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 2ev3_1_B DATA FIRST_RESID 11 DATA SEQUENCE ANIDDLLGDL GGTARAERAK LVEWLLEQGI TPDEIRATNP PLLLATRHLV DATA SEQUENCE GDDGTYVSAR EISENYGVDL ELLQRVQRAV GLARVDDPDA VVHMRADGEA DATA SEQUENCE AARAQRFVEL GLNPDQVVLV VRVLAEGLSH AAEAMRYTAL EAIMRPGATE DATA SEQUENCE LDIAKGSQAL VSQIVPLLGP MIQDMLFMQL RHMME 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.590 177.584 0.009 0.000 1.274 11 A CA 0.000 52.043 52.037 0.010 0.000 0.836 11 A CB 0.000 19.008 19.000 0.013 0.000 0.831 12 N N 1.887 120.592 118.700 0.008 0.000 2.417 12 N HA -0.225 4.535 4.740 0.033 0.000 0.187 12 N C 1.247 176.761 175.510 0.007 0.000 1.027 12 N CA 1.847 54.901 53.050 0.006 0.000 0.891 12 N CB -0.874 37.615 38.487 0.005 0.000 0.956 12 N HN 1.230 nan 8.380 nan 0.000 0.442 13 I N -3.476 117.100 120.570 0.009 0.000 3.164 13 I HA -0.005 4.185 4.170 0.033 0.000 0.278 13 I C 0.823 176.948 176.117 0.013 0.000 1.320 13 I CA 0.968 62.275 61.300 0.012 0.000 1.422 13 I CB -0.371 37.638 38.000 0.016 0.000 1.066 13 I HN -0.226 nan 8.210 nan 0.000 0.503 14 D N 1.600 122.007 120.400 0.011 0.000 2.350 14 D HA -0.160 4.500 4.640 0.033 0.000 0.216 14 D C 1.428 177.734 176.300 0.010 0.000 0.968 14 D CA 0.916 54.923 54.000 0.011 0.000 0.894 14 D CB -0.096 40.710 40.800 0.009 0.000 0.909 14 D HN 0.443 nan 8.370 nan 0.000 0.520 15 D N -0.870 119.535 120.400 0.009 0.000 2.363 15 D HA 0.099 4.759 4.640 0.033 0.000 0.214 15 D C 1.385 177.691 176.300 0.009 0.000 1.093 15 D CA 0.045 54.050 54.000 0.008 0.000 0.837 15 D CB 0.293 41.096 40.800 0.006 0.000 0.948 15 D HN 0.217 nan 8.370 nan 0.000 0.507 16 L N -0.279 120.951 121.223 0.012 0.000 2.693 16 L HA 0.229 4.589 4.340 0.033 0.000 0.235 16 L C 1.788 178.669 176.870 0.017 0.000 1.127 16 L CA 0.112 54.960 54.840 0.014 0.000 0.914 16 L CB 0.486 42.554 42.059 0.016 0.000 1.193 16 L HN -0.017 nan 8.230 nan 0.000 0.502 17 L N -1.134 120.099 121.223 0.016 0.000 2.416 17 L HA 0.327 4.686 4.340 0.033 0.000 0.216 17 L C 1.687 178.565 176.870 0.014 0.000 1.098 17 L CA 0.523 55.373 54.840 0.017 0.000 0.840 17 L CB -0.674 41.395 42.059 0.017 0.000 0.981 17 L HN 0.357 nan 8.230 nan 0.000 0.462 18 G N 1.352 110.159 108.800 0.012 0.000 2.583 18 G HA2 -0.354 3.625 3.960 0.033 0.000 0.292 18 G HA3 -0.354 3.625 3.960 0.033 0.000 0.292 18 G C 0.373 175.278 174.900 0.009 0.000 1.203 18 G CA 0.492 45.597 45.100 0.010 0.000 0.987 18 G HN 0.291 nan 8.290 nan 0.000 0.554 19 D N 0.947 121.352 120.400 0.008 0.000 2.355 19 D HA 0.109 4.768 4.640 0.033 0.000 0.218 19 D C 1.491 177.796 176.300 0.008 0.000 1.004 19 D CA 0.176 54.181 54.000 0.008 0.000 0.880 19 D CB -0.003 40.801 40.800 0.007 0.000 0.911 19 D HN 0.366 nan 8.370 nan 0.000 0.528 20 L N 0.893 122.122 121.223 0.010 0.000 2.540 20 L HA 0.157 4.516 4.340 0.033 0.000 0.276 20 L C 1.234 178.110 176.870 0.010 0.000 1.212 20 L CA 0.221 55.068 54.840 0.011 0.000 0.893 20 L CB 0.582 42.649 42.059 0.014 0.000 1.138 20 L HN -0.054 nan 8.230 nan 0.000 0.491 21 G N 0.975 109.780 108.800 0.009 0.000 3.022 21 G HA2 0.653 4.633 3.960 0.033 0.000 0.284 21 G HA3 0.653 4.633 3.960 0.033 0.000 0.284 21 G C -0.074 174.831 174.900 0.008 0.000 1.375 21 G CA -0.155 44.950 45.100 0.008 0.000 0.902 21 G HN 0.966 nan 8.290 nan 0.000 0.538 22 G N -0.952 107.852 108.800 0.007 0.000 2.582 22 G HA2 -0.203 3.777 3.960 0.033 0.000 0.288 22 G HA3 -0.203 3.777 3.960 0.033 0.000 0.288 22 G C 1.413 176.316 174.900 0.006 0.000 1.247 22 G CA 1.344 46.447 45.100 0.006 0.000 0.972 22 G HN 1.740 nan 8.290 nan 0.000 0.557 23 T N 0.428 114.986 114.554 0.006 0.000 2.962 23 T HA 0.200 4.570 4.350 0.033 0.000 0.270 23 T C 2.586 177.290 174.700 0.007 0.000 1.088 23 T CA 2.522 64.625 62.100 0.005 0.000 1.127 23 T CB -0.607 68.263 68.868 0.004 0.000 0.883 23 T HN 1.630 nan 8.240 nan 0.000 0.493 24 A N 0.776 123.601 122.820 0.008 0.000 2.016 24 A HA 0.164 4.504 4.320 0.033 0.000 0.217 24 A C 2.371 179.963 177.584 0.013 0.000 1.162 24 A CA 0.978 53.021 52.037 0.010 0.000 0.662 24 A CB -0.493 18.513 19.000 0.011 0.000 0.812 24 A HN 0.498 nan 8.150 nan 0.000 0.450 25 R N -0.354 120.154 120.500 0.012 0.000 2.090 25 R HA -0.040 4.319 4.340 0.033 0.000 0.228 25 R C 2.232 178.542 176.300 0.016 0.000 1.110 25 R CA 1.191 57.299 56.100 0.014 0.000 0.973 25 R CB -0.260 30.048 30.300 0.012 0.000 0.869 25 R HN 0.445 nan 8.270 nan 0.000 0.440 26 A N 0.579 123.407 122.820 0.013 0.000 1.930 26 A HA -0.163 4.176 4.320 0.033 0.000 0.217 26 A C 1.928 179.521 177.584 0.016 0.000 1.175 26 A CA 1.293 53.338 52.037 0.014 0.000 0.627 26 A CB -0.378 18.628 19.000 0.010 0.000 0.815 26 A HN 0.476 nan 8.150 nan 0.000 0.443 27 E N -0.633 119.575 120.200 0.013 0.000 2.106 27 E HA -0.233 4.137 4.350 0.033 0.000 0.192 27 E C 2.229 178.843 176.600 0.023 0.000 0.984 27 E CA 1.277 57.684 56.400 0.013 0.000 0.806 27 E CB -0.001 29.704 29.700 0.009 0.000 0.750 27 E HN 0.470 nan 8.360 nan 0.000 0.458 28 R N 0.569 121.085 120.500 0.027 0.000 2.075 28 R HA 0.040 4.400 4.340 0.033 0.000 0.226 28 R C 1.957 178.283 176.300 0.045 0.000 1.114 28 R CA 1.595 57.717 56.100 0.037 0.000 0.972 28 R CB -0.753 29.565 30.300 0.031 0.000 0.869 28 R HN 0.129 nan 8.270 nan 0.000 0.437 29 A N 1.042 123.884 122.820 0.036 0.000 1.940 29 A HA -0.180 4.159 4.320 0.033 0.000 0.219 29 A C 1.971 179.586 177.584 0.052 0.000 1.176 29 A CA 1.854 53.914 52.037 0.039 0.000 0.631 29 A CB -0.451 18.567 19.000 0.029 0.000 0.814 29 A HN 0.426 nan 8.150 nan 0.000 0.446 30 K N -1.083 119.347 120.400 0.050 0.000 2.211 30 K HA -0.018 4.322 4.320 0.033 0.000 0.203 30 K C 1.864 178.526 176.600 0.104 0.000 1.050 30 K CA 1.114 57.438 56.287 0.061 0.000 0.945 30 K CB -0.244 32.275 32.500 0.031 0.000 0.732 30 K HN 0.433 nan 8.250 nan 0.000 0.451 31 L N 0.601 121.886 121.223 0.104 0.000 2.044 31 L HA -0.121 4.239 4.340 0.033 0.000 0.205 31 L C 1.939 178.926 176.870 0.196 0.000 1.075 31 L CA 1.298 56.237 54.840 0.166 0.000 0.747 31 L CB -0.142 41.991 42.059 0.123 0.000 0.903 31 L HN -0.145 nan 8.230 nan 0.000 0.435 32 V N -0.041 119.944 119.914 0.119 0.000 2.490 32 V HA -0.288 3.851 4.120 0.033 0.000 0.250 32 V C 2.546 178.689 176.094 0.082 0.000 1.061 32 V CA 1.922 64.272 62.300 0.084 0.000 1.064 32 V CB -0.788 31.067 31.823 0.054 0.000 0.670 32 V HN 0.598 nan 8.190 nan 0.000 0.461 33 E N -0.874 119.388 120.200 0.104 0.000 2.058 33 E HA -0.310 4.060 4.350 0.033 0.000 0.194 33 E C 2.035 178.723 176.600 0.147 0.000 0.997 33 E CA 2.104 58.566 56.400 0.104 0.000 0.801 33 E CB -0.196 29.567 29.700 0.105 0.000 0.746 33 E HN 0.741 nan 8.360 nan 0.000 0.450 34 W N 0.730 122.034 121.300 0.006 0.000 2.576 34 W HA 0.049 4.727 4.660 0.031 0.000 0.270 34 W C 1.684 178.206 176.519 0.006 0.000 1.255 34 W CA 0.578 57.926 57.345 0.006 0.000 1.314 34 W CB -0.090 29.375 29.460 0.009 0.000 1.101 34 W HN 0.032 nan 8.180 nan 0.000 0.595 35 L N 0.058 121.256 121.223 -0.042 0.000 2.027 35 L HA -0.212 4.147 4.340 0.033 0.000 0.206 35 L C 2.491 179.231 176.870 -0.216 0.000 1.074 35 L CA 1.233 55.946 54.840 -0.213 0.000 0.745 35 L CB -1.034 41.006 42.059 -0.032 0.000 0.898 35 L HN -0.037 nan 8.230 nan 0.000 0.433 36 L N 0.095 121.255 121.223 -0.106 0.000 2.079 36 L HA -0.220 4.139 4.340 0.033 0.000 0.210 36 L C 2.281 179.079 176.870 -0.121 0.000 1.081 36 L CA 1.448 56.235 54.840 -0.089 0.000 0.752 36 L CB -0.541 41.496 42.059 -0.038 0.000 0.896 36 L HN 0.440 nan 8.230 nan 0.000 0.433 37 E N -0.751 119.363 120.200 -0.143 0.000 2.416 37 E HA -0.106 4.263 4.350 0.033 0.000 0.189 37 E C 1.205 177.659 176.600 -0.244 0.000 1.091 37 E CA 0.068 56.382 56.400 -0.143 0.000 0.889 37 E CB 0.148 29.807 29.700 -0.068 0.000 1.015 37 E HN 0.508 nan 8.360 nan 0.000 0.479 38 Q N -0.278 119.321 119.800 -0.334 0.000 2.246 38 Q HA 0.136 4.496 4.340 0.033 0.000 0.222 38 Q C 0.963 176.809 176.000 -0.257 0.000 0.851 38 Q CA 0.677 56.252 55.803 -0.380 0.000 0.945 38 Q CB 1.658 30.027 28.738 -0.614 0.000 1.122 38 Q HN 0.580 nan 8.270 nan 0.000 0.508 39 G N 0.837 109.520 108.800 -0.194 0.000 2.201 39 G HA2 -0.176 3.803 3.960 0.033 0.000 0.212 39 G HA3 -0.176 3.803 3.960 0.033 0.000 0.212 39 G C 0.225 175.047 174.900 -0.130 0.000 0.994 39 G CA -0.368 44.645 45.100 -0.145 0.000 0.644 39 G HN 0.201 nan 8.290 nan 0.000 0.508 40 I N 3.181 123.661 120.570 -0.150 0.000 2.556 40 I HA 0.310 4.499 4.170 0.033 0.000 0.284 40 I C 1.348 177.422 176.117 -0.072 0.000 1.114 40 I CA 0.493 61.728 61.300 -0.109 0.000 1.418 40 I CB 0.221 38.151 38.000 -0.117 0.000 1.394 40 I HN 0.350 nan 8.210 nan 0.000 0.552 41 T N 3.988 118.514 114.554 -0.046 0.000 2.922 41 T HA 0.356 4.725 4.350 0.033 0.000 0.285 41 T C -1.803 172.887 174.700 -0.017 0.000 1.005 41 T CA -1.822 60.260 62.100 -0.030 0.000 1.061 41 T CB 1.521 70.376 68.868 -0.022 0.000 1.007 41 T HN 0.294 nan 8.240 nan 0.000 0.502 42 P HA -0.096 nan 4.420 nan 0.000 0.217 42 P C 0.637 177.937 177.300 0.000 0.000 1.148 42 P CA 1.095 64.192 63.100 -0.004 0.000 0.834 42 P CB -0.031 31.666 31.700 -0.004 0.000 0.783 43 D N -0.878 119.522 120.400 0.000 0.000 2.144 43 D HA -0.131 4.529 4.640 0.033 0.000 0.200 43 D C 1.878 178.185 176.300 0.011 0.000 0.978 43 D CA 0.997 55.000 54.000 0.005 0.000 0.833 43 D CB -0.370 40.433 40.800 0.005 0.000 0.961 43 D HN 0.340 nan 8.370 nan 0.000 0.470 44 E N -0.063 120.145 120.200 0.012 0.000 2.112 44 E HA -0.037 4.333 4.350 0.033 0.000 0.190 44 E C 2.145 178.759 176.600 0.023 0.000 0.979 44 E CA 0.388 56.801 56.400 0.023 0.000 0.814 44 E CB 0.057 29.769 29.700 0.020 0.000 0.762 44 E HN 0.322 nan 8.360 nan 0.000 0.460 45 I N 1.745 122.324 120.570 0.015 0.000 2.226 45 I HA -0.293 3.896 4.170 0.033 0.000 0.245 45 I C 2.691 178.820 176.117 0.020 0.000 1.100 45 I CA 1.375 62.687 61.300 0.020 0.000 1.374 45 I CB -0.366 37.643 38.000 0.016 0.000 1.057 45 I HN 0.088 nan 8.210 nan 0.000 0.413 46 R N 1.981 122.489 120.500 0.014 0.000 2.092 46 R HA 0.013 4.372 4.340 0.033 0.000 0.231 46 R C 1.910 178.217 176.300 0.011 0.000 1.119 46 R CA 1.351 57.458 56.100 0.012 0.000 0.970 46 R CB -0.554 29.750 30.300 0.007 0.000 0.864 46 R HN 0.239 nan 8.270 nan 0.000 0.440 47 A N 0.755 123.583 122.820 0.013 0.000 2.327 47 A HA 0.184 4.523 4.320 0.033 0.000 0.228 47 A C -0.289 177.307 177.584 0.020 0.000 1.275 47 A CA 0.066 52.109 52.037 0.010 0.000 0.875 47 A CB 0.147 19.151 19.000 0.006 0.000 0.925 47 A HN 0.313 nan 8.150 nan 0.000 0.493 48 T N 0.846 115.416 114.554 0.025 0.000 3.176 48 T HA 0.251 4.620 4.350 0.033 0.000 0.337 48 T C -0.923 173.797 174.700 0.032 0.000 0.957 48 T CA -0.578 61.542 62.100 0.034 0.000 1.092 48 T CB 0.300 69.195 68.868 0.045 0.000 1.018 48 T HN 0.338 nan 8.240 nan 0.000 0.473 49 N N 4.350 123.067 118.700 0.028 0.000 2.417 49 N HA 0.435 5.195 4.740 0.033 0.000 0.274 49 N C -2.358 173.170 175.510 0.029 0.000 0.987 49 N CA -1.118 51.948 53.050 0.028 0.000 0.912 49 N CB 2.083 40.583 38.487 0.021 0.000 1.177 49 N HN 0.401 nan 8.380 nan 0.000 0.490 50 P HA 0.327 nan 4.420 nan 0.000 0.280 50 P C -2.317 175.012 177.300 0.048 0.000 1.244 50 P CA -1.175 61.948 63.100 0.038 0.000 0.784 50 P CB 1.158 32.881 31.700 0.038 0.000 0.913 51 P HA -0.141 nan 4.420 nan 0.000 0.220 51 P C 1.647 178.996 177.300 0.081 0.000 1.148 51 P CA 0.295 63.432 63.100 0.062 0.000 0.803 51 P CB -0.054 31.684 31.700 0.063 0.000 0.782 52 L N -0.461 120.813 121.223 0.084 0.000 2.173 52 L HA -0.250 4.110 4.340 0.033 0.000 0.239 52 L C 1.807 178.748 176.870 0.118 0.000 1.123 52 L CA 2.092 56.991 54.840 0.099 0.000 0.847 52 L CB -1.375 40.727 42.059 0.071 0.000 0.940 52 L HN -0.061 nan 8.230 nan 0.000 0.450 53 L N -1.212 120.066 121.223 0.093 0.000 2.627 53 L HA -0.058 4.302 4.340 0.033 0.000 0.233 53 L C 2.027 178.957 176.870 0.101 0.000 1.144 53 L CA -0.204 54.691 54.840 0.092 0.000 0.892 53 L CB -0.314 41.785 42.059 0.067 0.000 1.039 53 L HN 0.373 nan 8.230 nan 0.000 0.442 54 L N 0.193 121.478 121.223 0.103 0.000 1.994 54 L HA -0.148 4.212 4.340 0.033 0.000 0.208 54 L C 2.410 179.343 176.870 0.105 0.000 1.071 54 L CA 1.313 56.204 54.840 0.086 0.000 0.745 54 L CB -0.460 41.632 42.059 0.055 0.000 0.892 54 L HN 0.311 nan 8.230 nan 0.000 0.431 55 A N -1.470 121.413 122.820 0.105 0.000 2.265 55 A HA 0.037 4.376 4.320 0.033 0.000 0.213 55 A C 1.496 179.252 177.584 0.286 0.000 1.255 55 A CA 1.109 53.206 52.037 0.099 0.000 0.862 55 A CB -0.585 18.343 19.000 -0.120 0.000 0.852 55 A HN 0.466 nan 8.150 nan 0.000 0.484 56 T N -1.358 113.332 114.554 0.226 0.000 3.048 56 T HA 0.029 4.399 4.350 0.033 0.000 0.254 56 T C 1.838 176.526 174.700 -0.021 0.000 0.942 56 T CA 0.332 62.486 62.100 0.091 0.000 0.931 56 T CB -0.058 68.862 68.868 0.086 0.000 1.220 56 T HN 0.723 nan 8.240 nan 0.000 0.503 57 R N 2.274 122.814 120.500 0.066 0.000 2.237 57 R HA -0.094 4.266 4.340 0.033 0.000 0.219 57 R C 2.160 178.467 176.300 0.011 0.000 1.080 57 R CA 1.509 57.625 56.100 0.028 0.000 0.995 57 R CB -0.913 29.419 30.300 0.054 0.000 0.875 57 R HN 0.591 nan 8.270 nan 0.000 0.462 58 H N 0.965 120.035 119.070 0.000 0.000 2.495 58 H HA 0.020 4.596 4.556 0.034 0.000 0.287 58 H C 1.659 176.985 175.328 -0.003 0.000 1.033 58 H CA 0.778 56.821 56.048 -0.008 0.000 1.307 58 H CB -0.232 29.522 29.762 -0.013 0.000 1.401 58 H HN 0.279 nan 8.280 nan 0.000 0.555 59 L N 1.432 122.318 121.223 -0.561 0.000 2.313 59 L HA -0.061 4.298 4.340 0.033 0.000 0.214 59 L C 2.317 179.097 176.870 -0.150 0.000 1.119 59 L CA 0.696 55.315 54.840 -0.369 0.000 0.809 59 L CB 0.057 41.890 42.059 -0.376 0.000 0.933 59 L HN 0.210 nan 8.230 nan 0.000 0.449 60 V N -4.168 115.681 119.914 -0.109 0.000 3.647 60 V HA 0.524 4.664 4.120 0.033 0.000 0.279 60 V C 1.291 177.361 176.094 -0.040 0.000 1.314 60 V CA 0.442 62.708 62.300 -0.058 0.000 1.125 60 V CB -0.089 31.709 31.823 -0.042 0.000 0.907 60 V HN 0.435 nan 8.190 nan 0.000 0.434 61 G N 0.499 109.277 108.800 -0.036 0.000 2.211 61 G HA2 -0.219 3.760 3.960 0.033 0.000 0.201 61 G HA3 -0.219 3.760 3.960 0.033 0.000 0.201 61 G C -0.165 174.720 174.900 -0.026 0.000 0.997 61 G CA 0.055 45.141 45.100 -0.023 0.000 0.652 61 G HN 0.637 nan 8.290 nan 0.000 0.500 62 D N 1.708 122.095 120.400 -0.022 0.000 2.316 62 D HA 0.485 5.144 4.640 0.033 0.000 0.245 62 D C 0.743 177.042 176.300 -0.000 0.000 1.171 62 D CA -0.017 53.961 54.000 -0.036 0.000 0.856 62 D CB 0.714 41.498 40.800 -0.028 0.000 1.090 62 D HN 0.252 nan 8.370 nan 0.000 0.476 63 D N 2.366 122.748 120.400 -0.030 0.000 2.479 63 D HA 0.170 4.829 4.640 0.033 0.000 0.218 63 D C 1.339 177.633 176.300 -0.010 0.000 1.177 63 D CA -0.049 53.951 54.000 0.000 0.000 0.830 63 D CB 0.007 40.810 40.800 0.004 0.000 1.014 63 D HN 0.585 nan 8.370 nan 0.000 0.503 64 G N 0.535 109.312 108.800 -0.038 0.000 2.184 64 G HA2 -0.273 3.707 3.960 0.033 0.000 0.264 64 G HA3 -0.273 3.707 3.960 0.033 0.000 0.264 64 G C 0.286 175.216 174.900 0.049 0.000 0.975 64 G CA 0.581 45.706 45.100 0.042 0.000 0.642 64 G HN 0.420 nan 8.290 nan 0.000 0.536 65 T N 0.882 115.385 114.554 -0.085 0.000 2.743 65 T HA 0.574 4.944 4.350 0.033 0.000 0.293 65 T C -0.518 174.092 174.700 -0.149 0.000 0.945 65 T CA 0.035 62.121 62.100 -0.023 0.000 1.030 65 T CB 0.856 69.719 68.868 -0.008 0.000 0.912 65 T HN 0.238 nan 8.240 nan 0.000 0.483 66 Y N 1.741 122.063 120.300 0.038 0.000 2.446 66 Y HA 0.639 5.210 4.550 0.036 0.000 0.338 66 Y C 0.359 176.288 175.900 0.049 0.000 1.055 66 Y CA -0.929 57.197 58.100 0.044 0.000 1.101 66 Y CB 1.591 40.065 38.460 0.023 0.000 1.221 66 Y HN 0.500 nan 8.280 nan 0.000 0.460 67 V N -1.284 118.759 119.914 0.215 0.000 3.160 67 V HA 0.854 4.993 4.120 0.033 0.000 0.310 67 V C -0.442 175.741 176.094 0.148 0.000 1.181 67 V CA -1.126 61.270 62.300 0.160 0.000 1.047 67 V CB 1.488 33.404 31.823 0.155 0.000 1.068 67 V HN 0.755 nan 8.190 nan 0.000 0.441 68 S N 0.701 116.470 115.700 0.116 0.000 2.690 68 S HA 0.778 5.267 4.470 0.033 0.000 0.291 68 S C 1.217 175.917 174.600 0.167 0.000 1.138 68 S CA -0.044 58.213 58.200 0.095 0.000 1.013 68 S CB 1.532 64.761 63.200 0.049 0.000 1.053 68 S HN 2.016 nan 8.310 nan 0.000 0.539 69 A N 1.506 124.445 122.820 0.199 0.000 1.908 69 A HA -0.125 4.214 4.320 0.033 0.000 0.218 69 A C 2.266 179.923 177.584 0.122 0.000 1.181 69 A CA 1.711 53.863 52.037 0.191 0.000 0.627 69 A CB -0.862 18.246 19.000 0.181 0.000 0.818 69 A HN 0.923 nan 8.150 nan 0.000 0.445 70 R N -0.408 120.148 120.500 0.092 0.000 2.092 70 R HA -0.121 4.239 4.340 0.033 0.000 0.231 70 R C 2.055 178.398 176.300 0.072 0.000 1.119 70 R CA 1.544 57.685 56.100 0.069 0.000 0.970 70 R CB -0.231 30.099 30.300 0.049 0.000 0.864 70 R HN 0.702 nan 8.270 nan 0.000 0.440 71 E N 0.175 120.424 120.200 0.081 0.000 2.077 71 E HA -0.200 4.170 4.350 0.033 0.000 0.193 71 E C 1.990 178.661 176.600 0.119 0.000 0.989 71 E CA 1.517 57.966 56.400 0.081 0.000 0.800 71 E CB -0.096 29.655 29.700 0.085 0.000 0.746 71 E HN 0.382 nan 8.360 nan 0.000 0.452 72 I N 0.521 121.194 120.570 0.172 0.000 2.226 72 I HA -0.269 3.920 4.170 0.033 0.000 0.245 72 I C 2.641 178.897 176.117 0.232 0.000 1.100 72 I CA 0.784 62.243 61.300 0.265 0.000 1.374 72 I CB -0.296 37.813 38.000 0.183 0.000 1.057 72 I HN 0.040 nan 8.210 nan 0.000 0.413 73 S N 0.169 115.952 115.700 0.137 0.000 2.370 73 S HA -0.274 4.215 4.470 0.033 0.000 0.226 73 S C 2.077 176.725 174.600 0.079 0.000 1.033 73 S CA 1.983 60.243 58.200 0.100 0.000 1.011 73 S CB -0.218 63.025 63.200 0.071 0.000 0.852 73 S HN 0.506 nan 8.310 nan 0.000 0.457 74 E N 0.006 120.240 120.200 0.055 0.000 2.051 74 E HA -0.096 4.273 4.350 0.033 0.000 0.189 74 E C 1.818 178.402 176.600 -0.027 0.000 0.979 74 E CA 0.901 57.311 56.400 0.016 0.000 0.803 74 E CB -0.167 29.537 29.700 0.006 0.000 0.761 74 E HN 0.425 nan 8.360 nan 0.000 0.451 75 N N -0.177 118.485 118.700 -0.063 0.000 2.120 75 N HA -0.159 4.601 4.740 0.033 0.000 0.188 75 N C 0.800 176.043 175.510 -0.445 0.000 1.024 75 N CA 1.243 54.121 53.050 -0.286 0.000 0.852 75 N CB -0.174 38.065 38.487 -0.413 0.000 1.003 75 N HN 0.310 nan 8.380 nan 0.000 0.424 76 Y N -1.043 119.262 120.300 0.009 0.000 2.507 76 Y HA 0.361 4.931 4.550 0.034 0.000 0.254 76 Y C 1.264 177.165 175.900 0.002 0.000 1.171 76 Y CA -0.172 57.930 58.100 0.004 0.000 1.238 76 Y CB 0.276 38.739 38.460 0.004 0.000 1.148 76 Y HN -0.001 nan 8.280 nan 0.000 0.525 77 G N 1.525 110.376 108.800 0.086 0.000 2.314 77 G HA2 -0.178 3.802 3.960 0.033 0.000 0.292 77 G HA3 -0.178 3.802 3.960 0.033 0.000 0.292 77 G C -0.281 174.657 174.900 0.064 0.000 1.059 77 G CA 0.322 45.454 45.100 0.054 0.000 0.982 77 G HN 0.427 nan 8.290 nan 0.000 0.505 78 V N -3.069 116.892 119.914 0.078 0.000 2.864 78 V HA 0.789 4.928 4.120 0.033 0.000 0.314 78 V C 0.405 176.529 176.094 0.050 0.000 1.073 78 V CA -1.447 60.891 62.300 0.062 0.000 0.956 78 V CB 2.179 34.043 31.823 0.069 0.000 1.023 78 V HN 0.280 nan 8.190 nan 0.000 0.435 79 D N 1.569 121.992 120.400 0.039 0.000 2.450 79 D HA 0.010 4.669 4.640 0.033 0.000 0.247 79 D C 0.717 177.040 176.300 0.037 0.000 1.162 79 D CA 0.044 54.065 54.000 0.034 0.000 0.879 79 D CB 1.608 42.425 40.800 0.029 0.000 1.163 79 D HN 0.689 nan 8.370 nan 0.000 0.472 80 L N 5.028 126.274 121.223 0.037 0.000 2.027 80 L HA -0.091 4.268 4.340 0.033 0.000 0.206 80 L C 2.177 179.068 176.870 0.036 0.000 1.074 80 L CA 1.782 56.646 54.840 0.041 0.000 0.745 80 L CB -0.604 41.479 42.059 0.040 0.000 0.898 80 L HN 0.639 nan 8.230 nan 0.000 0.433 81 E N -0.680 119.537 120.200 0.030 0.000 2.023 81 E HA -0.291 4.079 4.350 0.033 0.000 0.196 81 E C 2.227 178.841 176.600 0.023 0.000 1.003 81 E CA 1.832 58.248 56.400 0.026 0.000 0.809 81 E CB -0.330 29.383 29.700 0.022 0.000 0.755 81 E HN 0.430 nan 8.360 nan 0.000 0.449 82 L N 0.901 122.138 121.223 0.023 0.000 2.046 82 L HA -0.147 4.213 4.340 0.033 0.000 0.208 82 L C 2.374 179.255 176.870 0.018 0.000 1.077 82 L CA 1.395 56.248 54.840 0.022 0.000 0.747 82 L CB -0.569 41.505 42.059 0.026 0.000 0.896 82 L HN 0.302 nan 8.230 nan 0.000 0.432 83 L N -0.520 120.715 121.223 0.021 0.000 2.012 83 L HA -0.255 4.104 4.340 0.033 0.000 0.210 83 L C 2.456 179.327 176.870 0.001 0.000 1.073 83 L CA 1.892 56.739 54.840 0.011 0.000 0.748 83 L CB -0.629 41.443 42.059 0.022 0.000 0.891 83 L HN 0.425 nan 8.230 nan 0.000 0.431 84 Q N -0.885 118.926 119.800 0.018 0.000 2.291 84 Q HA -0.147 4.212 4.340 0.033 0.000 0.205 84 Q C 2.242 178.250 176.000 0.013 0.000 0.970 84 Q CA 0.999 56.816 55.803 0.024 0.000 0.876 84 Q CB -0.041 28.725 28.738 0.046 0.000 0.935 84 Q HN 0.576 nan 8.270 nan 0.000 0.455 85 R N -0.134 120.372 120.500 0.010 0.000 2.075 85 R HA -0.070 4.290 4.340 0.033 0.000 0.232 85 R C 2.261 178.557 176.300 -0.006 0.000 1.126 85 R CA 1.126 57.229 56.100 0.005 0.000 0.963 85 R CB -0.175 30.128 30.300 0.007 0.000 0.858 85 R HN 0.072 nan 8.270 nan 0.000 0.435 86 V N 1.284 121.190 119.914 -0.013 0.000 2.515 86 V HA -0.210 3.929 4.120 0.033 0.000 0.250 86 V C 2.136 178.203 176.094 -0.045 0.000 1.058 86 V CA 1.600 63.885 62.300 -0.025 0.000 1.064 86 V CB -0.446 31.364 31.823 -0.021 0.000 0.675 86 V HN 0.346 nan 8.190 nan 0.000 0.461 87 Q N -0.303 119.462 119.800 -0.058 0.000 2.172 87 Q HA -0.128 4.232 4.340 0.033 0.000 0.200 87 Q C 2.450 178.425 176.000 -0.042 0.000 0.964 87 Q CA 1.153 56.898 55.803 -0.096 0.000 0.855 87 Q CB -0.118 28.527 28.738 -0.154 0.000 0.918 87 Q HN 0.600 nan 8.270 nan 0.000 0.444 88 R N 0.054 120.546 120.500 -0.013 0.000 2.115 88 R HA 0.002 4.362 4.340 0.033 0.000 0.226 88 R C 2.185 178.481 176.300 -0.007 0.000 1.100 88 R CA 0.968 57.069 56.100 0.002 0.000 0.980 88 R CB -0.169 30.136 30.300 0.010 0.000 0.875 88 R HN 0.148 nan 8.270 nan 0.000 0.445 89 A N 1.084 123.894 122.820 -0.016 0.000 1.897 89 A HA -0.107 4.233 4.320 0.033 0.000 0.215 89 A C 2.340 179.910 177.584 -0.024 0.000 1.181 89 A CA 1.517 53.542 52.037 -0.020 0.000 0.620 89 A CB -0.595 18.389 19.000 -0.025 0.000 0.821 89 A HN 0.222 nan 8.150 nan 0.000 0.443 90 V N -2.587 117.308 119.914 -0.033 0.000 2.515 90 V HA 0.261 4.401 4.120 0.033 0.000 0.250 90 V C 1.651 177.731 176.094 -0.023 0.000 1.058 90 V CA 1.068 63.347 62.300 -0.034 0.000 1.064 90 V CB -1.897 29.897 31.823 -0.049 0.000 0.675 90 V HN 1.680 nan 8.190 nan 0.000 0.461 91 G N 0.442 109.233 108.800 -0.015 0.000 2.314 91 G HA2 -0.232 3.747 3.960 0.033 0.000 0.292 91 G HA3 -0.232 3.747 3.960 0.033 0.000 0.292 91 G C 0.218 175.122 174.900 0.006 0.000 1.059 91 G CA 0.840 45.939 45.100 -0.001 0.000 0.982 91 G HN 0.574 nan 8.290 nan 0.000 0.505 92 L N -1.124 120.108 121.223 0.016 0.000 2.362 92 L HA 0.507 4.866 4.340 0.033 0.000 0.204 92 L C 1.682 178.591 176.870 0.066 0.000 1.060 92 L CA 1.059 55.917 54.840 0.031 0.000 0.827 92 L CB -0.014 42.059 42.059 0.023 0.000 1.027 92 L HN 0.542 nan 8.230 nan 0.000 0.474 93 A N -0.002 122.884 122.820 0.109 0.000 2.337 93 A HA 0.536 4.876 4.320 0.033 0.000 0.329 93 A C -0.449 177.202 177.584 0.111 0.000 1.146 93 A CA -0.597 51.522 52.037 0.137 0.000 0.800 93 A CB 0.843 19.989 19.000 0.244 0.000 1.220 93 A HN 0.024 nan 8.150 nan 0.000 0.472 94 R N 1.027 121.566 120.500 0.064 0.000 2.507 94 R HA 0.179 4.538 4.340 0.033 0.000 0.341 94 R C -0.624 175.704 176.300 0.046 0.000 0.960 94 R CA 0.327 56.452 56.100 0.042 0.000 1.032 94 R CB -0.158 30.152 30.300 0.017 0.000 0.933 94 R HN 0.516 nan 8.270 nan 0.000 0.418 95 V N 3.093 123.048 119.914 0.069 0.000 2.841 95 V HA 0.416 4.555 4.120 0.033 0.000 0.310 95 V C -0.722 175.410 176.094 0.063 0.000 1.090 95 V CA -0.421 61.932 62.300 0.089 0.000 0.930 95 V CB 2.337 34.299 31.823 0.232 0.000 1.014 95 V HN 0.751 nan 8.190 nan 0.000 0.425 96 D N 3.274 123.704 120.400 0.050 0.000 4.260 96 D HA 0.131 4.790 4.640 0.033 0.000 0.183 96 D C -1.317 175.001 176.300 0.030 0.000 1.037 96 D CA -0.070 53.956 54.000 0.042 0.000 0.736 96 D CB 0.185 41.003 40.800 0.030 0.000 1.647 96 D HN 0.669 nan 8.370 nan 0.000 0.561 97 D N 0.335 120.752 120.400 0.027 0.000 2.602 97 D HA 0.297 4.956 4.640 0.033 0.000 0.245 97 D C -1.941 174.373 176.300 0.023 0.000 1.325 97 D CA -1.612 52.397 54.000 0.015 0.000 0.952 97 D CB 2.374 43.172 40.800 -0.004 0.000 1.317 97 D HN -0.264 nan 8.370 nan 0.000 0.577 98 P HA -0.062 nan 4.420 nan 0.000 0.220 98 P C 0.188 177.509 177.300 0.036 0.000 1.144 98 P CA 0.994 64.122 63.100 0.047 0.000 0.800 98 P CB 0.379 32.103 31.700 0.040 0.000 0.772 99 D N -1.832 118.576 120.400 0.014 0.000 2.398 99 D HA 0.147 4.806 4.640 0.033 0.000 0.210 99 D C 0.573 176.864 176.300 -0.015 0.000 1.094 99 D CA -0.013 53.990 54.000 0.006 0.000 0.839 99 D CB 0.187 40.990 40.800 0.005 0.000 0.963 99 D HN 0.042 nan 8.370 nan 0.000 0.506 100 A N 1.350 124.146 122.820 -0.040 0.000 2.438 100 A HA 0.247 4.586 4.320 0.033 0.000 0.280 100 A C 0.662 178.182 177.584 -0.108 0.000 1.160 100 A CA -0.233 51.758 52.037 -0.077 0.000 0.821 100 A CB 0.182 19.122 19.000 -0.100 0.000 1.101 100 A HN -0.027 nan 8.150 nan 0.000 0.515 101 V N 4.720 124.594 119.914 -0.067 0.000 2.157 101 V HA 0.088 4.228 4.120 0.033 0.000 0.241 101 V C 0.967 177.024 176.094 -0.062 0.000 1.349 101 V CA 0.981 63.263 62.300 -0.030 0.000 1.319 101 V CB -0.548 31.279 31.823 0.006 0.000 1.421 101 V HN 0.993 nan 8.190 nan 0.000 0.501 102 V N -0.766 119.073 119.914 -0.125 0.000 3.329 102 V HA 0.427 4.566 4.120 0.033 0.000 0.317 102 V C 0.177 176.314 176.094 0.070 0.000 1.495 102 V CA -0.235 62.000 62.300 -0.108 0.000 1.105 102 V CB -0.198 31.508 31.823 -0.195 0.000 0.985 102 V HN 0.627 nan 8.190 nan 0.000 0.475 103 H N 1.326 120.556 119.070 0.266 0.000 2.481 103 H HA 0.631 5.208 4.556 0.034 0.000 0.333 103 H C 0.035 175.417 175.328 0.090 0.000 1.066 103 H CA -0.915 55.236 56.048 0.172 0.000 1.209 103 H CB 1.612 31.425 29.762 0.084 0.000 1.445 103 H HN 0.274 nan 8.280 nan 0.000 0.488 104 M N 2.531 122.158 119.600 0.044 0.000 2.248 104 M HA -0.056 4.443 4.480 0.033 0.000 0.343 104 M C 2.008 178.238 176.300 -0.116 0.000 1.243 104 M CA 0.350 55.481 55.300 -0.281 0.000 1.025 104 M CB 0.948 33.407 32.600 -0.235 0.000 1.759 104 M HN 0.516 nan 8.290 nan 0.000 0.452 105 R N 2.634 123.052 120.500 -0.137 0.000 2.103 105 R HA -0.192 4.168 4.340 0.033 0.000 0.242 105 R C 1.747 178.015 176.300 -0.053 0.000 1.142 105 R CA 2.313 58.392 56.100 -0.036 0.000 0.960 105 R CB -0.386 29.906 30.300 -0.013 0.000 0.858 105 R HN 0.901 nan 8.270 nan 0.000 0.439 106 A N 0.675 123.449 122.820 -0.078 0.000 1.968 106 A HA -0.114 4.226 4.320 0.033 0.000 0.217 106 A C 1.641 179.168 177.584 -0.095 0.000 1.169 106 A CA 1.424 53.413 52.037 -0.080 0.000 0.638 106 A CB -0.247 18.715 19.000 -0.063 0.000 0.812 106 A HN 0.272 nan 8.150 nan 0.000 0.446 107 D N 0.002 120.350 120.400 -0.086 0.000 2.144 107 D HA -0.078 4.582 4.640 0.033 0.000 0.199 107 D C 2.038 178.265 176.300 -0.121 0.000 0.984 107 D CA 1.427 55.374 54.000 -0.088 0.000 0.834 107 D CB -0.580 40.182 40.800 -0.063 0.000 0.955 107 D HN 0.429 nan 8.370 nan 0.000 0.465 108 G N 0.809 109.544 108.800 -0.109 0.000 2.402 108 G HA2 -0.237 3.742 3.960 0.033 0.000 0.216 108 G HA3 -0.237 3.742 3.960 0.033 0.000 0.216 108 G C 1.493 176.248 174.900 -0.242 0.000 1.162 108 G CA 0.394 45.419 45.100 -0.126 0.000 0.777 108 G HN 0.288 nan 8.290 nan 0.000 0.539 109 E N 0.628 120.624 120.200 -0.340 0.000 2.150 109 E HA -0.002 4.367 4.350 0.033 0.000 0.193 109 E C 2.868 179.298 176.600 -0.284 0.000 0.985 109 E CA 0.640 56.726 56.400 -0.523 0.000 0.814 109 E CB -0.146 29.280 29.700 -0.457 0.000 0.752 109 E HN 0.415 nan 8.360 nan 0.000 0.466 110 A N 1.548 124.262 122.820 -0.176 0.000 1.933 110 A HA -0.073 4.266 4.320 0.033 0.000 0.218 110 A C 2.381 179.916 177.584 -0.081 0.000 1.175 110 A CA 1.566 53.542 52.037 -0.102 0.000 0.628 110 A CB -0.490 18.463 19.000 -0.077 0.000 0.814 110 A HN 0.284 nan 8.150 nan 0.000 0.444 111 A N -0.422 122.335 122.820 -0.105 0.000 2.014 111 A HA 0.309 4.649 4.320 0.033 0.000 0.218 111 A C 2.313 179.864 177.584 -0.054 0.000 1.163 111 A CA 1.511 53.502 52.037 -0.077 0.000 0.652 111 A CB -0.697 18.239 19.000 -0.106 0.000 0.808 111 A HN 0.993 nan 8.150 nan 0.000 0.449 112 A N -0.191 122.571 122.820 -0.096 0.000 2.119 112 A HA -0.052 4.288 4.320 0.033 0.000 0.217 112 A C 2.098 179.665 177.584 -0.029 0.000 1.153 112 A CA 1.079 53.076 52.037 -0.066 0.000 0.692 112 A CB -0.351 18.567 19.000 -0.137 0.000 0.799 112 A HN 0.546 nan 8.150 nan 0.000 0.458 113 R N -0.613 119.873 120.500 -0.024 0.000 2.193 113 R HA 0.105 4.464 4.340 0.033 0.000 0.213 113 R C 2.323 178.682 176.300 0.099 0.000 1.055 113 R CA 0.791 56.896 56.100 0.007 0.000 0.995 113 R CB -0.281 30.035 30.300 0.026 0.000 0.893 113 R HN 0.475 nan 8.270 nan 0.000 0.459 114 A N 1.248 124.157 122.820 0.148 0.000 1.902 114 A HA -0.270 4.070 4.320 0.033 0.000 0.217 114 A C 2.119 179.826 177.584 0.205 0.000 1.181 114 A CA 1.540 53.728 52.037 0.251 0.000 0.623 114 A CB -0.448 18.620 19.000 0.112 0.000 0.818 114 A HN 0.269 nan 8.150 nan 0.000 0.443 115 Q N -0.086 119.770 119.800 0.092 0.000 2.173 115 Q HA -0.274 4.086 4.340 0.033 0.000 0.208 115 Q C 2.034 178.054 176.000 0.033 0.000 0.989 115 Q CA 2.407 58.245 55.803 0.057 0.000 0.872 115 Q CB -0.291 28.467 28.738 0.034 0.000 0.909 115 Q HN 0.534 nan 8.270 nan 0.000 0.420 116 R N -0.673 119.811 120.500 -0.027 0.000 2.092 116 R HA -0.062 4.297 4.340 0.033 0.000 0.231 116 R C 1.732 177.928 176.300 -0.174 0.000 1.119 116 R CA 1.730 57.742 56.100 -0.147 0.000 0.970 116 R CB -0.645 29.488 30.300 -0.279 0.000 0.864 116 R HN 0.433 nan 8.270 nan 0.000 0.440 117 F N -0.722 119.227 119.950 -0.002 0.000 2.186 117 F HA -0.129 4.411 4.527 0.021 0.000 0.299 117 F C 2.225 178.024 175.800 -0.001 0.000 1.090 117 F CA 1.072 59.071 58.000 -0.002 0.000 1.307 117 F CB -0.353 38.642 39.000 -0.008 0.000 1.019 117 F HN -0.163 nan 8.300 nan 0.000 0.489 118 V N -0.203 119.815 119.914 0.173 0.000 2.427 118 V HA -0.247 3.892 4.120 0.033 0.000 0.248 118 V C 1.955 178.082 176.094 0.056 0.000 1.051 118 V CA 1.759 64.116 62.300 0.095 0.000 1.048 118 V CB -0.618 31.248 31.823 0.072 0.000 0.666 118 V HN 0.338 nan 8.190 nan 0.000 0.456 119 E N -0.107 120.113 120.200 0.034 0.000 2.409 119 E HA -0.055 4.314 4.350 0.033 0.000 0.198 119 E C 1.638 178.242 176.600 0.007 0.000 1.024 119 E CA 0.602 57.009 56.400 0.010 0.000 0.861 119 E CB -0.023 29.671 29.700 -0.010 0.000 0.788 119 E HN 0.539 nan 8.360 nan 0.000 0.521 120 L N -0.569 120.664 121.223 0.018 0.000 2.653 120 L HA 0.203 4.563 4.340 0.033 0.000 0.231 120 L C 1.264 178.157 176.870 0.039 0.000 1.153 120 L CA 0.227 55.080 54.840 0.022 0.000 0.933 120 L CB 0.355 42.426 42.059 0.021 0.000 1.175 120 L HN 0.238 nan 8.230 nan 0.000 0.473 121 G N -0.024 108.800 108.800 0.040 0.000 2.194 121 G HA2 -0.246 3.734 3.960 0.033 0.000 0.236 121 G HA3 -0.246 3.734 3.960 0.033 0.000 0.236 121 G C 0.294 175.220 174.900 0.043 0.000 0.987 121 G CA -0.404 44.718 45.100 0.036 0.000 0.635 121 G HN 0.185 nan 8.290 nan 0.000 0.520 122 L N 1.238 122.498 121.223 0.063 0.000 2.456 122 L HA 0.226 4.586 4.340 0.033 0.000 0.272 122 L C 1.061 177.959 176.870 0.046 0.000 1.189 122 L CA -0.477 54.399 54.840 0.060 0.000 0.846 122 L CB 0.481 42.595 42.059 0.092 0.000 1.111 122 L HN 0.257 nan 8.230 nan 0.000 0.475 123 N N 4.353 123.069 118.700 0.027 0.000 2.468 123 N HA 0.049 4.809 4.740 0.033 0.000 0.265 123 N C -1.605 173.916 175.510 0.019 0.000 1.199 123 N CA -1.206 51.856 53.050 0.019 0.000 0.928 123 N CB 1.435 39.928 38.487 0.010 0.000 1.059 123 N HN 0.382 nan 8.380 nan 0.000 0.467 124 P HA -0.094 nan 4.420 nan 0.000 0.220 124 P C 0.115 177.419 177.300 0.008 0.000 1.148 124 P CA 1.241 64.353 63.100 0.021 0.000 0.803 124 P CB 0.390 32.103 31.700 0.022 0.000 0.782 125 D N -0.789 119.614 120.400 0.004 0.000 2.149 125 D HA -0.121 4.538 4.640 0.033 0.000 0.201 125 D C 2.351 178.644 176.300 -0.011 0.000 0.972 125 D CA 0.997 54.995 54.000 -0.002 0.000 0.835 125 D CB -0.287 40.512 40.800 -0.001 0.000 0.966 125 D HN 0.135 nan 8.370 nan 0.000 0.476 126 Q N 0.221 120.013 119.800 -0.013 0.000 2.083 126 Q HA -0.042 4.317 4.340 0.033 0.000 0.198 126 Q C 2.473 178.447 176.000 -0.044 0.000 0.969 126 Q CA 0.573 56.361 55.803 -0.026 0.000 0.838 126 Q CB -0.430 28.296 28.738 -0.022 0.000 0.900 126 Q HN 0.241 nan 8.270 nan 0.000 0.436 127 V N 0.921 120.811 119.914 -0.039 0.000 2.252 127 V HA -0.246 3.893 4.120 0.033 0.000 0.249 127 V C 2.533 178.586 176.094 -0.068 0.000 1.056 127 V CA 1.671 63.931 62.300 -0.067 0.000 1.022 127 V CB -0.732 31.082 31.823 -0.015 0.000 0.641 127 V HN 0.108 nan 8.190 nan 0.000 0.445 128 V N -0.301 119.592 119.914 -0.036 0.000 2.392 128 V HA -0.251 3.889 4.120 0.033 0.000 0.249 128 V C 2.345 178.416 176.094 -0.039 0.000 1.059 128 V CA 2.163 64.445 62.300 -0.031 0.000 1.051 128 V CB -0.593 31.221 31.823 -0.015 0.000 0.658 128 V HN 0.555 nan 8.190 nan 0.000 0.455 129 L N -0.063 121.137 121.223 -0.039 0.000 2.056 129 L HA -0.082 4.278 4.340 0.033 0.000 0.207 129 L C 2.344 179.182 176.870 -0.054 0.000 1.078 129 L CA 1.851 56.668 54.840 -0.039 0.000 0.749 129 L CB -0.540 41.500 42.059 -0.033 0.000 0.901 129 L HN 0.124 nan 8.230 nan 0.000 0.433 130 V N -0.803 119.064 119.914 -0.078 0.000 2.343 130 V HA -0.282 3.857 4.120 0.033 0.000 0.247 130 V C 2.550 178.584 176.094 -0.100 0.000 1.051 130 V CA 1.685 63.923 62.300 -0.103 0.000 1.036 130 V CB -0.674 31.055 31.823 -0.156 0.000 0.654 130 V HN 0.389 nan 8.190 nan 0.000 0.451 131 V N -0.028 119.827 119.914 -0.098 0.000 2.332 131 V HA -0.322 3.817 4.120 0.033 0.000 0.248 131 V C 2.526 178.588 176.094 -0.054 0.000 1.055 131 V CA 2.512 64.764 62.300 -0.080 0.000 1.038 131 V CB -0.877 30.907 31.823 -0.066 0.000 0.651 131 V HN 0.468 nan 8.190 nan 0.000 0.450 132 R N -0.187 120.288 120.500 -0.043 0.000 2.081 132 R HA -0.132 4.227 4.340 0.033 0.000 0.235 132 R C 2.206 178.494 176.300 -0.020 0.000 1.131 132 R CA 1.687 57.771 56.100 -0.027 0.000 0.960 132 R CB -0.274 30.013 30.300 -0.021 0.000 0.856 132 R HN 0.438 nan 8.270 nan 0.000 0.436 133 V N 1.087 120.983 119.914 -0.029 0.000 2.358 133 V HA -0.230 3.910 4.120 0.033 0.000 0.246 133 V C 2.344 178.426 176.094 -0.020 0.000 1.047 133 V CA 1.558 63.844 62.300 -0.023 0.000 1.035 133 V CB -0.414 31.387 31.823 -0.036 0.000 0.658 133 V HN 0.319 nan 8.190 nan 0.000 0.452 134 L N 0.268 121.468 121.223 -0.039 0.000 2.017 134 L HA -0.177 4.183 4.340 0.033 0.000 0.208 134 L C 2.747 179.606 176.870 -0.017 0.000 1.073 134 L CA 1.722 56.539 54.840 -0.038 0.000 0.745 134 L CB -0.770 41.250 42.059 -0.065 0.000 0.894 134 L HN 0.361 nan 8.230 nan 0.000 0.432 135 A N -0.418 122.390 122.820 -0.020 0.000 1.972 135 A HA -0.263 4.076 4.320 0.033 0.000 0.219 135 A C 2.157 179.744 177.584 0.006 0.000 1.169 135 A CA 1.984 54.013 52.037 -0.014 0.000 0.635 135 A CB -0.426 18.562 19.000 -0.021 0.000 0.810 135 A HN 0.428 nan 8.150 nan 0.000 0.446 136 E N -0.243 119.976 120.200 0.031 0.000 2.046 136 E HA -0.009 4.360 4.350 0.033 0.000 0.190 136 E C 2.039 178.764 176.600 0.209 0.000 0.982 136 E CA 1.492 57.951 56.400 0.098 0.000 0.800 136 E CB -0.704 29.050 29.700 0.090 0.000 0.756 136 E HN 0.379 nan 8.360 nan 0.000 0.449 137 G N 0.473 109.344 108.800 0.118 0.000 2.408 137 G HA2 -0.185 3.794 3.960 0.033 0.000 0.217 137 G HA3 -0.185 3.794 3.960 0.033 0.000 0.217 137 G C 1.529 176.493 174.900 0.107 0.000 1.150 137 G CA 0.757 45.922 45.100 0.109 0.000 0.776 137 G HN 0.267 nan 8.290 nan 0.000 0.542 138 L N 1.554 122.810 121.223 0.054 0.000 2.240 138 L HA -0.026 4.333 4.340 0.033 0.000 0.211 138 L C 3.119 180.000 176.870 0.018 0.000 1.106 138 L CA 1.281 56.139 54.840 0.029 0.000 0.793 138 L CB -0.306 41.755 42.059 0.003 0.000 0.927 138 L HN 0.400 nan 8.230 nan 0.000 0.446 139 S N -2.019 113.676 115.700 -0.008 0.000 2.481 139 S HA -0.138 4.352 4.470 0.033 0.000 0.231 139 S C 1.552 176.057 174.600 -0.158 0.000 0.996 139 S CA 0.552 58.698 58.200 -0.090 0.000 0.942 139 S CB -0.396 62.719 63.200 -0.142 0.000 0.768 139 S HN 0.489 nan 8.310 nan 0.000 0.520 140 H N 1.383 120.451 119.070 -0.003 0.000 2.431 140 H HA 0.445 5.019 4.556 0.031 0.000 0.295 140 H C 2.456 177.787 175.328 0.005 0.000 1.038 140 H CA 0.991 57.038 56.048 -0.000 0.000 1.360 140 H CB -0.280 29.480 29.762 -0.004 0.000 1.433 140 H HN 0.529 nan 8.280 nan 0.000 0.536 141 A N 0.928 123.820 122.820 0.119 0.000 2.015 141 A HA -0.046 4.294 4.320 0.033 0.000 0.219 141 A C 2.428 180.039 177.584 0.046 0.000 1.163 141 A CA 1.216 53.295 52.037 0.069 0.000 0.646 141 A CB -0.853 18.176 19.000 0.049 0.000 0.806 141 A HN 0.454 nan 8.150 nan 0.000 0.448 142 A N 0.097 122.933 122.820 0.027 0.000 1.883 142 A HA -0.204 4.135 4.320 0.033 0.000 0.217 142 A C 1.907 179.505 177.584 0.023 0.000 1.186 142 A CA 1.816 53.861 52.037 0.013 0.000 0.624 142 A CB -0.498 18.496 19.000 -0.010 0.000 0.822 142 A HN 0.607 nan 8.150 nan 0.000 0.444 143 E N -0.494 119.718 120.200 0.020 0.000 2.152 143 E HA 0.044 4.414 4.350 0.033 0.000 0.192 143 E C 2.201 178.846 176.600 0.075 0.000 0.983 143 E CA 0.734 57.155 56.400 0.035 0.000 0.818 143 E CB -0.224 29.482 29.700 0.011 0.000 0.758 143 E HN 0.617 nan 8.360 nan 0.000 0.467 144 A N 0.649 123.516 122.820 0.078 0.000 1.930 144 A HA -0.160 4.180 4.320 0.033 0.000 0.217 144 A C 2.082 179.723 177.584 0.095 0.000 1.175 144 A CA 1.152 53.249 52.037 0.100 0.000 0.627 144 A CB -0.325 18.723 19.000 0.080 0.000 0.815 144 A HN 0.150 nan 8.150 nan 0.000 0.443 145 M N -1.596 118.042 119.600 0.063 0.000 2.200 145 M HA -0.073 4.427 4.480 0.033 0.000 0.265 145 M C 2.378 178.704 176.300 0.045 0.000 1.066 145 M CA 1.323 56.649 55.300 0.042 0.000 1.127 145 M CB -0.190 32.427 32.600 0.027 0.000 1.379 145 M HN 0.420 nan 8.290 nan 0.000 0.420 146 R N -0.555 119.983 120.500 0.064 0.000 2.070 146 R HA -0.204 4.155 4.340 0.033 0.000 0.233 146 R C 2.263 178.625 176.300 0.103 0.000 1.137 146 R CA 1.808 57.949 56.100 0.069 0.000 0.945 146 R CB -0.369 29.973 30.300 0.070 0.000 0.845 146 R HN 0.341 nan 8.270 nan 0.000 0.430 147 Y N 1.288 121.591 120.300 0.004 0.000 2.293 147 Y HA -0.137 4.433 4.550 0.032 0.000 0.291 147 Y C 2.082 177.984 175.900 0.004 0.000 1.137 147 Y CA 1.854 59.957 58.100 0.005 0.000 1.202 147 Y CB -0.396 38.068 38.460 0.006 0.000 0.990 147 Y HN 0.029 nan 8.280 nan 0.000 0.537 148 T N 0.498 115.003 114.554 -0.082 0.000 2.684 148 T HA -0.210 4.160 4.350 0.033 0.000 0.267 148 T C 2.137 176.745 174.700 -0.154 0.000 1.036 148 T CA 1.704 63.711 62.100 -0.155 0.000 1.148 148 T CB -0.764 68.078 68.868 -0.044 0.000 0.863 148 T HN 0.455 nan 8.240 nan 0.000 0.436 149 A N 0.942 123.712 122.820 -0.082 0.000 1.929 149 A HA 0.123 4.463 4.320 0.033 0.000 0.216 149 A C 2.320 179.858 177.584 -0.076 0.000 1.176 149 A CA 0.921 52.921 52.037 -0.063 0.000 0.628 149 A CB -0.766 18.218 19.000 -0.026 0.000 0.816 149 A HN 0.452 nan 8.150 nan 0.000 0.444 150 L N -0.705 120.472 121.223 -0.077 0.000 2.083 150 L HA -0.207 4.153 4.340 0.033 0.000 0.209 150 L C 2.645 179.442 176.870 -0.122 0.000 1.083 150 L CA 1.777 56.580 54.840 -0.061 0.000 0.752 150 L CB -0.456 41.611 42.059 0.012 0.000 0.899 150 L HN 0.569 nan 8.230 nan 0.000 0.433 151 E N 0.293 120.331 120.200 -0.269 0.000 2.118 151 E HA -0.247 4.122 4.350 0.033 0.000 0.195 151 E C 2.115 178.622 176.600 -0.155 0.000 0.992 151 E CA 1.198 57.428 56.400 -0.283 0.000 0.804 151 E CB 0.053 29.460 29.700 -0.488 0.000 0.741 151 E HN 0.491 nan 8.360 nan 0.000 0.458 152 A N 0.787 123.528 122.820 -0.131 0.000 2.067 152 A HA -0.033 4.306 4.320 0.033 0.000 0.217 152 A C 1.944 179.492 177.584 -0.060 0.000 1.156 152 A CA 0.960 52.947 52.037 -0.084 0.000 0.683 152 A CB -0.335 18.623 19.000 -0.071 0.000 0.808 152 A HN 0.464 nan 8.150 nan 0.000 0.455 153 I N -5.168 115.368 120.570 -0.057 0.000 4.081 153 I HA 0.376 4.565 4.170 0.033 0.000 0.333 153 I C -0.251 175.844 176.117 -0.036 0.000 1.413 153 I CA -0.366 60.910 61.300 -0.042 0.000 1.110 153 I CB 0.430 38.411 38.000 -0.033 0.000 1.082 153 I HN -0.099 nan 8.210 nan 0.000 0.402 154 M N 2.249 121.826 119.600 -0.038 0.000 2.088 154 M HA 0.508 5.008 4.480 0.033 0.000 0.346 154 M C -0.071 176.214 176.300 -0.025 0.000 1.111 154 M CA 0.241 55.526 55.300 -0.025 0.000 1.017 154 M CB 1.457 34.050 32.600 -0.013 0.000 1.568 154 M HN 0.288 nan 8.290 nan 0.000 0.445 155 R N 2.084 122.570 120.500 -0.023 0.000 3.139 155 R HA 0.558 4.917 4.340 0.033 0.000 0.218 155 R C -0.967 175.324 176.300 -0.015 0.000 1.637 155 R CA -0.986 55.102 56.100 -0.021 0.000 0.971 155 R CB -0.160 30.124 30.300 -0.026 0.000 2.211 155 R HN 0.354 nan 8.270 nan 0.000 0.535 156 P HA -0.077 nan 4.420 nan 0.000 0.205 156 P C 0.045 177.340 177.300 -0.009 0.000 1.164 156 P CA 1.179 64.273 63.100 -0.010 0.000 0.938 156 P CB -0.032 31.660 31.700 -0.012 0.000 0.777 157 G N -1.859 106.934 108.800 -0.011 0.000 4.904 157 G HA2 0.531 4.511 3.960 0.033 0.000 0.265 157 G HA3 0.531 4.511 3.960 0.033 0.000 0.265 157 G C -0.367 174.524 174.900 -0.014 0.000 1.227 157 G CA 0.118 45.212 45.100 -0.010 0.000 0.926 157 G HN 0.478 nan 8.290 nan 0.000 0.581 158 A N 1.303 124.112 122.820 -0.018 0.000 2.477 158 A HA 0.609 4.948 4.320 0.033 0.000 0.246 158 A C 1.203 178.773 177.584 -0.024 0.000 1.078 158 A CA 0.438 52.460 52.037 -0.027 0.000 0.770 158 A CB 0.097 19.077 19.000 -0.033 0.000 1.011 158 A HN 0.870 nan 8.150 nan 0.000 0.494 159 T N 0.349 114.885 114.554 -0.031 0.000 2.726 159 T HA 0.211 4.581 4.350 0.033 0.000 0.294 159 T C 0.896 175.580 174.700 -0.026 0.000 1.013 159 T CA 0.355 62.440 62.100 -0.025 0.000 0.996 159 T CB 0.363 69.214 68.868 -0.029 0.000 1.016 159 T HN 0.676 nan 8.240 nan 0.000 0.529 160 E N -0.353 119.840 120.200 -0.012 0.000 2.097 160 E HA -0.135 4.235 4.350 0.033 0.000 0.196 160 E C 1.920 178.508 176.600 -0.019 0.000 1.000 160 E CA 0.996 57.396 56.400 -0.000 0.000 0.804 160 E CB -0.279 29.433 29.700 0.021 0.000 0.740 160 E HN 0.522 nan 8.360 nan 0.000 0.454 161 L N 1.558 122.754 121.223 -0.045 0.000 2.046 161 L HA -0.181 4.179 4.340 0.033 0.000 0.208 161 L C 1.468 178.213 176.870 -0.208 0.000 1.077 161 L CA 1.950 56.715 54.840 -0.124 0.000 0.747 161 L CB -0.365 41.618 42.059 -0.127 0.000 0.896 161 L HN -0.050 nan 8.230 nan 0.000 0.432 162 D N -0.278 120.035 120.400 -0.145 0.000 2.116 162 D HA -0.220 4.440 4.640 0.033 0.000 0.193 162 D C 2.233 178.461 176.300 -0.121 0.000 0.998 162 D CA 2.046 55.962 54.000 -0.138 0.000 0.836 162 D CB -0.190 40.558 40.800 -0.088 0.000 0.951 162 D HN 0.454 nan 8.370 nan 0.000 0.449 163 I N 0.598 121.121 120.570 -0.079 0.000 2.179 163 I HA -0.243 3.946 4.170 0.033 0.000 0.242 163 I C 2.416 178.506 176.117 -0.045 0.000 1.088 163 I CA 1.117 62.389 61.300 -0.047 0.000 1.357 163 I CB -0.278 37.712 38.000 -0.016 0.000 1.051 163 I HN -0.053 nan 8.210 nan 0.000 0.409 164 A N 0.672 123.462 122.820 -0.051 0.000 1.933 164 A HA -0.203 4.136 4.320 0.033 0.000 0.218 164 A C 2.337 179.864 177.584 -0.096 0.000 1.175 164 A CA 1.586 53.629 52.037 0.009 0.000 0.628 164 A CB -0.405 18.666 19.000 0.119 0.000 0.814 164 A HN 0.325 nan 8.150 nan 0.000 0.444 165 K N -1.008 119.179 120.400 -0.355 0.000 2.062 165 K HA -0.051 4.289 4.320 0.033 0.000 0.205 165 K C 2.159 178.677 176.600 -0.137 0.000 1.051 165 K CA 0.994 57.040 56.287 -0.402 0.000 0.941 165 K CB -0.378 31.806 32.500 -0.526 0.000 0.719 165 K HN 0.454 nan 8.250 nan 0.000 0.440 166 G N 0.404 109.139 108.800 -0.108 0.000 2.408 166 G HA2 -0.239 3.740 3.960 0.033 0.000 0.217 166 G HA3 -0.239 3.740 3.960 0.033 0.000 0.217 166 G C 1.527 176.416 174.900 -0.019 0.000 1.150 166 G CA 0.869 45.935 45.100 -0.055 0.000 0.776 166 G HN 0.266 nan 8.290 nan 0.000 0.542 167 S N -0.340 115.358 115.700 -0.004 0.000 2.355 167 S HA -0.153 4.336 4.470 0.033 0.000 0.222 167 S C 2.327 176.956 174.600 0.048 0.000 1.031 167 S CA 1.842 60.055 58.200 0.023 0.000 0.993 167 S CB -0.325 62.898 63.200 0.039 0.000 0.859 167 S HN 0.531 nan 8.310 nan 0.000 0.453 168 Q N 0.101 119.959 119.800 0.096 0.000 2.084 168 Q HA -0.071 4.288 4.340 0.033 0.000 0.202 168 Q C 2.189 178.244 176.000 0.091 0.000 0.978 168 Q CA 1.431 57.318 55.803 0.140 0.000 0.844 168 Q CB -0.440 28.480 28.738 0.303 0.000 0.898 168 Q HN 0.661 nan 8.270 nan 0.000 0.426 169 A N 0.644 123.504 122.820 0.066 0.000 1.877 169 A HA -0.172 4.168 4.320 0.033 0.000 0.216 169 A C 1.961 179.558 177.584 0.022 0.000 1.186 169 A CA 1.284 53.347 52.037 0.042 0.000 0.620 169 A CB -0.668 18.343 19.000 0.020 0.000 0.822 169 A HN 0.461 nan 8.150 nan 0.000 0.443 170 L N -0.345 120.885 121.223 0.011 0.000 2.044 170 L HA -0.058 4.302 4.340 0.033 0.000 0.205 170 L C 2.404 179.273 176.870 -0.002 0.000 1.075 170 L CA 1.591 56.430 54.840 -0.000 0.000 0.747 170 L CB -0.322 41.731 42.059 -0.009 0.000 0.903 170 L HN 0.147 nan 8.230 nan 0.000 0.435 171 V N -0.909 119.004 119.914 -0.002 0.000 2.392 171 V HA -0.279 3.861 4.120 0.033 0.000 0.249 171 V C 2.572 178.654 176.094 -0.020 0.000 1.059 171 V CA 1.830 64.121 62.300 -0.014 0.000 1.051 171 V CB -0.703 31.107 31.823 -0.022 0.000 0.658 171 V HN 0.482 nan 8.190 nan 0.000 0.455 172 S N -0.393 115.302 115.700 -0.009 0.000 2.370 172 S HA -0.288 4.201 4.470 0.033 0.000 0.226 172 S C 1.979 176.579 174.600 0.000 0.000 1.033 172 S CA 1.770 59.967 58.200 -0.004 0.000 1.011 172 S CB -0.276 62.938 63.200 0.024 0.000 0.852 172 S HN 0.724 nan 8.310 nan 0.000 0.457 173 Q N 0.020 119.821 119.800 0.003 0.000 2.212 173 Q HA 0.185 4.545 4.340 0.033 0.000 0.199 173 Q C 2.043 178.042 176.000 -0.001 0.000 0.950 173 Q CA 0.756 56.561 55.803 0.003 0.000 0.863 173 Q CB -0.126 28.613 28.738 0.003 0.000 0.944 173 Q HN 0.482 nan 8.270 nan 0.000 0.465 174 I N -0.141 120.426 120.570 -0.005 0.000 2.333 174 I HA -0.211 3.979 4.170 0.033 0.000 0.246 174 I C 2.092 178.205 176.117 -0.006 0.000 1.106 174 I CA 0.581 61.877 61.300 -0.006 0.000 1.411 174 I CB -0.036 37.958 38.000 -0.008 0.000 1.082 174 I HN 0.027 nan 8.210 nan 0.000 0.420 175 V N 1.894 121.801 119.914 -0.012 0.000 2.282 175 V HA -0.197 3.943 4.120 0.033 0.000 0.249 175 V C -0.428 175.662 176.094 -0.006 0.000 1.057 175 V CA 2.169 64.461 62.300 -0.014 0.000 1.032 175 V CB -1.815 29.991 31.823 -0.029 0.000 0.645 175 V HN 0.339 nan 8.190 nan 0.000 0.447 176 P HA -0.085 nan 4.420 nan 0.000 0.225 176 P C 1.520 178.823 177.300 0.006 0.000 1.148 176 P CA 1.240 64.341 63.100 0.002 0.000 0.779 176 P CB -0.014 31.688 31.700 0.004 0.000 0.780 177 L N -2.224 119.002 121.223 0.005 0.000 2.221 177 L HA 0.040 4.399 4.340 0.033 0.000 0.202 177 L C 2.341 179.217 176.870 0.011 0.000 1.074 177 L CA 0.453 55.298 54.840 0.008 0.000 0.795 177 L CB -0.851 41.212 42.059 0.006 0.000 0.960 177 L HN -0.113 nan 8.230 nan 0.000 0.458 178 L N 0.256 121.484 121.223 0.008 0.000 2.043 178 L HA -0.184 4.175 4.340 0.033 0.000 0.212 178 L C 2.633 179.513 176.870 0.017 0.000 1.075 178 L CA 1.598 56.444 54.840 0.010 0.000 0.752 178 L CB -1.096 40.966 42.059 0.004 0.000 0.891 178 L HN 0.356 nan 8.230 nan 0.000 0.432 179 G N 0.724 109.534 108.800 0.016 0.000 2.552 179 G HA2 -0.224 3.755 3.960 0.033 0.000 0.216 179 G HA3 -0.224 3.755 3.960 0.033 0.000 0.216 179 G C -0.648 174.274 174.900 0.038 0.000 1.240 179 G CA 0.966 46.080 45.100 0.024 0.000 0.796 179 G HN 0.329 nan 8.290 nan 0.000 0.568 180 P HA -0.027 nan 4.420 nan 0.000 0.230 180 P C 1.736 179.067 177.300 0.051 0.000 1.158 180 P CA 1.004 64.131 63.100 0.046 0.000 0.769 180 P CB 0.031 31.749 31.700 0.030 0.000 0.807 181 M N 0.049 119.674 119.600 0.041 0.000 2.081 181 M HA -0.034 4.465 4.480 0.033 0.000 0.261 181 M C 2.138 178.469 176.300 0.051 0.000 1.075 181 M CA 1.633 56.957 55.300 0.040 0.000 1.133 181 M CB -1.225 31.391 32.600 0.027 0.000 1.330 181 M HN -0.218 nan 8.290 nan 0.000 0.414 182 I N -0.291 120.304 120.570 0.043 0.000 2.361 182 I HA -0.311 3.878 4.170 0.033 0.000 0.251 182 I C 2.328 178.480 176.117 0.059 0.000 1.133 182 I CA 1.489 62.812 61.300 0.038 0.000 1.413 182 I CB -0.264 37.749 38.000 0.022 0.000 1.073 182 I HN 0.583 nan 8.210 nan 0.000 0.424 183 Q N 0.569 120.424 119.800 0.093 0.000 2.050 183 Q HA -0.287 4.073 4.340 0.033 0.000 0.202 183 Q C 1.629 177.804 176.000 0.292 0.000 0.980 183 Q CA 2.377 58.288 55.803 0.180 0.000 0.840 183 Q CB 0.017 28.866 28.738 0.184 0.000 0.898 183 Q HN 0.483 nan 8.270 nan 0.000 0.424 184 D N -0.608 119.908 120.400 0.194 0.000 2.178 184 D HA -0.147 4.512 4.640 0.033 0.000 0.201 184 D C 1.774 178.176 176.300 0.170 0.000 0.980 184 D CA 1.000 55.111 54.000 0.185 0.000 0.842 184 D CB 0.053 40.912 40.800 0.099 0.000 0.948 184 D HN 0.287 nan 8.370 nan 0.000 0.472 185 M N -0.209 119.457 119.600 0.109 0.000 2.099 185 M HA -0.061 4.439 4.480 0.033 0.000 0.262 185 M C 2.220 178.551 176.300 0.050 0.000 1.067 185 M CA 0.730 56.072 55.300 0.070 0.000 1.124 185 M CB -0.971 31.651 32.600 0.037 0.000 1.353 185 M HN 0.120 nan 8.290 nan 0.000 0.410 186 L N 0.380 121.603 121.223 0.000 0.000 2.013 186 L HA -0.178 4.182 4.340 0.033 0.000 0.212 186 L C 2.145 178.924 176.870 -0.153 0.000 1.073 186 L CA 2.023 56.786 54.840 -0.128 0.000 0.753 186 L CB -0.922 40.976 42.059 -0.269 0.000 0.890 186 L HN 0.092 nan 8.230 nan 0.000 0.432 187 F N -1.182 118.782 119.950 0.024 0.000 2.234 187 F HA -0.183 4.349 4.527 0.009 0.000 0.299 187 F C 2.487 178.310 175.800 0.037 0.000 1.087 187 F CA 1.537 59.551 58.000 0.024 0.000 1.340 187 F CB -0.397 38.614 39.000 0.019 0.000 1.031 187 F HN 0.151 nan 8.300 nan 0.000 0.500 188 M N -0.150 119.580 119.600 0.217 0.000 2.108 188 M HA -0.247 4.253 4.480 0.033 0.000 0.261 188 M C 2.229 178.659 176.300 0.217 0.000 1.066 188 M CA 1.659 57.081 55.300 0.204 0.000 1.107 188 M CB -0.095 32.600 32.600 0.159 0.000 1.356 188 M HN 0.013 nan 8.290 nan 0.000 0.406 189 Q N 0.127 119.996 119.800 0.116 0.000 2.123 189 Q HA -0.064 4.296 4.340 0.033 0.000 0.199 189 Q C 2.108 178.148 176.000 0.066 0.000 0.966 189 Q CA 1.335 57.188 55.803 0.083 0.000 0.845 189 Q CB -0.454 28.293 28.738 0.016 0.000 0.907 189 Q HN 0.574 nan 8.270 nan 0.000 0.439 190 L N 0.077 121.320 121.223 0.033 0.000 2.201 190 L HA -0.108 4.251 4.340 0.033 0.000 0.212 190 L C 2.373 179.267 176.870 0.040 0.000 1.105 190 L CA 0.859 55.711 54.840 0.020 0.000 0.775 190 L CB -0.178 41.877 42.059 -0.006 0.000 0.913 190 L HN 0.118 nan 8.230 nan 0.000 0.440 191 R N -1.516 119.009 120.500 0.042 0.000 2.240 191 R HA -0.009 4.350 4.340 0.033 0.000 0.203 191 R C 1.562 177.715 176.300 -0.245 0.000 1.011 191 R CA 0.523 56.571 56.100 -0.087 0.000 1.007 191 R CB 0.098 30.325 30.300 -0.122 0.000 0.911 191 R HN 0.456 nan 8.270 nan 0.000 0.468 192 H N -0.868 118.216 119.070 0.024 0.000 2.885 192 H HA 0.113 4.687 4.556 0.031 0.000 0.260 192 H C 1.731 177.062 175.328 0.006 0.000 0.985 192 H CA 0.253 56.310 56.048 0.014 0.000 1.210 192 H CB 0.636 30.405 29.762 0.012 0.000 1.466 192 H HN 0.104 nan 8.280 nan 0.000 0.493 193 M N 0.184 119.839 119.600 0.092 0.000 2.506 193 M HA -0.026 4.473 4.480 0.033 0.000 0.260 193 M C 1.584 177.897 176.300 0.023 0.000 1.104 193 M CA 0.679 56.006 55.300 0.046 0.000 1.112 193 M CB -0.031 32.584 32.600 0.025 0.000 1.401 193 M HN 0.054 nan 8.290 nan 0.000 0.473 194 M N 1.966 121.573 119.600 0.011 0.000 2.108 194 M HA -0.148 4.351 4.480 0.033 0.000 0.261 194 M C 0.971 177.271 176.300 0.000 0.000 1.066 194 M CA 1.592 56.891 55.300 -0.001 0.000 1.107 194 M CB -0.168 32.421 32.600 -0.018 0.000 1.356 194 M HN 0.469 nan 8.290 nan 0.000 0.406 195 E N 0.000 120.202 120.200 0.003 0.000 2.725 195 E HA 0.000 4.370 4.350 0.033 0.000 0.291 195 E CA 0.000 56.406 56.400 0.009 0.000 0.976 195 E CB 0.000 29.706 29.700 0.010 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440