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 2qww_1_F DATA FIRST_RESID 6 DATA SEQUENCE TDTENISELL KTYWSIQRIS AGYADQNAAS LGLTIQQLAX INVIYSTPGI DATA SEQUENCE SVADLTKRLI ITGSSAAANV DGLISLGLVV KLNXXXXXXX XDLTLKLSKK DATA SEQUENCE GEDLSKRSTA NAFXYKAXXK VFENLTENEI EELIRLNKKV ETLLKK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.698 174.700 -0.003 0.000 1.109 6 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 7 D N 1.278 121.677 120.400 -0.001 0.000 2.092 7 D HA -0.019 4.621 4.640 -0.000 0.000 0.193 7 D C 2.281 178.582 176.300 0.001 0.000 0.994 7 D CA 2.861 56.862 54.000 0.001 0.000 0.828 7 D CB -1.481 39.322 40.800 0.004 0.000 0.963 7 D HN 0.571 nan 8.370 nan 0.000 0.450 8 T N -0.297 114.257 114.554 0.000 0.000 2.652 8 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 8 T C 2.561 177.258 174.700 -0.004 0.000 1.039 8 T CA 2.779 64.879 62.100 -0.001 0.000 1.153 8 T CB -0.731 68.136 68.868 -0.002 0.000 0.863 8 T HN 0.732 nan 8.240 nan 0.000 0.428 9 E N 1.750 121.946 120.200 -0.007 0.000 2.118 9 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 9 E C 1.777 178.370 176.600 -0.011 0.000 0.992 9 E CA 1.841 58.235 56.400 -0.010 0.000 0.804 9 E CB -1.257 28.438 29.700 -0.010 0.000 0.741 9 E HN 0.797 nan 8.360 nan 0.000 0.458 10 N N -0.618 118.076 118.700 -0.009 0.000 2.270 10 N HA 0.070 4.810 4.740 -0.000 0.000 0.181 10 N C 1.966 177.469 175.510 -0.012 0.000 1.016 10 N CA 0.978 54.021 53.050 -0.013 0.000 0.870 10 N CB -0.082 38.400 38.487 -0.010 0.000 0.979 10 N HN 0.414 nan 8.380 nan 0.000 0.431 11 I N 0.510 121.079 120.570 -0.001 0.000 2.252 11 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 11 I C 2.000 178.121 176.117 0.008 0.000 1.102 11 I CA 0.884 62.190 61.300 0.010 0.000 1.385 11 I CB -0.151 37.860 38.000 0.017 0.000 1.064 11 I HN 0.080 nan 8.210 nan 0.000 0.414 12 S N 0.497 116.195 115.700 -0.003 0.000 2.368 12 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 12 S C 2.351 176.943 174.600 -0.013 0.000 1.030 12 S CA 1.717 59.911 58.200 -0.009 0.000 0.999 12 S CB -0.579 62.610 63.200 -0.018 0.000 0.844 12 S HN 0.655 nan 8.310 nan 0.000 0.459 13 E N 1.187 121.375 120.200 -0.019 0.000 2.107 13 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 13 E C 1.899 178.470 176.600 -0.049 0.000 0.982 13 E CA 1.106 57.490 56.400 -0.026 0.000 0.809 13 E CB -0.902 28.781 29.700 -0.028 0.000 0.756 13 E HN 0.335 nan 8.360 nan 0.000 0.459 14 L N 0.224 121.406 121.223 -0.067 0.000 1.994 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 14 L C 2.572 179.362 176.870 -0.134 0.000 1.071 14 L CA 1.757 56.502 54.840 -0.158 0.000 0.745 14 L CB -0.436 41.550 42.059 -0.122 0.000 0.892 14 L HN 0.403 nan 8.230 nan 0.000 0.431 15 L N -0.345 120.893 121.223 0.026 0.000 2.046 15 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 15 L C 2.964 179.933 176.870 0.165 0.000 1.077 15 L CA 1.840 56.768 54.840 0.148 0.000 0.747 15 L CB -1.162 40.965 42.059 0.114 0.000 0.896 15 L HN 0.348 nan 8.230 nan 0.000 0.432 16 K N -0.051 120.399 120.400 0.084 0.000 2.063 16 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 16 K C 2.000 178.732 176.600 0.221 0.000 1.048 16 K CA 2.227 58.584 56.287 0.116 0.000 0.928 16 K CB -1.694 30.826 32.500 0.033 0.000 0.713 16 K HN 0.362 nan 8.250 nan 0.000 0.442 17 T N -0.125 114.487 114.554 0.097 0.000 2.708 17 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 17 T C 1.903 176.679 174.700 0.127 0.000 1.037 17 T CA 1.449 63.586 62.100 0.061 0.000 1.146 17 T CB -0.386 68.433 68.868 -0.080 0.000 0.865 17 T HN 0.517 nan 8.240 nan 0.000 0.435 18 Y N -0.331 120.047 120.300 0.130 0.000 2.224 18 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 18 Y C 2.179 178.157 175.900 0.130 0.000 1.146 18 Y CA 0.093 58.258 58.100 0.108 0.000 1.182 18 Y CB -0.800 37.719 38.460 0.098 0.000 0.983 18 Y HN 0.367 nan 8.280 nan 0.000 0.524 19 W N 0.152 121.559 121.300 0.178 0.000 2.355 19 W HA -0.234 4.426 4.660 -0.000 0.000 0.309 19 W C 2.794 179.359 176.519 0.076 0.000 1.206 19 W CA 2.346 59.752 57.345 0.101 0.000 1.284 19 W CB -0.654 28.848 29.460 0.071 0.000 1.145 19 W HN -0.033 nan 8.180 nan 0.000 0.502 20 S N 0.294 116.130 115.700 0.226 0.000 2.368 20 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 20 S C 1.869 176.400 174.600 -0.115 0.000 1.030 20 S CA 1.950 60.136 58.200 -0.023 0.000 0.999 20 S CB -0.575 62.737 63.200 0.186 0.000 0.844 20 S HN 0.350 nan 8.310 nan 0.000 0.459 21 I N 1.122 121.697 120.570 0.008 0.000 2.226 21 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 21 I C 2.766 178.862 176.117 -0.036 0.000 1.100 21 I CA 1.477 62.791 61.300 0.023 0.000 1.374 21 I CB -0.388 37.677 38.000 0.108 0.000 1.057 21 I HN 0.366 nan 8.210 nan 0.000 0.413 22 Q N 1.366 121.116 119.800 -0.084 0.000 2.167 22 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 22 Q C 2.358 178.232 176.000 -0.211 0.000 0.970 22 Q CA 2.354 58.085 55.803 -0.120 0.000 0.855 22 Q CB -0.289 28.383 28.738 -0.110 0.000 0.911 22 Q HN 0.417 nan 8.270 nan 0.000 0.438 23 R N 0.536 120.801 120.500 -0.391 0.000 2.075 23 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 23 R C 2.266 178.418 176.300 -0.248 0.000 1.126 23 R CA 1.651 57.500 56.100 -0.419 0.000 0.963 23 R CB -1.480 28.392 30.300 -0.713 0.000 0.858 23 R HN 0.492 nan 8.270 nan 0.000 0.435 24 I N 0.759 121.219 120.570 -0.183 0.000 2.226 24 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 24 I C 2.558 178.651 176.117 -0.039 0.000 1.100 24 I CA 1.744 62.978 61.300 -0.111 0.000 1.374 24 I CB -0.177 37.818 38.000 -0.009 0.000 1.057 24 I HN 0.290 nan 8.210 nan 0.000 0.413 25 S N 0.743 116.466 115.700 0.039 0.000 2.400 25 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 25 S C 2.210 176.843 174.600 0.056 0.000 1.025 25 S CA 1.305 59.578 58.200 0.122 0.000 0.993 25 S CB -0.342 62.893 63.200 0.058 0.000 0.808 25 S HN 0.556 nan 8.310 nan 0.000 0.478 26 A N 1.401 124.193 122.820 -0.046 0.000 1.930 26 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 26 A C 2.312 179.839 177.584 -0.096 0.000 1.175 26 A CA 1.558 53.555 52.037 -0.067 0.000 0.627 26 A CB -1.267 17.671 19.000 -0.104 0.000 0.815 26 A HN 0.514 nan 8.150 nan 0.000 0.443 27 G N -1.527 107.168 108.800 -0.175 0.000 2.422 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 27 G C 1.401 176.132 174.900 -0.281 0.000 1.146 27 G CA 1.181 46.116 45.100 -0.274 0.000 0.769 27 G HN 0.541 nan 8.290 nan 0.000 0.547 28 Y N 1.053 121.315 120.300 -0.063 0.000 2.314 28 Y HA 0.204 4.754 4.550 0.000 0.000 0.293 28 Y C 2.998 178.878 175.900 -0.033 0.000 1.129 28 Y CA 0.304 58.381 58.100 -0.038 0.000 1.201 28 Y CB -0.356 38.125 38.460 0.035 0.000 0.999 28 Y HN 0.256 nan 8.280 nan 0.000 0.541 29 A N -0.427 122.450 122.820 0.095 0.000 2.015 29 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 29 A C 1.918 179.497 177.584 -0.009 0.000 1.163 29 A CA 1.730 53.797 52.037 0.050 0.000 0.646 29 A CB -0.514 18.501 19.000 0.025 0.000 0.806 29 A HN 0.312 nan 8.150 nan 0.000 0.448 30 D N -0.351 120.012 120.400 -0.061 0.000 2.097 30 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 30 D C 2.222 178.434 176.300 -0.147 0.000 0.984 30 D CA 1.328 55.270 54.000 -0.097 0.000 0.826 30 D CB -0.214 40.512 40.800 -0.122 0.000 0.973 30 D HN 0.574 nan 8.370 nan 0.000 0.460 31 Q N -0.066 119.585 119.800 -0.249 0.000 2.124 31 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 31 Q C 1.915 177.648 176.000 -0.445 0.000 0.977 31 Q CA 1.108 56.600 55.803 -0.518 0.000 0.850 31 Q CB -0.138 28.036 28.738 -0.940 0.000 0.901 31 Q HN 0.184 nan 8.270 nan 0.000 0.429 32 N N 0.682 119.315 118.700 -0.112 0.000 2.084 32 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 32 N C 1.598 177.158 175.510 0.083 0.000 1.030 32 N CA 1.653 54.815 53.050 0.188 0.000 0.849 32 N CB -0.241 38.379 38.487 0.221 0.000 1.012 32 N HN 0.243 nan 8.380 nan 0.000 0.423 33 A N 0.491 123.320 122.820 0.015 0.000 1.865 33 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 33 A C 2.389 179.970 177.584 -0.004 0.000 1.191 33 A CA 2.292 54.331 52.037 0.003 0.000 0.623 33 A CB -1.475 17.516 19.000 -0.015 0.000 0.826 33 A HN 0.456 nan 8.150 nan 0.000 0.444 34 A N 0.234 123.031 122.820 -0.039 0.000 1.940 34 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 34 A C 2.462 180.045 177.584 -0.001 0.000 1.176 34 A CA 2.467 54.480 52.037 -0.039 0.000 0.631 34 A CB -1.044 17.904 19.000 -0.085 0.000 0.814 34 A HN 1.158 nan 8.150 nan 0.000 0.446 35 S N -0.513 115.210 115.700 0.039 0.000 2.474 35 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 35 S C 1.472 176.123 174.600 0.085 0.000 0.997 35 S CA 1.299 59.573 58.200 0.124 0.000 0.949 35 S CB -0.464 62.929 63.200 0.321 0.000 0.766 35 S HN 0.461 nan 8.310 nan 0.000 0.517 36 L N 0.366 121.624 121.223 0.057 0.000 2.585 36 L HA 0.400 4.740 4.340 -0.000 0.000 0.226 36 L C 1.762 178.644 176.870 0.020 0.000 1.113 36 L CA 0.342 55.203 54.840 0.035 0.000 0.876 36 L CB -0.193 41.883 42.059 0.028 0.000 1.072 36 L HN 0.556 nan 8.230 nan 0.000 0.468 37 G N 0.508 109.317 108.800 0.016 0.000 2.144 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 37 G C -0.098 174.803 174.900 0.002 0.000 0.988 37 G CA -0.241 44.864 45.100 0.008 0.000 0.659 37 G HN 0.174 nan 8.290 nan 0.000 0.522 38 L N 0.637 121.860 121.223 -0.000 0.000 2.301 38 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 38 L C 1.102 177.965 176.870 -0.011 0.000 1.016 38 L CA -0.685 54.153 54.840 -0.003 0.000 0.821 38 L CB 1.965 44.024 42.059 -0.000 0.000 1.346 38 L HN 0.287 nan 8.230 nan 0.000 0.429 39 T N -2.414 112.133 114.554 -0.011 0.000 2.847 39 T HA 0.227 4.577 4.350 -0.000 0.000 0.279 39 T C 0.933 175.624 174.700 -0.015 0.000 0.984 39 T CA -0.525 61.565 62.100 -0.017 0.000 0.988 39 T CB 1.421 70.281 68.868 -0.014 0.000 1.040 39 T HN 0.450 nan 8.240 nan 0.000 0.528 40 I N 0.955 121.513 120.570 -0.019 0.000 2.286 40 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 40 I C 2.464 178.575 176.117 -0.009 0.000 1.115 40 I CA 1.600 62.891 61.300 -0.016 0.000 1.392 40 I CB -0.660 37.326 38.000 -0.023 0.000 1.065 40 I HN 0.681 nan 8.210 nan 0.000 0.418 41 Q N -0.084 119.711 119.800 -0.008 0.000 2.084 41 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 41 Q C 2.262 178.262 176.000 0.000 0.000 0.978 41 Q CA 1.741 57.542 55.803 -0.003 0.000 0.844 41 Q CB -0.354 28.382 28.738 -0.003 0.000 0.898 41 Q HN 0.579 nan 8.270 nan 0.000 0.426 42 Q N -0.443 119.357 119.800 -0.001 0.000 2.124 42 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 42 Q C 1.889 177.892 176.000 0.005 0.000 0.977 42 Q CA 1.006 56.811 55.803 0.003 0.000 0.850 42 Q CB -0.130 28.609 28.738 0.001 0.000 0.901 42 Q HN 0.275 nan 8.270 nan 0.000 0.429 43 L N 0.434 121.658 121.223 0.001 0.000 2.109 43 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 43 L C 0.950 177.821 176.870 0.003 0.000 1.086 43 L CA 0.934 55.774 54.840 0.000 0.000 0.760 43 L CB -0.750 41.306 42.059 -0.004 0.000 0.910 43 L HN 0.048 nan 8.230 nan 0.000 0.437 47 N N 1.824 120.551 118.700 0.044 0.000 2.188 47 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 47 N C 1.813 177.386 175.510 0.106 0.000 1.018 47 N CA 1.392 54.475 53.050 0.055 0.000 0.858 47 N CB -0.005 38.486 38.487 0.007 0.000 0.989 47 N HN 0.185 nan 8.380 nan 0.000 0.426 48 V N 1.587 121.544 119.914 0.072 0.000 2.358 48 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 48 V C 2.162 178.299 176.094 0.072 0.000 1.047 48 V CA 1.108 63.446 62.300 0.064 0.000 1.035 48 V CB -0.349 31.497 31.823 0.039 0.000 0.658 48 V HN 0.223 nan 8.190 nan 0.000 0.452 49 I N -1.207 119.407 120.570 0.073 0.000 2.493 49 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 49 I C 2.337 178.498 176.117 0.074 0.000 1.160 49 I CA 1.674 63.009 61.300 0.059 0.000 1.445 49 I CB -0.388 37.643 38.000 0.050 0.000 1.086 49 I HN 0.355 nan 8.210 nan 0.000 0.433 50 Y N 1.703 122.004 120.300 0.001 0.000 2.163 50 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 50 Y C 2.861 178.761 175.900 0.001 0.000 1.136 50 Y CA 1.831 59.931 58.100 0.001 0.000 1.147 50 Y CB -0.157 38.304 38.460 0.001 0.000 0.987 50 Y HN 0.210 nan 8.280 nan 0.000 0.509 51 S N -2.148 113.652 115.700 0.166 0.000 2.461 51 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 51 S C 0.723 175.323 174.600 0.000 0.000 1.005 51 S CA 0.994 59.246 58.200 0.087 0.000 0.942 51 S CB -0.419 62.852 63.200 0.118 0.000 0.776 51 S HN 0.319 nan 8.310 nan 0.000 0.514 52 T N 3.413 117.964 114.554 -0.005 0.000 3.542 52 T HA 0.395 4.745 4.350 -0.000 0.000 0.276 52 T C -3.073 171.611 174.700 -0.027 0.000 1.412 52 T CA -1.263 60.828 62.100 -0.016 0.000 1.664 52 T CB 1.178 70.048 68.868 0.003 0.000 0.863 52 T HN 0.166 nan 8.240 nan 0.000 0.661 53 P HA 0.208 nan 4.420 nan 0.000 0.265 53 P C 1.200 178.480 177.300 -0.033 0.000 1.187 53 P CA 1.035 64.102 63.100 -0.055 0.000 0.766 53 P CB 0.288 31.937 31.700 -0.086 0.000 0.820 54 G N 2.135 110.922 108.800 -0.023 0.000 2.162 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 54 G C 0.264 175.159 174.900 -0.009 0.000 0.976 54 G CA -0.075 45.016 45.100 -0.015 0.000 0.655 54 G HN 0.636 nan 8.290 nan 0.000 0.533 55 I N 2.010 122.576 120.570 -0.006 0.000 2.813 55 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 55 I C 1.248 177.365 176.117 0.001 0.000 1.196 55 I CA 0.433 61.733 61.300 -0.001 0.000 1.421 55 I CB 0.670 38.672 38.000 0.004 0.000 1.365 55 I HN 0.471 nan 8.210 nan 0.000 0.591 56 S N 5.338 121.039 115.700 0.001 0.000 2.632 56 S HA 0.223 4.693 4.470 -0.000 0.000 0.271 56 S C 0.921 175.523 174.600 0.004 0.000 1.260 56 S CA -0.857 57.344 58.200 0.002 0.000 1.010 56 S CB 1.815 65.016 63.200 0.001 0.000 0.965 56 S HN 0.521 nan 8.310 nan 0.000 0.534 57 V N 2.162 122.078 119.914 0.004 0.000 2.407 57 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 57 V C 2.959 179.056 176.094 0.005 0.000 1.055 57 V CA 2.214 64.517 62.300 0.005 0.000 1.049 57 V CB -1.799 30.027 31.823 0.005 0.000 0.662 57 V HN 1.015 nan 8.190 nan 0.000 0.455 58 A N 0.087 122.909 122.820 0.004 0.000 1.883 58 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 58 A C 2.047 179.634 177.584 0.005 0.000 1.186 58 A CA 2.221 54.260 52.037 0.004 0.000 0.624 58 A CB -0.617 18.385 19.000 0.003 0.000 0.822 58 A HN 0.554 nan 8.150 nan 0.000 0.444 59 D N -0.664 119.738 120.400 0.005 0.000 2.149 59 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 59 D C 1.865 178.170 176.300 0.007 0.000 0.972 59 D CA 1.072 55.075 54.000 0.005 0.000 0.835 59 D CB -0.327 40.476 40.800 0.004 0.000 0.966 59 D HN 0.330 nan 8.370 nan 0.000 0.476 60 L N 1.400 122.628 121.223 0.008 0.000 2.042 60 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 60 L C 2.467 179.343 176.870 0.010 0.000 1.076 60 L CA 2.089 56.935 54.840 0.010 0.000 0.749 60 L CB -1.213 40.852 42.059 0.010 0.000 0.893 60 L HN 0.109 nan 8.230 nan 0.000 0.432 61 T N -2.798 111.761 114.554 0.008 0.000 2.643 61 T HA -0.194 4.156 4.350 -0.000 0.000 0.264 61 T C 2.108 176.812 174.700 0.008 0.000 1.045 61 T CA 2.268 64.372 62.100 0.007 0.000 1.155 61 T CB -1.016 67.856 68.868 0.006 0.000 0.863 61 T HN 0.376 nan 8.240 nan 0.000 0.420 62 K N 1.549 121.953 120.400 0.007 0.000 2.074 62 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 62 K C 2.418 179.023 176.600 0.008 0.000 1.048 62 K CA 1.902 58.193 56.287 0.007 0.000 0.926 62 K CB -1.126 31.378 32.500 0.006 0.000 0.713 62 K HN 0.643 nan 8.250 nan 0.000 0.444 63 R N -0.347 120.159 120.500 0.009 0.000 2.115 63 R HA 0.108 4.448 4.340 -0.000 0.000 0.230 63 R C 2.223 178.529 176.300 0.011 0.000 1.111 63 R CA 1.169 57.275 56.100 0.011 0.000 0.976 63 R CB -0.271 30.036 30.300 0.012 0.000 0.870 63 R HN 0.473 nan 8.270 nan 0.000 0.445 64 L N 0.023 121.252 121.223 0.011 0.000 2.375 64 L HA 0.188 4.528 4.340 -0.000 0.000 0.215 64 L C 0.414 177.290 176.870 0.009 0.000 1.108 64 L CA 0.083 54.929 54.840 0.010 0.000 0.830 64 L CB 0.117 42.181 42.059 0.010 0.000 0.959 64 L HN 0.174 nan 8.230 nan 0.000 0.457 65 I N 0.957 121.532 120.570 0.009 0.000 6.382 65 I HA -0.228 3.942 4.170 -0.000 0.000 0.126 65 I C -0.351 175.771 176.117 0.008 0.000 1.824 65 I CA 0.249 61.555 61.300 0.009 0.000 2.038 65 I CB -1.604 36.402 38.000 0.010 0.000 3.480 65 I HN 0.242 nan 8.210 nan 0.000 0.169 66 I N -1.626 118.948 120.570 0.007 0.000 3.354 66 I HA 0.785 4.955 4.170 -0.000 0.000 0.316 66 I C 0.523 176.643 176.117 0.006 0.000 1.182 66 I CA -0.686 60.617 61.300 0.006 0.000 0.942 66 I CB 2.113 40.117 38.000 0.006 0.000 1.299 66 I HN 0.139 nan 8.210 nan 0.000 0.473 67 T N -1.108 113.449 114.554 0.005 0.000 2.849 67 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 67 T C 1.062 175.764 174.700 0.004 0.000 1.004 67 T CA -0.032 62.070 62.100 0.004 0.000 1.021 67 T CB 1.278 70.148 68.868 0.004 0.000 1.013 67 T HN 0.917 nan 8.240 nan 0.000 0.527 68 G N 0.219 109.021 108.800 0.004 0.000 2.484 68 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 68 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 68 G C 1.567 176.469 174.900 0.003 0.000 1.130 68 G CA 0.451 45.554 45.100 0.004 0.000 0.784 68 G HN 0.690 nan 8.290 nan 0.000 0.543 69 S N 1.065 116.767 115.700 0.003 0.000 2.377 69 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 69 S C 2.753 177.355 174.600 0.003 0.000 1.030 69 S CA 1.417 59.619 58.200 0.003 0.000 0.970 69 S CB -0.187 63.014 63.200 0.002 0.000 0.830 69 S HN 0.602 nan 8.310 nan 0.000 0.473 70 S N 2.385 118.087 115.700 0.003 0.000 2.387 70 S HA 0.140 4.610 4.470 -0.000 0.000 0.226 70 S C 2.036 176.638 174.600 0.004 0.000 1.026 70 S CA 0.695 58.897 58.200 0.003 0.000 0.972 70 S CB -0.516 62.686 63.200 0.003 0.000 0.814 70 S HN 0.470 nan 8.310 nan 0.000 0.477 71 A N 2.069 124.891 122.820 0.004 0.000 1.898 71 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 71 A C 2.502 180.089 177.584 0.005 0.000 1.181 71 A CA 1.492 53.532 52.037 0.005 0.000 0.620 71 A CB -1.384 17.620 19.000 0.006 0.000 0.819 71 A HN 0.818 nan 8.150 nan 0.000 0.442 72 A N -0.138 122.685 122.820 0.004 0.000 1.930 72 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 72 A C 2.450 180.036 177.584 0.004 0.000 1.175 72 A CA 1.912 53.952 52.037 0.004 0.000 0.627 72 A CB -0.856 18.146 19.000 0.003 0.000 0.815 72 A HN 0.940 nan 8.150 nan 0.000 0.443 73 A N 0.493 123.316 122.820 0.003 0.000 1.855 73 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 73 A C 1.892 179.478 177.584 0.003 0.000 1.191 73 A CA 1.851 53.890 52.037 0.003 0.000 0.613 73 A CB -0.667 18.335 19.000 0.002 0.000 0.829 73 A HN 0.522 nan 8.150 nan 0.000 0.442 74 N N 0.131 118.833 118.700 0.004 0.000 2.166 74 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 74 N C 1.557 177.070 175.510 0.006 0.000 1.019 74 N CA 1.455 54.508 53.050 0.005 0.000 0.856 74 N CB -0.623 37.866 38.487 0.005 0.000 0.993 74 N HN 0.230 nan 8.380 nan 0.000 0.426 75 V N 1.560 121.478 119.914 0.006 0.000 2.295 75 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 75 V C 1.563 177.661 176.094 0.007 0.000 1.049 75 V CA 1.708 64.013 62.300 0.008 0.000 1.024 75 V CB -0.471 31.356 31.823 0.007 0.000 0.648 75 V HN 0.264 nan 8.190 nan 0.000 0.447 76 D N 0.495 120.898 120.400 0.005 0.000 2.144 76 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 76 D C 2.186 178.489 176.300 0.005 0.000 0.984 76 D CA 1.602 55.605 54.000 0.005 0.000 0.834 76 D CB -0.573 40.230 40.800 0.004 0.000 0.955 76 D HN 0.488 nan 8.370 nan 0.000 0.465 77 G N 1.013 109.816 108.800 0.005 0.000 2.446 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 77 G C 1.789 176.692 174.900 0.006 0.000 1.168 77 G CA 0.374 45.477 45.100 0.005 0.000 0.771 77 G HN 0.265 nan 8.290 nan 0.000 0.551 78 L N 0.040 121.268 121.223 0.008 0.000 2.141 78 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 78 L C 2.799 179.675 176.870 0.010 0.000 1.094 78 L CA 0.416 55.262 54.840 0.010 0.000 0.763 78 L CB -0.330 41.736 42.059 0.013 0.000 0.908 78 L HN 0.198 nan 8.230 nan 0.000 0.437 79 I N -0.741 119.834 120.570 0.009 0.000 2.315 79 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 79 I C 2.520 178.641 176.117 0.007 0.000 1.117 79 I CA 0.941 62.245 61.300 0.008 0.000 1.404 79 I CB -0.220 37.784 38.000 0.007 0.000 1.071 79 I HN 0.146 nan 8.210 nan 0.000 0.419 80 S N 0.878 116.581 115.700 0.006 0.000 2.402 80 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 80 S C 1.762 176.366 174.600 0.006 0.000 1.021 80 S CA 1.066 59.269 58.200 0.005 0.000 0.974 80 S CB -0.211 62.992 63.200 0.004 0.000 0.800 80 S HN 0.374 nan 8.310 nan 0.000 0.484 81 L N 0.856 122.083 121.223 0.007 0.000 2.612 81 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 81 L C 1.509 178.385 176.870 0.009 0.000 1.140 81 L CA 0.204 55.048 54.840 0.007 0.000 0.896 81 L CB -0.622 41.442 42.059 0.007 0.000 1.065 81 L HN 0.448 nan 8.230 nan 0.000 0.447 82 G N 0.381 109.186 108.800 0.009 0.000 2.176 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 82 G C 0.662 175.570 174.900 0.013 0.000 1.024 82 G CA 0.467 45.573 45.100 0.010 0.000 0.755 82 G HN 0.392 nan 8.290 nan 0.000 0.507 83 L N -1.039 120.193 121.223 0.015 0.000 2.408 83 L HA 0.360 4.700 4.340 -0.000 0.000 0.215 83 L C 1.423 178.308 176.870 0.024 0.000 1.081 83 L CA 0.895 55.747 54.840 0.020 0.000 0.840 83 L CB 0.121 42.192 42.059 0.020 0.000 1.002 83 L HN 0.443 nan 8.230 nan 0.000 0.468 84 V N -2.904 117.022 119.914 0.019 0.000 3.074 84 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 84 V C -0.577 175.525 176.094 0.013 0.000 1.117 84 V CA -0.757 61.554 62.300 0.019 0.000 1.014 84 V CB 2.534 34.368 31.823 0.019 0.000 1.057 84 V HN -0.228 nan 8.190 nan 0.000 0.438 85 V N 1.983 121.904 119.914 0.011 0.000 2.709 85 V HA 0.502 4.622 4.120 -0.000 0.000 0.308 85 V C -0.191 175.906 176.094 0.004 0.000 1.062 85 V CA -0.871 61.433 62.300 0.007 0.000 0.901 85 V CB 1.955 33.781 31.823 0.005 0.000 1.003 85 V HN 0.995 nan 8.190 nan 0.000 0.425 86 K N 3.765 124.167 120.400 0.003 0.000 2.297 86 K HA 0.448 4.768 4.320 -0.000 0.000 0.286 86 K C 0.400 177.000 176.600 -0.000 0.000 1.053 86 K CA -0.224 56.064 56.287 0.002 0.000 0.940 86 K CB 1.235 33.736 32.500 0.002 0.000 1.019 86 K HN 0.509 nan 8.250 nan 0.000 0.475 87 L N 1.993 123.215 121.223 -0.001 0.000 2.200 87 L HA -0.041 4.299 4.340 -0.000 0.000 0.200 87 L C 1.540 178.409 176.870 -0.003 0.000 1.072 87 L CA 0.510 55.348 54.840 -0.003 0.000 0.787 87 L CB -0.767 41.288 42.059 -0.005 0.000 0.957 87 L HN 0.796 nan 8.230 nan 0.000 0.459 98 L N 2.789 124.013 121.223 0.001 0.000 2.410 98 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 98 L C 0.360 177.231 176.870 0.001 0.000 1.152 98 L CA 0.672 55.512 54.840 0.001 0.000 0.855 98 L CB 0.627 42.687 42.059 0.002 0.000 1.129 98 L HN 0.039 nan 8.230 nan 0.000 0.463 99 T N 3.907 118.461 114.554 -0.000 0.000 2.925 99 T HA 0.765 5.115 4.350 -0.000 0.000 0.285 99 T C -0.333 174.366 174.700 -0.001 0.000 1.021 99 T CA -0.888 61.212 62.100 -0.001 0.000 1.042 99 T CB 1.358 70.224 68.868 -0.003 0.000 1.037 99 T HN 0.511 nan 8.240 nan 0.000 0.481 100 L N 1.384 122.607 121.223 -0.001 0.000 2.445 100 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 100 L C -0.540 176.329 176.870 -0.002 0.000 0.974 100 L CA -1.110 53.730 54.840 0.001 0.000 0.822 100 L CB 2.489 44.552 42.059 0.006 0.000 1.339 100 L HN 0.889 nan 8.230 nan 0.000 0.409 101 K N 1.912 122.312 120.400 -0.001 0.000 2.480 101 K HA 0.752 5.072 4.320 -0.000 0.000 0.258 101 K C -1.447 175.158 176.600 0.009 0.000 0.990 101 K CA -0.988 55.295 56.287 -0.005 0.000 0.857 101 K CB 2.202 34.692 32.500 -0.018 0.000 1.384 101 K HN 0.390 nan 8.250 nan 0.000 0.446 102 L N 1.766 122.999 121.223 0.017 0.000 2.421 102 L HA 0.277 4.617 4.340 -0.000 0.000 0.263 102 L C 0.601 177.488 176.870 0.029 0.000 1.122 102 L CA -0.681 54.183 54.840 0.040 0.000 0.804 102 L CB 1.564 43.676 42.059 0.088 0.000 1.150 102 L HN 0.957 nan 8.230 nan 0.000 0.457 103 S N 0.384 116.103 115.700 0.031 0.000 2.681 103 S HA 0.203 4.673 4.470 -0.000 0.000 0.270 103 S C 0.687 175.307 174.600 0.034 0.000 1.209 103 S CA -0.683 57.532 58.200 0.024 0.000 0.988 103 S CB 1.554 64.766 63.200 0.020 0.000 1.006 103 S HN 0.560 nan 8.310 nan 0.000 0.558 104 K N 0.936 121.352 120.400 0.028 0.000 2.097 104 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 104 K C 2.063 178.683 176.600 0.034 0.000 1.049 104 K CA 1.680 57.986 56.287 0.033 0.000 0.933 104 K CB -0.449 32.065 32.500 0.023 0.000 0.717 104 K HN 0.700 nan 8.250 nan 0.000 0.442 105 K N -0.753 119.662 120.400 0.026 0.000 2.063 105 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 105 K C 1.978 178.594 176.600 0.027 0.000 1.048 105 K CA 1.754 58.053 56.287 0.021 0.000 0.928 105 K CB -0.518 31.991 32.500 0.016 0.000 0.713 105 K HN 0.304 nan 8.250 nan 0.000 0.442 106 G N 0.669 109.491 108.800 0.036 0.000 2.408 106 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 106 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 106 G C 1.147 176.087 174.900 0.067 0.000 1.150 106 G CA 0.653 45.780 45.100 0.046 0.000 0.776 106 G HN 0.411 nan 8.290 nan 0.000 0.542 107 E N 0.539 120.798 120.200 0.098 0.000 2.051 107 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 107 E C 2.141 178.776 176.600 0.057 0.000 0.991 107 E CA 1.069 57.561 56.400 0.153 0.000 0.799 107 E CB -0.052 29.757 29.700 0.182 0.000 0.748 107 E HN 0.264 nan 8.360 nan 0.000 0.449 108 D N 0.997 121.419 120.400 0.037 0.000 2.092 108 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 108 D C 2.068 178.358 176.300 -0.016 0.000 0.994 108 D CA 0.755 54.760 54.000 0.008 0.000 0.828 108 D CB -0.376 40.429 40.800 0.009 0.000 0.963 108 D HN 0.110 nan 8.370 nan 0.000 0.450 109 L N 0.424 121.642 121.223 -0.008 0.000 2.046 109 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 109 L C 2.462 179.305 176.870 -0.044 0.000 1.077 109 L CA 1.283 56.113 54.840 -0.016 0.000 0.747 109 L CB -0.222 41.836 42.059 -0.002 0.000 0.896 109 L HN -0.007 nan 8.230 nan 0.000 0.432 110 S N -0.545 115.113 115.700 -0.069 0.000 2.382 110 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 110 S C 1.965 176.439 174.600 -0.211 0.000 1.027 110 S CA 1.453 59.563 58.200 -0.149 0.000 0.991 110 S CB -0.071 62.995 63.200 -0.223 0.000 0.823 110 S HN 0.388 nan 8.310 nan 0.000 0.469 111 K N 0.357 120.636 120.400 -0.202 0.000 2.057 111 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 111 K C 2.521 179.058 176.600 -0.105 0.000 1.050 111 K CA 1.075 57.259 56.287 -0.173 0.000 0.935 111 K CB -0.190 32.242 32.500 -0.113 0.000 0.715 111 K HN 0.281 nan 8.250 nan 0.000 0.439 112 R N 0.751 121.208 120.500 -0.073 0.000 2.105 112 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 112 R C 2.484 178.756 176.300 -0.045 0.000 1.135 112 R CA 1.766 57.834 56.100 -0.052 0.000 0.967 112 R CB -0.336 29.945 30.300 -0.032 0.000 0.861 112 R HN 0.274 nan 8.270 nan 0.000 0.442 113 S N -0.057 115.614 115.700 -0.049 0.000 2.474 113 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 113 S C 1.885 176.466 174.600 -0.032 0.000 0.997 113 S CA 1.447 59.630 58.200 -0.029 0.000 0.949 113 S CB -0.382 62.797 63.200 -0.037 0.000 0.766 113 S HN 0.448 nan 8.310 nan 0.000 0.517 114 T N -1.284 113.234 114.554 -0.059 0.000 3.113 114 T HA 0.455 4.805 4.350 -0.000 0.000 0.256 114 T C 0.687 175.361 174.700 -0.043 0.000 1.131 114 T CA 0.328 62.395 62.100 -0.054 0.000 1.074 114 T CB -0.187 68.635 68.868 -0.077 0.000 0.944 114 T HN 0.533 nan 8.240 nan 0.000 0.516 115 A N 2.172 124.962 122.820 -0.049 0.000 2.937 115 A HA 0.464 4.784 4.320 -0.000 0.000 0.338 115 A C 0.206 177.762 177.584 -0.045 0.000 1.273 115 A CA -0.777 51.219 52.037 -0.067 0.000 0.937 115 A CB -0.363 18.576 19.000 -0.102 0.000 1.133 115 A HN 0.264 nan 8.150 nan 0.000 0.491 116 N N 2.191 120.892 118.700 0.002 0.000 2.434 116 N HA 0.180 4.920 4.740 -0.000 0.000 0.273 116 N C 1.166 176.694 175.510 0.031 0.000 1.210 116 N CA 0.511 53.596 53.050 0.059 0.000 0.992 116 N CB 0.792 39.337 38.487 0.097 0.000 1.355 116 N HN 0.544 nan 8.380 nan 0.000 0.495 117 A N 4.522 127.301 122.820 -0.069 0.000 1.972 117 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 117 A C 0.766 178.232 177.584 -0.198 0.000 1.169 117 A CA 0.692 52.614 52.037 -0.191 0.000 0.635 117 A CB -0.369 18.420 19.000 -0.352 0.000 0.810 117 A HN 0.565 nan 8.150 nan 0.000 0.446 121 K N 1.740 122.099 120.400 -0.068 0.000 2.097 121 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 121 K C 1.161 177.634 176.600 -0.211 0.000 1.049 121 K CA 0.895 57.115 56.287 -0.111 0.000 0.933 121 K CB -0.223 32.240 32.500 -0.062 0.000 0.717 121 K HN 0.282 nan 8.250 nan 0.000 0.442 126 V N 1.476 121.419 119.914 0.048 0.000 2.295 126 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 126 V C 1.846 178.062 176.094 0.203 0.000 1.049 126 V CA 1.933 64.305 62.300 0.120 0.000 1.024 126 V CB -0.476 31.437 31.823 0.150 0.000 0.648 126 V HN 0.148 nan 8.190 nan 0.000 0.447 127 F N 0.842 120.752 119.950 -0.066 0.000 2.202 127 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 127 F C 2.405 178.181 175.800 -0.040 0.000 1.082 127 F CA 1.356 59.322 58.000 -0.057 0.000 1.313 127 F CB -0.744 38.208 39.000 -0.079 0.000 1.024 127 F HN 0.286 nan 8.300 nan 0.000 0.495 128 E N -0.512 119.770 120.200 0.135 0.000 2.209 128 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 128 E C 1.039 177.657 176.600 0.031 0.000 0.993 128 E CA 1.007 57.444 56.400 0.062 0.000 0.819 128 E CB -0.186 29.540 29.700 0.043 0.000 0.745 128 E HN 0.336 nan 8.360 nan 0.000 0.477 129 N N 0.238 118.955 118.700 0.029 0.000 2.279 129 N HA 0.150 4.890 4.740 -0.000 0.000 0.226 129 N C -0.589 174.909 175.510 -0.020 0.000 1.126 129 N CA 0.268 53.322 53.050 0.007 0.000 0.846 129 N CB 0.763 39.260 38.487 0.015 0.000 1.050 129 N HN 0.061 nan 8.380 nan 0.000 0.502 130 L N 0.111 121.303 121.223 -0.053 0.000 2.370 130 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 130 L C 0.675 177.475 176.870 -0.116 0.000 1.002 130 L CA -0.856 53.917 54.840 -0.112 0.000 0.818 130 L CB 2.087 44.012 42.059 -0.223 0.000 1.325 130 L HN -0.046 nan 8.230 nan 0.000 0.418 131 T N -3.009 111.481 114.554 -0.106 0.000 2.849 131 T HA 0.125 4.475 4.350 -0.000 0.000 0.284 131 T C 0.807 175.439 174.700 -0.114 0.000 1.004 131 T CA -0.399 61.650 62.100 -0.085 0.000 1.021 131 T CB 1.785 70.617 68.868 -0.060 0.000 1.013 131 T HN 0.672 nan 8.240 nan 0.000 0.527 132 E N 1.264 121.414 120.200 -0.084 0.000 2.085 132 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 132 E C 1.794 178.343 176.600 -0.084 0.000 0.994 132 E CA 1.716 58.066 56.400 -0.084 0.000 0.801 132 E CB -0.488 29.184 29.700 -0.046 0.000 0.743 132 E HN 0.670 nan 8.360 nan 0.000 0.453 133 N N 0.622 119.283 118.700 -0.065 0.000 2.166 133 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 133 N C 1.587 177.055 175.510 -0.071 0.000 1.019 133 N CA 1.347 54.364 53.050 -0.056 0.000 0.856 133 N CB -0.217 38.246 38.487 -0.040 0.000 0.993 133 N HN 0.402 nan 8.380 nan 0.000 0.426 134 E N 0.358 120.503 120.200 -0.092 0.000 2.072 134 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 134 E C 1.967 178.479 176.600 -0.146 0.000 0.985 134 E CA 0.587 56.924 56.400 -0.105 0.000 0.801 134 E CB -0.050 29.583 29.700 -0.112 0.000 0.750 134 E HN 0.352 nan 8.360 nan 0.000 0.452 135 I N 1.227 121.664 120.570 -0.223 0.000 2.226 135 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 135 I C 2.213 178.241 176.117 -0.149 0.000 1.100 135 I CA 1.231 62.343 61.300 -0.313 0.000 1.374 135 I CB -0.230 37.484 38.000 -0.477 0.000 1.057 135 I HN 0.085 nan 8.210 nan 0.000 0.413 136 E N 0.380 120.521 120.200 -0.098 0.000 2.077 136 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 136 E C 2.025 178.607 176.600 -0.031 0.000 0.989 136 E CA 1.304 57.677 56.400 -0.045 0.000 0.800 136 E CB -0.011 29.669 29.700 -0.033 0.000 0.746 136 E HN 0.341 nan 8.360 nan 0.000 0.452 137 E N 0.734 120.910 120.200 -0.040 0.000 2.076 137 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 137 E C 1.890 178.482 176.600 -0.014 0.000 0.979 137 E CA 0.299 56.685 56.400 -0.023 0.000 0.807 137 E CB -0.112 29.572 29.700 -0.027 0.000 0.761 137 E HN 0.101 nan 8.360 nan 0.000 0.454 138 L N 0.511 121.717 121.223 -0.028 0.000 2.013 138 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 138 L C 2.047 178.934 176.870 0.028 0.000 1.073 138 L CA 1.770 56.606 54.840 -0.005 0.000 0.753 138 L CB -0.403 41.639 42.059 -0.029 0.000 0.890 138 L HN 0.262 nan 8.230 nan 0.000 0.432 139 I N -1.041 119.543 120.570 0.024 0.000 2.315 139 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 139 I C 2.721 178.862 176.117 0.040 0.000 1.117 139 I CA 1.199 62.527 61.300 0.047 0.000 1.404 139 I CB -0.352 37.679 38.000 0.052 0.000 1.071 139 I HN 0.309 nan 8.210 nan 0.000 0.419 140 R N 1.281 121.796 120.500 0.025 0.000 2.075 140 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 140 R C 2.335 178.654 176.300 0.031 0.000 1.126 140 R CA 1.366 57.481 56.100 0.024 0.000 0.963 140 R CB -0.118 30.190 30.300 0.014 0.000 0.858 140 R HN 0.297 nan 8.270 nan 0.000 0.435 141 L N 0.705 121.948 121.223 0.033 0.000 2.027 141 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 141 L C 2.122 179.034 176.870 0.070 0.000 1.074 141 L CA 1.117 55.982 54.840 0.043 0.000 0.745 141 L CB -0.554 41.524 42.059 0.033 0.000 0.898 141 L HN 0.271 nan 8.230 nan 0.000 0.433 142 N N 0.513 119.267 118.700 0.089 0.000 2.188 142 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 142 N C 2.063 177.617 175.510 0.075 0.000 1.018 142 N CA 1.788 54.913 53.050 0.125 0.000 0.858 142 N CB -0.179 38.401 38.487 0.154 0.000 0.989 142 N HN 0.339 nan 8.380 nan 0.000 0.426 143 K N 1.808 122.241 120.400 0.054 0.000 2.147 143 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 143 K C 1.972 178.592 176.600 0.033 0.000 1.049 143 K CA 1.459 57.768 56.287 0.037 0.000 0.936 143 K CB -0.525 31.994 32.500 0.032 0.000 0.722 143 K HN 0.249 nan 8.250 nan 0.000 0.446 144 K N -0.009 120.414 120.400 0.039 0.000 2.155 144 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 144 K C 2.060 178.685 176.600 0.041 0.000 1.052 144 K CA 0.995 57.303 56.287 0.035 0.000 0.948 144 K CB -0.160 32.360 32.500 0.033 0.000 0.728 144 K HN 0.162 nan 8.250 nan 0.000 0.448 145 V N 1.543 121.492 119.914 0.059 0.000 2.270 145 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 145 V C 2.338 178.453 176.094 0.036 0.000 1.043 145 V CA 2.050 64.391 62.300 0.069 0.000 1.014 145 V CB -0.437 31.467 31.823 0.135 0.000 0.645 145 V HN 0.471 nan 8.190 nan 0.000 0.447 146 E N 0.105 120.316 120.200 0.019 0.000 2.049 146 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 146 E C 2.199 178.802 176.600 0.005 0.000 1.007 146 E CA 2.264 58.662 56.400 -0.004 0.000 0.809 146 E CB -0.209 29.486 29.700 -0.008 0.000 0.749 146 E HN 0.625 nan 8.360 nan 0.000 0.450 147 T N 1.639 116.201 114.554 0.013 0.000 2.684 147 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 147 T C 1.965 176.673 174.700 0.013 0.000 1.036 147 T CA 1.428 63.536 62.100 0.013 0.000 1.148 147 T CB -0.227 68.650 68.868 0.015 0.000 0.863 147 T HN 0.171 nan 8.240 nan 0.000 0.436 148 L N 0.205 121.439 121.223 0.018 0.000 2.141 148 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 148 L C 2.412 179.292 176.870 0.017 0.000 1.094 148 L CA 0.747 55.598 54.840 0.019 0.000 0.763 148 L CB -0.512 41.562 42.059 0.024 0.000 0.908 148 L HN 0.245 nan 8.230 nan 0.000 0.437 149 L N -0.377 120.856 121.223 0.016 0.000 2.093 149 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 149 L C 2.535 179.409 176.870 0.007 0.000 1.085 149 L CA 1.321 56.167 54.840 0.011 0.000 0.755 149 L CB -0.370 41.691 42.059 0.004 0.000 0.904 149 L HN 0.198 nan 8.230 nan 0.000 0.435 150 K N 0.608 121.011 120.400 0.005 0.000 2.209 150 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 150 K C 1.258 177.862 176.600 0.007 0.000 1.048 150 K CA 0.941 57.230 56.287 0.005 0.000 0.940 150 K CB -0.236 32.266 32.500 0.004 0.000 0.729 150 K HN 0.259 nan 8.250 nan 0.000 0.451 151 K N 0.000 120.405 120.400 0.008 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.292 56.287 0.008 0.000 0.838 151 K CB 0.000 32.506 32.500 0.009 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543