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 1fx7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV XXXXXXXXXX DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 1.335 120.031 118.700 -0.007 0.000 2.416 2 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 2 N C 0.126 175.632 175.510 -0.006 0.000 1.195 2 N CA 0.571 53.615 53.050 -0.010 0.000 0.943 2 N CB 0.678 39.150 38.487 -0.025 0.000 1.115 2 N HN 0.798 nan 8.380 nan 0.000 0.481 3 E N 2.705 122.907 120.200 0.004 0.000 2.209 3 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 3 E C 1.070 177.677 176.600 0.011 0.000 0.993 3 E CA 0.885 57.293 56.400 0.014 0.000 0.819 3 E CB 0.118 29.829 29.700 0.018 0.000 0.745 3 E HN 0.671 nan 8.360 nan 0.000 0.477 4 L N -0.400 120.817 121.223 -0.010 0.000 2.395 4 L HA -0.101 4.238 4.340 -0.000 0.000 0.218 4 L C 1.502 178.284 176.870 -0.147 0.000 1.130 4 L CA 0.065 54.880 54.840 -0.042 0.000 0.826 4 L CB 0.061 42.100 42.059 -0.034 0.000 0.941 4 L HN 0.011 nan 8.230 nan 0.000 0.451 5 V N -2.181 117.671 119.914 -0.103 0.000 0.516 5 V HA -0.402 3.718 4.120 -0.000 0.000 0.092 5 V C 0.387 176.369 176.094 -0.187 0.000 2.243 5 V CA 2.153 64.390 62.300 -0.105 0.000 3.573 5 V CB -0.779 31.041 31.823 -0.006 0.000 0.862 5 V HN 0.608 nan 8.190 nan 0.000 0.902 6 D N -0.559 119.587 120.400 -0.423 0.000 2.389 6 D HA 0.444 5.084 4.640 -0.000 0.000 0.256 6 D C 0.856 176.997 176.300 -0.265 0.000 1.239 6 D CA 0.558 54.372 54.000 -0.310 0.000 0.925 6 D CB 1.836 42.493 40.800 -0.237 0.000 1.145 6 D HN 0.348 nan 8.370 nan 0.000 0.542 7 T N 1.591 116.064 114.554 -0.134 0.000 2.652 7 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 7 T C 1.761 176.436 174.700 -0.041 0.000 1.039 7 T CA 1.752 63.818 62.100 -0.057 0.000 1.153 7 T CB -0.073 68.749 68.868 -0.077 0.000 0.863 7 T HN 0.410 nan 8.240 nan 0.000 0.428 8 T N 2.021 116.508 114.554 -0.112 0.000 2.699 8 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 8 T C 1.941 176.663 174.700 0.036 0.000 1.036 8 T CA 1.378 63.419 62.100 -0.098 0.000 1.147 8 T CB -0.342 68.473 68.868 -0.088 0.000 0.862 8 T HN 0.531 nan 8.240 nan 0.000 0.446 9 E N 0.224 120.455 120.200 0.052 0.000 2.110 9 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 9 E C 2.181 178.902 176.600 0.202 0.000 0.988 9 E CA 0.838 57.325 56.400 0.144 0.000 0.804 9 E CB -0.098 29.757 29.700 0.258 0.000 0.745 9 E HN 0.327 nan 8.360 nan 0.000 0.458 10 M N -0.458 119.248 119.600 0.176 0.000 2.319 10 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 10 M C 1.690 178.113 176.300 0.205 0.000 1.068 10 M CA 1.282 56.696 55.300 0.190 0.000 1.118 10 M CB -0.614 32.061 32.600 0.124 0.000 1.395 10 M HN 0.146 nan 8.290 nan 0.000 0.435 11 Y N 0.516 120.829 120.300 0.021 0.000 2.200 11 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 11 Y C 2.314 178.234 175.900 0.034 0.000 1.137 11 Y CA 1.105 59.217 58.100 0.019 0.000 1.163 11 Y CB -0.919 37.546 38.460 0.008 0.000 0.988 11 Y HN 0.121 nan 8.280 nan 0.000 0.518 12 L N -0.738 120.607 121.223 0.204 0.000 2.017 12 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 12 L C 2.656 179.601 176.870 0.125 0.000 1.073 12 L CA 1.471 56.394 54.840 0.138 0.000 0.745 12 L CB -0.474 41.645 42.059 0.100 0.000 0.894 12 L HN 0.067 nan 8.230 nan 0.000 0.432 13 R N -0.546 120.016 120.500 0.103 0.000 2.115 13 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 13 R C 2.189 178.544 176.300 0.091 0.000 1.100 13 R CA 1.565 57.708 56.100 0.071 0.000 0.980 13 R CB -0.112 30.199 30.300 0.017 0.000 0.875 13 R HN 0.325 nan 8.270 nan 0.000 0.445 14 T N 1.103 115.692 114.554 0.058 0.000 2.777 14 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 14 T C 1.824 176.529 174.700 0.008 0.000 1.040 14 T CA 1.031 63.133 62.100 0.002 0.000 1.141 14 T CB -0.046 68.779 68.868 -0.072 0.000 0.868 14 T HN 0.169 nan 8.240 nan 0.000 0.444 15 I N -0.143 120.452 120.570 0.042 0.000 2.226 15 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 15 I C 2.218 178.376 176.117 0.068 0.000 1.100 15 I CA 1.464 62.791 61.300 0.045 0.000 1.374 15 I CB -0.359 37.683 38.000 0.070 0.000 1.057 15 I HN 0.213 nan 8.210 nan 0.000 0.413 16 Y N 1.976 122.270 120.300 -0.009 0.000 2.097 16 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 16 Y C 2.319 178.203 175.900 -0.027 0.000 1.152 16 Y CA 2.027 60.121 58.100 -0.010 0.000 1.136 16 Y CB -0.202 38.255 38.460 -0.005 0.000 0.975 16 Y HN 0.209 nan 8.280 nan 0.000 0.498 17 D N 0.143 120.624 120.400 0.135 0.000 2.116 17 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 17 D C 2.289 178.551 176.300 -0.062 0.000 0.998 17 D CA 1.821 55.842 54.000 0.034 0.000 0.836 17 D CB -0.618 40.188 40.800 0.010 0.000 0.951 17 D HN 0.387 nan 8.370 nan 0.000 0.449 18 L N 0.793 121.965 121.223 -0.085 0.000 2.079 18 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 18 L C 2.374 179.173 176.870 -0.119 0.000 1.081 18 L CA 1.169 55.933 54.840 -0.127 0.000 0.752 18 L CB -0.349 41.639 42.059 -0.119 0.000 0.896 18 L HN 0.052 nan 8.230 nan 0.000 0.433 19 E N -0.069 120.056 120.200 -0.126 0.000 2.077 19 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 19 E C 2.037 178.540 176.600 -0.161 0.000 0.989 19 E CA 1.092 57.401 56.400 -0.153 0.000 0.800 19 E CB -0.069 29.504 29.700 -0.211 0.000 0.746 19 E HN 0.524 nan 8.360 nan 0.000 0.452 20 E N 0.550 120.638 120.200 -0.186 0.000 2.268 20 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 20 E C 1.439 178.005 176.600 -0.056 0.000 0.995 20 E CA 0.714 57.039 56.400 -0.126 0.000 0.836 20 E CB 0.053 29.699 29.700 -0.090 0.000 0.763 20 E HN 0.314 nan 8.360 nan 0.000 0.491 21 E N -0.720 119.446 120.200 -0.055 0.000 2.474 21 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 21 E C 0.888 177.515 176.600 0.045 0.000 1.041 21 E CA 0.277 56.670 56.400 -0.011 0.000 0.874 21 E CB 0.639 30.288 29.700 -0.085 0.000 0.914 21 E HN 0.306 nan 8.360 nan 0.000 0.498 22 G N 1.208 110.003 108.800 -0.010 0.000 2.147 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 22 G C 0.082 174.965 174.900 -0.028 0.000 1.005 22 G CA 0.188 45.296 45.100 0.014 0.000 0.713 22 G HN 0.157 nan 8.290 nan 0.000 0.515 23 V N 1.057 120.897 119.914 -0.124 0.000 2.398 23 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 23 V C 1.040 177.057 176.094 -0.129 0.000 1.026 23 V CA -0.232 61.958 62.300 -0.183 0.000 0.868 23 V CB 1.657 33.298 31.823 -0.303 0.000 0.982 23 V HN 0.313 nan 8.190 nan 0.000 0.443 24 T N 8.226 122.712 114.554 -0.114 0.000 2.871 24 T HA 0.110 4.460 4.350 -0.000 0.000 0.296 24 T C -2.388 172.276 174.700 -0.060 0.000 0.998 24 T CA -0.114 61.924 62.100 -0.103 0.000 1.162 24 T CB 0.419 69.210 68.868 -0.128 0.000 0.947 24 T HN 0.455 nan 8.240 nan 0.000 0.536 25 P HA 0.330 nan 4.420 nan 0.000 0.275 25 P C -0.753 176.567 177.300 0.033 0.000 1.276 25 P CA -0.087 63.014 63.100 0.001 0.000 0.782 25 P CB 0.304 32.022 31.700 0.030 0.000 0.851 26 L N 3.392 124.610 121.223 -0.008 0.000 2.354 26 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 26 L C 1.792 178.648 176.870 -0.023 0.000 1.005 26 L CA -0.961 53.880 54.840 0.003 0.000 0.819 26 L CB 2.011 44.067 42.059 -0.004 0.000 1.311 26 L HN 0.219 nan 8.230 nan 0.000 0.423 27 R N 1.330 121.825 120.500 -0.008 0.000 2.112 27 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 27 R C 2.019 178.295 176.300 -0.039 0.000 1.137 27 R CA 2.112 58.203 56.100 -0.014 0.000 0.944 27 R CB -0.447 29.859 30.300 0.010 0.000 0.857 27 R HN 0.862 nan 8.270 nan 0.000 0.435 28 A N 0.901 123.703 122.820 -0.030 0.000 1.978 28 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 28 A C 2.034 179.582 177.584 -0.060 0.000 1.170 28 A CA 1.424 53.439 52.037 -0.037 0.000 0.636 28 A CB -0.372 18.613 19.000 -0.025 0.000 0.810 28 A HN 0.271 nan 8.150 nan 0.000 0.448 29 R N -0.752 119.703 120.500 -0.074 0.000 2.148 29 R HA 0.109 4.449 4.340 -0.000 0.000 0.223 29 R C 1.820 178.042 176.300 -0.130 0.000 1.088 29 R CA 1.167 57.207 56.100 -0.100 0.000 0.985 29 R CB -0.323 29.911 30.300 -0.110 0.000 0.880 29 R HN 0.569 nan 8.270 nan 0.000 0.451 30 I N 0.475 120.952 120.570 -0.156 0.000 2.286 30 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 30 I C 2.572 178.542 176.117 -0.245 0.000 1.104 30 I CA 0.992 62.137 61.300 -0.258 0.000 1.397 30 I CB -0.393 37.368 38.000 -0.398 0.000 1.072 30 I HN 0.152 nan 8.210 nan 0.000 0.417 31 A N 0.884 123.605 122.820 -0.164 0.000 1.883 31 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 31 A C 2.224 179.765 177.584 -0.071 0.000 1.186 31 A CA 2.360 54.338 52.037 -0.098 0.000 0.624 31 A CB -0.654 18.317 19.000 -0.047 0.000 0.822 31 A HN 0.475 nan 8.150 nan 0.000 0.444 32 E N -0.083 120.078 120.200 -0.065 0.000 2.072 32 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 32 E C 2.159 178.736 176.600 -0.039 0.000 0.985 32 E CA 1.539 57.913 56.400 -0.042 0.000 0.801 32 E CB -0.229 29.448 29.700 -0.039 0.000 0.750 32 E HN 0.581 nan 8.360 nan 0.000 0.452 33 R N -0.341 120.121 120.500 -0.063 0.000 2.090 33 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 33 R C 1.950 178.231 176.300 -0.033 0.000 1.110 33 R CA 1.217 57.293 56.100 -0.039 0.000 0.973 33 R CB -0.120 30.141 30.300 -0.066 0.000 0.869 33 R HN 0.282 nan 8.270 nan 0.000 0.440 34 L N 0.455 121.635 121.223 -0.071 0.000 2.628 34 L HA 0.100 4.440 4.340 -0.000 0.000 0.229 34 L C -0.094 176.767 176.870 -0.015 0.000 1.137 34 L CA -0.094 54.717 54.840 -0.047 0.000 0.909 34 L CB -0.013 41.981 42.059 -0.107 0.000 1.137 34 L HN 0.195 nan 8.230 nan 0.000 0.470 35 D N 2.005 122.394 120.400 -0.017 0.000 2.735 35 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 35 D C -0.044 176.262 176.300 0.009 0.000 1.175 35 D CA 0.859 54.858 54.000 -0.002 0.000 0.683 35 D CB 0.015 40.819 40.800 0.007 0.000 1.008 35 D HN 0.361 nan 8.370 nan 0.000 0.416 36 Q N -0.238 119.566 119.800 0.006 0.000 2.297 36 Q HA 0.480 4.820 4.340 -0.000 0.000 0.268 36 Q C 0.554 176.568 176.000 0.023 0.000 1.045 36 Q CA -0.624 55.199 55.803 0.033 0.000 0.861 36 Q CB 1.952 30.731 28.738 0.069 0.000 1.344 36 Q HN 0.322 nan 8.270 nan 0.000 0.452 37 S N -0.902 114.817 115.700 0.033 0.000 2.652 37 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 37 S C 1.202 175.819 174.600 0.029 0.000 1.243 37 S CA -0.105 58.109 58.200 0.024 0.000 0.999 37 S CB 1.078 64.290 63.200 0.021 0.000 0.973 37 S HN 0.756 nan 8.310 nan 0.000 0.544 38 G N 1.406 110.218 108.800 0.020 0.000 2.491 38 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 38 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 38 G C -1.048 173.869 174.900 0.029 0.000 1.180 38 G CA 1.062 46.174 45.100 0.020 0.000 0.774 38 G HN 0.670 nan 8.290 nan 0.000 0.562 39 P HA 0.002 nan 4.420 nan 0.000 0.216 39 P C 2.047 179.366 177.300 0.032 0.000 1.153 39 P CA 1.642 64.755 63.100 0.023 0.000 0.848 39 P CB -0.252 31.457 31.700 0.015 0.000 0.787 40 T N 0.159 114.737 114.554 0.040 0.000 2.684 40 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 40 T C 1.828 176.585 174.700 0.096 0.000 1.036 40 T CA 2.102 64.234 62.100 0.054 0.000 1.148 40 T CB -1.226 67.680 68.868 0.063 0.000 0.863 40 T HN 0.024 nan 8.240 nan 0.000 0.436 41 V N 0.819 120.813 119.914 0.133 0.000 2.358 41 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 41 V C 2.389 178.573 176.094 0.150 0.000 1.047 41 V CA 1.964 64.396 62.300 0.220 0.000 1.035 41 V CB -1.348 30.561 31.823 0.143 0.000 0.658 41 V HN 0.388 nan 8.190 nan 0.000 0.452 42 S N 0.097 115.844 115.700 0.079 0.000 2.359 42 S HA -0.276 4.194 4.470 -0.000 0.000 0.224 42 S C 2.022 176.641 174.600 0.032 0.000 1.035 42 S CA 2.033 60.263 58.200 0.049 0.000 1.018 42 S CB -0.557 62.661 63.200 0.029 0.000 0.876 42 S HN 0.728 nan 8.310 nan 0.000 0.448 43 Q N 0.596 120.408 119.800 0.020 0.000 2.014 43 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 43 Q C 2.482 178.464 176.000 -0.030 0.000 0.993 43 Q CA 1.961 57.760 55.803 -0.006 0.000 0.850 43 Q CB -0.676 28.055 28.738 -0.012 0.000 0.916 43 Q HN 0.541 nan 8.270 nan 0.000 0.417 44 T N 0.674 115.196 114.554 -0.053 0.000 2.684 44 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 44 T C 2.046 176.682 174.700 -0.106 0.000 1.036 44 T CA 1.501 63.502 62.100 -0.166 0.000 1.148 44 T CB -0.411 68.209 68.868 -0.414 0.000 0.863 44 T HN 0.052 nan 8.240 nan 0.000 0.436 45 V N 1.511 121.437 119.914 0.020 0.000 2.282 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 45 V C 2.751 178.851 176.094 0.010 0.000 1.057 45 V CA 2.000 64.334 62.300 0.057 0.000 1.032 45 V CB -0.919 30.961 31.823 0.095 0.000 0.645 45 V HN 0.443 nan 8.190 nan 0.000 0.447 46 S N -0.902 114.798 115.700 0.001 0.000 2.359 46 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 46 S C 2.125 176.713 174.600 -0.020 0.000 1.035 46 S CA 1.927 60.122 58.200 -0.008 0.000 1.018 46 S CB -0.389 62.807 63.200 -0.008 0.000 0.876 46 S HN 0.517 nan 8.310 nan 0.000 0.448 47 R N 0.650 121.129 120.500 -0.035 0.000 2.083 47 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 47 R C 2.372 178.646 176.300 -0.043 0.000 1.137 47 R CA 1.600 57.674 56.100 -0.045 0.000 0.951 47 R CB -0.273 29.987 30.300 -0.067 0.000 0.851 47 R HN 0.399 nan 8.270 nan 0.000 0.434 48 M N -0.278 119.292 119.600 -0.049 0.000 2.159 48 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 48 M C 2.214 178.505 176.300 -0.014 0.000 1.063 48 M CA 1.663 56.943 55.300 -0.033 0.000 1.110 48 M CB -0.298 32.286 32.600 -0.025 0.000 1.374 48 M HN 0.268 nan 8.290 nan 0.000 0.411 49 E N 1.245 121.439 120.200 -0.011 0.000 2.051 49 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 49 E C 2.043 178.636 176.600 -0.011 0.000 0.991 49 E CA 1.338 57.732 56.400 -0.009 0.000 0.799 49 E CB 0.070 29.764 29.700 -0.009 0.000 0.748 49 E HN 0.511 nan 8.360 nan 0.000 0.449 50 R N 0.150 120.642 120.500 -0.014 0.000 2.148 50 R HA -0.081 4.259 4.340 -0.000 0.000 0.227 50 R C 0.850 177.142 176.300 -0.013 0.000 1.103 50 R CA 1.343 57.435 56.100 -0.013 0.000 0.983 50 R CB -0.240 30.051 30.300 -0.014 0.000 0.874 50 R HN 0.109 nan 8.270 nan 0.000 0.451 51 D N 0.347 120.738 120.400 -0.015 0.000 2.349 51 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 51 D C 0.892 177.187 176.300 -0.007 0.000 1.029 51 D CA 0.890 54.882 54.000 -0.013 0.000 0.879 51 D CB 0.438 41.227 40.800 -0.018 0.000 0.906 51 D HN 0.499 nan 8.370 nan 0.000 0.528 52 G N 0.683 109.479 108.800 -0.005 0.000 2.160 52 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 52 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 52 G C 0.876 175.779 174.900 0.004 0.000 1.022 52 G CA 0.328 45.427 45.100 -0.001 0.000 0.741 52 G HN 0.420 nan 8.290 nan 0.000 0.508 53 L N -1.500 119.726 121.223 0.005 0.000 2.408 53 L HA 0.403 4.743 4.340 -0.000 0.000 0.215 53 L C 1.077 177.960 176.870 0.021 0.000 1.081 53 L CA 0.716 55.565 54.840 0.015 0.000 0.840 53 L CB -0.082 41.985 42.059 0.013 0.000 1.002 53 L HN 0.413 nan 8.230 nan 0.000 0.468 54 L N -2.817 118.414 121.223 0.013 0.000 2.415 54 L HA 0.662 5.002 4.340 -0.000 0.000 0.256 54 L C -0.607 176.258 176.870 -0.008 0.000 1.010 54 L CA -0.911 53.936 54.840 0.011 0.000 0.826 54 L CB 1.661 43.734 42.059 0.025 0.000 1.405 54 L HN -0.184 nan 8.230 nan 0.000 0.410 55 R N 0.658 121.143 120.500 -0.025 0.000 2.387 55 R HA 0.784 5.124 4.340 -0.000 0.000 0.314 55 R C -1.569 174.678 176.300 -0.089 0.000 0.958 55 R CA -0.535 55.537 56.100 -0.047 0.000 0.846 55 R CB 1.872 32.144 30.300 -0.046 0.000 1.147 55 R HN 0.643 nan 8.270 nan 0.000 0.447 56 V N 5.410 125.276 119.914 -0.080 0.000 2.339 56 V HA 0.399 4.519 4.120 -0.000 0.000 0.261 56 V C 0.732 176.748 176.094 -0.129 0.000 1.058 56 V CA -0.347 61.891 62.300 -0.103 0.000 0.897 56 V CB 0.430 32.220 31.823 -0.054 0.000 1.052 56 V HN 1.010 nan 8.190 nan 0.000 0.480 57 A N 4.349 127.024 122.820 -0.241 0.000 2.364 57 A HA 0.479 4.799 4.320 -0.000 0.000 0.258 57 A C 1.818 179.353 177.584 -0.082 0.000 1.131 57 A CA 0.507 52.415 52.037 -0.214 0.000 0.800 57 A CB -0.268 18.445 19.000 -0.478 0.000 1.086 57 A HN 0.952 nan 8.150 nan 0.000 0.508 58 G N -0.134 108.653 108.800 -0.021 0.000 2.469 58 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 58 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 58 G C 0.729 175.645 174.900 0.028 0.000 1.150 58 G CA 1.476 46.582 45.100 0.011 0.000 0.763 58 G HN 0.918 nan 8.290 nan 0.000 0.561 59 D N -1.254 119.188 120.400 0.071 0.000 2.325 59 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 59 D C 1.327 177.672 176.300 0.075 0.000 1.096 59 D CA -0.347 53.702 54.000 0.081 0.000 0.844 59 D CB -0.088 40.780 40.800 0.113 0.000 0.925 59 D HN 0.403 nan 8.370 nan 0.000 0.513 60 R N -0.936 119.581 120.500 0.028 0.000 3.603 60 R HA -0.172 4.168 4.340 -0.000 0.000 0.479 60 R C 0.492 176.796 176.300 0.007 0.000 0.745 60 R CA 1.190 57.293 56.100 0.005 0.000 1.476 60 R CB -2.248 28.065 30.300 0.022 0.000 2.147 60 R HN 0.678 nan 8.270 nan 0.000 0.447 61 H N 2.321 121.387 119.070 -0.006 0.000 2.836 61 H HA 0.254 4.810 4.556 -0.000 0.000 0.368 61 H C 0.050 175.376 175.328 -0.003 0.000 1.164 61 H CA 0.247 56.289 56.048 -0.010 0.000 1.425 61 H CB 0.527 30.280 29.762 -0.015 0.000 1.414 61 H HN 0.154 nan 8.280 nan 0.000 0.614 62 L N 1.930 123.146 121.223 -0.012 0.000 2.309 62 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 62 L C 0.269 177.122 176.870 -0.028 0.000 1.036 62 L CA -0.514 54.290 54.840 -0.059 0.000 0.806 62 L CB 1.279 43.344 42.059 0.010 0.000 1.220 62 L HN 0.645 nan 8.230 nan 0.000 0.429 63 E N 2.457 122.612 120.200 -0.074 0.000 2.277 63 E HA 0.488 4.837 4.350 -0.000 0.000 0.266 63 E C -1.358 175.248 176.600 0.009 0.000 0.901 63 E CA -1.107 55.282 56.400 -0.018 0.000 0.782 63 E CB 2.800 32.470 29.700 -0.050 0.000 1.228 63 E HN 0.193 nan 8.360 nan 0.000 0.424 64 L N 2.431 123.675 121.223 0.035 0.000 2.276 64 L HA 0.182 4.522 4.340 -0.000 0.000 0.286 64 L C 0.746 177.637 176.870 0.036 0.000 1.061 64 L CA 0.044 54.913 54.840 0.049 0.000 0.807 64 L CB 0.772 42.879 42.059 0.080 0.000 1.177 64 L HN 0.688 nan 8.230 nan 0.000 0.429 65 T N -0.290 114.281 114.554 0.028 0.000 2.652 65 T HA 0.082 4.432 4.350 -0.000 0.000 0.319 65 T C 1.094 175.812 174.700 0.030 0.000 1.029 65 T CA -0.248 61.865 62.100 0.021 0.000 0.990 65 T CB 0.512 69.389 68.868 0.015 0.000 1.098 65 T HN 0.625 nan 8.240 nan 0.000 0.520 66 E N -0.116 120.099 120.200 0.025 0.000 2.106 66 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 66 E C 2.211 178.828 176.600 0.029 0.000 0.984 66 E CA 1.024 57.441 56.400 0.029 0.000 0.806 66 E CB -0.066 29.647 29.700 0.022 0.000 0.750 66 E HN 0.716 nan 8.360 nan 0.000 0.458 67 K N -0.404 120.010 120.400 0.023 0.000 2.025 67 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 67 K C 2.117 178.733 176.600 0.026 0.000 1.049 67 K CA 1.446 57.745 56.287 0.021 0.000 0.933 67 K CB -0.323 32.186 32.500 0.014 0.000 0.714 67 K HN 0.189 nan 8.250 nan 0.000 0.438 68 G N 1.067 109.886 108.800 0.031 0.000 2.422 68 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 68 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 68 G C 1.590 176.523 174.900 0.055 0.000 1.146 68 G CA 0.830 45.954 45.100 0.040 0.000 0.769 68 G HN 0.339 nan 8.290 nan 0.000 0.547 69 R N 0.435 120.974 120.500 0.065 0.000 2.092 69 R HA 0.108 4.447 4.340 -0.000 0.000 0.231 69 R C 2.851 179.190 176.300 0.065 0.000 1.119 69 R CA 1.336 57.492 56.100 0.093 0.000 0.970 69 R CB -0.347 30.013 30.300 0.100 0.000 0.864 69 R HN 0.267 nan 8.270 nan 0.000 0.440 70 A N 1.052 123.897 122.820 0.043 0.000 1.933 70 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 70 A C 2.145 179.733 177.584 0.008 0.000 1.175 70 A CA 1.211 53.263 52.037 0.026 0.000 0.628 70 A CB -0.502 18.511 19.000 0.022 0.000 0.814 70 A HN 0.339 nan 8.150 nan 0.000 0.444 71 L N -0.979 120.252 121.223 0.012 0.000 2.056 71 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 71 L C 3.102 179.961 176.870 -0.018 0.000 1.078 71 L CA 1.068 55.910 54.840 0.004 0.000 0.749 71 L CB -0.625 41.445 42.059 0.018 0.000 0.901 71 L HN 0.432 nan 8.230 nan 0.000 0.433 72 A N 0.358 123.167 122.820 -0.018 0.000 1.898 72 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 72 A C 2.217 179.647 177.584 -0.257 0.000 1.181 72 A CA 1.370 53.356 52.037 -0.085 0.000 0.620 72 A CB -0.636 18.369 19.000 0.007 0.000 0.819 72 A HN 0.331 nan 8.150 nan 0.000 0.442 73 I N -0.155 120.292 120.570 -0.206 0.000 2.208 73 I HA -0.318 3.851 4.170 -0.000 0.000 0.245 73 I C 2.955 178.979 176.117 -0.155 0.000 1.097 73 I CA 1.161 62.320 61.300 -0.234 0.000 1.363 73 I CB -0.288 37.675 38.000 -0.062 0.000 1.051 73 I HN 0.365 nan 8.210 nan 0.000 0.413 74 A N 0.236 123.006 122.820 -0.085 0.000 1.902 74 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 74 A C 2.428 179.975 177.584 -0.060 0.000 1.181 74 A CA 1.640 53.647 52.037 -0.051 0.000 0.623 74 A CB -0.912 18.074 19.000 -0.022 0.000 0.818 74 A HN 0.236 nan 8.150 nan 0.000 0.443 75 V N -0.547 119.320 119.914 -0.078 0.000 2.261 75 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 75 V C 2.580 178.614 176.094 -0.099 0.000 1.047 75 V CA 2.465 64.714 62.300 -0.085 0.000 1.015 75 V CB -0.693 31.090 31.823 -0.066 0.000 0.642 75 V HN 0.663 nan 8.190 nan 0.000 0.446 76 M N 0.003 119.497 119.600 -0.177 0.000 2.149 76 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 76 M C 2.204 178.481 176.300 -0.037 0.000 1.064 76 M CA 1.824 57.027 55.300 -0.161 0.000 1.102 76 M CB -0.664 31.709 32.600 -0.379 0.000 1.369 76 M HN 0.162 nan 8.290 nan 0.000 0.408 77 R N -0.160 120.309 120.500 -0.052 0.000 2.083 77 R HA -0.210 4.129 4.340 -0.000 0.000 0.237 77 R C 2.082 178.395 176.300 0.021 0.000 1.137 77 R CA 2.143 58.241 56.100 -0.004 0.000 0.951 77 R CB -0.177 30.116 30.300 -0.012 0.000 0.851 77 R HN 0.370 nan 8.270 nan 0.000 0.434 78 K N -1.270 119.137 120.400 0.012 0.000 2.057 78 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 78 K C 2.078 178.699 176.600 0.036 0.000 1.049 78 K CA 1.837 58.137 56.287 0.022 0.000 0.931 78 K CB -0.353 32.149 32.500 0.004 0.000 0.714 78 K HN 0.337 nan 8.250 nan 0.000 0.440 79 H N 0.867 119.902 119.070 -0.060 0.000 2.319 79 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 79 H C 1.831 177.148 175.328 -0.019 0.000 1.092 79 H CA 1.884 57.897 56.048 -0.059 0.000 1.302 79 H CB 0.253 29.972 29.762 -0.072 0.000 1.373 79 H HN 0.043 nan 8.280 nan 0.000 0.497 80 R N -0.383 120.184 120.500 0.113 0.000 2.115 80 R HA -0.009 4.330 4.340 -0.000 0.000 0.226 80 R C 2.435 178.747 176.300 0.019 0.000 1.100 80 R CA 1.116 57.266 56.100 0.082 0.000 0.980 80 R CB -0.027 30.353 30.300 0.134 0.000 0.875 80 R HN 0.342 nan 8.270 nan 0.000 0.445 81 L N 0.073 121.305 121.223 0.016 0.000 2.109 81 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 81 L C 2.615 179.479 176.870 -0.009 0.000 1.086 81 L CA 0.938 55.786 54.840 0.013 0.000 0.760 81 L CB -0.449 41.626 42.059 0.026 0.000 0.910 81 L HN 0.201 nan 8.230 nan 0.000 0.437 82 A N -0.016 122.782 122.820 -0.038 0.000 1.902 82 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 82 A C 2.173 179.640 177.584 -0.195 0.000 1.181 82 A CA 1.626 53.615 52.037 -0.080 0.000 0.623 82 A CB -0.411 18.535 19.000 -0.090 0.000 0.818 82 A HN 0.418 nan 8.150 nan 0.000 0.443 83 E N -0.674 119.398 120.200 -0.215 0.000 2.077 83 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 83 E C 2.360 178.908 176.600 -0.087 0.000 0.989 83 E CA 0.885 57.183 56.400 -0.170 0.000 0.800 83 E CB -0.125 29.522 29.700 -0.089 0.000 0.746 83 E HN 0.391 nan 8.360 nan 0.000 0.452 84 R N 0.398 120.871 120.500 -0.045 0.000 2.081 84 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 84 R C 2.538 178.823 176.300 -0.025 0.000 1.131 84 R CA 0.765 56.853 56.100 -0.020 0.000 0.960 84 R CB -0.648 29.653 30.300 0.001 0.000 0.856 84 R HN 0.202 nan 8.270 nan 0.000 0.436 85 L N 1.134 122.340 121.223 -0.028 0.000 2.046 85 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 85 L C 2.120 178.965 176.870 -0.043 0.000 1.077 85 L CA 1.495 56.330 54.840 -0.009 0.000 0.747 85 L CB -0.415 41.667 42.059 0.039 0.000 0.896 85 L HN 0.059 nan 8.230 nan 0.000 0.432 86 L N -0.967 120.181 121.223 -0.125 0.000 2.046 86 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 86 L C 2.532 179.356 176.870 -0.078 0.000 1.077 86 L CA 1.499 56.242 54.840 -0.163 0.000 0.747 86 L CB -0.735 41.139 42.059 -0.308 0.000 0.896 86 L HN 0.426 nan 8.230 nan 0.000 0.432 87 V N -3.747 116.137 119.914 -0.050 0.000 2.331 87 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 87 V C 1.894 177.986 176.094 -0.003 0.000 1.034 87 V CA 1.472 63.769 62.300 -0.005 0.000 1.027 87 V CB -0.638 31.203 31.823 0.030 0.000 0.667 87 V HN 0.241 nan 8.190 nan 0.000 0.457 88 D N 0.812 121.207 120.400 -0.007 0.000 2.103 88 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 88 D C 2.215 178.515 176.300 -0.000 0.000 0.978 88 D CA 1.851 55.848 54.000 -0.004 0.000 0.829 88 D CB -0.156 40.642 40.800 -0.003 0.000 0.981 88 D HN 0.456 nan 8.370 nan 0.000 0.464 89 V N 0.580 120.497 119.914 0.004 0.000 2.436 89 V HA 0.015 4.135 4.120 -0.000 0.000 0.240 89 V C 2.421 178.525 176.094 0.016 0.000 1.040 89 V CA 0.511 62.819 62.300 0.013 0.000 1.052 89 V CB -0.105 31.732 31.823 0.024 0.000 0.707 89 V HN 0.086 nan 8.190 nan 0.000 0.469 90 I N 0.888 121.467 120.570 0.015 0.000 2.439 90 I HA 0.060 4.230 4.170 -0.000 0.000 0.251 90 I C 1.817 177.941 176.117 0.011 0.000 1.139 90 I CA 1.270 62.581 61.300 0.020 0.000 1.438 90 I CB -0.518 37.494 38.000 0.020 0.000 1.085 90 I HN 0.568 nan 8.210 nan 0.000 0.427 91 G N 1.807 110.608 108.800 0.002 0.000 2.160 91 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 91 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 91 G C -0.019 174.886 174.900 0.009 0.000 1.022 91 G CA -0.146 44.958 45.100 0.007 0.000 0.741 91 G HN 0.230 nan 8.290 nan 0.000 0.508 92 L N 1.200 122.420 121.223 -0.005 0.000 2.380 92 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 92 L C -1.516 175.368 176.870 0.023 0.000 1.138 92 L CA -1.843 52.993 54.840 -0.006 0.000 0.832 92 L CB 0.208 42.236 42.059 -0.053 0.000 1.124 92 L HN -0.038 nan 8.230 nan 0.000 0.454 93 P HA -0.145 nan 4.420 nan 0.000 0.263 93 P C -0.133 177.255 177.300 0.147 0.000 1.168 93 P CA 0.398 63.553 63.100 0.091 0.000 0.759 93 P CB 0.197 31.943 31.700 0.077 0.000 0.782 94 W N 4.782 126.070 121.300 -0.020 0.000 2.290 94 W HA -0.264 4.396 4.660 -0.000 0.000 0.318 94 W C 1.902 178.495 176.519 0.124 0.000 1.248 94 W CA 2.300 59.634 57.345 -0.018 0.000 1.263 94 W CB -0.356 29.061 29.460 -0.071 0.000 1.147 94 W HN 0.461 nan 8.180 nan 0.000 0.494 95 E N -0.065 120.261 120.200 0.209 0.000 2.482 95 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 95 E C 1.117 177.734 176.600 0.029 0.000 1.047 95 E CA 1.448 57.896 56.400 0.080 0.000 0.869 95 E CB -0.625 29.150 29.700 0.125 0.000 0.836 95 E HN 0.521 nan 8.360 nan 0.000 0.520 96 E N 0.348 120.568 120.200 0.033 0.000 2.476 96 E HA 0.087 4.437 4.350 -0.000 0.000 0.199 96 E C 1.840 178.415 176.600 -0.042 0.000 1.021 96 E CA -0.028 56.372 56.400 -0.001 0.000 0.907 96 E CB 0.639 30.340 29.700 0.003 0.000 0.974 96 E HN -0.006 nan 8.360 nan 0.000 0.489 97 V N 1.077 120.968 119.914 -0.038 0.000 2.343 97 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 97 V C 2.258 178.276 176.094 -0.128 0.000 1.051 97 V CA 2.240 64.481 62.300 -0.099 0.000 1.036 97 V CB -0.359 31.440 31.823 -0.040 0.000 0.654 97 V HN 0.354 nan 8.190 nan 0.000 0.451 98 H N 0.645 119.633 119.070 -0.135 0.000 2.290 98 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 98 H C 2.132 177.412 175.328 -0.080 0.000 1.087 98 H CA 2.225 58.193 56.048 -0.134 0.000 1.291 98 H CB -0.336 29.296 29.762 -0.217 0.000 1.369 98 H HN 0.365 nan 8.280 nan 0.000 0.492 99 A N 0.217 122.952 122.820 -0.141 0.000 1.902 99 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 99 A C 2.356 179.839 177.584 -0.169 0.000 1.181 99 A CA 1.949 53.899 52.037 -0.144 0.000 0.623 99 A CB -0.667 18.311 19.000 -0.036 0.000 0.818 99 A HN 0.602 nan 8.150 nan 0.000 0.443 100 E N 0.058 120.131 120.200 -0.211 0.000 2.051 100 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 100 E C 1.999 178.338 176.600 -0.435 0.000 0.991 100 E CA 1.563 57.781 56.400 -0.305 0.000 0.799 100 E CB -0.402 29.029 29.700 -0.449 0.000 0.748 100 E HN 0.485 nan 8.360 nan 0.000 0.449 101 A N -0.214 122.307 122.820 -0.498 0.000 2.015 101 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 101 A C 2.449 179.893 177.584 -0.233 0.000 1.163 101 A CA 1.221 52.951 52.037 -0.513 0.000 0.646 101 A CB -1.039 17.477 19.000 -0.808 0.000 0.806 101 A HN 0.535 nan 8.150 nan 0.000 0.448 102 C N -0.626 118.580 119.300 -0.157 0.000 2.432 102 C HA 0.030 4.489 4.460 -0.000 0.000 0.282 102 C C 2.820 177.888 174.990 0.130 0.000 1.388 102 C CA 0.945 59.970 59.018 0.011 0.000 1.777 102 C CB -1.324 26.342 27.740 -0.123 0.000 1.882 102 C HN 0.621 nan 8.230 nan 0.000 0.520 103 R N -1.248 119.338 120.500 0.144 0.000 2.090 103 R HA 0.004 4.344 4.340 -0.000 0.000 0.219 103 R C 1.983 178.489 176.300 0.344 0.000 1.100 103 R CA 1.291 57.563 56.100 0.287 0.000 0.991 103 R CB -0.435 30.028 30.300 0.272 0.000 0.893 103 R HN 0.489 nan 8.270 nan 0.000 0.443 104 W N 2.574 123.859 121.300 -0.024 0.000 2.425 104 W HA -0.097 4.563 4.660 -0.000 0.000 0.277 104 W C 1.939 178.405 176.519 -0.088 0.000 1.231 104 W CA 0.832 58.150 57.345 -0.044 0.000 1.248 104 W CB -0.593 28.829 29.460 -0.063 0.000 1.117 104 W HN 0.303 nan 8.180 nan 0.000 0.568 105 E N -0.638 119.582 120.200 0.033 0.000 2.267 105 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 105 E C 1.277 177.719 176.600 -0.263 0.000 0.998 105 E CA 1.537 57.848 56.400 -0.148 0.000 0.830 105 E CB -0.831 28.721 29.700 -0.247 0.000 0.751 105 E HN 0.366 nan 8.360 nan 0.000 0.491 106 H N 0.468 119.592 119.070 0.091 0.000 2.548 106 H HA 0.083 4.639 4.556 -0.000 0.000 0.265 106 H C 1.893 177.237 175.328 0.027 0.000 0.969 106 H CA 1.229 57.308 56.048 0.051 0.000 1.155 106 H CB 1.005 30.795 29.762 0.046 0.000 1.394 106 H HN 0.320 nan 8.280 nan 0.000 0.570 107 V N -3.139 116.827 119.914 0.087 0.000 3.502 107 V HA 0.261 4.381 4.120 -0.000 0.000 0.288 107 V C 0.726 176.812 176.094 -0.014 0.000 1.461 107 V CA -0.205 62.108 62.300 0.021 0.000 1.029 107 V CB 0.084 31.890 31.823 -0.030 0.000 0.843 107 V HN -0.053 nan 8.190 nan 0.000 0.438 108 M N 3.256 122.859 119.600 0.004 0.000 2.200 108 M HA 0.421 4.901 4.480 -0.000 0.000 0.355 108 M C 0.718 177.019 176.300 0.002 0.000 1.283 108 M CA 0.338 55.639 55.300 0.001 0.000 1.124 108 M CB 1.291 33.916 32.600 0.041 0.000 1.625 108 M HN 0.517 nan 8.290 nan 0.000 0.463 109 S N 1.726 117.422 115.700 -0.006 0.000 2.645 109 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 109 S C 0.668 175.271 174.600 0.004 0.000 1.258 109 S CA -0.796 57.402 58.200 -0.002 0.000 0.990 109 S CB 1.024 64.220 63.200 -0.008 0.000 0.967 109 S HN 0.761 nan 8.310 nan 0.000 0.556 110 E N 0.401 120.604 120.200 0.004 0.000 2.150 110 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 110 E C 1.033 177.637 176.600 0.006 0.000 0.985 110 E CA 1.002 57.405 56.400 0.006 0.000 0.814 110 E CB -0.150 29.553 29.700 0.005 0.000 0.752 110 E HN 0.622 nan 8.360 nan 0.000 0.466 111 D N 0.539 120.941 120.400 0.003 0.000 2.123 111 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 111 D C 2.072 178.375 176.300 0.005 0.000 0.992 111 D CA 0.852 54.854 54.000 0.003 0.000 0.833 111 D CB -0.112 40.687 40.800 -0.001 0.000 0.954 111 D HN 0.034 nan 8.370 nan 0.000 0.455 112 V N 1.486 121.403 119.914 0.005 0.000 2.427 112 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 112 V C 2.281 178.387 176.094 0.020 0.000 1.051 112 V CA 1.516 63.822 62.300 0.010 0.000 1.048 112 V CB -0.382 31.446 31.823 0.008 0.000 0.666 112 V HN 0.201 nan 8.190 nan 0.000 0.456 113 E N 0.096 120.308 120.200 0.019 0.000 2.023 113 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 113 E C 2.422 179.034 176.600 0.019 0.000 1.003 113 E CA 1.520 57.933 56.400 0.022 0.000 0.809 113 E CB -0.293 29.418 29.700 0.018 0.000 0.755 113 E HN 0.524 nan 8.360 nan 0.000 0.449 114 R N 0.496 121.005 120.500 0.015 0.000 2.103 114 R HA -0.127 4.212 4.340 -0.000 0.000 0.242 114 R C 2.431 178.739 176.300 0.014 0.000 1.142 114 R CA 1.189 57.297 56.100 0.013 0.000 0.960 114 R CB -0.175 30.131 30.300 0.010 0.000 0.858 114 R HN 0.053 nan 8.270 nan 0.000 0.439 115 R N 0.707 121.215 120.500 0.014 0.000 2.081 115 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 115 R C 2.315 178.627 176.300 0.019 0.000 1.131 115 R CA 1.207 57.316 56.100 0.015 0.000 0.960 115 R CB -0.686 29.622 30.300 0.014 0.000 0.856 115 R HN 0.312 nan 8.270 nan 0.000 0.436 116 L N 0.234 121.472 121.223 0.024 0.000 2.093 116 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 116 L C 2.481 179.365 176.870 0.023 0.000 1.085 116 L CA 0.716 55.573 54.840 0.028 0.000 0.755 116 L CB -0.551 41.530 42.059 0.037 0.000 0.904 116 L HN -0.082 nan 8.230 nan 0.000 0.435 117 V N 0.286 120.212 119.914 0.020 0.000 2.282 117 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 117 V C 2.517 178.620 176.094 0.016 0.000 1.057 117 V CA 1.952 64.263 62.300 0.018 0.000 1.032 117 V CB -0.526 31.307 31.823 0.017 0.000 0.645 117 V HN 0.465 nan 8.190 nan 0.000 0.447 118 K N -0.476 119.933 120.400 0.014 0.000 2.031 118 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 118 K C 2.037 178.645 176.600 0.013 0.000 1.049 118 K CA 1.331 57.626 56.287 0.012 0.000 0.939 118 K CB -0.425 32.082 32.500 0.011 0.000 0.717 118 K HN 0.326 nan 8.250 nan 0.000 0.438 119 V N 1.874 121.797 119.914 0.015 0.000 2.515 119 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 119 V C 1.981 178.083 176.094 0.015 0.000 1.058 119 V CA 1.453 63.763 62.300 0.015 0.000 1.064 119 V CB -0.363 31.471 31.823 0.019 0.000 0.675 119 V HN 0.264 nan 8.190 nan 0.000 0.461 120 L N -0.707 120.525 121.223 0.016 0.000 2.529 120 L HA 0.229 4.569 4.340 -0.000 0.000 0.223 120 L C 0.441 177.317 176.870 0.011 0.000 1.113 120 L CA 0.371 55.219 54.840 0.014 0.000 0.861 120 L CB -0.433 41.636 42.059 0.016 0.000 1.012 120 L HN 0.460 nan 8.230 nan 0.000 0.461 121 N N 0.848 119.555 118.700 0.011 0.000 2.929 121 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 121 N C -0.798 174.718 175.510 0.011 0.000 1.095 121 N CA 0.131 53.187 53.050 0.010 0.000 0.670 121 N CB -1.365 37.126 38.487 0.007 0.000 0.968 121 N HN 0.363 nan 8.380 nan 0.000 0.564 122 N N -1.948 116.760 118.700 0.013 0.000 2.650 122 N HA -0.141 4.599 4.740 -0.000 0.000 0.272 122 N C -2.625 172.895 175.510 0.017 0.000 1.058 122 N CA 0.831 53.890 53.050 0.015 0.000 0.765 122 N CB -0.200 38.295 38.487 0.014 0.000 0.902 122 N HN 0.445 nan 8.380 nan 0.000 0.551 123 P HA 0.065 nan 4.420 nan 0.000 0.271 123 P C 0.646 177.961 177.300 0.026 0.000 1.216 123 P CA -0.085 63.027 63.100 0.021 0.000 0.776 123 P CB 1.109 32.822 31.700 0.022 0.000 0.881 124 T N -1.880 112.692 114.554 0.029 0.000 2.990 124 T HA 0.123 4.473 4.350 -0.000 0.000 0.249 124 T C 0.800 175.527 174.700 0.045 0.000 1.039 124 T CA 0.424 62.545 62.100 0.034 0.000 1.036 124 T CB -0.345 68.541 68.868 0.030 0.000 0.994 124 T HN 0.600 nan 8.240 nan 0.000 0.489 125 T N 0.472 115.054 114.554 0.047 0.000 2.901 125 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 125 T C -0.052 174.690 174.700 0.070 0.000 1.084 125 T CA -0.428 61.711 62.100 0.065 0.000 1.008 125 T CB 1.909 70.817 68.868 0.066 0.000 1.170 125 T HN 0.333 nan 8.240 nan 0.000 0.509 126 S N 0.399 116.161 115.700 0.103 0.000 2.634 126 S HA 0.402 4.872 4.470 -0.000 0.000 0.261 126 S C -1.909 172.745 174.600 0.091 0.000 1.271 126 S CA -1.161 57.108 58.200 0.115 0.000 0.985 126 S CB 0.026 63.344 63.200 0.197 0.000 0.968 126 S HN 0.556 nan 8.310 nan 0.000 0.568 127 P HA 0.096 nan 4.420 nan 0.000 0.230 127 P C 0.123 177.327 177.300 -0.161 0.000 1.158 127 P CA 0.891 63.955 63.100 -0.059 0.000 0.769 127 P CB -0.191 31.422 31.700 -0.145 0.000 0.807 128 F N -1.561 118.485 119.950 0.160 0.000 2.641 128 F HA 0.393 4.920 4.527 -0.000 0.000 0.302 128 F C 1.783 177.659 175.800 0.127 0.000 1.098 128 F CA 0.303 58.389 58.000 0.143 0.000 1.318 128 F CB -0.369 38.616 39.000 -0.024 0.000 1.035 128 F HN -0.029 nan 8.300 nan 0.000 0.551 129 G N 0.543 109.463 108.800 0.200 0.000 2.184 129 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 129 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 129 G C 0.021 175.000 174.900 0.131 0.000 0.975 129 G CA -0.037 45.148 45.100 0.141 0.000 0.642 129 G HN 0.437 nan 8.290 nan 0.000 0.536 130 N N 2.255 121.050 118.700 0.159 0.000 2.529 130 N HA 0.518 5.258 4.740 -0.000 0.000 0.278 130 N C -2.265 173.315 175.510 0.117 0.000 1.146 130 N CA -1.033 52.097 53.050 0.133 0.000 0.980 130 N CB 1.313 39.889 38.487 0.148 0.000 1.124 130 N HN 0.164 nan 8.380 nan 0.000 0.458 131 P HA 0.126 nan 4.420 nan 0.000 0.275 131 P C -0.572 176.785 177.300 0.095 0.000 1.228 131 P CA -0.005 63.148 63.100 0.088 0.000 0.786 131 P CB 0.749 32.496 31.700 0.079 0.000 0.927 132 I N 4.855 125.471 120.570 0.077 0.000 2.337 132 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 132 I C -1.460 174.692 176.117 0.059 0.000 1.046 132 I CA -1.937 59.403 61.300 0.067 0.000 1.324 132 I CB 0.735 38.767 38.000 0.054 0.000 1.409 132 I HN 0.227 nan 8.210 nan 0.000 0.494 133 P HA 0.220 nan 4.420 nan 0.000 0.281 133 P C 0.617 177.934 177.300 0.028 0.000 1.281 133 P CA -0.187 62.947 63.100 0.057 0.000 0.811 133 P CB 0.987 32.734 31.700 0.079 0.000 1.154 134 G N -0.139 108.680 108.800 0.031 0.000 2.212 134 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 134 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 134 G C 0.827 175.738 174.900 0.018 0.000 1.002 134 G CA 0.572 45.684 45.100 0.019 0.000 0.729 134 G HN 0.475 nan 8.290 nan 0.000 0.517 135 L N 0.018 121.255 121.223 0.023 0.000 2.201 135 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 135 L C 2.685 179.566 176.870 0.019 0.000 1.105 135 L CA 2.067 56.920 54.840 0.021 0.000 0.775 135 L CB -0.295 41.778 42.059 0.024 0.000 0.913 135 L HN 0.588 nan 8.230 nan 0.000 0.440 136 D N -0.741 119.672 120.400 0.020 0.000 2.194 136 D HA -0.196 4.443 4.640 -0.000 0.000 0.204 136 D C 1.789 178.098 176.300 0.016 0.000 0.964 136 D CA 0.745 54.756 54.000 0.018 0.000 0.846 136 D CB -0.118 40.694 40.800 0.019 0.000 0.962 136 D HN 0.316 nan 8.370 nan 0.000 0.490 137 E N 0.638 120.848 120.200 0.017 0.000 2.216 137 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 137 E C 2.151 178.758 176.600 0.012 0.000 0.988 137 E CA 0.246 56.655 56.400 0.014 0.000 0.834 137 E CB -0.423 29.286 29.700 0.015 0.000 0.772 137 E HN 0.358 nan 8.360 nan 0.000 0.479 138 L N 0.893 122.123 121.223 0.012 0.000 2.017 138 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 138 L C 1.684 178.561 176.870 0.010 0.000 1.073 138 L CA 2.709 57.556 54.840 0.010 0.000 0.745 138 L CB -0.360 41.706 42.059 0.011 0.000 0.894 138 L HN 0.386 nan 8.230 nan 0.000 0.432 139 G N -2.250 106.557 108.800 0.011 0.000 2.738 139 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.195 139 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.195 139 G C 0.271 175.178 174.900 0.011 0.000 1.001 139 G CA 0.070 45.176 45.100 0.011 0.000 0.759 139 G HN 0.643 nan 8.290 nan 0.000 0.494 152 V N 1.512 121.424 119.914 -0.002 0.000 2.876 152 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 152 V C -0.043 176.041 176.094 -0.017 0.000 1.085 152 V CA -0.968 61.325 62.300 -0.011 0.000 0.945 152 V CB 1.933 33.748 31.823 -0.014 0.000 1.017 152 V HN 0.808 nan 8.190 nan 0.000 0.428 153 R N 1.786 122.268 120.500 -0.030 0.000 2.491 153 R HA 0.411 4.751 4.340 -0.000 0.000 0.283 153 R C 0.959 177.218 176.300 -0.068 0.000 1.072 153 R CA -0.312 55.759 56.100 -0.049 0.000 1.048 153 R CB 0.809 31.069 30.300 -0.067 0.000 0.983 153 R HN 0.933 nan 8.270 nan 0.000 0.450 154 L N 2.538 123.721 121.223 -0.067 0.000 2.129 154 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 154 L C 2.239 179.051 176.870 -0.097 0.000 1.087 154 L CA 2.074 56.875 54.840 -0.064 0.000 0.757 154 L CB -0.549 41.481 42.059 -0.049 0.000 0.896 154 L HN 0.842 nan 8.230 nan 0.000 0.434 155 T N -4.001 110.440 114.554 -0.189 0.000 3.051 155 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 155 T C 1.353 175.981 174.700 -0.121 0.000 1.127 155 T CA 0.949 62.916 62.100 -0.221 0.000 1.107 155 T CB -0.198 68.316 68.868 -0.591 0.000 0.898 155 T HN 0.414 nan 8.240 nan 0.000 0.517 156 E N 0.310 120.452 120.200 -0.097 0.000 2.474 156 E HA 0.293 4.643 4.350 -0.000 0.000 0.194 156 E C 0.091 176.672 176.600 -0.032 0.000 1.041 156 E CA -0.264 56.104 56.400 -0.054 0.000 0.874 156 E CB 0.031 29.703 29.700 -0.047 0.000 0.914 156 E HN 0.518 nan 8.360 nan 0.000 0.498 157 L N 3.409 124.614 121.223 -0.031 0.000 2.453 157 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 157 L C -1.795 175.069 176.870 -0.010 0.000 1.182 157 L CA -1.688 53.141 54.840 -0.017 0.000 0.858 157 L CB -0.055 41.995 42.059 -0.014 0.000 1.120 157 L HN -0.041 nan 8.230 nan 0.000 0.474 158 P HA 0.197 nan 4.420 nan 0.000 0.277 158 P C -0.768 176.531 177.300 -0.002 0.000 1.240 158 P CA -0.580 62.517 63.100 -0.005 0.000 0.798 158 P CB 0.957 32.654 31.700 -0.004 0.000 0.979 159 A N 1.214 124.033 122.820 -0.001 0.000 2.445 159 A HA 0.579 4.899 4.320 -0.000 0.000 0.242 159 A C 0.780 178.363 177.584 -0.001 0.000 1.075 159 A CA 0.912 52.949 52.037 -0.000 0.000 0.777 159 A CB -0.769 18.230 19.000 -0.001 0.000 1.013 159 A HN 0.916 nan 8.150 nan 0.000 0.493 160 G N -0.191 108.609 108.800 0.000 0.000 2.350 160 G HA2 0.404 4.364 3.960 -0.000 0.000 0.276 160 G HA3 0.404 4.364 3.960 -0.000 0.000 0.276 160 G C -0.349 174.551 174.900 0.001 0.000 1.313 160 G CA -0.156 44.944 45.100 0.000 0.000 0.903 160 G HN 1.137 nan 8.290 nan 0.000 0.490 161 S N 1.745 117.446 115.700 0.001 0.000 2.584 161 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 161 S C -2.155 172.446 174.600 0.002 0.000 1.346 161 S CA -0.373 57.828 58.200 0.002 0.000 1.018 161 S CB 0.753 63.953 63.200 0.001 0.000 0.899 161 S HN 0.605 nan 8.310 nan 0.000 0.542 162 P HA 0.193 nan 4.420 nan 0.000 0.265 162 P C -0.687 176.615 177.300 0.003 0.000 1.193 162 P CA -0.266 62.837 63.100 0.004 0.000 0.765 162 P CB 0.158 31.861 31.700 0.005 0.000 0.823 163 V N -0.720 119.196 119.914 0.003 0.000 3.001 163 V HA 0.888 5.008 4.120 -0.000 0.000 0.314 163 V C -0.453 175.643 176.094 0.003 0.000 1.099 163 V CA -1.602 60.700 62.300 0.002 0.000 0.989 163 V CB 1.781 33.605 31.823 0.001 0.000 1.040 163 V HN 0.595 nan 8.190 nan 0.000 0.434 164 A N 2.787 125.609 122.820 0.003 0.000 2.328 164 A HA 0.845 5.165 4.320 -0.000 0.000 0.284 164 A C 0.005 177.591 177.584 0.003 0.000 1.160 164 A CA 0.150 52.189 52.037 0.003 0.000 0.818 164 A CB 0.513 19.515 19.000 0.003 0.000 1.087 164 A HN 2.262 nan 8.150 nan 0.000 0.504 165 V N 0.183 120.100 119.914 0.004 0.000 3.167 165 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 165 V C -0.689 175.409 176.094 0.006 0.000 1.207 165 V CA -0.821 61.482 62.300 0.005 0.000 1.059 165 V CB 1.634 33.461 31.823 0.005 0.000 1.079 165 V HN 0.617 nan 8.190 nan 0.000 0.446 166 V N 1.470 121.388 119.914 0.007 0.000 2.409 166 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 166 V C 0.052 176.155 176.094 0.015 0.000 1.020 166 V CA -0.611 61.694 62.300 0.009 0.000 0.848 166 V CB 1.568 33.395 31.823 0.007 0.000 0.990 166 V HN 0.778 nan 8.190 nan 0.000 0.430 167 V N 7.298 127.223 119.914 0.019 0.000 2.450 167 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 167 V C 1.251 177.369 176.094 0.041 0.000 1.019 167 V CA 0.176 62.496 62.300 0.033 0.000 1.062 167 V CB 0.497 32.345 31.823 0.042 0.000 0.979 167 V HN 0.809 nan 8.190 nan 0.000 0.477 168 R N 2.795 123.323 120.500 0.046 0.000 2.140 168 R HA 0.290 4.630 4.340 -0.000 0.000 0.200 168 R C 0.342 176.689 176.300 0.078 0.000 1.069 168 R CA 0.592 56.723 56.100 0.052 0.000 1.088 168 R CB 0.257 30.581 30.300 0.039 0.000 1.012 168 R HN 0.707 nan 8.270 nan 0.000 0.500 169 Q N 0.388 120.237 119.800 0.081 0.000 2.389 169 Q HA 0.533 4.873 4.340 -0.000 0.000 0.277 169 Q C -1.182 174.883 176.000 0.107 0.000 1.082 169 Q CA -0.546 55.320 55.803 0.105 0.000 0.810 169 Q CB 3.022 31.809 28.738 0.081 0.000 1.374 169 Q HN -0.021 nan 8.270 nan 0.000 0.422 170 L N 1.977 123.284 121.223 0.140 0.000 2.366 170 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 170 L C 0.444 177.313 176.870 -0.002 0.000 1.010 170 L CA -0.671 54.218 54.840 0.083 0.000 0.879 170 L CB 1.339 43.490 42.059 0.153 0.000 1.228 170 L HN 0.733 nan 8.230 nan 0.000 0.439 171 T N -2.523 112.017 114.554 -0.023 0.000 2.667 171 T HA 0.086 4.436 4.350 -0.000 0.000 0.305 171 T C 1.170 175.775 174.700 -0.159 0.000 1.022 171 T CA -0.474 61.601 62.100 -0.043 0.000 0.995 171 T CB 1.003 69.869 68.868 -0.004 0.000 1.026 171 T HN 0.461 nan 8.240 nan 0.000 0.527 172 E N -0.049 120.066 120.200 -0.142 0.000 2.118 172 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 172 E C 1.890 178.293 176.600 -0.329 0.000 0.992 172 E CA 1.687 57.912 56.400 -0.292 0.000 0.804 172 E CB -0.856 28.762 29.700 -0.137 0.000 0.741 172 E HN 0.895 nan 8.360 nan 0.000 0.458 173 H N 0.767 119.695 119.070 -0.236 0.000 2.352 173 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 173 H C 2.028 177.219 175.328 -0.228 0.000 1.097 173 H CA 1.637 57.566 56.048 -0.197 0.000 1.311 173 H CB -0.280 29.405 29.762 -0.128 0.000 1.377 173 H HN 0.029 nan 8.280 nan 0.000 0.504 174 V N 0.350 120.080 119.914 -0.306 0.000 2.667 174 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 174 V C 1.743 177.587 176.094 -0.416 0.000 1.065 174 V CA 1.915 64.009 62.300 -0.343 0.000 1.083 174 V CB -0.323 31.383 31.823 -0.196 0.000 0.692 174 V HN 0.570 nan 8.190 nan 0.000 0.468 175 Q N -0.113 119.332 119.800 -0.592 0.000 2.364 175 Q HA -0.061 4.279 4.340 -0.000 0.000 0.207 175 Q C 2.117 177.776 176.000 -0.567 0.000 0.970 175 Q CA 1.205 56.545 55.803 -0.772 0.000 0.888 175 Q CB -0.408 27.584 28.738 -1.244 0.000 0.951 175 Q HN 0.724 nan 8.270 nan 0.000 0.469 176 G N 0.777 109.293 108.800 -0.473 0.000 2.484 176 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 176 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 176 G C 0.328 175.125 174.900 -0.171 0.000 1.130 176 G CA 0.179 45.147 45.100 -0.220 0.000 0.784 176 G HN 0.165 nan 8.290 nan 0.000 0.543 177 D N 1.029 121.295 120.400 -0.223 0.000 2.479 177 D HA 0.159 4.799 4.640 -0.000 0.000 0.218 177 D C 1.734 177.966 176.300 -0.113 0.000 1.131 177 D CA -0.624 53.286 54.000 -0.150 0.000 0.916 177 D CB 0.192 40.893 40.800 -0.165 0.000 1.022 177 D HN -0.029 nan 8.370 nan 0.000 0.515 178 I N 2.208 122.734 120.570 -0.072 0.000 2.208 178 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 178 I C 1.457 177.564 176.117 -0.017 0.000 1.097 178 I CA 0.965 62.240 61.300 -0.042 0.000 1.363 178 I CB -0.537 37.453 38.000 -0.017 0.000 1.051 178 I HN 0.339 nan 8.210 nan 0.000 0.413 179 D N 0.895 121.286 120.400 -0.015 0.000 2.117 179 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 179 D C 2.185 178.489 176.300 0.006 0.000 0.987 179 D CA 0.954 54.955 54.000 0.002 0.000 0.829 179 D CB -0.310 40.490 40.800 -0.001 0.000 0.961 179 D HN 0.199 nan 8.370 nan 0.000 0.460 180 L N 0.848 122.062 121.223 -0.016 0.000 2.017 180 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 180 L C 2.014 178.895 176.870 0.017 0.000 1.073 180 L CA 1.319 56.152 54.840 -0.010 0.000 0.745 180 L CB -0.500 41.533 42.059 -0.043 0.000 0.894 180 L HN -0.040 nan 8.230 nan 0.000 0.432 181 I N -0.452 120.115 120.570 -0.004 0.000 2.286 181 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 181 I C 2.283 178.502 176.117 0.171 0.000 1.115 181 I CA 1.633 62.964 61.300 0.052 0.000 1.392 181 I CB -1.737 36.215 38.000 -0.080 0.000 1.065 181 I HN 0.330 nan 8.210 nan 0.000 0.418 182 T N 0.551 115.172 114.554 0.112 0.000 2.777 182 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 182 T C 2.089 176.851 174.700 0.103 0.000 1.040 182 T CA 0.981 63.157 62.100 0.126 0.000 1.141 182 T CB -0.156 68.758 68.868 0.077 0.000 0.868 182 T HN 0.294 nan 8.240 nan 0.000 0.444 183 R N 0.537 121.079 120.500 0.072 0.000 2.073 183 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 183 R C 2.519 178.847 176.300 0.046 0.000 1.134 183 R CA 1.081 57.210 56.100 0.049 0.000 0.952 183 R CB -0.696 29.627 30.300 0.037 0.000 0.850 183 R HN 0.377 nan 8.270 nan 0.000 0.433 184 L N 0.852 122.128 121.223 0.088 0.000 2.012 184 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 184 L C 2.762 179.681 176.870 0.081 0.000 1.073 184 L CA 1.544 56.445 54.840 0.103 0.000 0.748 184 L CB -0.535 41.632 42.059 0.181 0.000 0.891 184 L HN 0.209 nan 8.230 nan 0.000 0.431 185 K N 0.187 120.700 120.400 0.188 0.000 2.026 185 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 185 K C 1.606 178.149 176.600 -0.096 0.000 1.048 185 K CA 1.996 58.300 56.287 0.029 0.000 0.929 185 K CB -0.063 32.580 32.500 0.238 0.000 0.713 185 K HN 0.218 nan 8.250 nan 0.000 0.439 186 D N 0.125 120.495 120.400 -0.050 0.000 2.263 186 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 186 D C 1.309 177.408 176.300 -0.336 0.000 0.971 186 D CA 1.122 55.054 54.000 -0.113 0.000 0.867 186 D CB 0.065 40.851 40.800 -0.024 0.000 0.929 186 D HN 0.380 nan 8.370 nan 0.000 0.492 187 A N -0.632 121.991 122.820 -0.328 0.000 2.275 187 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 187 A C 1.727 179.043 177.584 -0.446 0.000 1.201 187 A CA 0.798 52.519 52.037 -0.526 0.000 0.843 187 A CB -0.056 18.849 19.000 -0.158 0.000 0.873 187 A HN 0.194 nan 8.150 nan 0.000 0.492 188 G N -1.301 107.305 108.800 -0.324 0.000 2.143 188 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 188 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 188 G C 0.207 175.025 174.900 -0.137 0.000 0.981 188 G CA 0.195 45.163 45.100 -0.219 0.000 0.665 188 G HN 0.811 nan 8.290 nan 0.000 0.528 189 V N 1.844 121.703 119.914 -0.092 0.000 2.223 189 V HA 0.473 4.593 4.120 -0.000 0.000 0.249 189 V C 0.936 177.041 176.094 0.018 0.000 1.233 189 V CA 0.188 62.477 62.300 -0.018 0.000 1.131 189 V CB 0.244 32.081 31.823 0.023 0.000 1.298 189 V HN 0.937 nan 8.190 nan 0.000 0.498 190 V N 2.554 122.440 119.914 -0.046 0.000 3.126 190 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 190 V C -2.794 173.304 176.094 0.006 0.000 1.138 190 V CA -3.241 59.029 62.300 -0.050 0.000 1.034 190 V CB 1.959 33.570 31.823 -0.354 0.000 1.075 190 V HN 0.390 nan 8.190 nan 0.000 0.442 191 P HA 0.210 nan 4.420 nan 0.000 0.264 191 P C 0.069 177.368 177.300 -0.001 0.000 1.183 191 P CA 0.737 63.868 63.100 0.053 0.000 0.763 191 P CB 0.000 31.749 31.700 0.081 0.000 0.807 192 N N -1.669 117.035 118.700 0.006 0.000 2.936 192 N HA -0.192 4.548 4.740 -0.000 0.000 0.236 192 N C 0.103 175.604 175.510 -0.016 0.000 0.930 192 N CA 1.435 54.481 53.050 -0.006 0.000 0.966 192 N CB -1.770 36.708 38.487 -0.017 0.000 1.090 192 N HN 0.588 nan 8.380 nan 0.000 0.592 193 A N 0.744 123.552 122.820 -0.020 0.000 2.407 193 A HA 0.660 4.980 4.320 -0.000 0.000 0.248 193 A C 1.005 178.583 177.584 -0.009 0.000 1.082 193 A CA 0.554 52.576 52.037 -0.025 0.000 0.785 193 A CB 0.327 19.305 19.000 -0.036 0.000 1.020 193 A HN 0.518 nan 8.150 nan 0.000 0.489 194 R N 1.205 121.699 120.500 -0.009 0.000 2.229 194 R HA 0.600 4.940 4.340 -0.000 0.000 0.328 194 R C -0.134 176.167 176.300 0.002 0.000 1.009 194 R CA 0.115 56.214 56.100 -0.002 0.000 0.864 194 R CB -0.105 30.194 30.300 -0.002 0.000 1.085 194 R HN 2.100 nan 8.270 nan 0.000 0.453 195 V N -1.615 118.302 119.914 0.005 0.000 3.158 195 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 195 V C -0.150 175.949 176.094 0.009 0.000 1.181 195 V CA -0.743 61.562 62.300 0.009 0.000 1.054 195 V CB 2.358 34.187 31.823 0.011 0.000 1.085 195 V HN 0.693 nan 8.190 nan 0.000 0.446 196 T N 1.889 116.449 114.554 0.011 0.000 2.807 196 T HA 0.740 5.090 4.350 -0.000 0.000 0.279 196 T C -0.397 174.310 174.700 0.010 0.000 0.993 196 T CA -0.295 61.811 62.100 0.010 0.000 0.970 196 T CB 1.300 70.174 68.868 0.010 0.000 0.950 196 T HN 1.420 nan 8.240 nan 0.000 0.441 197 V N 0.865 120.784 119.914 0.008 0.000 2.769 197 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 197 V C -0.899 175.199 176.094 0.006 0.000 1.061 197 V CA -1.155 61.150 62.300 0.008 0.000 0.931 197 V CB 1.886 33.712 31.823 0.005 0.000 1.010 197 V HN 1.028 nan 8.190 nan 0.000 0.433 198 E N 1.140 121.345 120.200 0.007 0.000 2.352 198 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 198 E C -0.771 175.834 176.600 0.009 0.000 0.930 198 E CA -0.771 55.633 56.400 0.007 0.000 0.765 198 E CB 1.940 31.644 29.700 0.007 0.000 1.219 198 E HN 0.877 nan 8.360 nan 0.000 0.434 199 T N 0.527 115.086 114.554 0.008 0.000 2.919 199 T HA 0.426 4.776 4.350 -0.000 0.000 0.302 199 T C 0.400 175.108 174.700 0.012 0.000 1.031 199 T CA -0.085 62.022 62.100 0.012 0.000 1.127 199 T CB 0.884 69.758 68.868 0.010 0.000 0.952 199 T HN 0.637 nan 8.240 nan 0.000 0.540 200 T N -0.161 114.403 114.554 0.017 0.000 2.907 200 T HA 0.678 5.028 4.350 -0.000 0.000 0.290 200 T C -3.015 171.694 174.700 0.015 0.000 1.066 200 T CA -2.107 60.002 62.100 0.015 0.000 1.012 200 T CB 0.726 69.604 68.868 0.017 0.000 1.184 200 T HN 0.392 nan 8.240 nan 0.000 0.522 201 P HA 0.318 nan 4.420 nan 0.000 0.269 201 P C 1.034 178.340 177.300 0.009 0.000 1.211 201 P CA 1.153 64.257 63.100 0.007 0.000 0.781 201 P CB -0.159 31.544 31.700 0.005 0.000 0.877 202 G N 1.037 109.836 108.800 -0.002 0.000 2.198 202 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.260 202 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.260 202 G C 0.852 175.747 174.900 -0.009 0.000 1.025 202 G CA 0.559 45.655 45.100 -0.008 0.000 0.769 202 G HN 1.097 nan 8.290 nan 0.000 0.507 203 G N -2.016 106.778 108.800 -0.010 0.000 2.153 203 G HA2 0.175 4.135 3.960 -0.000 0.000 0.252 203 G HA3 0.175 4.135 3.960 -0.000 0.000 0.252 203 G C 1.259 176.253 174.900 0.157 0.000 0.994 203 G CA 1.027 46.138 45.100 0.018 0.000 0.698 203 G HN 2.102 nan 8.290 nan 0.000 0.521 204 G N -1.667 107.188 108.800 0.091 0.000 2.528 204 G HA2 0.690 4.650 3.960 -0.000 0.000 0.289 204 G HA3 0.690 4.650 3.960 -0.000 0.000 0.289 204 G C -0.594 174.338 174.900 0.054 0.000 1.192 204 G CA -0.056 45.093 45.100 0.082 0.000 0.921 204 G HN 1.016 nan 8.290 nan 0.000 0.512 205 V N 0.062 119.997 119.914 0.035 0.000 2.569 205 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 205 V C -0.148 175.956 176.094 0.017 0.000 1.044 205 V CA -0.671 61.640 62.300 0.019 0.000 0.874 205 V CB 1.850 33.676 31.823 0.005 0.000 1.002 205 V HN 0.793 nan 8.190 nan 0.000 0.424 206 T N 6.098 120.662 114.554 0.016 0.000 2.829 206 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 206 T C -0.202 174.507 174.700 0.016 0.000 0.990 206 T CA -0.304 61.806 62.100 0.017 0.000 1.028 206 T CB 0.896 69.774 68.868 0.017 0.000 0.951 206 T HN 0.316 nan 8.240 nan 0.000 0.460 207 I N 3.882 124.463 120.570 0.018 0.000 2.304 207 I HA 0.315 4.484 4.170 -0.000 0.000 0.291 207 I C -0.012 176.119 176.117 0.023 0.000 1.018 207 I CA -0.663 60.648 61.300 0.019 0.000 1.260 207 I CB 0.888 38.901 38.000 0.021 0.000 1.390 207 I HN 0.292 nan 8.210 nan 0.000 0.475 208 V N 7.809 127.736 119.914 0.021 0.000 2.398 208 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 208 V C 0.163 176.274 176.094 0.028 0.000 1.026 208 V CA -0.476 61.838 62.300 0.024 0.000 0.868 208 V CB 1.900 33.734 31.823 0.018 0.000 0.982 208 V HN 0.530 nan 8.190 nan 0.000 0.443 209 I N 4.287 124.882 120.570 0.041 0.000 2.802 209 I HA 0.700 4.870 4.170 -0.000 0.000 0.298 209 I C -2.966 173.189 176.117 0.063 0.000 1.176 209 I CA -2.555 58.778 61.300 0.055 0.000 1.025 209 I CB 2.379 40.425 38.000 0.076 0.000 1.243 209 I HN 0.362 nan 8.210 nan 0.000 0.424 210 P HA 0.311 nan 4.420 nan 0.000 0.286 210 P C 0.655 177.956 177.300 0.001 0.000 1.269 210 P CA 0.493 63.608 63.100 0.025 0.000 0.787 210 P CB 1.433 33.142 31.700 0.014 0.000 0.920 211 G N 1.503 110.263 108.800 -0.067 0.000 2.179 211 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.260 211 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.260 211 G C 0.088 174.722 174.900 -0.443 0.000 0.977 211 G CA -0.097 44.874 45.100 -0.215 0.000 0.641 211 G HN 0.781 nan 8.290 nan 0.000 0.533 212 H N -0.127 118.941 119.070 -0.003 0.000 2.894 212 H HA 0.321 4.877 4.556 -0.000 0.000 0.367 212 H C -0.417 174.913 175.328 0.003 0.000 1.144 212 H CA -0.837 55.211 56.048 -0.000 0.000 1.180 212 H CB 1.426 31.188 29.762 -0.001 0.000 1.758 212 H HN 0.232 nan 8.280 nan 0.000 0.541 213 E N 2.109 122.387 120.200 0.129 0.000 2.465 213 E HA -0.038 4.312 4.350 -0.000 0.000 0.260 213 E C -0.103 176.541 176.600 0.074 0.000 0.980 213 E CA 0.033 56.478 56.400 0.075 0.000 0.927 213 E CB 0.602 30.338 29.700 0.061 0.000 0.934 213 E HN 0.397 nan 8.360 nan 0.000 0.459 214 N N 1.185 119.916 118.700 0.051 0.000 2.415 214 N HA 0.064 4.804 4.740 -0.000 0.000 0.248 214 N C -0.571 174.960 175.510 0.036 0.000 1.271 214 N CA -0.042 53.034 53.050 0.043 0.000 0.913 214 N CB 0.790 39.296 38.487 0.032 0.000 1.129 214 N HN 0.093 nan 8.380 nan 0.000 0.444 215 V N 1.179 121.111 119.914 0.031 0.000 2.378 215 V HA 0.245 4.364 4.120 -0.000 0.000 0.288 215 V C 0.066 176.173 176.094 0.023 0.000 1.016 215 V CA -0.685 61.631 62.300 0.027 0.000 0.840 215 V CB 1.411 33.250 31.823 0.027 0.000 0.994 215 V HN 0.560 nan 8.190 nan 0.000 0.431 216 T N 7.059 121.626 114.554 0.021 0.000 2.728 216 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 216 T C -0.086 174.626 174.700 0.020 0.000 0.940 216 T CA -0.114 61.998 62.100 0.021 0.000 1.013 216 T CB 0.240 69.120 68.868 0.020 0.000 0.912 216 T HN 0.349 nan 8.240 nan 0.000 0.484 217 L N 6.700 127.935 121.223 0.019 0.000 2.276 217 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 217 L C -1.927 174.962 176.870 0.032 0.000 1.061 217 L CA -2.346 52.504 54.840 0.017 0.000 0.807 217 L CB 0.687 42.751 42.059 0.008 0.000 1.177 217 L HN 0.324 nan 8.230 nan 0.000 0.429 218 P HA -0.016 nan 4.420 nan 0.000 0.271 218 P C 0.310 177.671 177.300 0.101 0.000 1.233 218 P CA -0.138 63.004 63.100 0.069 0.000 0.789 218 P CB 0.598 32.334 31.700 0.060 0.000 0.951 219 H N 1.460 120.558 119.070 0.046 0.000 2.353 219 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 219 H C 1.788 177.208 175.328 0.153 0.000 1.103 219 H CA 2.563 58.654 56.048 0.072 0.000 1.293 219 H CB -0.054 29.752 29.762 0.073 0.000 1.372 219 H HN 0.598 nan 8.280 nan 0.000 0.501 220 E N -0.637 119.656 120.200 0.154 0.000 2.204 220 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 220 E C 1.652 178.325 176.600 0.122 0.000 0.989 220 E CA 1.270 57.748 56.400 0.131 0.000 0.824 220 E CB -0.078 29.714 29.700 0.154 0.000 0.756 220 E HN 0.427 nan 8.360 nan 0.000 0.477 221 M N 0.621 120.257 119.600 0.060 0.000 2.388 221 M HA 0.172 4.652 4.480 -0.000 0.000 0.265 221 M C 2.345 178.647 176.300 0.003 0.000 1.088 221 M CA 1.116 56.425 55.300 0.016 0.000 1.134 221 M CB -0.431 32.151 32.600 -0.031 0.000 1.384 221 M HN 0.315 nan 8.290 nan 0.000 0.447 222 A N -0.669 122.131 122.820 -0.032 0.000 2.015 222 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 222 A C 1.927 179.444 177.584 -0.112 0.000 1.163 222 A CA 1.158 53.150 52.037 -0.076 0.000 0.646 222 A CB -1.005 17.937 19.000 -0.097 0.000 0.806 222 A HN 0.448 nan 8.150 nan 0.000 0.448 223 H N -0.589 118.371 119.070 -0.183 0.000 2.456 223 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 223 H C 1.965 177.248 175.328 -0.075 0.000 1.079 223 H CA 1.375 57.330 56.048 -0.155 0.000 1.322 223 H CB 0.084 29.743 29.762 -0.172 0.000 1.388 223 H HN 0.505 nan 8.280 nan 0.000 0.538 224 A N 0.688 123.554 122.820 0.077 0.000 2.379 224 A HA 0.293 4.613 4.320 -0.000 0.000 0.236 224 A C 0.346 177.939 177.584 0.015 0.000 1.272 224 A CA -0.056 52.007 52.037 0.044 0.000 0.886 224 A CB 0.355 19.384 19.000 0.048 0.000 0.962 224 A HN 0.014 nan 8.150 nan 0.000 0.504 225 V N 0.787 120.706 119.914 0.008 0.000 2.444 225 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 225 V C -0.452 175.647 176.094 0.009 0.000 1.022 225 V CA -0.684 61.624 62.300 0.015 0.000 0.850 225 V CB 1.585 33.417 31.823 0.014 0.000 0.992 225 V HN 0.374 nan 8.190 nan 0.000 0.426 226 K N 3.593 124.006 120.400 0.023 0.000 2.221 226 K HA 0.835 5.155 4.320 -0.000 0.000 0.258 226 K C -0.680 175.933 176.600 0.022 0.000 0.944 226 K CA -0.629 55.667 56.287 0.016 0.000 0.823 226 K CB 2.432 34.944 32.500 0.020 0.000 1.113 226 K HN 0.614 nan 8.250 nan 0.000 0.431 227 V N -1.432 118.489 119.914 0.012 0.000 3.158 227 V HA 0.549 4.668 4.120 -0.000 0.000 0.311 227 V C -0.996 175.104 176.094 0.009 0.000 1.181 227 V CA -0.933 61.376 62.300 0.013 0.000 1.054 227 V CB 1.967 33.795 31.823 0.009 0.000 1.085 227 V HN 0.843 nan 8.190 nan 0.000 0.446 228 E N 1.091 121.297 120.200 0.010 0.000 2.191 228 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 228 E C -0.884 175.719 176.600 0.005 0.000 0.881 228 E CA -0.869 55.535 56.400 0.007 0.000 0.757 228 E CB 1.480 31.186 29.700 0.009 0.000 1.147 228 E HN 0.635 nan 8.360 nan 0.000 0.414 229 K N 2.469 122.871 120.400 0.003 0.000 2.451 229 K HA 0.121 4.441 4.320 -0.000 0.000 0.280 229 K C -0.126 176.476 176.600 0.002 0.000 1.020 229 K CA -0.004 56.284 56.287 0.002 0.000 1.008 229 K CB 1.085 33.586 32.500 0.000 0.000 0.917 229 K HN 0.320 nan 8.250 nan 0.000 0.478 230 V N 0.000 119.915 119.914 0.002 0.000 2.409 230 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.002 0.000 1.235 230 V CB 0.000 31.824 31.823 0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556