M N -1.457 118.079 119.600 -0.107 0.000 2.447 37 M HA -0.040 4.440 4.480 0.000 0.000 0.266 37 M C 1.990 178.164 176.300 -0.210 0.000 1.120 37 M CA 0.839 56.020 55.300 -0.198 0.000 1.166 37 M CB -0.170 32.370 32.600 -0.101 0.000 1.349 37 M HN 0.284 nan 8.290 nan 0.000 0.463 38 E N 1.108 121.238 120.200 -0.116 0.000 2.046 38 E HA -0.106 4.244 4.350 0.000 0.000 0.190 38 E C 1.801 178.344 176.600 -0.095 0.000 0.982 38 E CA 1.585 57.931 56.400 -0.091 0.000 0.800 38 E CB -0.345 29.324 29.700 -0.052 0.000 0.756 38 E HN 0.407 nan 8.360 nan 0.000 0.449 39 S N 1.403 117.052 115.700 -0.085 0.000 2.537 39 S HA -0.169 4.301 4.470 0.000 0.000 0.214 39 S C 1.419 175.966 174.600 -0.089 0.000 1.157 39 S CA 0.889 59.046 58.200 -0.072 0.000 1.500 39 S CB -0.845 62.320 63.200 -0.059 0.000 1.050 39 S HN 0.169 nan 8.310 nan 0.000 0.387 40 S N 1.911 117.553 115.700 -0.097 0.000 2.701 40 S HA 0.198 4.668 4.470 0.000 0.000 0.317 40 S C 0.640 175.133 174.600 -0.178 0.000 1.149 40 S CA -0.272 57.868 58.200 -0.100 0.000 1.052 40 S CB -0.146 63.011 63.200 -0.071 0.000 1.257 40 S HN 0.507 nan 8.310 nan 0.000 0.532 41 D N 3.374 123.664 120.400 -0.185 0.000 2.172 41 D HA -0.157 4.483 4.640 0.000 0.000 0.196 41 D C -0.105 175.982 176.300 -0.356 0.000 0.999 41 D CA 1.145 54.963 54.000 -0.304 0.000 0.856 41 D CB -0.081 40.636 40.800 -0.139 0.000 0.934 41 D HN 0.488 nan 8.370 nan 0.000 0.453 42 D N 0.237 120.567 120.400 -0.117 0.000 2.389 42 D HA -0.121 4.519 4.640 0.000 0.000 0.278 42 D C 0.333 176.655 176.300 0.037 0.000 1.398 42 D CA 0.199 54.211 54.000 0.019 0.000 1.090 42 D CB -0.618 40.193 40.800 0.019 0.000 1.108 42 D HN 0.493 nan 8.370 nan 0.000 0.532 43 Y N 0.352 120.650 120.300 -0.002 0.000 2.632 43 Y HA -0.073 4.477 4.550 0.000 0.000 0.301 43 Y C 1.788 177.687 175.900 -0.002 0.000 1.172 43 Y CA -0.259 57.840 58.100 -0.002 0.000 1.328 43 Y CB -0.025 38.434 38.460 -0.002 0.000 1.016 43 Y HN 0.258 nan 8.280 nan 0.000 0.529 44 D N 0.429 120.924 120.400 0.159 0.000 2.328 44 D HA -0.060 4.580 4.640 0.000 0.000 0.226 44 D C -0.384 175.949 176.300 0.055 0.000 1.066 44 D CA -0.037 54.016 54.000 0.087 0.000 0.861 44 D CB -0.602 40.237 40.800 0.066 0.000 0.912 44 D HN 0.524 nan 8.370 nan 0.000 0.521 45 D N -0.901 119.529 120.400 0.049 0.000 2.264 45 D HA 0.175 4.815 4.640 0.000 0.000 0.249 45 D C 0.690 177.006 176.300 0.026 0.000 1.070 45 D CA -0.753 53.263 54.000 0.027 0.000 0.912 45 D CB 1.497 42.304 40.800 0.012 0.000 1.193 45 D HN -0.300 nan 8.370 nan 0.000 0.427 46 S N 1.063 116.774 115.700 0.017 0.000 2.493 46 S HA -0.059 4.411 4.470 0.000 0.000 0.243 46 S C 1.806 176.413 174.600 0.013 0.000 0.991 46 S CA 0.856 59.065 58.200 0.015 0.000 0.957 46 S CB -0.432 62.774 63.200 0.010 0.000 0.756 46 S HN 0.712 nan 8.310 nan 0.000 0.521 47 G N 1.800 110.606 108.800 0.010 0.000 2.496 47 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 47 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 47 G C 1.272 176.178 174.900 0.011 0.000 1.234 47 G CA 0.558 45.661 45.100 0.005 0.000 0.807 47 G HN 0.470 nan 8.290 nan 0.000 0.543 48 L N -0.036 121.196 121.223 0.015 0.000 2.137 48 L HA -0.115 4.225 4.340 0.000 0.000 0.213 48 L C 2.661 179.557 176.870 0.043 0.000 1.085 48 L CA 1.843 56.701 54.840 0.030 0.000 0.760 48 L CB -0.091 41.998 42.059 0.049 0.000 0.893 48 L HN 0.175 nan 8.230 nan 0.000 0.434 49 E N -0.070 120.153 120.200 0.039 0.000 2.107 49 E HA -0.136 4.214 4.350 0.000 0.000 0.191 49 E C 2.179 178.791 176.600 0.021 0.000 0.982 49 E CA 1.128 57.548 56.400 0.033 0.000 0.809 49 E CB -0.040 29.677 29.700 0.028 0.000 0.756 49 E HN 0.661 nan 8.360 nan 0.000 0.459 50 A N 1.142 123.971 122.820 0.015 0.000 1.933 50 A HA -0.088 4.232 4.320 0.000 0.000 0.218 50 A C 2.358 179.947 177.584 0.008 0.000 1.175 50 A CA 1.949 53.991 52.037 0.009 0.000 0.628 50 A CB -0.455 18.549 19.000 0.006 0.000 0.814 50 A HN 0.271 nan 8.150 nan 0.000 0.444 51 A N -0.405 122.421 122.820 0.010 0.000 1.897 51 A HA -0.066 4.254 4.320 0.000 0.000 0.215 51 A C 2.055 179.646 177.584 0.012 0.000 1.181 51 A CA 2.149 54.191 52.037 0.008 0.000 0.620 51 A CB -0.368 18.637 19.000 0.008 0.000 0.821 51 A HN 0.392 nan 8.150 nan 0.000 0.443 52 K N 0.279 120.691 120.400 0.019 0.000 2.032 52 K HA -0.214 4.106 4.320 0.000 0.000 0.209 52 K C 2.255 178.862 176.600 0.011 0.000 1.048 52 K CA 2.153 58.452 56.287 0.020 0.000 0.927 52 K CB -0.494 32.023 32.500 0.029 0.000 0.712 52 K HN 0.622 nan 8.250 nan 0.000 0.441 53 Q N 0.088 119.894 119.800 0.009 0.000 2.061 53 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 53 Q C 1.879 177.880 176.000 0.001 0.000 0.984 53 Q CA 2.154 57.959 55.803 0.004 0.000 0.846 53 Q CB -0.210 28.530 28.738 0.003 0.000 0.902 53 Q HN 0.355 nan 8.270 nan 0.000 0.421 54 E N 0.948 121.148 120.200 0.000 0.000 2.058 54 E HA -0.216 4.134 4.350 0.000 0.000 0.194 54 E C 1.913 178.510 176.600 -0.004 0.000 0.997 54 E CA 1.852 58.250 56.400 -0.003 0.000 0.801 54 E CB -0.173 29.525 29.700 -0.003 0.000 0.746 54 E HN 0.348 nan 8.360 nan 0.000 0.450 55 K N -0.202 120.197 120.400 -0.001 0.000 2.002 55 K HA -0.168 4.152 4.320 0.000 0.000 0.209 55 K C 2.115 178.712 176.600 -0.004 0.000 1.048 55 K CA 1.478 57.764 56.287 -0.002 0.000 0.930 55 K CB -0.418 32.084 32.500 0.002 0.000 0.714 55 K HN 0.168 nan 8.250 nan 0.000 0.438 56 A N 2.334 125.153 122.820 -0.002 0.000 1.903 56 A HA -0.246 4.074 4.320 0.000 0.000 0.219 56 A C 2.237 179.817 177.584 -0.007 0.000 1.191 56 A CA 1.778 53.813 52.037 -0.004 0.000 0.638 56 A CB -0.814 18.185 19.000 -0.002 0.000 0.823 56 A HN 0.362 nan 8.150 nan 0.000 0.451 57 R N 0.219 120.714 120.500 -0.008 0.000 2.094 57 R HA -0.147 4.193 4.340 0.000 0.000 0.239 57 R C 1.989 178.279 176.300 -0.016 0.000 1.137 57 R CA 2.284 58.377 56.100 -0.012 0.000 0.943 57 R CB -0.874 29.419 30.300 -0.012 0.000 0.850 57 R HN 0.611 nan 8.270 nan 0.000 0.433 58 I N 0.790 121.351 120.570 -0.016 0.000 2.264 58 I HA -0.247 3.923 4.170 0.000 0.000 0.248 58 I C 2.333 178.438 176.117 -0.019 0.000 1.111 58 I CA 1.453 62.741 61.300 -0.019 0.000 1.382 58 I CB -0.344 37.646 38.000 -0.017 0.000 1.060 58 I HN 0.293 nan 8.210 nan 0.000 0.418 59 E N 0.847 121.038 120.200 -0.014 0.000 2.110 59 E HA -0.227 4.123 4.350 0.000 0.000 0.193 59 E C 2.360 178.951 176.600 -0.015 0.000 0.988 59 E CA 1.304 57.696 56.400 -0.013 0.000 0.804 59 E CB -0.135 29.560 29.700 -0.009 0.000 0.745 59 E HN 0.539 nan 8.360 nan 0.000 0.458 60 A N 1.342 124.153 122.820 -0.016 0.000 1.898 60 A HA -0.166 4.154 4.320 0.000 0.000 0.216 60 A C 2.007 179.578 177.584 -0.023 0.000 1.181 60 A CA 1.034 53.060 52.037 -0.017 0.000 0.620 60 A CB -0.256 18.734 19.000 -0.015 0.000 0.819 60 A HN 0.038 nan 8.150 nan 0.000 0.442 61 R N -0.159 120.325 120.500 -0.028 0.000 2.096 61 R HA -0.041 4.299 4.340 0.000 0.000 0.235 61 R C 1.962 178.239 176.300 -0.038 0.000 1.127 61 R CA 1.354 57.432 56.100 -0.037 0.000 0.968 61 R CB -0.890 29.385 30.300 -0.041 0.000 0.861 61 R HN 0.654 nan 8.270 nan 0.000 0.440 62 I N 0.868 121.419 120.570 -0.032 0.000 2.193 62 I HA -0.225 3.945 4.170 0.000 0.000 0.240 62 I C 1.867 177.968 176.117 -0.028 0.000 1.084 62 I CA 1.257 62.538 61.300 -0.031 0.000 1.365 62 I CB -0.386 37.599 38.000 -0.025 0.000 1.064 62 I HN 0.050 nan 8.210 nan 0.000 0.410 63 D N 0.302 120.690 120.400 -0.021 0.000 2.149 63 D HA -0.194 4.446 4.640 0.000 0.000 0.198 63 D C 2.256 178.545 176.300 -0.019 0.000 0.990 63 D CA 1.645 55.635 54.000 -0.017 0.000 0.839 63 D CB -0.006 40.786 40.800 -0.012 0.000 0.948 63 D HN 0.207 nan 8.370 nan 0.000 0.460 64 S N -0.070 115.616 115.700 -0.023 0.000 2.383 64 S HA -0.045 4.425 4.470 0.000 0.000 0.227 64 S C 2.178 176.760 174.600 -0.031 0.000 1.026 64 S CA 0.388 58.574 58.200 -0.024 0.000 0.981 64 S CB -0.086 63.098 63.200 -0.026 0.000 0.818 64 S HN 0.184 nan 8.310 nan 0.000 0.472 65 L N 0.849 122.047 121.223 -0.041 0.000 2.141 65 L HA -0.013 4.327 4.340 0.000 0.000 0.209 65 L C 2.583 179.421 176.870 -0.053 0.000 1.094 65 L CA 1.272 56.078 54.840 -0.056 0.000 0.763 65 L CB -0.550 41.468 42.059 -0.068 0.000 0.908 65 L HN 0.394 nan 8.230 nan 0.000 0.437 66 E N -0.196 119.981 120.200 -0.038 0.000 2.152 66 E HA -0.219 4.131 4.350 0.000 0.000 0.192 66 E C 1.624 178.217 176.600 -0.012 0.000 0.983 66 E CA 0.944 57.328 56.400 -0.027 0.000 0.818 66 E CB -0.016 29.673 29.700 -0.018 0.000 0.758 66 E HN 0.360 nan 8.360 nan 0.000 0.467 67 D N 1.090 121.484 120.400 -0.011 0.000 2.117 67 D HA -0.100 4.540 4.640 0.000 0.000 0.198 67 D C 1.889 178.191 176.300 0.004 0.000 0.982 67 D CA 0.766 54.766 54.000 -0.001 0.000 0.828 67 D CB 0.003 40.802 40.800 -0.002 0.000 0.967 67 D HN 0.125 nan 8.370 nan 0.000 0.464 68 I N 0.099 120.665 120.570 -0.006 0.000 2.252 68 I HA -0.238 3.932 4.170 0.000 0.000 0.245 68 I C 2.367 178.493 176.117 0.015 0.000 1.102 68 I CA 0.522 61.822 61.300 0.000 0.000 1.385 68 I CB -0.075 37.915 38.000 -0.016 0.000 1.064 68 I HN 0.031 nan 8.210 nan 0.000 0.414 69 L N 0.399 121.618 121.223 -0.007 0.000 2.201 69 L HA -0.170 4.170 4.340 0.000 0.000 0.212 69 L C 2.692 179.623 176.870 0.102 0.000 1.105 69 L CA 1.450 56.304 54.840 0.024 0.000 0.775 69 L CB -0.458 41.557 42.059 -0.073 0.000 0.913 69 L HN 0.320 nan 8.230 nan 0.000 0.440 70 S N -0.275 115.460 115.700 0.057 0.000 2.481 70 S HA -0.105 4.365 4.470 0.000 0.000 0.231 70 S C 1.771 176.404 174.600 0.056 0.000 0.996 70 S CA 0.450 58.684 58.200 0.057 0.000 0.942 70 S CB -0.223 62.996 63.200 0.033 0.000 0.768 70 S HN 0.469 nan 8.310 nan 0.000 0.520 71 R N 1.021 121.554 120.500 0.056 0.000 2.397 71 R HA 0.481 4.821 4.340 0.000 0.000 0.241 71 R C 0.573 176.911 176.300 0.064 0.000 0.914 71 R CA 0.279 56.408 56.100 0.048 0.000 1.071 71 R CB 0.102 30.423 30.300 0.035 0.000 1.116 71 R HN 0.405 nan 8.270 nan 0.000 0.524 72 A N 1.471 124.355 122.820 0.106 0.000 2.531 72 A HA 0.262 4.582 4.320 0.000 0.000 0.236 72 A C 0.207 177.831 177.584 0.066 0.000 1.062 72 A CA 0.212 52.330 52.037 0.135 0.000 0.760 72 A CB 0.430 19.621 19.000 0.318 0.000 0.995 72 A HN 0.070 nan 8.150 nan 0.000 0.501 73 V N 4.512 124.455 119.914 0.049 0.000 2.445 73 V HA 0.235 4.355 4.120 0.000 0.000 0.283 73 V C -0.178 175.919 176.094 0.005 0.000 1.014 73 V CA -0.202 62.105 62.300 0.012 0.000 0.852 73 V CB 0.939 32.771 31.823 0.016 0.000 1.021 73 V HN 0.728 nan 8.190 nan 0.000 0.435 74 I N 5.413 125.962 120.570 -0.035 0.000 2.452 74 I HA 0.205 4.375 4.170 0.000 0.000 0.287 74 I C 0.247 176.354 176.117 -0.017 0.000 1.079 74 I CA 0.054 61.333 61.300 -0.036 0.000 1.387 74 I CB 0.729 38.669 38.000 -0.102 0.000 1.404 74 I HN 0.426 nan 8.210 nan 0.000 0.522 75 L N 6.253 127.478 121.223 0.004 0.000 2.453 75 L HA 0.176 4.516 4.340 0.000 0.000 0.261 75 L C 0.929 177.800 176.870 0.003 0.000 1.179 75 L CA -0.779 54.065 54.840 0.007 0.000 0.813 75 L CB 0.176 42.246 42.059 0.019 0.000 1.110 75 L HN 0.588 nan 8.230 nan 0.000 0.466 76 E N 1.228 121.429 120.200 0.002 0.000 2.422 76 E HA -0.009 4.341 4.350 0.000 0.000 0.260 76 E C 0.147 176.753 176.600 0.009 0.000 1.108 76 E CA -0.205 56.196 56.400 0.001 0.000 0.943 76 E CB 0.624 30.324 29.700 0.001 0.000 0.961 76 E HN 0.583 nan 8.360 nan 0.000 0.443 77 E N 1.577 121.782 120.200 0.008 0.000 1.995 77 E HA -0.108 4.242 4.350 0.000 0.000 0.207 77 E C 0.922 177.532 176.600 0.016 0.000 1.016 77 E CA 1.390 57.798 56.400 0.014 0.000 0.865 77 E CB -0.470 29.236 29.700 0.010 0.000 0.797 77 E HN 0.685 nan 8.360 nan 0.000 0.491 78 G N 0.990 109.796 108.800 0.011 0.000 2.439 78 G HA2 0.280 4.240 3.960 0.000 0.000 0.298 78 G HA3 0.280 4.240 3.960 0.000 0.000 0.298 78 G C -0.592 174.314 174.900 0.010 0.000 1.044 78 G CA 0.045 45.151 45.100 0.010 0.000 1.168 78 G HN 0.199 nan 8.290 nan 0.000 0.433 79 S N 1.296 117.005 115.700 0.014 0.000 2.596 79 S HA 0.866 5.336 4.470 0.000 0.000 0.270 79 S C 0.326 174.935 174.600 0.015 0.000 1.155 79 S CA 0.040 58.247 58.200 0.012 0.000 0.827 79 S CB 1.415 64.623 63.200 0.012 0.000 1.130 79 S HN 2.262 nan 8.310 nan 0.000 0.467 80 G N 1.250 110.056 108.800 0.011 0.000 2.801 80 G HA2 -0.025 3.935 3.960 0.000 0.000 0.244 80 G HA3 -0.025 3.935 3.960 0.000 0.000 0.244 80 G C -0.637 174.271 174.900 0.012 0.000 1.385 80 G CA 0.113 45.219 45.100 0.011 0.000 0.894 80 G HN 0.937 nan 8.290 nan 0.000 0.562 81 E N -1.445 118.763 120.200 0.013 0.000 2.359 81 E HA 0.664 5.014 4.350 0.000 0.000 0.255 81 E C 0.659 177.272 176.600 0.023 0.000 1.191 81 E CA -0.630 55.779 56.400 0.014 0.000 0.952 81 E CB 0.966 30.673 29.700 0.012 0.000 1.152 81 E HN 0.655 nan 8.360 nan 0.000 0.496 82 V N 0.751 120.676 119.914 0.019 0.000 2.919 82 V HA 0.386 4.506 4.120 0.000 0.000 0.316 82 V C 0.369 176.478 176.094 0.026 0.000 1.077 82 V CA -0.828 61.485 62.300 0.022 0.000 0.977 82 V CB 1.755 33.580 31.823 0.004 0.000 1.039 82 V HN 0.456 nan 8.190 nan 0.000 0.441 83 I N 2.395 122.986 120.570 0.035 0.000 2.416 83 I HA 0.577 4.747 4.170 0.000 0.000 0.288 83 I C 0.804 176.932 176.117 0.019 0.000 1.051 83 I CA 0.633 61.954 61.300 0.036 0.000 1.375 83 I CB 0.954 38.988 38.000 0.057 0.000 1.407 83 I HN 0.823 nan 8.210 nan 0.000 0.516 84 G N 5.762 114.571 108.800 0.015 0.000 2.975 84 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 84 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 84 G C -1.244 173.661 174.900 0.008 0.000 1.334 84 G CA -0.875 44.229 45.100 0.008 0.000 0.843 84 G HN 0.475 nan 8.290 nan 0.000 0.548 85 L N 0.643 121.868 121.223 0.005 0.000 2.499 85 L HA 0.399 4.739 4.340 0.000 0.000 0.273 85 L C 1.499 178.372 176.870 0.005 0.000 1.195 85 L CA 1.650 56.492 54.840 0.004 0.000 0.882 85 L CB 0.621 42.682 42.059 0.002 0.000 1.133 85 L HN 1.508 nan 8.230 nan 0.000 0.483 86 G N 2.322 111.125 108.800 0.004 0.000 2.176 86 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 86 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 86 G C 0.267 175.172 174.900 0.009 0.000 0.979 86 G CA 0.244 45.348 45.100 0.005 0.000 0.641 86 G HN 0.644 nan 8.290 nan 0.000 0.530 87 S N 0.015 115.722 115.700 0.011 0.000 2.545 87 S HA 0.536 5.006 4.470 0.000 0.000 0.275 87 S C 0.526 175.136 174.600 0.016 0.000 1.299 87 S CA -0.354 57.858 58.200 0.019 0.000 1.048 87 S CB 2.182 65.396 63.200 0.022 0.000 0.938 87 S HN 0.652 nan 8.310 nan 0.000 0.496 88 V N 4.163 124.092 119.914 0.025 0.000 2.432 88 V HA 0.331 4.451 4.120 0.000 0.000 0.275 88 V C -0.059 176.047 176.094 0.020 0.000 1.043 88 V CA -0.507 61.799 62.300 0.010 0.000 0.925 88 V CB 1.134 32.964 31.823 0.011 0.000 0.985 88 V HN 0.657 nan 8.190 nan 0.000 0.466 89 V N 4.372 124.282 119.914 -0.007 0.000 2.448 89 V HA 0.462 4.582 4.120 0.000 0.000 0.295 89 V C -0.344 175.732 176.094 -0.030 0.000 1.025 89 V CA -0.711 61.588 62.300 -0.002 0.000 0.859 89 V CB 1.817 33.634 31.823 -0.010 0.000 0.988 89 V HN 0.915 nan 8.190 nan 0.000 0.431 90 E N 4.440 124.639 120.200 -0.001 0.000 2.133 90 E HA 0.700 5.050 4.350 0.000 0.000 0.274 90 E C -1.073 175.522 176.600 -0.008 0.000 0.930 90 E CA -0.147 56.242 56.400 -0.018 0.000 0.770 90 E CB 1.618 31.327 29.700 0.015 0.000 1.104 90 E HN 0.549 nan 8.360 nan 0.000 0.403 91 L N 2.051 123.248 121.223 -0.044 0.000 2.341 91 L HA 0.570 4.910 4.340 0.000 0.000 0.267 91 L C -0.241 176.666 176.870 0.062 0.000 1.009 91 L CA -0.881 53.952 54.840 -0.012 0.000 0.819 91 L CB 2.014 43.988 42.059 -0.142 0.000 1.323 91 L HN 0.489 nan 8.230 nan 0.000 0.425 92 E N 1.217 121.513 120.200 0.160 0.000 2.224 92 E HA 0.171 4.521 4.350 0.000 0.000 0.265 92 E C -1.620 175.133 176.600 0.256 0.000 0.878 92 E CA -0.707 55.801 56.400 0.182 0.000 0.759 92 E CB 2.164 31.922 29.700 0.097 0.000 1.164 92 E HN 0.619 nan 8.360 nan 0.000 0.414 93 D N 6.096 126.647 120.400 0.252 0.000 2.374 93 D HA 0.157 4.797 4.640 0.000 0.000 0.240 93 D C -1.739 174.547 176.300 -0.024 0.000 1.229 93 D CA -2.088 51.918 54.000 0.010 0.000 0.895 93 D CB 1.408 42.171 40.800 -0.062 0.000 1.046 93 D HN 0.244 nan 8.370 nan 0.000 0.498 94 P HA -0.282 nan 4.420 nan 0.000 0.222 94 P C 1.219 178.495 177.300 -0.039 0.000 1.159 94 P CA 1.458 64.534 63.100 -0.039 0.000 0.920 94 P CB 0.126 31.787 31.700 -0.064 0.000 0.793 95 L N -0.961 120.224 121.223 -0.062 0.000 1.961 95 L HA -0.138 4.202 4.340 0.000 0.000 0.209 95 L C 2.604 179.456 176.870 -0.030 0.000 1.075 95 L CA 2.323 57.133 54.840 -0.050 0.000 0.749 95 L CB -1.657 40.361 42.059 -0.068 0.000 0.890 95 L HN 0.060 nan 8.230 nan 0.000 0.433 96 S N -0.249 115.434 115.700 -0.028 0.000 2.481 96 S HA 0.042 4.512 4.470 0.000 0.000 0.231 96 S C 1.632 176.239 174.600 0.012 0.000 0.996 96 S CA 0.440 58.637 58.200 -0.006 0.000 0.942 96 S CB -0.230 62.971 63.200 0.001 0.000 0.768 96 S HN 0.647 nan 8.310 nan 0.000 0.520 97 G N 1.086 109.897 108.800 0.018 0.000 2.179 97 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 97 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 97 G C -0.216 174.715 174.900 0.051 0.000 1.010 97 G CA 0.388 45.508 45.100 0.032 0.000 0.736 97 G HN 0.736 nan 8.290 nan 0.000 0.513 98 E N 0.361 120.606 120.200 0.074 0.000 2.344 98 E HA 0.379 4.729 4.350 0.000 0.000 0.270 98 E C 0.550 177.219 176.600 0.114 0.000 1.021 98 E CA -0.638 55.818 56.400 0.093 0.000 0.887 98 E CB 0.381 30.156 29.700 0.125 0.000 0.997 98 E HN 0.191 nan 8.360 nan 0.000 0.429 99 R N 3.429 123.967 120.500 0.064 0.000 2.407 99 R HA 0.464 4.804 4.340 0.000 0.000 0.303 99 R C -0.784 175.511 176.300 -0.007 0.000 0.981 99 R CA -0.998 55.123 56.100 0.036 0.000 0.905 99 R CB 0.867 31.177 30.300 0.017 0.000 1.099 99 R HN 0.421 nan 8.270 nan 0.000 0.459 100 L N 0.407 121.589 121.223 -0.068 0.000 2.436 100 L HA 0.476 4.816 4.340 0.000 0.000 0.268 100 L C -1.045 175.736 176.870 -0.148 0.000 0.974 100 L CA -0.025 54.724 54.840 -0.152 0.000 0.826 100 L CB 2.380 44.230 42.059 -0.348 0.000 1.291 100 L HN 0.504 nan 8.230 nan 0.000 0.406 101 S N 3.406 119.033 115.700 -0.122 0.000 2.500 101 S HA 0.941 5.411 4.470 0.000 0.000 0.301 101 S C -1.012 173.526 174.600 -0.103 0.000 1.092 101 S CA -0.554 57.580 58.200 -0.109 0.000 1.030 101 S CB 1.902 65.039 63.200 -0.105 0.000 1.031 101 S HN 0.482 nan 8.310 nan 0.000 0.483 102 V N 2.393 122.251 119.914 -0.092 0.000 3.147 102 V HA 0.532 4.652 4.120 0.000 0.000 0.306 102 V C -0.972 175.092 176.094 -0.051 0.000 1.209 102 V CA -0.786 61.469 62.300 -0.075 0.000 1.023 102 V CB 2.288 34.059 31.823 -0.088 0.000 1.059 102 V HN 0.820 nan 8.190 nan 0.000 0.435 103 Q N 1.373 121.150 119.800 -0.038 0.000 2.310 103 Q HA 0.610 4.950 4.340 0.000 0.000 0.270 103 Q C -1.648 174.342 176.000 -0.017 0.000 1.025 103 Q CA -0.421 55.368 55.803 -0.023 0.000 0.772 103 Q CB 2.200 30.926 28.738 -0.021 0.000 1.253 103 Q HN 0.615 nan 8.270 nan 0.000 0.450 104 V N 4.864 124.772 119.914 -0.009 0.000 2.530 104 V HA 0.339 4.459 4.120 0.000 0.000 0.282 104 V C 0.364 176.456 176.094 -0.003 0.000 1.048 104 V CA 0.029 62.326 62.300 -0.005 0.000 0.997 104 V CB 0.852 32.676 31.823 0.002 0.000 0.987 104 V HN 0.636 nan 8.190 nan 0.000 0.477 105 V N 2.073 121.984 119.914 -0.004 0.000 3.112 105 V HA 0.703 4.823 4.120 0.000 0.000 0.310 105 V C -0.156 175.937 176.094 -0.002 0.000 1.364 105 V CA -0.933 61.365 62.300 -0.003 0.000 1.058 105 V CB 1.741 33.561 31.823 -0.004 0.000 1.079 105 V HN 0.618 nan 8.190 nan 0.000 0.463 106 S N 1.045 116.744 115.700 -0.002 0.000 2.585 106 S HA 0.325 4.796 4.470 0.000 0.000 0.273 106 S C -1.847 172.752 174.600 -0.002 0.000 1.339 106 S CA -0.163 58.036 58.200 -0.001 0.000 1.028 106 S CB 0.748 63.948 63.200 -0.001 0.000 0.906 106 S HN 0.800 nan 8.310 nan 0.000 0.528 107 P HA -0.174 nan 4.420 nan 0.000 0.217 107 P C 1.010 178.309 177.300 -0.002 0.000 1.151 107 P CA 1.590 64.690 63.100 -0.001 0.000 0.849 107 P CB 0.009 31.709 31.700 -0.000 0.000 0.787 108 A N -0.894 121.925 122.820 -0.002 0.000 2.218 108 A HA -0.049 4.271 4.320 0.000 0.000 0.209 108 A C 1.782 179.364 177.584 -0.003 0.000 1.168 108 A CA 0.740 52.775 52.037 -0.002 0.000 0.804 108 A CB -0.642 18.357 19.000 -0.001 0.000 0.834 108 A HN 0.193 nan 8.150 nan 0.000 0.482 109 E N 0.157 120.355 120.200 -0.003 0.000 2.472 109 E HA 0.247 4.597 4.350 0.000 0.000 0.196 109 E C 0.676 177.273 176.600 -0.005 0.000 1.033 109 E CA 0.088 56.486 56.400 -0.004 0.000 0.886 109 E CB 0.117 29.815 29.700 -0.004 0.000 0.944 109 E HN 0.543 nan 8.360 nan 0.000 0.492 110 A N 2.818 125.635 122.820 -0.005 0.000 2.566 110 A HA 0.017 4.337 4.320 0.000 0.000 0.245 110 A C 0.166 177.745 177.584 -0.007 0.000 1.056 110 A CA 0.380 52.413 52.037 -0.007 0.000 0.757 110 A CB -0.021 18.975 19.000 -0.006 0.000 0.979 110 A HN 0.193 nan 8.150 nan 0.000 0.508 111 N N 2.757 121.451 118.700 -0.010 0.000 2.493 111 N HA 0.112 4.852 4.740 0.000 0.000 0.279 111 N C 0.026 175.528 175.510 -0.013 0.000 1.082 111 N CA -0.538 52.506 53.050 -0.010 0.000 0.963 111 N CB 1.731 40.213 38.487 -0.009 0.000 1.627 111 N HN 0.152 nan 8.380 nan 0.000 0.499 112 V N 3.669 123.576 119.914 -0.012 0.000 2.759 112 V HA -0.096 4.024 4.120 0.000 0.000 0.256 112 V C 2.160 178.245 176.094 -0.015 0.000 1.080 112 V CA 1.232 63.524 62.300 -0.014 0.000 1.101 112 V CB -0.271 31.545 31.823 -0.011 0.000 0.698 112 V HN 0.632 nan 8.190 nan 0.000 0.477 113 L N -0.777 120.438 121.223 -0.012 0.000 2.341 113 L HA 0.065 4.405 4.340 0.000 0.000 0.214 113 L C 0.733 177.595 176.870 -0.014 0.000 1.115 113 L CA 0.247 55.079 54.840 -0.012 0.000 0.820 113 L CB -0.438 41.616 42.059 -0.009 0.000 0.944 113 L HN 0.317 nan 8.230 nan 0.000 0.452 114 D N 0.069 120.460 120.400 -0.015 0.000 2.390 114 D HA 0.004 4.644 4.640 0.000 0.000 0.236 114 D C 1.416 177.703 176.300 -0.021 0.000 1.189 114 D CA 0.662 54.652 54.000 -0.016 0.000 0.887 114 D CB 0.740 41.531 40.800 -0.016 0.000 1.198 114 D HN 0.120 nan 8.370 nan 0.000 0.444 115 T N -0.748 113.793 114.554 -0.022 0.000 2.674 115 T HA -0.097 4.253 4.350 0.000 0.000 0.198 115 T C -1.763 172.915 174.700 -0.036 0.000 1.562 115 T CA 0.069 62.153 62.100 -0.028 0.000 1.491 115 T CB -1.458 67.394 68.868 -0.028 0.000 0.915 115 T HN 0.194 nan 8.240 nan 0.000 0.365 116 P HA 0.238 nan 4.420 nan 0.000 0.270 116 P C -0.086 177.189 177.300 -0.041 0.000 1.242 116 P CA 0.030 63.099 63.100 -0.051 0.000 0.768 116 P CB -0.114 31.549 31.700 -0.062 0.000 0.820 117 M N 3.000 122.575 119.600 -0.041 0.000 2.226 117 M HA -0.058 4.422 4.480 0.000 0.000 0.352 117 M C 0.866 177.147 176.300 -0.031 0.000 1.226 117 M CA 0.888 56.168 55.300 -0.033 0.000 0.943 117 M CB 0.011 32.589 32.600 -0.036 0.000 1.805 117 M HN 0.139 nan 8.290 nan 0.000 0.465 118 K N 3.841 124.227 120.400 -0.023 0.000 2.258 118 K HA 0.460 4.780 4.320 0.000 0.000 0.284 118 K C -0.609 175.980 176.600 -0.018 0.000 1.051 118 K CA -0.303 55.972 56.287 -0.019 0.000 0.923 118 K CB 1.155 33.647 32.500 -0.014 0.000 1.046 118 K HN 0.515 nan 8.250 nan 0.000 0.474 119 I N 1.772 122.332 120.570 -0.018 0.000 2.378 119 I HA 0.052 4.222 4.170 0.000 0.000 0.291 119 I C 0.943 177.054 176.117 -0.009 0.000 0.992 119 I CA -0.540 60.751 61.300 -0.016 0.000 1.154 119 I CB 1.640 39.628 38.000 -0.021 0.000 1.315 119 I HN 0.608 nan 8.210 nan 0.000 0.448 120 S N 4.411 120.108 115.700 -0.006 0.000 2.561 120 S HA -0.086 4.385 4.470 0.000 0.000 0.294 120 S C 1.148 175.747 174.600 -0.001 0.000 1.294 120 S CA 0.085 58.283 58.200 -0.003 0.000 1.055 120 S CB 0.376 63.575 63.200 -0.001 0.000 0.819 120 S HN 0.575 nan 8.310 nan 0.000 0.503 121 D N 3.440 123.841 120.400 0.000 0.000 2.087 121 D HA -0.074 4.566 4.640 0.000 0.000 0.192 121 D C 1.667 177.970 176.300 0.004 0.000 0.993 121 D CA 1.991 55.993 54.000 0.002 0.000 0.828 121 D CB -0.438 40.363 40.800 0.001 0.000 0.968 121 D HN 0.741 nan 8.370 nan 0.000 0.448 122 A N 0.108 122.931 122.820 0.004 0.000 2.359 122 A HA 0.247 4.567 4.320 0.000 0.000 0.240 122 A C 0.736 178.324 177.584 0.006 0.000 1.306 122 A CA 0.102 52.142 52.037 0.005 0.000 0.898 122 A CB -0.459 18.544 19.000 0.004 0.000 0.956 122 A HN 0.232 nan 8.150 nan 0.000 0.497 123 S N -0.889 114.814 115.700 0.006 0.000 2.632 123 S HA 0.427 4.897 4.470 0.000 0.000 0.267 123 S C -1.715 172.892 174.600 0.011 0.000 1.276 123 S CA -0.995 57.209 58.200 0.006 0.000 0.998 123 S CB 0.746 63.947 63.200 0.002 0.000 0.953 123 S HN 0.063 nan 8.310 nan 0.000 0.547 124 P HA -0.157 nan 4.420 nan 0.000 0.211 124 P C 1.742 179.056 177.300 0.023 0.000 1.181 124 P CA 1.487 64.598 63.100 0.019 0.000 0.929 124 P CB -0.068 31.643 31.700 0.020 0.000 0.789 125 M N -1.181 118.430 119.600 0.018 0.000 2.106 125 M HA -0.155 4.325 4.480 0.000 0.000 0.259 125 M C 2.219 178.528 176.300 0.015 0.000 1.068 125 M CA 2.358 57.666 55.300 0.014 0.000 1.100 125 M CB -1.344 31.251 32.600 -0.007 0.000 1.351 125 M HN 0.040 nan 8.290 nan 0.000 0.404 126 G N -0.022 108.784 108.800 0.009 0.000 2.440 126 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 126 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 126 G C 1.648 176.561 174.900 0.022 0.000 1.154 126 G CA 0.827 45.933 45.100 0.011 0.000 0.767 126 G HN 0.246 nan 8.290 nan 0.000 0.552 127 K N 1.157 121.572 120.400 0.024 0.000 2.025 127 K HA 0.082 4.402 4.320 0.000 0.000 0.207 127 K C 2.895 179.524 176.600 0.049 0.000 1.049 127 K CA 1.293 57.597 56.287 0.029 0.000 0.933 127 K CB -0.807 31.708 32.500 0.024 0.000 0.714 127 K HN 0.161 nan 8.250 nan 0.000 0.438 128 A N 1.689 124.543 122.820 0.058 0.000 1.903 128 A HA -0.203 4.117 4.320 0.000 0.000 0.219 128 A C 2.432 180.097 177.584 0.136 0.000 1.191 128 A CA 1.956 54.047 52.037 0.089 0.000 0.638 128 A CB -0.748 18.296 19.000 0.074 0.000 0.823 128 A HN 0.339 nan 8.150 nan 0.000 0.451 129 L N -1.419 119.864 121.223 0.100 0.000 2.095 129 L HA 0.041 4.381 4.340 0.000 0.000 0.204 129 L C 0.761 177.703 176.870 0.120 0.000 1.080 129 L CA -0.298 54.614 54.840 0.120 0.000 0.759 129 L CB -0.607 41.487 42.059 0.058 0.000 0.914 129 L HN 0.304 nan 8.230 nan 0.000 0.439 130 L N 1.604 122.865 121.223 0.062 0.000 2.737 130 L HA 0.003 4.343 4.340 0.000 0.000 0.279 130 L C 1.098 177.963 176.870 -0.008 0.000 1.200 130 L CA 1.568 56.424 54.840 0.026 0.000 0.952 130 L CB -0.204 41.863 42.059 0.013 0.000 1.240 130 L HN 0.425 nan 8.230 nan 0.000 0.486 131 G N 1.964 110.745 108.800 -0.031 0.000 2.195 131 G HA2 -0.205 3.756 3.960 0.000 0.000 0.224 131 G HA3 -0.205 3.756 3.960 0.000 0.000 0.224 131 G C 0.483 175.262 174.900 -0.202 0.000 0.990 131 G CA 0.005 45.033 45.100 -0.119 0.000 0.639 131 G HN 0.701 nan 8.290 nan 0.000 0.514 132 H N 0.743 119.823 119.070 0.017 0.000 2.559 132 H HA 0.714 5.270 4.556 0.000 0.000 0.343 132 H C 0.930 176.270 175.328 0.021 0.000 1.209 132 H CA 0.402 56.463 56.048 0.021 0.000 1.287 132 H CB 1.317 31.095 29.762 0.027 0.000 1.650 132 H HN 0.674 nan 8.280 nan 0.000 0.567 133 R N -0.430 120.197 120.500 0.212 0.000 2.930 133 R HA 0.524 4.864 4.340 0.000 0.000 0.257 133 R C -1.024 175.333 176.300 0.095 0.000 1.107 133 R CA -1.033 55.136 56.100 0.115 0.000 0.999 133 R CB 0.543 30.895 30.300 0.086 0.000 1.209 133 R HN 0.138 nan 8.270 nan 0.000 0.486 134 V N 1.134 121.087 119.914 0.065 0.000 2.617 134 V HA 0.206 4.326 4.120 0.000 0.000 0.304 134 V C 1.415 177.540 176.094 0.051 0.000 1.040 134 V CA 1.897 64.229 62.300 0.052 0.000 1.149 134 V CB 0.379 32.226 31.823 0.040 0.000 0.914 134 V HN 1.142 nan 8.190 nan 0.000 0.487 135 G N 3.381 112.208 108.800 0.045 0.000 2.284 135 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 135 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 135 G C 0.045 174.965 174.900 0.033 0.000 1.009 135 G CA 0.001 45.127 45.100 0.045 0.000 0.625 135 G HN 0.636 nan 8.290 nan 0.000 0.501 136 D N 0.404 120.812 120.400 0.014 0.000 2.368 136 D HA 0.470 5.110 4.640 0.000 0.000 0.240 136 D C 0.292 176.535 176.300 -0.096 0.000 1.169 136 D CA 0.466 54.426 54.000 -0.067 0.000 0.906 136 D CB 1.851 42.529 40.800 -0.204 0.000 1.187 136 D HN 0.223 nan 8.370 nan 0.000 0.435 137 V N 2.249 122.086 119.914 -0.129 0.000 2.540 137 V HA 0.442 4.562 4.120 0.000 0.000 0.302 137 V C 0.012 176.036 176.094 -0.118 0.000 1.035 137 V CA -0.674 61.577 62.300 -0.082 0.000 0.873 137 V CB 1.640 33.431 31.823 -0.053 0.000 0.992 137 V HN 0.290 nan 8.190 nan 0.000 0.428 138 L N 2.778 123.967 121.223 -0.056 0.000 2.388 138 L HA 0.617 4.957 4.340 0.000 0.000 0.264 138 L C -0.057 176.835 176.870 0.037 0.000 0.998 138 L CA -0.451 54.370 54.840 -0.030 0.000 0.817 138 L CB 2.541 44.584 42.059 -0.027 0.000 1.338 138 L HN 0.524 nan 8.230 nan 0.000 0.414 139 S N 3.094 118.811 115.700 0.027 0.000 2.457 139 S HA 0.639 5.109 4.470 0.000 0.000 0.289 139 S C -0.444 174.204 174.600 0.080 0.000 1.163 139 S CA -0.505 57.711 58.200 0.026 0.000 1.078 139 S CB 0.579 63.778 63.200 -0.001 0.000 0.987 139 S HN 0.306 nan 8.310 nan 0.000 0.482 140 L N 2.683 123.987 121.223 0.134 0.000 2.333 140 L HA 0.423 4.763 4.340 0.000 0.000 0.280 140 L C -0.296 176.646 176.870 0.120 0.000 1.004 140 L CA -1.043 53.897 54.840 0.166 0.000 0.820 140 L CB 1.456 43.694 42.059 0.299 0.000 1.247 140 L HN 0.440 nan 8.230 nan 0.000 0.416 141 D N 1.902 122.350 120.400 0.079 0.000 2.493 141 D HA 0.156 4.796 4.640 0.000 0.000 0.240 141 D C -0.286 176.054 176.300 0.066 0.000 1.142 141 D CA 0.817 54.850 54.000 0.055 0.000 0.872 141 D CB 1.074 41.897 40.800 0.039 0.000 1.173 141 D HN 0.412 nan 8.370 nan 0.000 0.467 142 T N 3.392 117.976 114.554 0.050 0.000 2.893 142 T HA 0.309 4.659 4.350 0.000 0.000 0.293 142 T C -1.674 173.043 174.700 0.029 0.000 1.027 142 T CA -1.145 60.985 62.100 0.050 0.000 0.988 142 T CB 2.193 71.094 68.868 0.055 0.000 1.043 142 T HN 0.064 nan 8.240 nan 0.000 0.461 143 P HA -0.008 nan 4.420 nan 0.000 0.216 143 P C 1.217 178.524 177.300 0.012 0.000 1.153 143 P CA 0.781 63.891 63.100 0.017 0.000 0.848 143 P CB 0.263 31.972 31.700 0.016 0.000 0.787 144 K N -0.645 119.763 120.400 0.013 0.000 2.505 144 K HA 0.315 4.635 4.320 0.000 0.000 0.192 144 K C 0.702 177.302 176.600 -0.001 0.000 1.025 144 K CA 0.351 56.642 56.287 0.006 0.000 1.086 144 K CB -0.375 32.130 32.500 0.007 0.000 0.840 144 K HN 0.216 nan 8.250 nan 0.000 0.514 145 G N 1.328 110.128 108.800 -0.000 0.000 2.677 145 G HA2 -0.101 3.859 3.960 0.000 0.000 0.321 145 G HA3 -0.101 3.859 3.960 0.000 0.000 0.321 145 G C -1.101 173.789 174.900 -0.017 0.000 1.449 145 G CA -1.093 44.000 45.100 -0.012 0.000 1.064 145 G HN 0.172 nan 8.290 nan 0.000 0.627 146 R N 2.316 122.807 120.500 -0.015 0.000 2.561 146 R HA 0.194 4.534 4.340 0.000 0.000 0.347 146 R C 0.684 176.947 176.300 -0.062 0.000 0.916 146 R CA 0.368 56.459 56.100 -0.016 0.000 1.063 146 R CB 0.086 30.380 30.300 -0.011 0.000 0.916 146 R HN 0.547 nan 8.270 nan 0.000 0.410 147 R N 2.814 123.256 120.500 -0.097 0.000 2.607 147 R HA 0.223 4.563 4.340 0.000 0.000 0.261 147 R C -0.498 175.600 176.300 -0.336 0.000 1.051 147 R CA -0.655 55.283 56.100 -0.269 0.000 1.110 147 R CB 1.115 31.150 30.300 -0.443 0.000 1.158 147 R HN 0.575 nan 8.270 nan 0.000 0.543 148 E N 0.942 120.869 120.200 -0.456 0.000 2.187 148 E HA 0.324 4.674 4.350 0.000 0.000 0.268 148 E C -1.416 174.903 176.600 -0.468 0.000 0.896 148 E CA -0.412 55.796 56.400 -0.319 0.000 0.766 148 E CB 1.028 30.621 29.700 -0.178 0.000 1.142 148 E HN 0.244 nan 8.360 nan 0.000 0.408 149 F N 1.593 121.523 119.950 -0.032 0.000 2.538 149 F HA 0.502 5.029 4.527 0.000 0.000 0.325 149 F C 0.320 176.097 175.800 -0.037 0.000 1.066 149 F CA -0.982 57.001 58.000 -0.028 0.000 0.946 149 F CB 1.647 40.634 39.000 -0.021 0.000 1.199 149 F HN 0.188 nan 8.300 nan 0.000 0.473 150 R N 1.287 121.896 120.500 0.181 0.000 2.393 150 R HA 0.598 4.938 4.340 0.000 0.000 0.310 150 R C -1.525 174.823 176.300 0.081 0.000 0.968 150 R CA -0.630 55.521 56.100 0.086 0.000 0.867 150 R CB 1.450 31.785 30.300 0.058 0.000 1.124 150 R HN 0.560 nan 8.270 nan 0.000 0.450 151 V N 6.350 126.292 119.914 0.048 0.000 2.381 151 V HA -0.006 4.114 4.120 0.000 0.000 0.257 151 V C 1.257 177.381 176.094 0.050 0.000 1.057 151 V CA 0.022 62.349 62.300 0.045 0.000 1.013 151 V CB 0.888 32.735 31.823 0.041 0.000 1.069 151 V HN 0.728 nan 8.190 nan 0.000 0.484 152 V N 3.817 123.763 119.914 0.054 0.000 2.488 152 V HA 0.256 4.376 4.120 0.000 0.000 0.246 152 V C 0.977 177.109 176.094 0.063 0.000 1.046 152 V CA 1.569 63.904 62.300 0.057 0.000 1.053 152 V CB -0.225 31.634 31.823 0.060 0.000 0.679 152 V HN 0.963 nan 8.190 nan 0.000 0.458 153 A N -0.854 122.013 122.820 0.079 0.000 2.599 153 A HA 0.697 5.017 4.320 0.000 0.000 0.294 153 A C -1.264 176.392 177.584 0.121 0.000 1.055 153 A CA -0.500 51.594 52.037 0.094 0.000 0.683 153 A CB 0.954 20.029 19.000 0.125 0.000 1.278 153 A HN 0.104 nan 8.150 nan 0.000 0.412 154 I N 2.605 123.230 120.570 0.091 0.000 2.557 154 I HA 0.228 4.398 4.170 0.000 0.000 0.277 154 I C 0.767 176.947 176.117 0.105 0.000 1.106 154 I CA -0.361 60.995 61.300 0.093 0.000 1.180 154 I CB 0.513 38.547 38.000 0.056 0.000 1.392 154 I HN 0.881 nan 8.210 nan 0.000 0.506 155 H N 3.310 122.382 119.070 0.002 0.000 2.387 155 H HA -0.087 4.469 4.556 0.000 0.000 0.299 155 H C 1.701 177.030 175.328 0.001 0.000 1.099 155 H CA 1.492 57.541 56.048 0.001 0.000 1.315 155 H CB 0.017 29.779 29.762 -0.001 0.000 1.380 155 H HN 0.594 nan 8.280 nan 0.000 0.513 156 G N 0.000 108.876 108.800 0.126 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 45.140 45.100 0.066 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925