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 2it0_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELVDTTEMYL RTIYDLEEEG VTPLRARIAE RLDQSGPTVS QTVSRMERDG DATA SEQUENCE LLRVAGDRHL ELTEKGRALA IAVMRKHRLA ERLLVDVIGL PWEEVHAEAC DATA SEQUENCE RWEHVMSEDV ERRLVKVLNN PTTSPFGNPI PGLVELG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.604 176.600 0.006 0.000 1.382 3 E CA 0.000 56.406 56.400 0.009 0.000 0.976 3 E CB 0.000 29.709 29.700 0.016 0.000 0.812 4 L N 1.234 122.448 121.223 -0.015 0.000 2.456 4 L HA 0.031 4.367 4.340 -0.006 0.000 0.224 4 L C 1.269 178.040 176.870 -0.165 0.000 1.148 4 L CA 1.067 55.875 54.840 -0.052 0.000 0.825 4 L CB -0.203 41.831 42.059 -0.041 0.000 0.937 4 L HN 0.206 nan 8.230 nan 0.000 0.450 5 V N -2.289 117.560 119.914 -0.109 0.000 0.524 5 V HA -0.426 3.690 4.120 -0.006 0.000 0.092 5 V C 0.467 176.447 176.094 -0.191 0.000 2.204 5 V CA 2.245 64.473 62.300 -0.120 0.000 3.556 5 V CB -0.764 31.024 31.823 -0.059 0.000 0.846 5 V HN 0.634 nan 8.190 nan 0.000 0.884 6 D N -0.776 119.385 120.400 -0.397 0.000 2.473 6 D HA 0.431 5.067 4.640 -0.006 0.000 0.253 6 D C 0.858 177.018 176.300 -0.233 0.000 1.233 6 D CA 0.531 54.365 54.000 -0.276 0.000 0.908 6 D CB 2.006 42.681 40.800 -0.208 0.000 1.170 6 D HN 0.313 nan 8.370 nan 0.000 0.558 7 T N 1.975 116.449 114.554 -0.134 0.000 2.622 7 T HA -0.147 4.199 4.350 -0.006 0.000 0.266 7 T C 1.745 176.394 174.700 -0.085 0.000 1.047 7 T CA 1.903 63.946 62.100 -0.096 0.000 1.159 7 T CB -0.083 68.691 68.868 -0.155 0.000 0.863 7 T HN 0.449 nan 8.240 nan 0.000 0.422 8 T N 2.124 116.605 114.554 -0.122 0.000 2.607 8 T HA -0.139 4.207 4.350 -0.006 0.000 0.267 8 T C 1.944 176.673 174.700 0.047 0.000 1.049 8 T CA 1.469 63.520 62.100 -0.081 0.000 1.162 8 T CB -0.435 68.393 68.868 -0.066 0.000 0.863 8 T HN 0.521 nan 8.240 nan 0.000 0.424 9 E N 0.318 120.551 120.200 0.055 0.000 2.118 9 E HA -0.124 4.223 4.350 -0.006 0.000 0.195 9 E C 2.260 178.982 176.600 0.203 0.000 0.992 9 E CA 0.925 57.408 56.400 0.138 0.000 0.804 9 E CB -0.144 29.693 29.700 0.228 0.000 0.741 9 E HN 0.315 nan 8.360 nan 0.000 0.458 10 M N -0.472 119.237 119.600 0.182 0.000 2.175 10 M HA -0.127 4.350 4.480 -0.006 0.000 0.264 10 M C 1.885 178.322 176.300 0.229 0.000 1.063 10 M CA 1.401 56.829 55.300 0.214 0.000 1.119 10 M CB -0.735 31.948 32.600 0.138 0.000 1.377 10 M HN 0.148 nan 8.290 nan 0.000 0.415 11 Y N 0.560 120.875 120.300 0.024 0.000 2.224 11 Y HA -0.141 4.407 4.550 -0.003 0.000 0.289 11 Y C 2.323 178.246 175.900 0.039 0.000 1.146 11 Y CA 1.131 59.245 58.100 0.024 0.000 1.182 11 Y CB -0.979 37.489 38.460 0.014 0.000 0.983 11 Y HN 0.134 nan 8.280 nan 0.000 0.524 12 L N -0.726 120.621 121.223 0.206 0.000 1.976 12 L HA -0.238 4.098 4.340 -0.006 0.000 0.209 12 L C 2.698 179.643 176.870 0.124 0.000 1.071 12 L CA 1.593 56.517 54.840 0.139 0.000 0.746 12 L CB -0.573 41.547 42.059 0.101 0.000 0.890 12 L HN 0.032 nan 8.230 nan 0.000 0.432 13 R N -0.467 120.093 120.500 0.101 0.000 2.105 13 R HA -0.167 4.170 4.340 -0.006 0.000 0.239 13 R C 2.241 178.594 176.300 0.089 0.000 1.135 13 R CA 2.017 58.162 56.100 0.076 0.000 0.967 13 R CB -0.308 30.000 30.300 0.014 0.000 0.861 13 R HN 0.338 nan 8.270 nan 0.000 0.442 14 T N 1.138 115.722 114.554 0.050 0.000 2.708 14 T HA -0.099 4.247 4.350 -0.006 0.000 0.266 14 T C 1.815 176.518 174.700 0.006 0.000 1.037 14 T CA 1.411 63.509 62.100 -0.004 0.000 1.146 14 T CB -0.098 68.722 68.868 -0.080 0.000 0.865 14 T HN 0.211 nan 8.240 nan 0.000 0.435 15 I N -0.328 120.262 120.570 0.033 0.000 2.286 15 I HA -0.182 3.985 4.170 -0.006 0.000 0.248 15 I C 2.172 178.318 176.117 0.049 0.000 1.115 15 I CA 1.420 62.738 61.300 0.029 0.000 1.392 15 I CB -0.350 37.686 38.000 0.060 0.000 1.065 15 I HN 0.250 nan 8.210 nan 0.000 0.418 16 Y N 1.950 122.241 120.300 -0.015 0.000 2.114 16 Y HA -0.315 4.232 4.550 -0.006 0.000 0.284 16 Y C 2.331 178.216 175.900 -0.024 0.000 1.143 16 Y CA 1.862 59.954 58.100 -0.013 0.000 1.135 16 Y CB -0.128 38.330 38.460 -0.004 0.000 0.980 16 Y HN 0.201 nan 8.280 nan 0.000 0.499 17 D N 0.242 120.698 120.400 0.093 0.000 2.149 17 D HA -0.242 4.395 4.640 -0.006 0.000 0.194 17 D C 2.223 178.481 176.300 -0.070 0.000 1.001 17 D CA 1.788 55.791 54.000 0.005 0.000 0.849 17 D CB -0.551 40.248 40.800 -0.002 0.000 0.939 17 D HN 0.405 nan 8.370 nan 0.000 0.449 18 L N 0.729 121.907 121.223 -0.075 0.000 2.083 18 L HA -0.139 4.197 4.340 -0.006 0.000 0.209 18 L C 2.376 179.169 176.870 -0.128 0.000 1.083 18 L CA 1.054 55.837 54.840 -0.094 0.000 0.752 18 L CB -0.395 41.611 42.059 -0.087 0.000 0.899 18 L HN 0.032 nan 8.230 nan 0.000 0.433 19 E N 0.043 120.135 120.200 -0.180 0.000 2.047 19 E HA -0.260 4.086 4.350 -0.006 0.000 0.191 19 E C 2.041 178.509 176.600 -0.220 0.000 0.987 19 E CA 1.110 57.376 56.400 -0.223 0.000 0.799 19 E CB -0.043 29.456 29.700 -0.335 0.000 0.752 19 E HN 0.469 nan 8.360 nan 0.000 0.449 20 E N 1.206 121.251 120.200 -0.259 0.000 2.058 20 E HA -0.240 4.106 4.350 -0.006 0.000 0.194 20 E C 1.633 178.173 176.600 -0.100 0.000 0.997 20 E CA 1.322 57.618 56.400 -0.173 0.000 0.801 20 E CB 0.080 29.712 29.700 -0.114 0.000 0.746 20 E HN 0.253 nan 8.360 nan 0.000 0.450 21 E N -1.186 118.961 120.200 -0.089 0.000 2.427 21 E HA -0.001 4.345 4.350 -0.006 0.000 0.196 21 E C 1.109 177.669 176.600 -0.067 0.000 1.028 21 E CA 0.376 56.736 56.400 -0.066 0.000 0.864 21 E CB 0.172 29.834 29.700 -0.063 0.000 0.813 21 E HN 0.517 nan 8.360 nan 0.000 0.514 22 G N 1.683 110.432 108.800 -0.084 0.000 2.148 22 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.254 22 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.254 22 G C 0.329 175.183 174.900 -0.076 0.000 0.981 22 G CA 0.382 45.436 45.100 -0.077 0.000 0.670 22 G HN 0.345 nan 8.290 nan 0.000 0.528 23 V N 0.664 120.529 119.914 -0.081 0.000 2.732 23 V HA 0.696 4.812 4.120 -0.006 0.000 0.297 23 V C 0.911 176.938 176.094 -0.111 0.000 1.060 23 V CA 0.562 62.812 62.300 -0.082 0.000 1.038 23 V CB 1.036 32.816 31.823 -0.072 0.000 1.003 23 V HN 0.478 nan 8.190 nan 0.000 0.481 24 T N 8.586 123.068 114.554 -0.121 0.000 2.871 24 T HA 0.185 4.532 4.350 -0.006 0.000 0.296 24 T C -2.408 172.178 174.700 -0.190 0.000 0.998 24 T CA -0.001 61.982 62.100 -0.196 0.000 1.162 24 T CB 0.410 69.176 68.868 -0.171 0.000 0.947 24 T HN 0.798 nan 8.240 nan 0.000 0.536 25 P HA 0.298 nan 4.420 nan 0.000 0.252 25 P C -0.595 176.638 177.300 -0.113 0.000 1.727 25 P CA -0.059 62.949 63.100 -0.154 0.000 1.134 25 P CB -0.095 31.523 31.700 -0.136 0.000 1.876 26 L N 1.920 123.096 121.223 -0.079 0.000 2.334 26 L HA 0.444 4.780 4.340 -0.006 0.000 0.270 26 L C 1.941 178.792 176.870 -0.032 0.000 1.018 26 L CA -1.052 53.770 54.840 -0.031 0.000 0.811 26 L CB 1.532 43.583 42.059 -0.014 0.000 1.271 26 L HN 0.092 nan 8.230 nan 0.000 0.443 27 R N 0.991 121.485 120.500 -0.009 0.000 2.091 27 R HA -0.164 4.172 4.340 -0.006 0.000 0.238 27 R C 2.086 178.365 176.300 -0.034 0.000 1.136 27 R CA 1.643 57.734 56.100 -0.015 0.000 0.959 27 R CB -0.372 29.939 30.300 0.019 0.000 0.856 27 R HN 0.851 nan 8.270 nan 0.000 0.437 28 A N 0.914 123.721 122.820 -0.021 0.000 1.978 28 A HA -0.218 4.098 4.320 -0.006 0.000 0.220 28 A C 2.066 179.623 177.584 -0.044 0.000 1.170 28 A CA 1.486 53.508 52.037 -0.025 0.000 0.636 28 A CB -0.356 18.635 19.000 -0.015 0.000 0.810 28 A HN 0.080 nan 8.150 nan 0.000 0.448 29 R N -0.070 120.397 120.500 -0.054 0.000 2.096 29 R HA 0.027 4.363 4.340 -0.006 0.000 0.235 29 R C 1.779 178.021 176.300 -0.097 0.000 1.127 29 R CA 1.504 57.562 56.100 -0.070 0.000 0.968 29 R CB -0.652 29.604 30.300 -0.073 0.000 0.861 29 R HN 0.638 nan 8.270 nan 0.000 0.440 30 I N -0.335 120.157 120.570 -0.131 0.000 2.439 30 I HA -0.155 4.011 4.170 -0.006 0.000 0.251 30 I C 2.106 178.113 176.117 -0.183 0.000 1.139 30 I CA 1.002 62.171 61.300 -0.218 0.000 1.438 30 I CB -0.299 37.471 38.000 -0.383 0.000 1.085 30 I HN 0.165 nan 8.210 nan 0.000 0.427 31 A N 0.659 123.412 122.820 -0.113 0.000 1.933 31 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 31 A C 2.186 179.738 177.584 -0.054 0.000 1.175 31 A CA 1.617 53.614 52.037 -0.066 0.000 0.628 31 A CB -0.462 18.518 19.000 -0.032 0.000 0.814 31 A HN 0.403 nan 8.150 nan 0.000 0.444 32 E N -0.490 119.677 120.200 -0.055 0.000 2.028 32 E HA -0.165 4.182 4.350 -0.006 0.000 0.191 32 E C 2.420 178.992 176.600 -0.046 0.000 0.988 32 E CA 1.251 57.625 56.400 -0.043 0.000 0.799 32 E CB -0.150 29.525 29.700 -0.042 0.000 0.755 32 E HN 0.521 nan 8.360 nan 0.000 0.447 33 R N 0.296 120.759 120.500 -0.062 0.000 2.073 33 R HA -0.024 4.312 4.340 -0.006 0.000 0.229 33 R C 2.253 178.526 176.300 -0.045 0.000 1.120 33 R CA 0.880 56.947 56.100 -0.056 0.000 0.967 33 R CB -0.226 30.032 30.300 -0.069 0.000 0.862 33 R HN 0.212 nan 8.270 nan 0.000 0.436 34 L N 0.787 121.970 121.223 -0.067 0.000 2.591 34 L HA 0.060 4.396 4.340 -0.006 0.000 0.228 34 L C 0.040 176.901 176.870 -0.014 0.000 1.133 34 L CA -0.002 54.814 54.840 -0.040 0.000 0.880 34 L CB -0.334 41.680 42.059 -0.075 0.000 1.033 34 L HN 0.193 nan 8.230 nan 0.000 0.450 35 D N 1.310 121.698 120.400 -0.021 0.000 2.723 35 D HA -0.199 4.438 4.640 -0.006 0.000 0.236 35 D C 0.170 176.473 176.300 0.005 0.000 1.138 35 D CA 0.828 54.824 54.000 -0.006 0.000 0.676 35 D CB -0.521 40.280 40.800 0.001 0.000 1.069 35 D HN 0.466 nan 8.370 nan 0.000 0.430 36 Q N -0.662 119.141 119.800 0.005 0.000 2.418 36 Q HA 0.633 4.970 4.340 -0.006 0.000 0.276 36 Q C 0.380 176.392 176.000 0.019 0.000 1.081 36 Q CA -0.691 55.128 55.803 0.026 0.000 0.864 36 Q CB 1.468 30.242 28.738 0.061 0.000 1.384 36 Q HN 0.298 nan 8.270 nan 0.000 0.467 37 S N -1.071 114.646 115.700 0.028 0.000 2.632 37 S HA 0.332 4.798 4.470 -0.006 0.000 0.271 37 S C 1.056 175.672 174.600 0.027 0.000 1.260 37 S CA -0.205 58.008 58.200 0.021 0.000 1.010 37 S CB 1.118 64.330 63.200 0.020 0.000 0.965 37 S HN 0.804 nan 8.310 nan 0.000 0.534 38 G N 1.631 110.442 108.800 0.019 0.000 2.491 38 G HA2 -0.119 3.838 3.960 -0.006 0.000 0.218 38 G HA3 -0.119 3.838 3.960 -0.006 0.000 0.218 38 G C -1.016 173.904 174.900 0.033 0.000 1.180 38 G CA 0.938 46.051 45.100 0.022 0.000 0.774 38 G HN 0.667 nan 8.290 nan 0.000 0.562 39 P HA -0.070 nan 4.420 nan 0.000 0.216 39 P C 2.083 179.406 177.300 0.039 0.000 1.153 39 P CA 1.861 64.978 63.100 0.028 0.000 0.858 39 P CB -0.299 31.413 31.700 0.020 0.000 0.789 40 T N -0.368 114.213 114.554 0.045 0.000 2.684 40 T HA -0.154 4.192 4.350 -0.006 0.000 0.267 40 T C 1.791 176.555 174.700 0.106 0.000 1.036 40 T CA 1.745 63.881 62.100 0.061 0.000 1.148 40 T CB -1.082 67.825 68.868 0.065 0.000 0.863 40 T HN 0.012 nan 8.240 nan 0.000 0.436 41 V N 0.713 120.709 119.914 0.136 0.000 2.453 41 V HA -0.104 4.012 4.120 -0.006 0.000 0.247 41 V C 2.309 178.515 176.094 0.186 0.000 1.048 41 V CA 2.190 64.633 62.300 0.237 0.000 1.049 41 V CB -0.776 31.131 31.823 0.141 0.000 0.672 41 V HN 0.406 nan 8.190 nan 0.000 0.457 42 S N 0.022 115.783 115.700 0.101 0.000 2.353 42 S HA -0.239 4.227 4.470 -0.006 0.000 0.222 42 S C 1.963 176.597 174.600 0.057 0.000 1.035 42 S CA 1.912 60.155 58.200 0.072 0.000 1.025 42 S CB -0.476 62.752 63.200 0.046 0.000 0.902 42 S HN 0.691 nan 8.310 nan 0.000 0.440 43 Q N 0.864 120.689 119.800 0.041 0.000 1.985 43 Q HA -0.120 4.216 4.340 -0.006 0.000 0.207 43 Q C 2.516 178.510 176.000 -0.011 0.000 0.996 43 Q CA 1.866 57.676 55.803 0.012 0.000 0.851 43 Q CB -1.410 27.330 28.738 0.003 0.000 0.921 43 Q HN 0.521 nan 8.270 nan 0.000 0.418 44 T N 1.133 115.667 114.554 -0.034 0.000 2.737 44 T HA -0.117 4.229 4.350 -0.006 0.000 0.269 44 T C 2.048 176.682 174.700 -0.110 0.000 1.040 44 T CA 1.353 63.359 62.100 -0.158 0.000 1.142 44 T CB -0.309 68.317 68.868 -0.404 0.000 0.861 44 T HN 0.035 nan 8.240 nan 0.000 0.456 45 V N 1.950 121.887 119.914 0.039 0.000 2.307 45 V HA -0.168 3.948 4.120 -0.006 0.000 0.245 45 V C 2.812 178.928 176.094 0.035 0.000 1.045 45 V CA 2.067 64.420 62.300 0.089 0.000 1.024 45 V CB -0.799 31.112 31.823 0.146 0.000 0.651 45 V HN 0.687 nan 8.190 nan 0.000 0.449 46 S N -0.139 115.576 115.700 0.025 0.000 2.419 46 S HA -0.211 4.255 4.470 -0.006 0.000 0.233 46 S C 2.063 176.661 174.600 -0.003 0.000 1.016 46 S CA 1.192 59.401 58.200 0.014 0.000 0.974 46 S CB -0.500 62.708 63.200 0.013 0.000 0.786 46 S HN 0.537 nan 8.310 nan 0.000 0.492 47 R N 0.264 120.750 120.500 -0.023 0.000 2.096 47 R HA 0.104 4.440 4.340 -0.006 0.000 0.235 47 R C 2.380 178.660 176.300 -0.033 0.000 1.127 47 R CA 1.797 57.876 56.100 -0.037 0.000 0.968 47 R CB -0.370 29.891 30.300 -0.065 0.000 0.861 47 R HN 0.521 nan 8.270 nan 0.000 0.440 48 M N -0.472 119.108 119.600 -0.033 0.000 2.254 48 M HA -0.107 4.369 4.480 -0.006 0.000 0.265 48 M C 2.079 178.382 176.300 0.005 0.000 1.066 48 M CA 1.301 56.591 55.300 -0.016 0.000 1.123 48 M CB -0.117 32.481 32.600 -0.003 0.000 1.388 48 M HN 0.119 nan 8.290 nan 0.000 0.425 49 E N 1.056 121.263 120.200 0.012 0.000 2.058 49 E HA -0.258 4.088 4.350 -0.006 0.000 0.194 49 E C 2.145 178.751 176.600 0.009 0.000 0.997 49 E CA 1.402 57.812 56.400 0.017 0.000 0.801 49 E CB -0.047 29.666 29.700 0.020 0.000 0.746 49 E HN 0.340 nan 8.360 nan 0.000 0.450 50 R N 0.321 120.822 120.500 0.002 0.000 2.103 50 R HA -0.170 4.166 4.340 -0.006 0.000 0.242 50 R C 0.691 176.989 176.300 -0.002 0.000 1.142 50 R CA 1.976 58.075 56.100 -0.001 0.000 0.960 50 R CB -0.128 30.168 30.300 -0.007 0.000 0.858 50 R HN 0.179 nan 8.270 nan 0.000 0.439 51 D N -0.834 119.563 120.400 -0.004 0.000 2.325 51 D HA 0.121 4.757 4.640 -0.006 0.000 0.225 51 D C 0.580 176.881 176.300 0.003 0.000 1.096 51 D CA 0.892 54.889 54.000 -0.004 0.000 0.844 51 D CB 0.508 41.301 40.800 -0.010 0.000 0.925 51 D HN 0.526 nan 8.370 nan 0.000 0.513 52 G N 1.142 109.947 108.800 0.007 0.000 2.246 52 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.273 52 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.273 52 G C 0.870 175.780 174.900 0.018 0.000 1.055 52 G CA 0.266 45.373 45.100 0.013 0.000 0.851 52 G HN 0.420 nan 8.290 nan 0.000 0.500 53 L N -1.708 119.528 121.223 0.021 0.000 2.357 53 L HA 0.423 4.759 4.340 -0.006 0.000 0.211 53 L C 1.231 178.126 176.870 0.041 0.000 1.075 53 L CA 0.989 55.847 54.840 0.030 0.000 0.830 53 L CB -0.096 41.980 42.059 0.028 0.000 0.996 53 L HN 0.492 nan 8.230 nan 0.000 0.467 54 L N -2.616 118.632 121.223 0.041 0.000 2.630 54 L HA 0.631 4.967 4.340 -0.006 0.000 0.258 54 L C -1.037 175.859 176.870 0.042 0.000 1.072 54 L CA -0.921 53.948 54.840 0.049 0.000 0.885 54 L CB 1.624 43.722 42.059 0.064 0.000 1.502 54 L HN -0.052 nan 8.230 nan 0.000 0.406 55 R N -0.221 120.306 120.500 0.045 0.000 2.668 55 R HA 0.805 5.141 4.340 -0.006 0.000 0.272 55 R C -1.715 174.613 176.300 0.047 0.000 1.019 55 R CA -0.871 55.253 56.100 0.040 0.000 0.894 55 R CB 1.807 32.127 30.300 0.032 0.000 1.228 55 R HN 0.448 nan 8.270 nan 0.000 0.460 56 V N 2.046 121.986 119.914 0.043 0.000 2.461 56 V HA 0.446 4.562 4.120 -0.006 0.000 0.275 56 V C 1.074 177.190 176.094 0.037 0.000 1.047 56 V CA -0.257 62.072 62.300 0.048 0.000 0.955 56 V CB 0.719 32.568 31.823 0.042 0.000 0.988 56 V HN 0.982 nan 8.190 nan 0.000 0.471 57 A N 4.429 127.275 122.820 0.043 0.000 2.495 57 A HA 0.644 4.960 4.320 -0.006 0.000 0.260 57 A C 1.745 179.321 177.584 -0.013 0.000 1.608 57 A CA 0.487 52.531 52.037 0.012 0.000 0.834 57 A CB -0.664 18.339 19.000 0.004 0.000 1.526 57 A HN 0.928 nan 8.150 nan 0.000 0.578 58 G N -0.541 108.233 108.800 -0.044 0.000 2.395 58 G HA2 -0.098 3.859 3.960 -0.006 0.000 0.214 58 G HA3 -0.098 3.859 3.960 -0.006 0.000 0.214 58 G C 0.612 175.468 174.900 -0.073 0.000 1.177 58 G CA 1.206 46.275 45.100 -0.051 0.000 0.794 58 G HN 0.761 nan 8.290 nan 0.000 0.532 59 D N -0.128 120.180 120.400 -0.153 0.000 2.371 59 D HA 0.007 4.644 4.640 -0.006 0.000 0.234 59 D C 1.118 177.376 176.300 -0.071 0.000 1.049 59 D CA -0.198 53.685 54.000 -0.195 0.000 0.907 59 D CB -0.314 40.203 40.800 -0.471 0.000 0.891 59 D HN 0.398 nan 8.370 nan 0.000 0.531 60 R N -1.080 119.415 120.500 -0.007 0.000 3.936 60 R HA -0.182 4.154 4.340 -0.006 0.000 0.366 60 R C -0.504 175.893 176.300 0.162 0.000 1.158 60 R CA 0.528 56.668 56.100 0.066 0.000 0.969 60 R CB -2.928 27.407 30.300 0.059 0.000 1.504 60 R HN 0.558 nan 8.270 nan 0.000 0.538 61 H N 1.064 120.136 119.070 0.003 0.000 2.899 61 H HA 0.163 4.715 4.556 -0.007 0.000 0.303 61 H C 0.518 175.851 175.328 0.008 0.000 1.042 61 H CA -0.382 55.667 56.048 0.002 0.000 1.479 61 H CB 0.536 30.298 29.762 -0.000 0.000 1.493 61 H HN 0.034 nan 8.280 nan 0.000 0.534 62 L N 4.614 125.892 121.223 0.092 0.000 2.313 62 L HA 0.187 4.523 4.340 -0.006 0.000 0.282 62 L C 0.159 177.059 176.870 0.049 0.000 1.092 62 L CA 0.263 55.140 54.840 0.062 0.000 0.831 62 L CB 0.384 42.467 42.059 0.041 0.000 1.159 62 L HN 0.600 nan 8.230 nan 0.000 0.442 63 E N 3.618 123.854 120.200 0.060 0.000 2.266 63 E HA 0.533 4.880 4.350 -0.006 0.000 0.268 63 E C -1.083 175.549 176.600 0.053 0.000 0.879 63 E CA -0.775 55.656 56.400 0.052 0.000 0.762 63 E CB 2.678 32.414 29.700 0.059 0.000 1.199 63 E HN 0.433 nan 8.360 nan 0.000 0.422 64 L N 2.370 123.627 121.223 0.056 0.000 2.350 64 L HA 0.300 4.636 4.340 -0.006 0.000 0.275 64 L C 0.994 177.897 176.870 0.055 0.000 1.099 64 L CA -0.556 54.323 54.840 0.065 0.000 0.808 64 L CB 0.692 42.805 42.059 0.089 0.000 1.149 64 L HN 0.695 nan 8.230 nan 0.000 0.442 65 T N -1.852 112.731 114.554 0.049 0.000 2.689 65 T HA 0.024 4.370 4.350 -0.006 0.000 0.308 65 T C 0.938 175.663 174.700 0.041 0.000 1.021 65 T CA -0.310 61.814 62.100 0.039 0.000 0.973 65 T CB 1.012 69.899 68.868 0.032 0.000 1.113 65 T HN 0.676 nan 8.240 nan 0.000 0.522 66 E N 0.513 120.733 120.200 0.033 0.000 2.031 66 E HA -0.161 4.185 4.350 -0.006 0.000 0.193 66 E C 2.179 178.797 176.600 0.030 0.000 0.994 66 E CA 1.781 58.200 56.400 0.032 0.000 0.800 66 E CB -0.367 29.348 29.700 0.024 0.000 0.752 66 E HN 0.737 nan 8.360 nan 0.000 0.447 67 K N -0.560 119.854 120.400 0.025 0.000 2.009 67 K HA -0.142 4.174 4.320 -0.006 0.000 0.210 67 K C 2.187 178.802 176.600 0.024 0.000 1.049 67 K CA 1.760 58.059 56.287 0.020 0.000 0.929 67 K CB -0.763 31.747 32.500 0.017 0.000 0.714 67 K HN 0.278 nan 8.250 nan 0.000 0.440 68 G N 0.925 109.744 108.800 0.032 0.000 2.432 68 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.219 68 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.219 68 G C 1.563 176.493 174.900 0.050 0.000 1.135 68 G CA 0.899 46.024 45.100 0.041 0.000 0.767 68 G HN 0.369 nan 8.290 nan 0.000 0.550 69 R N 0.448 120.983 120.500 0.059 0.000 2.066 69 R HA 0.089 4.425 4.340 -0.006 0.000 0.232 69 R C 2.906 179.221 176.300 0.025 0.000 1.131 69 R CA 1.464 57.612 56.100 0.079 0.000 0.955 69 R CB -0.459 29.899 30.300 0.097 0.000 0.851 69 R HN 0.240 nan 8.270 nan 0.000 0.432 70 A N 1.535 124.365 122.820 0.017 0.000 1.859 70 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 70 A C 2.245 179.810 177.584 -0.031 0.000 1.198 70 A CA 1.786 53.819 52.037 -0.006 0.000 0.629 70 A CB -0.962 18.040 19.000 0.002 0.000 0.830 70 A HN 0.383 nan 8.150 nan 0.000 0.446 71 L N -0.996 120.218 121.223 -0.015 0.000 2.043 71 L HA -0.292 4.044 4.340 -0.006 0.000 0.212 71 L C 3.126 179.968 176.870 -0.048 0.000 1.075 71 L CA 1.397 56.226 54.840 -0.018 0.000 0.752 71 L CB -0.788 41.274 42.059 0.005 0.000 0.891 71 L HN 0.514 nan 8.230 nan 0.000 0.432 72 A N 0.352 123.133 122.820 -0.065 0.000 1.877 72 A HA -0.188 4.128 4.320 -0.006 0.000 0.216 72 A C 2.205 179.598 177.584 -0.317 0.000 1.186 72 A CA 1.529 53.483 52.037 -0.139 0.000 0.620 72 A CB -0.655 18.294 19.000 -0.085 0.000 0.822 72 A HN 0.334 nan 8.150 nan 0.000 0.443 73 I N -0.096 120.252 120.570 -0.371 0.000 2.118 73 I HA -0.372 3.794 4.170 -0.006 0.000 0.241 73 I C 2.992 178.981 176.117 -0.214 0.000 1.070 73 I CA 1.339 62.402 61.300 -0.395 0.000 1.327 73 I CB -0.417 37.456 38.000 -0.212 0.000 1.034 73 I HN 0.384 nan 8.210 nan 0.000 0.405 74 A N 0.198 122.943 122.820 -0.125 0.000 1.940 74 A HA -0.162 4.154 4.320 -0.006 0.000 0.219 74 A C 2.351 179.898 177.584 -0.063 0.000 1.176 74 A CA 1.957 53.952 52.037 -0.071 0.000 0.631 74 A CB -0.890 18.085 19.000 -0.042 0.000 0.814 74 A HN 0.304 nan 8.150 nan 0.000 0.446 75 V N -0.954 118.915 119.914 -0.076 0.000 2.719 75 V HA -0.191 3.925 4.120 -0.006 0.000 0.252 75 V C 2.463 178.521 176.094 -0.061 0.000 1.065 75 V CA 2.012 64.276 62.300 -0.061 0.000 1.086 75 V CB -0.571 31.231 31.823 -0.035 0.000 0.700 75 V HN 0.684 nan 8.190 nan 0.000 0.467 76 M N 0.173 119.713 119.600 -0.099 0.000 2.200 76 M HA -0.057 4.419 4.480 -0.006 0.000 0.265 76 M C 2.226 178.536 176.300 0.017 0.000 1.066 76 M CA 1.708 56.981 55.300 -0.045 0.000 1.127 76 M CB -0.411 32.098 32.600 -0.151 0.000 1.379 76 M HN 0.111 nan 8.290 nan 0.000 0.420 77 R N 0.132 120.614 120.500 -0.030 0.000 2.083 77 R HA -0.192 4.144 4.340 -0.006 0.000 0.237 77 R C 1.980 178.286 176.300 0.009 0.000 1.137 77 R CA 2.098 58.194 56.100 -0.006 0.000 0.951 77 R CB -0.141 30.146 30.300 -0.022 0.000 0.851 77 R HN 0.399 nan 8.270 nan 0.000 0.434 78 K N -1.226 119.178 120.400 0.007 0.000 2.002 78 K HA -0.219 4.097 4.320 -0.006 0.000 0.209 78 K C 2.120 178.735 176.600 0.025 0.000 1.048 78 K CA 1.812 58.108 56.287 0.015 0.000 0.930 78 K CB -0.477 32.024 32.500 0.003 0.000 0.714 78 K HN 0.331 nan 8.250 nan 0.000 0.438 79 H N 1.068 120.098 119.070 -0.066 0.000 2.353 79 H HA -0.095 4.457 4.556 -0.007 0.000 0.298 79 H C 1.874 177.180 175.328 -0.037 0.000 1.103 79 H CA 1.907 57.910 56.048 -0.076 0.000 1.293 79 H CB 0.196 29.903 29.762 -0.092 0.000 1.372 79 H HN 0.050 nan 8.280 nan 0.000 0.501 80 R N -0.690 119.768 120.500 -0.070 0.000 2.140 80 R HA 0.116 4.452 4.340 -0.006 0.000 0.213 80 R C 2.522 178.766 176.300 -0.094 0.000 1.059 80 R CA 0.775 56.817 56.100 -0.097 0.000 1.000 80 R CB 0.125 30.455 30.300 0.049 0.000 0.910 80 R HN 0.304 nan 8.270 nan 0.000 0.455 81 L N 0.173 121.365 121.223 -0.051 0.000 2.083 81 L HA -0.124 4.212 4.340 -0.006 0.000 0.209 81 L C 2.573 179.409 176.870 -0.058 0.000 1.083 81 L CA 1.206 56.023 54.840 -0.039 0.000 0.752 81 L CB -0.541 41.514 42.059 -0.007 0.000 0.899 81 L HN 0.247 nan 8.230 nan 0.000 0.433 82 A N -0.040 122.742 122.820 -0.063 0.000 1.908 82 A HA -0.249 4.067 4.320 -0.006 0.000 0.218 82 A C 2.156 179.602 177.584 -0.231 0.000 1.181 82 A CA 1.828 53.817 52.037 -0.080 0.000 0.627 82 A CB -0.443 18.532 19.000 -0.040 0.000 0.818 82 A HN 0.450 nan 8.150 nan 0.000 0.445 83 E N -0.763 119.268 120.200 -0.282 0.000 2.051 83 E HA -0.178 4.168 4.350 -0.006 0.000 0.192 83 E C 2.417 178.848 176.600 -0.283 0.000 0.991 83 E CA 0.874 57.088 56.400 -0.310 0.000 0.799 83 E CB -0.170 29.373 29.700 -0.262 0.000 0.748 83 E HN 0.404 nan 8.360 nan 0.000 0.449 84 R N 0.495 120.874 120.500 -0.201 0.000 2.094 84 R HA -0.196 4.140 4.340 -0.006 0.000 0.239 84 R C 2.573 178.794 176.300 -0.131 0.000 1.137 84 R CA 1.155 57.162 56.100 -0.155 0.000 0.943 84 R CB -0.841 29.404 30.300 -0.091 0.000 0.850 84 R HN 0.194 nan 8.270 nan 0.000 0.433 85 L N 1.330 122.491 121.223 -0.103 0.000 2.079 85 L HA -0.144 4.192 4.340 -0.006 0.000 0.210 85 L C 2.163 178.971 176.870 -0.102 0.000 1.081 85 L CA 1.579 56.381 54.840 -0.064 0.000 0.752 85 L CB -0.367 41.691 42.059 -0.002 0.000 0.896 85 L HN 0.129 nan 8.230 nan 0.000 0.433 86 L N -1.900 119.206 121.223 -0.196 0.000 2.141 86 L HA -0.143 4.193 4.340 -0.006 0.000 0.209 86 L C 2.236 178.998 176.870 -0.180 0.000 1.094 86 L CA 0.768 55.462 54.840 -0.243 0.000 0.763 86 L CB -0.493 41.333 42.059 -0.388 0.000 0.908 86 L HN 0.161 nan 8.230 nan 0.000 0.437 87 V N -0.696 119.101 119.914 -0.194 0.000 2.326 87 V HA -0.162 3.954 4.120 -0.006 0.000 0.238 87 V C 1.946 178.006 176.094 -0.057 0.000 1.038 87 V CA 1.550 63.770 62.300 -0.135 0.000 1.032 87 V CB -0.411 31.286 31.823 -0.210 0.000 0.675 87 V HN 0.283 nan 8.190 nan 0.000 0.467 88 D N 0.138 120.502 120.400 -0.061 0.000 2.123 88 D HA -0.124 4.512 4.640 -0.006 0.000 0.196 88 D C 1.907 178.197 176.300 -0.017 0.000 0.992 88 D CA 1.382 55.366 54.000 -0.027 0.000 0.833 88 D CB -0.121 40.661 40.800 -0.029 0.000 0.954 88 D HN 0.317 nan 8.370 nan 0.000 0.455 89 V N 0.079 119.979 119.914 -0.023 0.000 2.635 89 V HA 0.045 4.161 4.120 -0.006 0.000 0.233 89 V C 2.318 178.410 176.094 -0.004 0.000 1.097 89 V CA 0.224 62.520 62.300 -0.007 0.000 1.134 89 V CB -0.224 31.600 31.823 0.002 0.000 0.841 89 V HN 0.071 nan 8.190 nan 0.000 0.496 90 I N 1.200 121.763 120.570 -0.011 0.000 2.454 90 I HA -0.019 4.147 4.170 -0.006 0.000 0.254 90 I C 1.760 177.872 176.117 -0.008 0.000 1.156 90 I CA 1.343 62.641 61.300 -0.003 0.000 1.433 90 I CB -0.750 37.244 38.000 -0.010 0.000 1.082 90 I HN 0.634 nan 8.210 nan 0.000 0.432 91 G N 1.924 110.713 108.800 -0.018 0.000 2.198 91 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.257 91 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.257 91 G C -0.010 174.889 174.900 -0.001 0.000 1.042 91 G CA -0.120 44.979 45.100 -0.001 0.000 0.791 91 G HN 0.251 nan 8.290 nan 0.000 0.502 92 L N 1.005 122.210 121.223 -0.031 0.000 2.453 92 L HA 0.555 4.891 4.340 -0.006 0.000 0.272 92 L C -1.309 175.566 176.870 0.007 0.000 1.182 92 L CA -1.458 53.364 54.840 -0.031 0.000 0.858 92 L CB 0.117 42.119 42.059 -0.094 0.000 1.120 92 L HN 0.023 nan 8.230 nan 0.000 0.474 93 P HA -0.135 nan 4.420 nan 0.000 0.265 93 P C 0.308 177.691 177.300 0.139 0.000 1.187 93 P CA 0.181 63.339 63.100 0.097 0.000 0.766 93 P CB 0.252 32.002 31.700 0.082 0.000 0.820 94 W N 3.925 125.220 121.300 -0.008 0.000 2.318 94 W HA -0.200 4.457 4.660 -0.005 0.000 0.313 94 W C 1.380 177.962 176.519 0.105 0.000 1.221 94 W CA 2.051 59.405 57.345 0.015 0.000 1.266 94 W CB -0.048 29.419 29.460 0.012 0.000 1.150 94 W HN 0.464 nan 8.180 nan 0.000 0.496 95 E N 0.277 120.660 120.200 0.306 0.000 2.526 95 E HA -0.137 4.209 4.350 -0.006 0.000 0.198 95 E C 0.577 177.247 176.600 0.116 0.000 1.091 95 E CA 0.986 57.516 56.400 0.217 0.000 0.880 95 E CB -0.337 29.474 29.700 0.184 0.000 0.873 95 E HN 0.482 nan 8.360 nan 0.000 0.527 96 E N -0.068 120.178 120.200 0.077 0.000 2.639 96 E HA 0.019 4.365 4.350 -0.006 0.000 0.225 96 E C 1.657 178.248 176.600 -0.014 0.000 0.921 96 E CA 0.250 56.670 56.400 0.034 0.000 1.184 96 E CB 0.896 30.608 29.700 0.019 0.000 1.160 96 E HN 0.104 nan 8.360 nan 0.000 0.547 97 V N 0.809 120.703 119.914 -0.032 0.000 2.343 97 V HA -0.295 3.822 4.120 -0.006 0.000 0.247 97 V C 2.179 178.233 176.094 -0.066 0.000 1.051 97 V CA 2.686 64.913 62.300 -0.122 0.000 1.036 97 V CB -0.215 31.457 31.823 -0.251 0.000 0.654 97 V HN 0.370 nan 8.190 nan 0.000 0.451 98 H N 0.929 120.003 119.070 0.007 0.000 2.256 98 H HA -0.042 4.510 4.556 -0.006 0.000 0.299 98 H C 2.245 177.570 175.328 -0.005 0.000 1.071 98 H CA 2.817 58.852 56.048 -0.022 0.000 1.280 98 H CB -0.695 28.977 29.762 -0.150 0.000 1.370 98 H HN 0.485 nan 8.280 nan 0.000 0.490 99 A N 0.354 123.186 122.820 0.020 0.000 1.915 99 A HA -0.347 3.969 4.320 -0.006 0.000 0.220 99 A C 2.358 179.886 177.584 -0.094 0.000 1.198 99 A CA 2.396 54.424 52.037 -0.015 0.000 0.647 99 A CB -0.979 18.054 19.000 0.055 0.000 0.825 99 A HN 0.685 nan 8.150 nan 0.000 0.456 100 E N -0.141 119.970 120.200 -0.147 0.000 2.038 100 E HA -0.081 4.265 4.350 -0.006 0.000 0.195 100 E C 2.022 178.417 176.600 -0.341 0.000 1.000 100 E CA 1.780 58.029 56.400 -0.252 0.000 0.803 100 E CB -0.501 28.945 29.700 -0.424 0.000 0.750 100 E HN 0.508 nan 8.360 nan 0.000 0.448 101 A N -0.059 122.520 122.820 -0.401 0.000 2.067 101 A HA -0.163 4.153 4.320 -0.006 0.000 0.219 101 A C 2.482 180.038 177.584 -0.048 0.000 1.158 101 A CA 1.251 53.104 52.037 -0.307 0.000 0.661 101 A CB -1.191 17.527 19.000 -0.469 0.000 0.801 101 A HN 0.568 nan 8.150 nan 0.000 0.452 102 C N -0.537 118.700 119.300 -0.104 0.000 2.419 102 C HA -0.062 4.394 4.460 -0.006 0.000 0.281 102 C C 2.821 177.880 174.990 0.115 0.000 1.336 102 C CA 1.311 60.302 59.018 -0.045 0.000 1.770 102 C CB -1.222 26.444 27.740 -0.124 0.000 1.929 102 C HN 0.644 nan 8.230 nan 0.000 0.509 103 R N -1.475 119.133 120.500 0.180 0.000 2.087 103 R HA 0.013 4.349 4.340 -0.006 0.000 0.216 103 R C 2.060 178.571 176.300 0.352 0.000 1.114 103 R CA 1.304 57.602 56.100 0.330 0.000 1.002 103 R CB -0.528 29.954 30.300 0.304 0.000 0.903 103 R HN 0.499 nan 8.270 nan 0.000 0.445 104 W N 2.688 123.982 121.300 -0.010 0.000 2.374 104 W HA -0.145 4.512 4.660 -0.006 0.000 0.288 104 W C 2.026 178.499 176.519 -0.077 0.000 1.218 104 W CA 1.191 58.517 57.345 -0.032 0.000 1.245 104 W CB -0.597 28.833 29.460 -0.049 0.000 1.126 104 W HN 0.311 nan 8.180 nan 0.000 0.545 105 E N -0.799 119.434 120.200 0.054 0.000 2.267 105 E HA -0.245 4.101 4.350 -0.006 0.000 0.197 105 E C 1.245 177.723 176.600 -0.203 0.000 0.998 105 E CA 1.660 57.979 56.400 -0.134 0.000 0.830 105 E CB -0.805 28.725 29.700 -0.284 0.000 0.751 105 E HN 0.371 nan 8.360 nan 0.000 0.491 106 H N 0.215 119.336 119.070 0.085 0.000 2.539 106 H HA 0.113 4.666 4.556 -0.005 0.000 0.269 106 H C 1.805 177.142 175.328 0.016 0.000 0.980 106 H CA 1.092 57.166 56.048 0.043 0.000 1.152 106 H CB 1.170 30.956 29.762 0.041 0.000 1.407 106 H HN 0.319 nan 8.280 nan 0.000 0.564 107 V N -3.534 116.426 119.914 0.076 0.000 3.548 107 V HA 0.237 4.353 4.120 -0.006 0.000 0.279 107 V C 0.928 177.007 176.094 -0.026 0.000 1.446 107 V CA -0.206 62.097 62.300 0.006 0.000 1.023 107 V CB 0.305 32.096 31.823 -0.053 0.000 0.820 107 V HN -0.039 nan 8.190 nan 0.000 0.438 108 M N 3.368 122.961 119.600 -0.011 0.000 2.248 108 M HA 0.265 4.741 4.480 -0.006 0.000 0.345 108 M C 0.709 177.003 176.300 -0.011 0.000 1.243 108 M CA 0.687 55.980 55.300 -0.013 0.000 1.090 108 M CB 0.998 33.611 32.600 0.021 0.000 1.683 108 M HN 0.631 nan 8.290 nan 0.000 0.450 109 S N 2.213 117.902 115.700 -0.018 0.000 2.610 109 S HA 0.204 4.670 4.470 -0.006 0.000 0.273 109 S C 0.715 175.311 174.600 -0.007 0.000 1.274 109 S CA -0.816 57.376 58.200 -0.013 0.000 1.023 109 S CB 1.279 64.468 63.200 -0.019 0.000 0.962 109 S HN 0.758 nan 8.310 nan 0.000 0.523 110 E N 1.046 121.242 120.200 -0.006 0.000 2.118 110 E HA -0.197 4.149 4.350 -0.006 0.000 0.195 110 E C 1.005 177.603 176.600 -0.003 0.000 0.992 110 E CA 1.454 57.852 56.400 -0.004 0.000 0.804 110 E CB -0.197 29.500 29.700 -0.004 0.000 0.741 110 E HN 0.685 nan 8.360 nan 0.000 0.458 111 D N 0.465 120.862 120.400 -0.006 0.000 2.116 111 D HA -0.155 4.481 4.640 -0.006 0.000 0.193 111 D C 2.056 178.353 176.300 -0.004 0.000 0.998 111 D CA 0.942 54.938 54.000 -0.006 0.000 0.836 111 D CB -0.278 40.517 40.800 -0.009 0.000 0.951 111 D HN 0.029 nan 8.370 nan 0.000 0.449 112 V N 1.016 120.926 119.914 -0.006 0.000 2.515 112 V HA -0.195 3.921 4.120 -0.006 0.000 0.250 112 V C 2.303 178.402 176.094 0.008 0.000 1.058 112 V CA 1.469 63.768 62.300 -0.001 0.000 1.064 112 V CB -0.328 31.492 31.823 -0.006 0.000 0.675 112 V HN 0.202 nan 8.190 nan 0.000 0.461 113 E N -0.128 120.076 120.200 0.006 0.000 2.031 113 E HA -0.215 4.131 4.350 -0.006 0.000 0.193 113 E C 2.504 179.108 176.600 0.005 0.000 0.994 113 E CA 1.215 57.620 56.400 0.008 0.000 0.800 113 E CB -0.175 29.527 29.700 0.004 0.000 0.752 113 E HN 0.497 nan 8.360 nan 0.000 0.447 114 R N 0.402 120.904 120.500 0.003 0.000 2.117 114 R HA -0.108 4.229 4.340 -0.006 0.000 0.243 114 R C 2.384 178.686 176.300 0.003 0.000 1.143 114 R CA 1.001 57.103 56.100 0.003 0.000 0.968 114 R CB -0.089 30.212 30.300 0.001 0.000 0.863 114 R HN 0.016 nan 8.270 nan 0.000 0.444 115 R N 0.686 121.188 120.500 0.004 0.000 2.081 115 R HA -0.061 4.275 4.340 -0.006 0.000 0.235 115 R C 2.290 178.595 176.300 0.007 0.000 1.131 115 R CA 1.066 57.169 56.100 0.005 0.000 0.960 115 R CB -0.680 29.623 30.300 0.005 0.000 0.856 115 R HN 0.310 nan 8.270 nan 0.000 0.436 116 L N 0.253 121.482 121.223 0.010 0.000 2.046 116 L HA -0.163 4.173 4.340 -0.006 0.000 0.208 116 L C 2.499 179.372 176.870 0.005 0.000 1.077 116 L CA 1.182 56.028 54.840 0.011 0.000 0.747 116 L CB -0.750 41.318 42.059 0.015 0.000 0.896 116 L HN -0.033 nan 8.230 nan 0.000 0.432 117 V N 0.239 120.156 119.914 0.004 0.000 2.252 117 V HA -0.358 3.758 4.120 -0.006 0.000 0.249 117 V C 2.577 178.673 176.094 0.003 0.000 1.056 117 V CA 1.980 64.282 62.300 0.003 0.000 1.022 117 V CB -0.514 31.311 31.823 0.004 0.000 0.641 117 V HN 0.426 nan 8.190 nan 0.000 0.445 118 K N -0.461 119.941 120.400 0.003 0.000 1.978 118 K HA -0.176 4.140 4.320 -0.006 0.000 0.214 118 K C 2.004 178.606 176.600 0.003 0.000 1.049 118 K CA 1.900 58.189 56.287 0.003 0.000 0.939 118 K CB -0.586 31.916 32.500 0.003 0.000 0.721 118 K HN 0.311 nan 8.250 nan 0.000 0.441 119 V N 1.685 121.602 119.914 0.004 0.000 2.469 119 V HA -0.204 3.912 4.120 -0.006 0.000 0.251 119 V C 1.907 178.002 176.094 0.002 0.000 1.064 119 V CA 1.513 63.816 62.300 0.004 0.000 1.066 119 V CB -0.418 31.410 31.823 0.007 0.000 0.667 119 V HN 0.303 nan 8.190 nan 0.000 0.461 120 L N 0.262 121.486 121.223 0.001 0.000 2.612 120 L HA 0.206 4.542 4.340 -0.006 0.000 0.230 120 L C 0.576 177.444 176.870 -0.002 0.000 1.140 120 L CA 0.097 54.934 54.840 -0.003 0.000 0.896 120 L CB -0.443 41.611 42.059 -0.008 0.000 1.065 120 L HN 0.443 nan 8.230 nan 0.000 0.447 121 N N 1.473 120.173 118.700 0.000 0.000 2.783 121 N HA -0.191 4.545 4.740 -0.006 0.000 0.247 121 N C -0.808 174.704 175.510 0.002 0.000 1.089 121 N CA 0.621 53.672 53.050 0.001 0.000 0.690 121 N CB -1.571 36.916 38.487 0.001 0.000 0.991 121 N HN 0.467 nan 8.380 nan 0.000 0.552 122 N N -2.407 116.295 118.700 0.002 0.000 2.573 122 N HA -0.128 4.608 4.740 -0.006 0.000 0.280 122 N C -2.439 173.074 175.510 0.004 0.000 1.187 122 N CA 0.676 53.729 53.050 0.004 0.000 0.717 122 N CB -0.482 38.008 38.487 0.005 0.000 0.899 122 N HN 0.393 nan 8.380 nan 0.000 0.546 123 P HA 0.338 nan 4.420 nan 0.000 0.282 123 P C 0.698 178.003 177.300 0.008 0.000 1.259 123 P CA -0.204 62.897 63.100 0.002 0.000 0.826 123 P CB 1.003 32.699 31.700 -0.006 0.000 1.064 124 T N -4.230 110.331 114.554 0.012 0.000 2.986 124 T HA 0.194 4.540 4.350 -0.006 0.000 0.264 124 T C 0.458 175.175 174.700 0.028 0.000 0.964 124 T CA 0.107 62.219 62.100 0.020 0.000 0.895 124 T CB -0.426 68.455 68.868 0.021 0.000 1.163 124 T HN 0.601 nan 8.240 nan 0.000 0.517 125 T N 0.589 115.157 114.554 0.024 0.000 2.903 125 T HA 0.679 5.026 4.350 -0.006 0.000 0.299 125 T C -0.132 174.577 174.700 0.016 0.000 1.093 125 T CA -0.394 61.727 62.100 0.035 0.000 1.002 125 T CB 1.867 70.761 68.868 0.043 0.000 1.127 125 T HN 0.341 nan 8.240 nan 0.000 0.488 126 S N 1.723 117.443 115.700 0.034 0.000 2.584 126 S HA 0.274 4.740 4.470 -0.006 0.000 0.270 126 S C -1.308 173.251 174.600 -0.069 0.000 1.346 126 S CA -0.895 57.300 58.200 -0.007 0.000 1.018 126 S CB 0.149 63.413 63.200 0.108 0.000 0.899 126 S HN 0.647 nan 8.310 nan 0.000 0.542 127 P HA -0.116 nan 4.420 nan 0.000 0.220 127 P C 0.875 178.002 177.300 -0.288 0.000 1.144 127 P CA 1.352 64.242 63.100 -0.351 0.000 0.800 127 P CB -0.233 31.019 31.700 -0.747 0.000 0.772 128 F N -0.958 118.956 119.950 -0.061 0.000 2.558 128 F HA 0.204 4.727 4.527 -0.007 0.000 0.298 128 F C 2.175 178.035 175.800 0.100 0.000 1.119 128 F CA 1.074 59.105 58.000 0.052 0.000 1.451 128 F CB -0.446 38.536 39.000 -0.030 0.000 1.091 128 F HN 0.091 nan 8.300 nan 0.000 0.563 129 G N -0.533 108.391 108.800 0.208 0.000 2.796 129 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.198 129 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.198 129 G C -0.006 174.966 174.900 0.120 0.000 1.062 129 G CA -0.519 44.669 45.100 0.147 0.000 0.752 129 G HN 0.291 nan 8.290 nan 0.000 0.487 130 N N 3.787 122.573 118.700 0.143 0.000 2.345 130 N HA 0.422 5.158 4.740 -0.006 0.000 0.243 130 N C -2.060 173.511 175.510 0.101 0.000 1.246 130 N CA 0.075 53.194 53.050 0.115 0.000 0.863 130 N CB 0.737 39.301 38.487 0.129 0.000 1.096 130 N HN 0.346 nan 8.380 nan 0.000 0.446 131 P HA 0.176 nan 4.420 nan 0.000 0.275 131 P C -0.504 176.847 177.300 0.085 0.000 1.266 131 P CA -0.065 63.081 63.100 0.077 0.000 0.793 131 P CB 0.785 32.528 31.700 0.070 0.000 1.074 132 I N 1.578 122.188 120.570 0.066 0.000 2.382 132 I HA 0.301 4.468 4.170 -0.006 0.000 0.285 132 I C -1.939 174.208 176.117 0.050 0.000 1.007 132 I CA -2.383 58.951 61.300 0.058 0.000 1.142 132 I CB 1.863 39.885 38.000 0.036 0.000 1.289 132 I HN 0.214 nan 8.210 nan 0.000 0.453 133 P HA 0.289 nan 4.420 nan 0.000 0.281 133 P C 0.661 177.966 177.300 0.007 0.000 1.281 133 P CA -0.083 63.042 63.100 0.042 0.000 0.811 133 P CB 1.134 32.861 31.700 0.045 0.000 1.154 134 G N -0.595 108.208 108.800 0.005 0.000 2.168 134 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.263 134 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.263 134 G C 0.923 175.823 174.900 0.000 0.000 0.977 134 G CA 0.562 45.657 45.100 -0.007 0.000 0.659 134 G HN 0.456 nan 8.290 nan 0.000 0.533 135 L N -0.328 120.900 121.223 0.008 0.000 2.042 135 L HA -0.126 4.210 4.340 -0.006 0.000 0.210 135 L C 2.968 179.843 176.870 0.008 0.000 1.076 135 L CA 1.724 56.569 54.840 0.009 0.000 0.749 135 L CB -0.647 41.419 42.059 0.013 0.000 0.893 135 L HN 0.277 nan 8.230 nan 0.000 0.432 136 V N -0.295 119.625 119.914 0.011 0.000 2.270 136 V HA -0.254 3.862 4.120 -0.006 0.000 0.245 136 V C 2.336 178.434 176.094 0.007 0.000 1.043 136 V CA 1.807 64.113 62.300 0.010 0.000 1.014 136 V CB -0.579 31.252 31.823 0.013 0.000 0.645 136 V HN 0.394 nan 8.190 nan 0.000 0.447 137 E N 0.279 120.483 120.200 0.006 0.000 2.171 137 E HA -0.206 4.141 4.350 -0.006 0.000 0.197 137 E C 2.005 178.605 176.600 0.001 0.000 0.997 137 E CA 0.997 57.399 56.400 0.003 0.000 0.810 137 E CB -0.376 29.324 29.700 0.000 0.000 0.738 137 E HN 0.481 nan 8.360 nan 0.000 0.467 138 L N -0.625 120.599 121.223 0.001 0.000 1.937 138 L HA -0.075 4.261 4.340 -0.006 0.000 0.213 138 L C 1.182 178.053 176.870 0.001 0.000 1.077 138 L CA 1.687 56.527 54.840 -0.000 0.000 0.758 138 L CB -0.699 41.360 42.059 0.000 0.000 0.888 138 L HN 0.431 nan 8.230 nan 0.000 0.433 139 G N 0.000 108.801 108.800 0.002 0.000 5.446 139 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 139 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 139 G CA 0.000 45.102 45.100 0.003 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925