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 2qlt_1_A DATA FIRST_RESID 21 DATA SEQUENCE AMPLTTKPLS LKINAALFDV DGTIIISQPA IAAFWRDFGK DKPYFDAEHV DATA SEQUENCE IHISHGWRTY DAIAKFAPDF ADEEYVNKLE GEIPEKYGEH SIEVPGAVKL DATA SEQUENCE CNALNALPKE KWAVATSGTR DMAKKWFDIL KIKRPEYFIT ANDVKQGKPH DATA SEQUENCE PEPYLKGRNG LGFPINEQDP SKSKVVVFED APAGIAAGKA AGCKIVGIAT DATA SEQUENCE TFDLDFLKEK GCDIIVKNHE SIRVGEYNAE TDEVELIFDD YLYAKDDLLK DATA SEQUENCE W 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.578 177.584 -0.010 0.000 1.274 21 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 21 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 22 M N 2.158 121.744 119.600 -0.022 0.000 2.240 22 M HA 0.320 4.804 4.480 0.007 0.000 0.333 22 M C -1.919 174.321 176.300 -0.101 0.000 1.110 22 M CA -1.175 54.108 55.300 -0.027 0.000 1.173 22 M CB 0.229 32.817 32.600 -0.021 0.000 1.458 22 M HN 0.561 nan 8.290 nan 0.000 0.458 23 P HA 0.171 nan 4.420 nan 0.000 0.272 23 P C -0.868 176.289 177.300 -0.239 0.000 1.240 23 P CA -0.251 62.604 63.100 -0.408 0.000 0.791 23 P CB 0.415 31.611 31.700 -0.840 0.000 0.978 24 L N 0.929 121.999 121.223 -0.254 0.000 2.483 24 L HA 0.088 4.433 4.340 0.007 0.000 0.275 24 L C 1.766 178.659 176.870 0.039 0.000 1.220 24 L CA 0.632 55.399 54.840 -0.123 0.000 0.833 24 L CB -0.089 41.858 42.059 -0.187 0.000 1.102 24 L HN 0.603 nan 8.230 nan 0.000 0.490 25 T N -4.147 110.456 114.554 0.082 0.000 2.993 25 T HA 0.061 4.415 4.350 0.007 0.000 0.260 25 T C 0.685 175.423 174.700 0.064 0.000 0.939 25 T CA -0.192 61.951 62.100 0.072 0.000 0.886 25 T CB 0.220 69.087 68.868 -0.002 0.000 1.209 25 T HN 0.461 nan 8.240 nan 0.000 0.518 26 T N 3.058 117.674 114.554 0.103 0.000 2.884 26 T HA 0.522 4.876 4.350 0.007 0.000 0.298 26 T C -0.557 174.220 174.700 0.128 0.000 0.998 26 T CA -0.139 62.004 62.100 0.072 0.000 1.124 26 T CB 1.004 69.903 68.868 0.052 0.000 0.931 26 T HN 0.291 nan 8.240 nan 0.000 0.531 27 K N 2.918 123.352 120.400 0.057 0.000 2.422 27 K HA 0.513 4.837 4.320 0.007 0.000 0.251 27 K C -2.315 174.322 176.600 0.061 0.000 0.933 27 K CA -1.730 54.602 56.287 0.075 0.000 0.798 27 K CB 1.450 33.924 32.500 -0.044 0.000 1.238 27 K HN 0.403 nan 8.250 nan 0.000 0.428 28 P HA 0.253 nan 4.420 nan 0.000 0.274 28 P C -0.966 176.443 177.300 0.182 0.000 1.246 28 P CA -0.477 62.713 63.100 0.149 0.000 0.795 28 P CB 0.771 32.540 31.700 0.115 0.000 1.006 29 L N 0.489 121.872 121.223 0.266 0.000 2.329 29 L HA 0.439 4.783 4.340 0.007 0.000 0.279 29 L C 0.436 177.449 176.870 0.239 0.000 1.014 29 L CA -0.597 54.371 54.840 0.213 0.000 0.814 29 L CB 1.894 44.044 42.059 0.153 0.000 1.257 29 L HN 0.424 nan 8.230 nan 0.000 0.424 30 S N 3.889 119.683 115.700 0.157 0.000 2.482 30 S HA 0.712 5.186 4.470 0.007 0.000 0.303 30 S C -1.007 173.675 174.600 0.137 0.000 1.091 30 S CA -0.547 57.731 58.200 0.130 0.000 1.057 30 S CB 1.010 64.260 63.200 0.085 0.000 1.031 30 S HN 0.519 nan 8.310 nan 0.000 0.485 31 L N 4.430 125.747 121.223 0.156 0.000 2.439 31 L HA 0.519 4.863 4.340 0.007 0.000 0.270 31 L C -0.846 176.133 176.870 0.181 0.000 0.972 31 L CA -0.943 54.012 54.840 0.193 0.000 0.836 31 L CB 1.807 44.020 42.059 0.257 0.000 1.255 31 L HN 0.573 nan 8.230 nan 0.000 0.404 32 K N 5.402 125.906 120.400 0.172 0.000 2.322 32 K HA 0.465 4.789 4.320 0.007 0.000 0.283 32 K C -0.408 176.261 176.600 0.114 0.000 1.042 32 K CA -0.051 56.298 56.287 0.103 0.000 0.958 32 K CB 1.043 33.569 32.500 0.044 0.000 0.984 32 K HN 0.599 nan 8.250 nan 0.000 0.473 33 I N -1.222 119.371 120.570 0.038 0.000 2.934 33 I HA 0.365 4.539 4.170 0.007 0.000 0.306 33 I C 0.198 176.195 176.117 -0.199 0.000 1.110 33 I CA -0.918 60.345 61.300 -0.062 0.000 1.019 33 I CB 2.208 40.260 38.000 0.085 0.000 1.227 33 I HN 0.326 nan 8.210 nan 0.000 0.434 34 N N 2.151 120.593 118.700 -0.430 0.000 2.368 34 N HA 0.412 5.156 4.740 0.007 0.000 0.176 34 N C 0.061 175.286 175.510 -0.475 0.000 1.021 34 N CA 0.745 53.373 53.050 -0.702 0.000 0.888 34 N CB 0.415 37.900 38.487 -1.670 0.000 0.995 34 N HN 0.801 nan 8.380 nan 0.000 0.437 35 A N -0.407 122.260 122.820 -0.254 0.000 2.601 35 A HA 0.815 5.139 4.320 0.007 0.000 0.291 35 A C -1.836 175.819 177.584 0.118 0.000 1.075 35 A CA -0.636 51.395 52.037 -0.009 0.000 0.671 35 A CB 1.020 20.035 19.000 0.025 0.000 1.277 35 A HN 0.069 nan 8.150 nan 0.000 0.417 36 A N 0.653 123.632 122.820 0.265 0.000 2.356 36 A HA 0.771 5.095 4.320 0.007 0.000 0.310 36 A C -1.190 176.645 177.584 0.418 0.000 1.075 36 A CA -0.358 51.888 52.037 0.348 0.000 0.746 36 A CB 0.781 20.074 19.000 0.489 0.000 1.221 36 A HN 0.946 nan 8.150 nan 0.000 0.443 37 L N 1.886 123.279 121.223 0.284 0.000 2.356 37 L HA 0.598 4.942 4.340 0.007 0.000 0.277 37 L C -1.378 175.682 176.870 0.316 0.000 0.996 37 L CA -0.266 54.811 54.840 0.395 0.000 0.822 37 L CB 1.694 43.978 42.059 0.375 0.000 1.256 37 L HN 0.686 nan 8.230 nan 0.000 0.413 38 F N 0.779 121.034 119.950 0.508 0.000 2.458 38 F HA 0.285 4.817 4.527 0.008 0.000 0.336 38 F C 0.512 176.601 175.800 0.483 0.000 1.114 38 F CA -0.621 57.663 58.000 0.473 0.000 0.987 38 F CB 1.672 40.883 39.000 0.352 0.000 1.130 38 F HN 0.449 nan 8.300 nan 0.000 0.458 39 D N 1.543 122.314 120.400 0.619 0.000 2.363 39 D HA 0.248 4.892 4.640 0.007 0.000 0.240 39 D C 0.378 176.950 176.300 0.454 0.000 1.236 39 D CA 0.037 54.345 54.000 0.514 0.000 0.927 39 D CB 1.298 42.375 40.800 0.460 0.000 1.150 39 D HN 0.233 nan 8.370 nan 0.000 0.458 40 V N 0.427 120.559 119.914 0.363 0.000 2.939 40 V HA 0.095 4.220 4.120 0.007 0.000 0.228 40 V C -0.127 176.048 176.094 0.135 0.000 1.162 40 V CA 0.338 62.796 62.300 0.264 0.000 1.222 40 V CB -0.534 31.488 31.823 0.332 0.000 1.053 40 V HN 0.560 nan 8.190 nan 0.000 0.504 41 D N 1.111 121.596 120.400 0.142 0.000 2.401 41 D HA 0.430 5.074 4.640 0.007 0.000 0.254 41 D C 1.063 177.395 176.300 0.054 0.000 1.192 41 D CA 1.349 55.367 54.000 0.029 0.000 0.885 41 D CB 0.577 41.430 40.800 0.088 0.000 1.147 41 D HN 0.565 nan 8.370 nan 0.000 0.478 42 G N 1.855 110.642 108.800 -0.021 0.000 2.225 42 G HA2 -0.345 3.619 3.960 0.007 0.000 0.254 42 G HA3 -0.345 3.619 3.960 0.007 0.000 0.254 42 G C 1.215 176.161 174.900 0.076 0.000 0.988 42 G CA 0.617 45.715 45.100 -0.003 0.000 0.625 42 G HN 0.543 nan 8.290 nan 0.000 0.527 43 T N -0.447 114.196 114.554 0.148 0.000 3.085 43 T HA 0.398 4.752 4.350 0.007 0.000 0.241 43 T C 2.296 177.194 174.700 0.329 0.000 0.988 43 T CA 1.070 63.345 62.100 0.291 0.000 1.117 43 T CB 0.230 69.329 68.868 0.385 0.000 0.978 43 T HN 0.246 nan 8.240 nan 0.000 0.454 44 I N -0.122 120.543 120.570 0.158 0.000 2.810 44 I HA 0.409 4.583 4.170 0.007 0.000 0.262 44 I C 0.439 176.505 176.117 -0.085 0.000 1.131 44 I CA 0.401 61.711 61.300 0.017 0.000 1.453 44 I CB 0.746 38.694 38.000 -0.088 0.000 1.161 44 I HN 0.141 nan 8.210 nan 0.000 0.444 45 I N 0.726 121.200 120.570 -0.160 0.000 2.608 45 I HA 0.353 4.527 4.170 0.007 0.000 0.295 45 I C -0.810 175.147 176.117 -0.266 0.000 1.049 45 I CA -0.756 60.385 61.300 -0.265 0.000 1.063 45 I CB 2.537 40.262 38.000 -0.457 0.000 1.248 45 I HN -0.094 nan 8.210 nan 0.000 0.424 46 I N 6.776 127.204 120.570 -0.237 0.000 2.206 46 I HA 0.086 4.260 4.170 0.007 0.000 0.292 46 I C 0.951 176.888 176.117 -0.300 0.000 1.156 46 I CA 0.069 61.247 61.300 -0.204 0.000 1.356 46 I CB 0.267 38.194 38.000 -0.121 0.000 1.494 46 I HN 0.625 nan 8.210 nan 0.000 0.601 47 S N 1.754 117.200 115.700 -0.423 0.000 2.575 47 S HA 0.010 4.484 4.470 0.007 0.000 0.215 47 S C 1.478 175.942 174.600 -0.227 0.000 0.966 47 S CA -0.267 57.591 58.200 -0.571 0.000 0.911 47 S CB 0.141 62.703 63.200 -1.063 0.000 0.780 47 S HN 0.493 nan 8.310 nan 0.000 0.514 48 Q N 2.433 122.153 119.800 -0.133 0.000 2.096 48 Q HA 0.056 4.400 4.340 0.007 0.000 0.204 48 Q C -0.690 175.305 176.000 -0.008 0.000 0.982 48 Q CA 1.858 57.644 55.803 -0.028 0.000 0.850 48 Q CB -1.779 26.933 28.738 -0.044 0.000 0.901 48 Q HN 0.462 nan 8.270 nan 0.000 0.422 49 P HA -0.153 nan 4.420 nan 0.000 0.215 49 P C 0.678 177.981 177.300 0.005 0.000 1.153 49 P CA 1.871 64.973 63.100 0.003 0.000 0.853 49 P CB -0.113 31.605 31.700 0.030 0.000 0.788 50 A N -0.690 122.139 122.820 0.016 0.000 1.902 50 A HA -0.172 4.152 4.320 0.007 0.000 0.217 50 A C 2.214 179.849 177.584 0.085 0.000 1.181 50 A CA 1.450 53.555 52.037 0.113 0.000 0.623 50 A CB -1.590 17.554 19.000 0.239 0.000 0.818 50 A HN 0.106 nan 8.150 nan 0.000 0.443 51 I N -0.355 120.267 120.570 0.086 0.000 2.252 51 I HA -0.251 3.923 4.170 0.007 0.000 0.245 51 I C 2.968 179.136 176.117 0.085 0.000 1.102 51 I CA 0.970 62.316 61.300 0.077 0.000 1.385 51 I CB -0.328 37.747 38.000 0.126 0.000 1.064 51 I HN 0.361 nan 8.210 nan 0.000 0.414 52 A N 0.828 123.697 122.820 0.081 0.000 1.902 52 A HA -0.174 4.150 4.320 0.007 0.000 0.217 52 A C 2.562 180.132 177.584 -0.023 0.000 1.181 52 A CA 1.854 53.936 52.037 0.076 0.000 0.623 52 A CB -0.855 18.147 19.000 0.003 0.000 0.818 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 A N -0.835 121.892 122.820 -0.155 0.000 1.883 53 A HA -0.103 4.221 4.320 0.007 0.000 0.217 53 A C 2.060 179.268 177.584 -0.626 0.000 1.186 53 A CA 1.781 53.577 52.037 -0.403 0.000 0.624 53 A CB -0.825 17.833 19.000 -0.570 0.000 0.822 53 A HN 0.841 nan 8.150 nan 0.000 0.444 54 F N -0.783 118.725 119.950 -0.737 0.000 2.095 54 F HA -0.215 4.316 4.527 0.007 0.000 0.298 54 F C 2.011 177.664 175.800 -0.244 0.000 1.104 54 F CA 1.750 59.436 58.000 -0.524 0.000 1.232 54 F CB -0.646 38.096 39.000 -0.431 0.000 0.987 54 F HN 0.408 nan 8.300 nan 0.000 0.475 55 W N 0.732 121.805 121.300 -0.380 0.000 2.388 55 W HA -0.087 4.576 4.660 0.006 0.000 0.294 55 W C 2.662 179.071 176.519 -0.183 0.000 1.212 55 W CA 0.982 58.128 57.345 -0.331 0.000 1.271 55 W CB -0.349 29.079 29.460 -0.054 0.000 1.126 55 W HN -0.141 nan 8.180 nan 0.000 0.535 56 R N 0.001 120.535 120.500 0.057 0.000 2.081 56 R HA -0.191 4.153 4.340 0.007 0.000 0.235 56 R C 1.638 177.898 176.300 -0.068 0.000 1.131 56 R CA 1.963 58.069 56.100 0.009 0.000 0.960 56 R CB -0.763 29.522 30.300 -0.024 0.000 0.856 56 R HN 0.190 nan 8.270 nan 0.000 0.436 57 D N 0.102 120.410 120.400 -0.153 0.000 2.097 57 D HA -0.199 4.445 4.640 0.007 0.000 0.195 57 D C 1.631 177.811 176.300 -0.200 0.000 0.989 57 D CA 0.932 54.852 54.000 -0.133 0.000 0.827 57 D CB -0.078 40.689 40.800 -0.055 0.000 0.966 57 D HN 0.116 nan 8.370 nan 0.000 0.456 58 F N 0.528 120.176 119.950 -0.504 0.000 2.161 58 F HA 0.002 4.534 4.527 0.007 0.000 0.300 58 F C 2.113 177.577 175.800 -0.560 0.000 1.089 58 F CA 1.886 59.523 58.000 -0.604 0.000 1.282 58 F CB -0.423 38.046 39.000 -0.885 0.000 1.010 58 F HN 0.050 nan 8.300 nan 0.000 0.485 59 G N 0.198 108.775 108.800 -0.371 0.000 2.813 59 G HA2 -0.168 3.796 3.960 0.007 0.000 0.209 59 G HA3 -0.168 3.796 3.960 0.007 0.000 0.209 59 G C 1.525 176.281 174.900 -0.240 0.000 1.150 59 G CA 0.464 45.383 45.100 -0.301 0.000 0.785 59 G HN 0.523 nan 8.290 nan 0.000 0.535 60 K N 1.062 121.327 120.400 -0.225 0.000 2.362 60 K HA -0.063 4.261 4.320 0.007 0.000 0.200 60 K C 0.748 177.254 176.600 -0.158 0.000 1.046 60 K CA 1.466 57.666 56.287 -0.145 0.000 0.952 60 K CB 0.071 32.508 32.500 -0.105 0.000 0.753 60 K HN 0.324 nan 8.250 nan 0.000 0.466 61 D N 0.673 120.930 120.400 -0.238 0.000 2.571 61 D HA 0.105 4.749 4.640 0.007 0.000 0.239 61 D C -0.701 175.461 176.300 -0.231 0.000 1.267 61 D CA -0.447 53.436 54.000 -0.194 0.000 0.823 61 D CB 0.273 40.972 40.800 -0.169 0.000 1.056 61 D HN 0.088 nan 8.370 nan 0.000 0.494 62 K N 1.162 121.368 120.400 -0.324 0.000 2.626 62 K HA 0.285 4.609 4.320 0.007 0.000 0.223 62 K C -2.234 174.096 176.600 -0.449 0.000 0.992 62 K CA -1.598 54.381 56.287 -0.513 0.000 1.024 62 K CB 2.487 34.507 32.500 -0.800 0.000 1.225 62 K HN -0.252 nan 8.250 nan 0.000 0.498 63 P HA -0.179 nan 4.420 nan 0.000 0.220 63 P C 0.645 177.923 177.300 -0.036 0.000 1.148 63 P CA 1.086 64.144 63.100 -0.070 0.000 0.803 63 P CB -0.035 31.694 31.700 0.049 0.000 0.782 64 Y N -3.634 116.736 120.300 0.117 0.000 2.546 64 Y HA 0.300 4.854 4.550 0.007 0.000 0.287 64 Y C 0.618 176.621 175.900 0.170 0.000 1.158 64 Y CA -0.933 57.244 58.100 0.127 0.000 1.307 64 Y CB -1.121 37.424 38.460 0.142 0.000 1.036 64 Y HN -0.207 nan 8.280 nan 0.000 0.532 65 F N 3.182 122.932 119.950 -0.333 0.000 2.391 65 F HA 0.310 4.841 4.527 0.007 0.000 0.359 65 F C -0.287 175.438 175.800 -0.126 0.000 1.122 65 F CA -1.391 56.513 58.000 -0.162 0.000 1.120 65 F CB 0.545 39.383 39.000 -0.271 0.000 1.142 65 F HN -0.038 nan 8.300 nan 0.000 0.483 66 D N 5.623 125.727 120.400 -0.493 0.000 2.479 66 D HA 0.266 4.910 4.640 0.007 0.000 0.218 66 D C 0.878 176.843 176.300 -0.558 0.000 1.131 66 D CA 0.147 53.926 54.000 -0.368 0.000 0.916 66 D CB 1.282 41.909 40.800 -0.289 0.000 1.022 66 D HN 0.689 nan 8.370 nan 0.000 0.515 67 A N 4.040 126.688 122.820 -0.286 0.000 1.908 67 A HA -0.194 4.130 4.320 0.007 0.000 0.218 67 A C 1.939 179.381 177.584 -0.238 0.000 1.181 67 A CA 1.129 53.067 52.037 -0.165 0.000 0.627 67 A CB -0.376 18.734 19.000 0.183 0.000 0.818 67 A HN 0.606 nan 8.150 nan 0.000 0.445 68 E N -0.387 119.737 120.200 -0.126 0.000 2.097 68 E HA -0.303 4.051 4.350 0.007 0.000 0.196 68 E C 1.835 178.395 176.600 -0.066 0.000 1.000 68 E CA 2.032 58.410 56.400 -0.037 0.000 0.804 68 E CB -0.413 29.296 29.700 0.014 0.000 0.740 68 E HN 0.816 nan 8.360 nan 0.000 0.454 69 H N 0.015 118.912 119.070 -0.289 0.000 2.321 69 H HA -0.072 4.488 4.556 0.007 0.000 0.300 69 H C 2.114 177.105 175.328 -0.561 0.000 1.087 69 H CA 2.147 57.981 56.048 -0.356 0.000 1.319 69 H CB -0.193 29.314 29.762 -0.426 0.000 1.379 69 H HN -0.010 nan 8.280 nan 0.000 0.501 70 V N 0.448 119.837 119.914 -0.875 0.000 2.358 70 V HA -0.209 3.915 4.120 0.007 0.000 0.246 70 V C 2.618 178.089 176.094 -1.039 0.000 1.047 70 V CA 1.819 63.400 62.300 -1.198 0.000 1.035 70 V CB -0.539 30.415 31.823 -1.449 0.000 0.658 70 V HN 0.433 nan 8.190 nan 0.000 0.452 71 I N -0.504 119.569 120.570 -0.829 0.000 2.208 71 I HA -0.271 3.903 4.170 0.007 0.000 0.245 71 I C 2.413 177.945 176.117 -0.975 0.000 1.097 71 I CA 1.581 62.420 61.300 -0.768 0.000 1.363 71 I CB -0.428 37.199 38.000 -0.622 0.000 1.051 71 I HN 0.417 nan 8.210 nan 0.000 0.413 72 H N -0.889 117.850 119.070 -0.553 0.000 2.562 72 H HA 0.159 4.719 4.556 0.007 0.000 0.267 72 H C 2.006 177.064 175.328 -0.451 0.000 0.959 72 H CA 0.798 56.586 56.048 -0.434 0.000 1.204 72 H CB 0.633 30.264 29.762 -0.218 0.000 1.430 72 H HN 0.366 nan 8.280 nan 0.000 0.545 73 I N 1.204 121.418 120.570 -0.593 0.000 3.427 73 I HA -0.094 4.080 4.170 0.007 0.000 0.288 73 I C 1.290 176.805 176.117 -1.002 0.000 1.249 73 I CA 0.396 61.344 61.300 -0.586 0.000 1.421 73 I CB 0.266 37.887 38.000 -0.631 0.000 1.086 73 I HN 0.026 nan 8.210 nan 0.000 0.448 74 S N -1.036 113.932 115.700 -1.219 0.000 2.575 74 S HA 0.196 4.670 4.470 0.007 0.000 0.237 74 S C 0.373 174.501 174.600 -0.787 0.000 0.975 74 S CA -0.559 56.651 58.200 -1.650 0.000 0.960 74 S CB -0.497 62.085 63.200 -1.031 0.000 0.822 74 S HN 0.256 nan 8.310 nan 0.000 0.472 75 H N 1.780 120.640 119.070 -0.351 0.000 3.004 75 H HA 0.300 4.860 4.556 0.006 0.000 0.316 75 H C 1.673 177.070 175.328 0.113 0.000 1.014 75 H CA 1.573 57.601 56.048 -0.033 0.000 1.454 75 H CB 0.466 30.275 29.762 0.078 0.000 1.472 75 H HN 0.587 nan 8.280 nan 0.000 0.571 76 G N 2.811 111.817 108.800 0.342 0.000 2.179 76 G HA2 -0.240 3.724 3.960 0.007 0.000 0.260 76 G HA3 -0.240 3.724 3.960 0.007 0.000 0.260 76 G C -0.211 174.996 174.900 0.512 0.000 0.977 76 G CA -0.093 45.245 45.100 0.398 0.000 0.641 76 G HN 0.476 nan 8.290 nan 0.000 0.533 77 W N 1.556 122.992 121.300 0.227 0.000 2.313 77 W HA 0.713 5.378 4.660 0.007 0.000 0.328 77 W C 1.087 177.740 176.519 0.223 0.000 1.197 77 W CA -1.613 55.858 57.345 0.210 0.000 1.235 77 W CB 0.312 29.897 29.460 0.209 0.000 1.158 77 W HN 0.074 nan 8.180 nan 0.000 0.578 78 R N 1.071 121.820 120.500 0.415 0.000 2.570 78 R HA 0.037 4.381 4.340 0.007 0.000 0.277 78 R C 1.316 177.869 176.300 0.421 0.000 1.039 78 R CA 0.263 56.561 56.100 0.330 0.000 1.065 78 R CB 0.343 30.788 30.300 0.243 0.000 0.964 78 R HN 0.469 nan 8.270 nan 0.000 0.428 79 T N 1.862 116.625 114.554 0.349 0.000 2.720 79 T HA -0.243 4.111 4.350 0.007 0.000 0.268 79 T C 1.460 176.401 174.700 0.401 0.000 1.037 79 T CA 1.523 63.859 62.100 0.393 0.000 1.144 79 T CB -0.325 68.589 68.868 0.075 0.000 0.864 79 T HN 0.625 nan 8.240 nan 0.000 0.444 80 Y N 2.202 122.624 120.300 0.202 0.000 2.165 80 Y HA -0.222 4.332 4.550 0.007 0.000 0.286 80 Y C 2.037 178.065 175.900 0.214 0.000 1.155 80 Y CA 1.655 59.867 58.100 0.186 0.000 1.164 80 Y CB -0.237 38.292 38.460 0.116 0.000 0.978 80 Y HN 0.157 nan 8.280 nan 0.000 0.513 81 D N 0.010 120.630 120.400 0.366 0.000 2.149 81 D HA -0.118 4.527 4.640 0.007 0.000 0.201 81 D C 2.271 178.705 176.300 0.223 0.000 0.972 81 D CA 1.279 55.406 54.000 0.211 0.000 0.835 81 D CB -0.552 40.316 40.800 0.114 0.000 0.966 81 D HN 0.496 nan 8.370 nan 0.000 0.476 82 A N 0.835 123.947 122.820 0.487 0.000 1.902 82 A HA -0.120 4.204 4.320 0.007 0.000 0.217 82 A C 2.350 180.231 177.584 0.495 0.000 1.181 82 A CA 0.825 53.249 52.037 0.645 0.000 0.623 82 A CB -0.680 18.693 19.000 0.621 0.000 0.818 82 A HN 0.173 nan 8.150 nan 0.000 0.443 83 I N -0.262 120.556 120.570 0.413 0.000 2.226 83 I HA -0.266 3.908 4.170 0.007 0.000 0.245 83 I C 2.964 179.209 176.117 0.213 0.000 1.100 83 I CA 0.955 62.469 61.300 0.357 0.000 1.374 83 I CB -0.343 37.811 38.000 0.257 0.000 1.057 83 I HN 0.360 nan 8.210 nan 0.000 0.413 84 A N 0.813 123.625 122.820 -0.013 0.000 1.940 84 A HA -0.291 4.033 4.320 0.007 0.000 0.219 84 A C 2.361 179.933 177.584 -0.021 0.000 1.176 84 A CA 2.200 54.186 52.037 -0.084 0.000 0.631 84 A CB -0.506 18.395 19.000 -0.165 0.000 0.814 84 A HN 0.392 nan 8.150 nan 0.000 0.446 85 K N -2.002 118.361 120.400 -0.061 0.000 2.031 85 K HA -0.017 4.307 4.320 0.007 0.000 0.205 85 K C 1.098 177.562 176.600 -0.228 0.000 1.049 85 K CA 1.536 57.657 56.287 -0.277 0.000 0.939 85 K CB -0.178 31.957 32.500 -0.609 0.000 0.717 85 K HN 0.380 nan 8.250 nan 0.000 0.438 86 F N -0.729 119.386 119.950 0.275 0.000 2.720 86 F HA 0.382 4.913 4.527 0.007 0.000 0.301 86 F C 0.289 176.449 175.800 0.600 0.000 1.103 86 F CA -0.150 58.060 58.000 0.349 0.000 1.291 86 F CB 1.326 40.465 39.000 0.231 0.000 1.086 86 F HN 0.002 nan 8.300 nan 0.000 0.592 87 A N 0.398 123.648 122.820 0.716 0.000 3.464 87 A HA 0.370 4.694 4.320 0.007 0.000 0.243 87 A C -1.989 175.926 177.584 0.552 0.000 1.100 87 A CA -0.551 51.958 52.037 0.786 0.000 0.957 87 A CB -0.275 19.324 19.000 0.999 0.000 1.340 87 A HN -0.076 nan 8.150 nan 0.000 0.645 88 P HA -0.133 nan 4.420 nan 0.000 0.225 88 P C 0.425 177.771 177.300 0.076 0.000 1.148 88 P CA 1.050 64.235 63.100 0.142 0.000 0.779 88 P CB 0.241 31.972 31.700 0.053 0.000 0.780 89 D N -0.517 119.895 120.400 0.019 0.000 2.265 89 D HA -0.118 4.526 4.640 0.007 0.000 0.208 89 D C 1.101 177.127 176.300 -0.457 0.000 0.977 89 D CA 1.050 54.872 54.000 -0.296 0.000 0.871 89 D CB -0.578 39.900 40.800 -0.535 0.000 0.925 89 D HN 0.322 nan 8.370 nan 0.000 0.485 90 F N 0.105 120.171 119.950 0.193 0.000 2.664 90 F HA 0.334 4.865 4.527 0.007 0.000 0.303 90 F C 1.080 177.046 175.800 0.278 0.000 1.092 90 F CA -0.456 57.712 58.000 0.280 0.000 1.305 90 F CB 0.165 39.488 39.000 0.539 0.000 1.054 90 F HN -0.233 nan 8.300 nan 0.000 0.565 91 A N 1.293 124.231 122.820 0.198 0.000 2.915 91 A HA 0.214 4.538 4.320 0.007 0.000 0.292 91 A C -0.326 177.356 177.584 0.164 0.000 1.632 91 A CA 0.044 52.049 52.037 -0.054 0.000 1.337 91 A CB -0.633 18.175 19.000 -0.319 0.000 1.111 91 A HN 0.234 nan 8.150 nan 0.000 0.569 92 D N 1.822 122.440 120.400 0.363 0.000 2.788 92 D HA 0.103 4.747 4.640 0.007 0.000 0.247 92 D C 0.618 177.183 176.300 0.443 0.000 1.236 92 D CA -0.323 53.911 54.000 0.391 0.000 0.898 92 D CB 1.308 42.281 40.800 0.287 0.000 1.401 92 D HN 0.547 nan 8.370 nan 0.000 0.549 93 E N 2.753 123.165 120.200 0.353 0.000 2.058 93 E HA -0.205 4.149 4.350 0.007 0.000 0.194 93 E C 0.975 177.670 176.600 0.158 0.000 0.997 93 E CA 1.355 57.878 56.400 0.204 0.000 0.801 93 E CB 0.359 30.051 29.700 -0.013 0.000 0.746 93 E HN 0.567 nan 8.360 nan 0.000 0.450 94 E N -0.607 119.682 120.200 0.149 0.000 2.106 94 E HA -0.209 4.145 4.350 0.007 0.000 0.192 94 E C 1.914 178.620 176.600 0.177 0.000 0.984 94 E CA 1.032 57.506 56.400 0.122 0.000 0.806 94 E CB -0.234 29.529 29.700 0.104 0.000 0.750 94 E HN 0.362 nan 8.360 nan 0.000 0.458 95 Y N 1.304 121.675 120.300 0.118 0.000 2.200 95 Y HA -0.208 4.346 4.550 0.007 0.000 0.290 95 Y C 2.117 178.100 175.900 0.139 0.000 1.137 95 Y CA 0.926 59.112 58.100 0.142 0.000 1.163 95 Y CB -0.368 38.212 38.460 0.200 0.000 0.988 95 Y HN -0.200 nan 8.280 nan 0.000 0.518 96 V N 0.995 120.967 119.914 0.096 0.000 2.343 96 V HA -0.347 3.777 4.120 0.007 0.000 0.247 96 V C 1.971 178.006 176.094 -0.098 0.000 1.051 96 V CA 2.281 64.567 62.300 -0.024 0.000 1.036 96 V CB -0.826 31.096 31.823 0.166 0.000 0.654 96 V HN 0.489 nan 8.190 nan 0.000 0.451 97 N N -0.131 118.548 118.700 -0.034 0.000 2.104 97 N HA -0.254 4.490 4.740 0.007 0.000 0.190 97 N C 1.971 177.414 175.510 -0.111 0.000 1.024 97 N CA 1.472 54.478 53.050 -0.074 0.000 0.853 97 N CB -0.181 38.282 38.487 -0.039 0.000 1.008 97 N HN 0.461 nan 8.380 nan 0.000 0.424 98 K N 1.503 121.851 120.400 -0.086 0.000 2.002 98 K HA -0.104 4.220 4.320 0.007 0.000 0.209 98 K C 2.044 178.553 176.600 -0.152 0.000 1.048 98 K CA 0.932 57.166 56.287 -0.087 0.000 0.930 98 K CB -0.090 32.401 32.500 -0.015 0.000 0.714 98 K HN 0.117 nan 8.250 nan 0.000 0.438 99 L N 0.831 121.913 121.223 -0.234 0.000 2.012 99 L HA -0.197 4.147 4.340 0.007 0.000 0.210 99 L C 2.554 179.206 176.870 -0.363 0.000 1.073 99 L CA 1.498 56.197 54.840 -0.236 0.000 0.748 99 L CB -0.452 41.469 42.059 -0.229 0.000 0.891 99 L HN 0.341 nan 8.230 nan 0.000 0.431 100 E N -0.010 119.930 120.200 -0.433 0.000 2.106 100 E HA -0.158 4.196 4.350 0.007 0.000 0.192 100 E C 2.159 178.546 176.600 -0.356 0.000 0.984 100 E CA 0.995 57.098 56.400 -0.495 0.000 0.806 100 E CB -0.189 29.276 29.700 -0.391 0.000 0.750 100 E HN 0.554 nan 8.360 nan 0.000 0.458 101 G N 1.067 109.709 108.800 -0.263 0.000 2.479 101 G HA2 -0.268 3.696 3.960 0.007 0.000 0.220 101 G HA3 -0.268 3.696 3.960 0.007 0.000 0.220 101 G C 1.215 175.981 174.900 -0.223 0.000 1.115 101 G CA 0.549 45.511 45.100 -0.230 0.000 0.757 101 G HN 0.272 nan 8.290 nan 0.000 0.560 102 E N -0.285 119.794 120.200 -0.202 0.000 2.371 102 E HA 0.089 4.443 4.350 0.007 0.000 0.194 102 E C 2.330 178.813 176.600 -0.195 0.000 1.012 102 E CA -0.148 56.148 56.400 -0.174 0.000 0.860 102 E CB 0.011 29.638 29.700 -0.122 0.000 0.811 102 E HN 0.487 nan 8.360 nan 0.000 0.502 103 I N 1.395 121.845 120.570 -0.199 0.000 2.179 103 I HA -0.204 3.970 4.170 0.007 0.000 0.242 103 I C -0.759 175.318 176.117 -0.066 0.000 1.088 103 I CA 1.165 62.432 61.300 -0.055 0.000 1.357 103 I CB -1.243 36.705 38.000 -0.086 0.000 1.051 103 I HN 0.054 nan 8.210 nan 0.000 0.409 104 P HA -0.166 nan 4.420 nan 0.000 0.215 104 P C 1.275 178.531 177.300 -0.074 0.000 1.157 104 P CA 1.479 64.421 63.100 -0.264 0.000 0.868 104 P CB 0.055 31.396 31.700 -0.599 0.000 0.788 105 E N -0.429 119.687 120.200 -0.140 0.000 2.046 105 E HA -0.115 4.239 4.350 0.007 0.000 0.190 105 E C 1.919 178.423 176.600 -0.160 0.000 0.982 105 E CA 1.182 57.512 56.400 -0.116 0.000 0.800 105 E CB -0.541 29.085 29.700 -0.123 0.000 0.756 105 E HN 0.226 nan 8.360 nan 0.000 0.449 106 K N -0.653 119.573 120.400 -0.290 0.000 2.057 106 K HA -0.085 4.239 4.320 0.007 0.000 0.206 106 K C 0.983 177.288 176.600 -0.492 0.000 1.050 106 K CA 1.252 57.215 56.287 -0.539 0.000 0.935 106 K CB 0.057 31.924 32.500 -1.054 0.000 0.715 106 K HN 0.221 nan 8.250 nan 0.000 0.439 107 Y N -2.191 118.114 120.300 0.008 0.000 2.499 107 Y HA 0.261 4.815 4.550 0.007 0.000 0.253 107 Y C 1.488 177.370 175.900 -0.030 0.000 1.105 107 Y CA -0.303 57.797 58.100 -0.001 0.000 1.240 107 Y CB 1.086 39.572 38.460 0.043 0.000 1.289 107 Y HN 0.008 nan 8.280 nan 0.000 0.534 108 G N -0.540 108.361 108.800 0.168 0.000 3.596 108 G HA2 0.101 4.065 3.960 0.007 0.000 0.274 108 G HA3 0.101 4.065 3.960 0.007 0.000 0.274 108 G C 0.852 175.846 174.900 0.157 0.000 1.007 108 G CA -0.134 45.103 45.100 0.228 0.000 0.825 108 G HN 0.244 nan 8.290 nan 0.000 0.508 109 E N 0.420 120.646 120.200 0.044 0.000 2.418 109 E HA -0.087 4.267 4.350 0.007 0.000 0.197 109 E C 1.352 178.003 176.600 0.085 0.000 1.026 109 E CA 0.718 57.160 56.400 0.070 0.000 0.862 109 E CB 0.050 29.778 29.700 0.046 0.000 0.799 109 E HN 0.795 nan 8.360 nan 0.000 0.518 110 H N -1.790 117.322 119.070 0.071 0.000 2.505 110 H HA 0.327 4.887 4.556 0.007 0.000 0.289 110 H C -0.145 175.185 175.328 0.003 0.000 1.052 110 H CA -0.593 55.475 56.048 0.034 0.000 1.156 110 H CB -0.061 29.717 29.762 0.026 0.000 1.507 110 H HN -0.250 nan 8.280 nan 0.000 0.548 111 S N 1.954 117.679 115.700 0.042 0.000 2.533 111 S HA 0.220 4.694 4.470 0.007 0.000 0.282 111 S C 0.683 175.262 174.600 -0.036 0.000 1.304 111 S CA -0.442 57.725 58.200 -0.055 0.000 1.063 111 S CB 0.115 63.153 63.200 -0.271 0.000 0.881 111 S HN 0.615 nan 8.310 nan 0.000 0.493 112 I N 0.410 120.952 120.570 -0.047 0.000 2.676 112 I HA 0.559 4.733 4.170 0.007 0.000 0.309 112 I C 0.277 176.349 176.117 -0.074 0.000 0.990 112 I CA -1.148 60.129 61.300 -0.038 0.000 1.168 112 I CB 1.205 39.195 38.000 -0.016 0.000 1.343 112 I HN 0.632 nan 8.210 nan 0.000 0.482 113 E N 3.725 123.894 120.200 -0.052 0.000 2.398 113 E HA 0.219 4.573 4.350 0.007 0.000 0.263 113 E C -0.790 175.797 176.600 -0.022 0.000 1.046 113 E CA -0.795 55.575 56.400 -0.051 0.000 0.908 113 E CB 1.090 30.769 29.700 -0.034 0.000 0.963 113 E HN 0.482 nan 8.360 nan 0.000 0.431 114 V N 4.726 124.642 119.914 0.004 0.000 2.540 114 V HA 0.038 4.162 4.120 0.007 0.000 0.297 114 V C -1.897 174.248 176.094 0.085 0.000 1.024 114 V CA -1.061 61.273 62.300 0.056 0.000 1.105 114 V CB 0.146 32.049 31.823 0.133 0.000 0.938 114 V HN 0.762 nan 8.190 nan 0.000 0.482 115 P HA 0.139 nan 4.420 nan 0.000 0.262 115 P C 0.977 178.336 177.300 0.098 0.000 1.182 115 P CA 1.633 64.763 63.100 0.050 0.000 0.761 115 P CB 0.440 32.157 31.700 0.030 0.000 0.795 116 G N 2.771 111.614 108.800 0.072 0.000 2.217 116 G HA2 -0.336 3.629 3.960 0.007 0.000 0.246 116 G HA3 -0.336 3.629 3.960 0.007 0.000 0.246 116 G C 1.185 176.104 174.900 0.033 0.000 0.990 116 G CA 0.434 45.584 45.100 0.082 0.000 0.627 116 G HN 0.650 nan 8.290 nan 0.000 0.522 117 A N 0.071 122.908 122.820 0.028 0.000 1.898 117 A HA 0.324 4.648 4.320 0.007 0.000 0.216 117 A C 2.585 180.057 177.584 -0.188 0.000 1.181 117 A CA 2.627 54.575 52.037 -0.147 0.000 0.620 117 A CB -0.543 18.422 19.000 -0.058 0.000 0.819 117 A HN 1.084 nan 8.150 nan 0.000 0.442 118 V N 0.207 120.060 119.914 -0.102 0.000 2.295 118 V HA -0.284 3.840 4.120 0.007 0.000 0.246 118 V C 2.561 178.585 176.094 -0.116 0.000 1.049 118 V CA 2.519 64.766 62.300 -0.088 0.000 1.024 118 V CB -0.662 31.135 31.823 -0.045 0.000 0.648 118 V HN 0.690 nan 8.190 nan 0.000 0.447 119 K N -0.268 120.071 120.400 -0.102 0.000 2.057 119 K HA -0.188 4.136 4.320 0.007 0.000 0.207 119 K C 2.029 178.524 176.600 -0.174 0.000 1.049 119 K CA 1.522 57.745 56.287 -0.106 0.000 0.931 119 K CB -0.322 32.140 32.500 -0.064 0.000 0.714 119 K HN 0.304 nan 8.250 nan 0.000 0.440 120 L N 0.644 121.727 121.223 -0.233 0.000 2.056 120 L HA -0.134 4.210 4.340 0.007 0.000 0.207 120 L C 1.970 178.532 176.870 -0.513 0.000 1.078 120 L CA 1.591 56.224 54.840 -0.346 0.000 0.749 120 L CB -0.785 41.023 42.059 -0.419 0.000 0.901 120 L HN 0.326 nan 8.230 nan 0.000 0.433 121 C N -0.092 118.897 119.300 -0.518 0.000 2.429 121 C HA -0.173 4.291 4.460 0.007 0.000 0.277 121 C C 2.752 177.485 174.990 -0.428 0.000 1.262 121 C CA 1.269 59.937 59.018 -0.584 0.000 1.733 121 C CB -1.309 26.257 27.740 -0.289 0.000 2.010 121 C HN 0.714 nan 8.230 nan 0.000 0.483 122 N N 1.020 119.567 118.700 -0.256 0.000 2.120 122 N HA -0.143 4.602 4.740 0.007 0.000 0.188 122 N C 1.804 177.193 175.510 -0.201 0.000 1.024 122 N CA 1.708 54.656 53.050 -0.170 0.000 0.852 122 N CB -0.161 38.262 38.487 -0.107 0.000 1.003 122 N HN 0.488 nan 8.380 nan 0.000 0.424 123 A N 1.348 124.023 122.820 -0.243 0.000 1.969 123 A HA -0.023 4.301 4.320 0.007 0.000 0.218 123 A C 2.388 179.799 177.584 -0.288 0.000 1.169 123 A CA 0.667 52.575 52.037 -0.216 0.000 0.635 123 A CB -0.543 18.341 19.000 -0.193 0.000 0.810 123 A HN 0.329 nan 8.150 nan 0.000 0.445 124 L N -0.598 120.315 121.223 -0.517 0.000 2.093 124 L HA -0.153 4.191 4.340 0.007 0.000 0.208 124 L C 2.005 178.603 176.870 -0.452 0.000 1.085 124 L CA 1.148 55.518 54.840 -0.784 0.000 0.755 124 L CB -0.498 40.494 42.059 -1.779 0.000 0.904 124 L HN 0.299 nan 8.230 nan 0.000 0.435 125 N N -0.074 118.477 118.700 -0.249 0.000 2.459 125 N HA -0.061 4.684 4.740 0.007 0.000 0.181 125 N C 1.631 177.155 175.510 0.023 0.000 1.046 125 N CA 0.953 54.036 53.050 0.055 0.000 0.904 125 N CB -0.012 38.522 38.487 0.079 0.000 0.964 125 N HN 0.268 nan 8.380 nan 0.000 0.444 126 A N -0.209 122.584 122.820 -0.045 0.000 2.119 126 A HA 0.142 4.466 4.320 0.007 0.000 0.216 126 A C 0.843 178.421 177.584 -0.011 0.000 1.152 126 A CA 0.248 52.271 52.037 -0.024 0.000 0.708 126 A CB -0.105 18.872 19.000 -0.038 0.000 0.805 126 A HN 0.143 nan 8.150 nan 0.000 0.460 127 L N -0.229 120.983 121.223 -0.019 0.000 2.469 127 L HA 0.312 4.656 4.340 0.007 0.000 0.253 127 L C -2.241 174.610 176.870 -0.031 0.000 1.143 127 L CA -2.324 52.500 54.840 -0.027 0.000 0.804 127 L CB 0.041 42.089 42.059 -0.020 0.000 1.214 127 L HN -0.035 nan 8.230 nan 0.000 0.476 128 P HA 0.014 nan 4.420 nan 0.000 0.266 128 P C -0.300 177.015 177.300 0.025 0.000 1.195 128 P CA -0.199 62.812 63.100 -0.149 0.000 0.768 128 P CB 0.361 31.818 31.700 -0.406 0.000 0.838 129 K N 1.605 122.054 120.400 0.082 0.000 2.360 129 K HA -0.155 4.169 4.320 0.007 0.000 0.201 129 K C 0.632 177.280 176.600 0.080 0.000 1.046 129 K CA 1.472 57.848 56.287 0.148 0.000 0.945 129 K CB -0.317 32.262 32.500 0.133 0.000 0.750 129 K HN 0.238 nan 8.250 nan 0.000 0.464 130 E N 0.846 121.056 120.200 0.016 0.000 2.511 130 E HA -0.019 4.335 4.350 0.007 0.000 0.196 130 E C 0.861 177.422 176.600 -0.065 0.000 1.066 130 E CA 0.468 56.776 56.400 -0.152 0.000 0.871 130 E CB 0.232 29.890 29.700 -0.070 0.000 0.863 130 E HN 0.188 nan 8.360 nan 0.000 0.520 131 K N -0.066 120.383 120.400 0.081 0.000 2.393 131 K HA 0.073 4.397 4.320 0.007 0.000 0.193 131 K C 0.024 176.828 176.600 0.339 0.000 1.026 131 K CA 0.147 56.543 56.287 0.181 0.000 1.064 131 K CB 0.180 32.778 32.500 0.164 0.000 0.833 131 K HN 0.248 nan 8.250 nan 0.000 0.521 132 W N -1.033 120.281 121.300 0.023 0.000 3.146 132 W HA 0.712 5.376 4.660 0.006 0.000 0.319 132 W C -1.729 174.872 176.519 0.137 0.000 1.258 132 W CA -1.524 55.896 57.345 0.125 0.000 1.189 132 W CB 0.631 30.201 29.460 0.183 0.000 1.412 132 W HN -0.183 nan 8.180 nan 0.000 0.567 133 A N 1.063 124.013 122.820 0.217 0.000 2.606 133 A HA 0.749 5.074 4.320 0.007 0.000 0.293 133 A C -2.003 175.754 177.584 0.289 0.000 1.082 133 A CA -0.740 51.325 52.037 0.046 0.000 0.685 133 A CB 1.629 20.712 19.000 0.138 0.000 1.284 133 A HN 0.635 nan 8.150 nan 0.000 0.408 134 V N 0.530 120.559 119.914 0.191 0.000 2.483 134 V HA 0.724 4.848 4.120 0.007 0.000 0.295 134 V C 0.326 176.648 176.094 0.380 0.000 1.035 134 V CA 0.185 62.704 62.300 0.365 0.000 0.896 134 V CB 1.485 33.455 31.823 0.246 0.000 0.986 134 V HN 1.531 nan 8.190 nan 0.000 0.447 135 A N 3.163 126.212 122.820 0.380 0.000 2.410 135 A HA 0.708 5.032 4.320 0.007 0.000 0.289 135 A C -0.325 177.363 177.584 0.173 0.000 1.200 135 A CA -0.399 51.752 52.037 0.189 0.000 0.751 135 A CB 1.464 20.435 19.000 -0.048 0.000 1.161 135 A HN 0.714 nan 8.150 nan 0.000 0.459 136 T N 0.413 115.098 114.554 0.218 0.000 2.887 136 T HA 0.447 4.802 4.350 0.007 0.000 0.288 136 T C 1.059 175.855 174.700 0.160 0.000 1.021 136 T CA 0.002 62.248 62.100 0.243 0.000 1.000 136 T CB 1.384 70.474 68.868 0.370 0.000 1.034 136 T HN 0.380 nan 8.240 nan 0.000 0.467 137 S N 2.307 118.116 115.700 0.183 0.000 2.522 137 S HA 0.199 4.673 4.470 0.007 0.000 0.227 137 S C 1.221 175.919 174.600 0.164 0.000 0.986 137 S CA 0.186 58.489 58.200 0.172 0.000 0.929 137 S CB -0.335 63.007 63.200 0.237 0.000 0.769 137 S HN 0.919 nan 8.310 nan 0.000 0.529 138 G N 2.476 111.387 108.800 0.185 0.000 2.544 138 G HA2 0.336 4.300 3.960 0.007 0.000 0.242 138 G HA3 0.336 4.300 3.960 0.007 0.000 0.242 138 G C 0.295 175.224 174.900 0.048 0.000 1.247 138 G CA -0.338 44.846 45.100 0.140 0.000 0.840 138 G HN 0.351 nan 8.290 nan 0.000 0.578 139 T N -0.710 113.830 114.554 -0.022 0.000 2.856 139 T HA 0.118 4.472 4.350 0.007 0.000 0.306 139 T C 1.553 176.179 174.700 -0.123 0.000 1.062 139 T CA -0.344 61.706 62.100 -0.083 0.000 1.083 139 T CB 1.379 70.185 68.868 -0.104 0.000 0.984 139 T HN 0.623 nan 8.240 nan 0.000 0.542 140 R N 0.437 120.824 120.500 -0.188 0.000 2.091 140 R HA -0.146 4.198 4.340 0.007 0.000 0.238 140 R C 1.454 177.664 176.300 -0.150 0.000 1.136 140 R CA 1.974 57.917 56.100 -0.261 0.000 0.959 140 R CB -0.442 29.674 30.300 -0.305 0.000 0.856 140 R HN 0.729 nan 8.270 nan 0.000 0.437 141 D N 0.038 120.351 120.400 -0.145 0.000 2.178 141 D HA -0.179 4.466 4.640 0.007 0.000 0.202 141 D C 1.749 177.924 176.300 -0.208 0.000 0.974 141 D CA 1.120 55.034 54.000 -0.143 0.000 0.841 141 D CB -0.057 40.659 40.800 -0.140 0.000 0.953 141 D HN 0.324 nan 8.370 nan 0.000 0.478 142 M N 0.232 119.676 119.600 -0.260 0.000 2.098 142 M HA -0.081 4.403 4.480 0.007 0.000 0.262 142 M C 2.043 178.023 176.300 -0.533 0.000 1.072 142 M CA 1.450 56.468 55.300 -0.469 0.000 1.133 142 M CB 0.083 32.438 32.600 -0.409 0.000 1.344 142 M HN -0.013 nan 8.290 nan 0.000 0.414 143 A N 1.525 124.263 122.820 -0.137 0.000 1.933 143 A HA -0.229 4.095 4.320 0.007 0.000 0.218 143 A C 2.066 179.911 177.584 0.436 0.000 1.175 143 A CA 2.128 54.304 52.037 0.231 0.000 0.628 143 A CB -0.924 18.409 19.000 0.555 0.000 0.814 143 A HN 0.734 nan 8.150 nan 0.000 0.444 144 K N -0.045 120.576 120.400 0.367 0.000 2.147 144 K HA -0.159 4.165 4.320 0.007 0.000 0.205 144 K C 1.693 178.426 176.600 0.223 0.000 1.049 144 K CA 1.742 58.260 56.287 0.385 0.000 0.936 144 K CB -0.268 32.375 32.500 0.239 0.000 0.722 144 K HN 0.387 nan 8.250 nan 0.000 0.446 145 K N 0.134 120.531 120.400 -0.005 0.000 2.217 145 K HA -0.057 4.267 4.320 0.007 0.000 0.202 145 K C 1.851 178.489 176.600 0.063 0.000 1.051 145 K CA 1.461 57.704 56.287 -0.073 0.000 0.952 145 K CB -0.150 32.181 32.500 -0.283 0.000 0.736 145 K HN 0.340 nan 8.250 nan 0.000 0.453 146 W N 0.075 121.404 121.300 0.048 0.000 2.358 146 W HA -0.153 4.511 4.660 0.006 0.000 0.303 146 W C 1.701 178.123 176.519 -0.161 0.000 1.208 146 W CA -0.040 57.255 57.345 -0.083 0.000 1.274 146 W CB -0.281 29.078 29.460 -0.167 0.000 1.138 146 W HN -0.029 nan 8.180 nan 0.000 0.515 147 F N 0.955 121.047 119.950 0.237 0.000 2.134 147 F HA -0.230 4.301 4.527 0.007 0.000 0.299 147 F C 2.092 177.941 175.800 0.083 0.000 1.097 147 F CA 1.542 59.606 58.000 0.106 0.000 1.264 147 F CB -0.992 38.017 39.000 0.014 0.000 1.001 147 F HN -0.203 nan 8.300 nan 0.000 0.479 148 D N 0.374 120.918 120.400 0.240 0.000 2.123 148 D HA -0.178 4.466 4.640 0.007 0.000 0.196 148 D C 2.355 178.725 176.300 0.116 0.000 0.992 148 D CA 1.344 55.429 54.000 0.142 0.000 0.833 148 D CB -0.553 40.306 40.800 0.098 0.000 0.954 148 D HN 0.265 nan 8.370 nan 0.000 0.455 149 I N 0.274 120.928 120.570 0.141 0.000 2.493 149 I HA -0.170 4.004 4.170 0.007 0.000 0.254 149 I C 1.838 178.006 176.117 0.086 0.000 1.160 149 I CA 0.674 62.052 61.300 0.130 0.000 1.445 149 I CB 0.064 38.197 38.000 0.220 0.000 1.086 149 I HN -0.030 nan 8.210 nan 0.000 0.433 150 L N -0.278 120.987 121.223 0.069 0.000 2.607 150 L HA 0.111 4.455 4.340 0.007 0.000 0.228 150 L C 0.491 177.387 176.870 0.042 0.000 1.123 150 L CA -0.066 54.791 54.840 0.029 0.000 0.890 150 L CB -0.097 41.946 42.059 -0.026 0.000 1.103 150 L HN 0.078 nan 8.230 nan 0.000 0.468 151 K N 1.164 121.604 120.400 0.067 0.000 3.150 151 K HA -0.156 4.168 4.320 0.007 0.000 0.267 151 K C -0.575 176.067 176.600 0.070 0.000 1.028 151 K CA 0.563 56.887 56.287 0.062 0.000 0.753 151 K CB -1.335 31.188 32.500 0.038 0.000 1.288 151 K HN 0.278 nan 8.250 nan 0.000 0.473 152 I N 0.650 121.295 120.570 0.124 0.000 2.441 152 I HA 0.162 4.336 4.170 0.007 0.000 0.295 152 I C 0.612 176.832 176.117 0.171 0.000 0.994 152 I CA -1.076 60.321 61.300 0.161 0.000 1.144 152 I CB 1.638 39.797 38.000 0.265 0.000 1.314 152 I HN 0.057 nan 8.210 nan 0.000 0.445 153 K N 6.003 126.454 120.400 0.084 0.000 2.489 153 K HA 0.085 4.410 4.320 0.007 0.000 0.278 153 K C -0.124 176.407 176.600 -0.115 0.000 1.000 153 K CA -0.104 56.189 56.287 0.011 0.000 1.012 153 K CB 0.527 33.032 32.500 0.008 0.000 0.903 153 K HN 0.497 nan 8.250 nan 0.000 0.485 154 R N 4.889 125.264 120.500 -0.208 0.000 2.522 154 R HA 0.061 4.406 4.340 0.007 0.000 0.284 154 R C -1.965 173.964 176.300 -0.618 0.000 1.032 154 R CA -1.275 54.494 56.100 -0.551 0.000 1.049 154 R CB 0.103 30.233 30.300 -0.283 0.000 0.956 154 R HN 0.566 nan 8.270 nan 0.000 0.422 155 P HA -0.036 nan 4.420 nan 0.000 0.268 155 P C -0.138 176.845 177.300 -0.529 0.000 1.205 155 P CA -0.034 62.582 63.100 -0.807 0.000 0.771 155 P CB 0.834 31.909 31.700 -1.041 0.000 0.858 156 E N 1.255 121.194 120.200 -0.435 0.000 2.107 156 E HA -0.101 4.253 4.350 0.007 0.000 0.191 156 E C 0.045 176.407 176.600 -0.396 0.000 0.982 156 E CA 1.382 57.583 56.400 -0.333 0.000 0.809 156 E CB -0.255 29.282 29.700 -0.272 0.000 0.756 156 E HN 0.557 nan 8.360 nan 0.000 0.459 157 Y N 0.023 120.145 120.300 -0.297 0.000 2.434 157 Y HA 0.221 4.775 4.550 0.008 0.000 0.341 157 Y C -0.406 175.454 175.900 -0.067 0.000 0.965 157 Y CA -0.602 57.404 58.100 -0.157 0.000 1.205 157 Y CB 0.608 38.962 38.460 -0.177 0.000 1.121 157 Y HN -0.176 nan 8.280 nan 0.000 0.507 158 F N 5.782 125.682 119.950 -0.084 0.000 2.902 158 F HA 0.506 5.037 4.527 0.006 0.000 0.368 158 F C -1.321 174.468 175.800 -0.019 0.000 1.202 158 F CA -2.088 55.867 58.000 -0.076 0.000 1.109 158 F CB 0.356 39.262 39.000 -0.156 0.000 1.418 158 F HN 0.293 nan 8.300 nan 0.000 0.527 159 I N 5.442 126.154 120.570 0.238 0.000 2.331 159 I HA 0.407 4.581 4.170 0.007 0.000 0.292 159 I C 0.390 176.515 176.117 0.013 0.000 0.998 159 I CA -0.185 61.151 61.300 0.060 0.000 1.267 159 I CB 1.793 39.843 38.000 0.083 0.000 1.386 159 I HN 0.626 nan 8.210 nan 0.000 0.476 160 T N 1.841 116.326 114.554 -0.113 0.000 2.773 160 T HA 0.578 4.933 4.350 0.007 0.000 0.278 160 T C 1.042 175.702 174.700 -0.066 0.000 1.011 160 T CA -0.165 61.866 62.100 -0.115 0.000 1.014 160 T CB 1.536 70.233 68.868 -0.286 0.000 1.293 160 T HN 0.482 nan 8.240 nan 0.000 0.554 161 A N 0.981 123.777 122.820 -0.040 0.000 1.903 161 A HA -0.146 4.178 4.320 0.007 0.000 0.219 161 A C 1.803 179.352 177.584 -0.058 0.000 1.191 161 A CA 2.167 54.193 52.037 -0.017 0.000 0.638 161 A CB -1.487 17.520 19.000 0.011 0.000 0.823 161 A HN 0.907 nan 8.150 nan 0.000 0.451 162 N N -0.433 118.215 118.700 -0.086 0.000 2.322 162 N HA 0.064 4.808 4.740 0.007 0.000 0.194 162 N C -0.040 175.412 175.510 -0.096 0.000 1.126 162 N CA 0.282 53.271 53.050 -0.103 0.000 0.845 162 N CB 0.303 38.727 38.487 -0.105 0.000 0.976 162 N HN 0.347 nan 8.380 nan 0.000 0.475 163 D N 0.358 120.705 120.400 -0.088 0.000 2.350 163 D HA 0.008 4.652 4.640 0.007 0.000 0.213 163 D C 0.389 176.656 176.300 -0.056 0.000 1.031 163 D CA 0.446 54.402 54.000 -0.073 0.000 0.861 163 D CB 0.517 41.274 40.800 -0.073 0.000 0.926 163 D HN 0.130 nan 8.370 nan 0.000 0.520 164 V N -2.660 117.217 119.914 -0.062 0.000 2.914 164 V HA 0.420 4.544 4.120 0.007 0.000 0.314 164 V C 0.942 176.985 176.094 -0.085 0.000 1.084 164 V CA -0.976 61.288 62.300 -0.059 0.000 0.963 164 V CB 2.805 34.602 31.823 -0.044 0.000 1.025 164 V HN -0.370 nan 8.190 nan 0.000 0.432 165 K N -0.115 120.227 120.400 -0.095 0.000 2.098 165 K HA 0.192 4.516 4.320 0.007 0.000 0.203 165 K C 0.367 176.877 176.600 -0.149 0.000 1.051 165 K CA 0.816 57.033 56.287 -0.118 0.000 0.957 165 K CB 0.136 32.571 32.500 -0.108 0.000 0.738 165 K HN 0.730 nan 8.250 nan 0.000 0.447 166 Q N 0.215 119.892 119.800 -0.205 0.000 2.316 166 Q HA 0.334 4.678 4.340 0.007 0.000 0.264 166 Q C -0.172 175.752 176.000 -0.127 0.000 0.987 166 Q CA -0.396 55.245 55.803 -0.271 0.000 0.852 166 Q CB 2.050 30.329 28.738 -0.764 0.000 1.287 166 Q HN 0.167 nan 8.270 nan 0.000 0.448 167 G N 1.486 110.255 108.800 -0.051 0.000 2.488 167 G HA2 0.368 4.332 3.960 0.007 0.000 0.318 167 G HA3 0.368 4.332 3.960 0.007 0.000 0.318 167 G C -0.455 174.487 174.900 0.069 0.000 1.188 167 G CA -0.701 44.410 45.100 0.020 0.000 0.944 167 G HN 0.396 nan 8.290 nan 0.000 0.495 168 K N 1.098 121.561 120.400 0.105 0.000 2.527 168 K HA 0.040 4.364 4.320 0.007 0.000 0.278 168 K C -1.512 175.152 176.600 0.108 0.000 0.981 168 K CA -0.537 55.847 56.287 0.161 0.000 1.009 168 K CB 0.994 33.629 32.500 0.224 0.000 0.895 168 K HN 0.272 nan 8.250 nan 0.000 0.493 169 P HA -0.096 nan 4.420 nan 0.000 0.253 169 P C -0.337 177.058 177.300 0.158 0.000 1.260 169 P CA 0.520 63.718 63.100 0.164 0.000 0.800 169 P CB 0.144 31.933 31.700 0.149 0.000 1.162 170 H N 2.972 122.069 119.070 0.045 0.000 2.815 170 H HA 0.069 4.629 4.556 0.007 0.000 0.350 170 H C -1.227 174.151 175.328 0.084 0.000 1.080 170 H CA -0.955 55.122 56.048 0.049 0.000 1.433 170 H CB 1.269 31.042 29.762 0.019 0.000 1.432 170 H HN -0.054 nan 8.280 nan 0.000 0.592 171 P HA -0.120 nan 4.420 nan 0.000 0.230 171 P C 1.175 178.621 177.300 0.243 0.000 1.158 171 P CA 0.761 63.942 63.100 0.134 0.000 0.769 171 P CB 0.168 31.875 31.700 0.011 0.000 0.807 172 E N 0.968 121.432 120.200 0.440 0.000 2.086 172 E HA -0.199 4.155 4.350 0.007 0.000 0.205 172 E C -0.648 176.027 176.600 0.125 0.000 1.027 172 E CA 2.126 58.686 56.400 0.266 0.000 0.830 172 E CB -1.235 28.564 29.700 0.166 0.000 0.751 172 E HN 0.247 nan 8.360 nan 0.000 0.456 173 P HA -0.162 nan 4.420 nan 0.000 0.215 173 P C 0.731 178.001 177.300 -0.049 0.000 1.153 173 P CA 1.421 64.479 63.100 -0.071 0.000 0.853 173 P CB -0.212 31.348 31.700 -0.233 0.000 0.788 174 Y N -0.849 119.538 120.300 0.146 0.000 2.337 174 Y HA 0.010 4.563 4.550 0.006 0.000 0.293 174 Y C 2.495 178.467 175.900 0.119 0.000 1.123 174 Y CA 0.453 58.635 58.100 0.136 0.000 1.201 174 Y CB -1.395 37.142 38.460 0.129 0.000 1.011 174 Y HN -0.171 nan 8.280 nan 0.000 0.545 175 L N -0.017 121.352 121.223 0.244 0.000 2.017 175 L HA -0.249 4.095 4.340 0.007 0.000 0.208 175 L C 2.538 179.495 176.870 0.145 0.000 1.073 175 L CA 1.702 56.645 54.840 0.172 0.000 0.745 175 L CB -0.496 41.648 42.059 0.143 0.000 0.894 175 L HN 0.112 nan 8.230 nan 0.000 0.432 176 K N 0.169 120.647 120.400 0.129 0.000 2.063 176 K HA -0.170 4.154 4.320 0.007 0.000 0.208 176 K C 2.024 178.699 176.600 0.125 0.000 1.048 176 K CA 1.543 57.893 56.287 0.104 0.000 0.928 176 K CB -0.331 32.215 32.500 0.077 0.000 0.713 176 K HN 0.332 nan 8.250 nan 0.000 0.442 177 G N 1.678 110.574 108.800 0.160 0.000 2.433 177 G HA2 -0.310 3.654 3.960 0.007 0.000 0.216 177 G HA3 -0.310 3.654 3.960 0.007 0.000 0.216 177 G C 1.510 176.504 174.900 0.157 0.000 1.186 177 G CA 1.158 46.368 45.100 0.183 0.000 0.779 177 G HN 0.499 nan 8.290 nan 0.000 0.543 178 R N 0.231 120.839 120.500 0.181 0.000 2.092 178 R HA 0.006 4.350 4.340 0.007 0.000 0.231 178 R C 2.095 178.476 176.300 0.135 0.000 1.119 178 R CA 1.560 57.762 56.100 0.169 0.000 0.970 178 R CB -0.651 29.753 30.300 0.173 0.000 0.864 178 R HN 0.182 nan 8.270 nan 0.000 0.440 179 N N 1.086 119.850 118.700 0.107 0.000 2.120 179 N HA -0.096 4.648 4.740 0.007 0.000 0.188 179 N C 1.984 177.520 175.510 0.044 0.000 1.024 179 N CA 1.736 54.825 53.050 0.066 0.000 0.852 179 N CB -0.743 37.781 38.487 0.062 0.000 1.003 179 N HN 0.504 nan 8.380 nan 0.000 0.424 180 G N 0.902 109.740 108.800 0.063 0.000 2.432 180 G HA2 -0.131 3.833 3.960 0.007 0.000 0.219 180 G HA3 -0.131 3.833 3.960 0.007 0.000 0.219 180 G C 1.384 176.265 174.900 -0.033 0.000 1.135 180 G CA 0.277 45.415 45.100 0.063 0.000 0.767 180 G HN 0.268 nan 8.290 nan 0.000 0.550 181 L N 0.172 121.356 121.223 -0.064 0.000 2.599 181 L HA 0.252 4.596 4.340 0.007 0.000 0.230 181 L C 1.915 178.784 176.870 -0.002 0.000 1.141 181 L CA 0.438 55.216 54.840 -0.103 0.000 0.877 181 L CB -0.042 42.003 42.059 -0.023 0.000 1.009 181 L HN 0.367 nan 8.230 nan 0.000 0.447 182 G N -0.031 108.726 108.800 -0.072 0.000 2.132 182 G HA2 -0.295 3.669 3.960 0.007 0.000 0.228 182 G HA3 -0.295 3.669 3.960 0.007 0.000 0.228 182 G C -0.076 174.440 174.900 -0.640 0.000 1.000 182 G CA -0.440 44.482 45.100 -0.296 0.000 0.693 182 G HN 0.244 nan 8.290 nan 0.000 0.515 183 F N 1.697 121.640 119.950 -0.011 0.000 2.584 183 F HA 0.362 4.892 4.527 0.005 0.000 0.328 183 F C -1.767 174.033 175.800 -0.001 0.000 1.407 183 F CA -2.179 55.813 58.000 -0.014 0.000 1.145 183 F CB 1.645 40.630 39.000 -0.025 0.000 1.440 183 F HN -0.063 nan 8.300 nan 0.000 0.580 184 P HA 0.061 nan 4.420 nan 0.000 0.270 184 P C 0.440 177.791 177.300 0.084 0.000 1.223 184 P CA -0.027 63.114 63.100 0.069 0.000 0.785 184 P CB 1.332 33.047 31.700 0.026 0.000 0.923 185 I N 1.731 122.347 120.570 0.076 0.000 2.826 185 I HA -0.095 4.079 4.170 0.007 0.000 0.295 185 I C 1.327 177.476 176.117 0.053 0.000 1.213 185 I CA 0.736 62.078 61.300 0.069 0.000 1.436 185 I CB -0.290 37.748 38.000 0.063 0.000 1.348 185 I HN 0.323 nan 8.210 nan 0.000 0.570 186 N N 5.889 124.620 118.700 0.051 0.000 2.609 186 N HA 0.120 4.864 4.740 0.007 0.000 0.234 186 N C 0.477 176.011 175.510 0.039 0.000 1.001 186 N CA -0.299 52.773 53.050 0.038 0.000 0.926 186 N CB 1.036 39.543 38.487 0.032 0.000 1.130 186 N HN 0.452 nan 8.380 nan 0.000 0.510 187 E N 1.593 121.814 120.200 0.035 0.000 2.106 187 E HA -0.197 4.157 4.350 0.007 0.000 0.192 187 E C 1.354 177.974 176.600 0.033 0.000 0.984 187 E CA 1.217 57.638 56.400 0.036 0.000 0.806 187 E CB 0.174 29.891 29.700 0.029 0.000 0.750 187 E HN 0.600 nan 8.360 nan 0.000 0.458 188 Q N 0.473 120.290 119.800 0.028 0.000 2.123 188 Q HA -0.079 4.266 4.340 0.007 0.000 0.199 188 Q C -0.164 175.853 176.000 0.029 0.000 0.966 188 Q CA 1.251 57.069 55.803 0.025 0.000 0.845 188 Q CB 0.430 29.180 28.738 0.019 0.000 0.907 188 Q HN 0.033 nan 8.270 nan 0.000 0.439 189 D N -0.757 119.661 120.400 0.030 0.000 2.405 189 D HA 0.179 4.823 4.640 0.007 0.000 0.264 189 D C -2.206 174.113 176.300 0.031 0.000 1.240 189 D CA -1.995 52.024 54.000 0.032 0.000 0.893 189 D CB 1.324 42.136 40.800 0.020 0.000 1.198 189 D HN 0.043 nan 8.370 nan 0.000 0.514 190 P HA -0.116 nan 4.420 nan 0.000 0.225 190 P C 1.168 178.467 177.300 -0.002 0.000 1.148 190 P CA 0.606 63.748 63.100 0.070 0.000 0.779 190 P CB 0.137 31.927 31.700 0.149 0.000 0.780 191 S N -0.652 115.049 115.700 0.003 0.000 2.555 191 S HA -0.005 4.469 4.470 0.007 0.000 0.230 191 S C 1.694 176.153 174.600 -0.233 0.000 0.978 191 S CA 0.492 58.594 58.200 -0.162 0.000 0.934 191 S CB -0.743 62.468 63.200 0.017 0.000 0.766 191 S HN 0.165 nan 8.310 nan 0.000 0.533 192 K N 0.683 121.012 120.400 -0.120 0.000 2.400 192 K HA 0.219 4.543 4.320 0.007 0.000 0.194 192 K C 0.273 176.850 176.600 -0.038 0.000 1.033 192 K CA 0.283 56.530 56.287 -0.067 0.000 1.021 192 K CB 0.280 32.777 32.500 -0.004 0.000 0.808 192 K HN 0.276 nan 8.250 nan 0.000 0.505 193 S N 1.333 116.963 115.700 -0.117 0.000 2.383 193 S HA 0.244 4.718 4.470 0.007 0.000 0.196 193 S C -1.469 172.955 174.600 -0.292 0.000 1.364 193 S CA -0.765 57.418 58.200 -0.028 0.000 1.212 193 S CB 0.197 63.480 63.200 0.140 0.000 1.171 193 S HN 0.011 nan 8.310 nan 0.000 0.456 194 K N 3.103 123.133 120.400 -0.617 0.000 2.334 194 K HA 0.567 4.891 4.320 0.007 0.000 0.265 194 K C -1.060 175.208 176.600 -0.553 0.000 1.039 194 K CA -0.596 55.036 56.287 -1.091 0.000 0.920 194 K CB 1.672 33.182 32.500 -1.649 0.000 1.160 194 K HN 0.313 nan 8.250 nan 0.000 0.451 195 V N 3.372 123.194 119.914 -0.153 0.000 2.588 195 V HA 0.332 4.456 4.120 0.007 0.000 0.304 195 V C -0.295 175.902 176.094 0.171 0.000 1.042 195 V CA -1.027 61.287 62.300 0.023 0.000 0.877 195 V CB 1.992 33.840 31.823 0.043 0.000 0.996 195 V HN 0.382 nan 8.190 nan 0.000 0.425 196 V N 4.976 124.963 119.914 0.122 0.000 2.483 196 V HA 0.547 4.671 4.120 0.007 0.000 0.295 196 V C -0.141 175.877 176.094 -0.127 0.000 1.035 196 V CA -0.659 61.637 62.300 -0.007 0.000 0.896 196 V CB 1.925 33.733 31.823 -0.025 0.000 0.986 196 V HN 0.591 nan 8.190 nan 0.000 0.447 197 V N 4.684 124.430 119.914 -0.280 0.000 2.459 197 V HA 0.512 4.636 4.120 0.007 0.000 0.295 197 V C -0.683 175.182 176.094 -0.381 0.000 1.029 197 V CA -0.425 61.679 62.300 -0.326 0.000 0.874 197 V CB 1.591 33.089 31.823 -0.542 0.000 0.985 197 V HN 0.685 nan 8.190 nan 0.000 0.438 198 F N 3.432 123.228 119.950 -0.256 0.000 2.411 198 F HA 0.654 5.185 4.527 0.007 0.000 0.352 198 F C 0.497 176.342 175.800 0.075 0.000 1.123 198 F CA -0.252 57.687 58.000 -0.102 0.000 1.044 198 F CB 1.349 40.229 39.000 -0.201 0.000 1.135 198 F HN 0.350 nan 8.300 nan 0.000 0.461 199 E N 2.024 122.367 120.200 0.239 0.000 2.390 199 E HA 0.119 4.473 4.350 0.007 0.000 0.277 199 E C -0.507 176.223 176.600 0.218 0.000 0.939 199 E CA -0.261 56.286 56.400 0.245 0.000 0.769 199 E CB 2.204 32.016 29.700 0.187 0.000 1.251 199 E HN 0.695 nan 8.360 nan 0.000 0.450 200 D N -0.317 120.223 120.400 0.233 0.000 2.423 200 D HA 0.162 4.806 4.640 0.007 0.000 0.208 200 D C 0.184 176.657 176.300 0.288 0.000 1.068 200 D CA -0.030 54.100 54.000 0.216 0.000 0.860 200 D CB 0.624 41.516 40.800 0.153 0.000 0.992 200 D HN 0.252 nan 8.370 nan 0.000 0.504 201 A N 1.033 124.027 122.820 0.290 0.000 2.350 201 A HA 0.577 4.902 4.320 0.007 0.000 0.324 201 A C -2.015 175.728 177.584 0.264 0.000 1.118 201 A CA -1.496 50.752 52.037 0.350 0.000 0.783 201 A CB 1.951 21.173 19.000 0.369 0.000 1.236 201 A HN -0.224 nan 8.150 nan 0.000 0.457 202 P HA -0.249 nan 4.420 nan 0.000 0.216 202 P C 1.696 179.124 177.300 0.213 0.000 1.154 202 P CA 2.658 65.850 63.100 0.153 0.000 0.865 202 P CB 0.204 31.979 31.700 0.125 0.000 0.789 203 A N -0.484 122.521 122.820 0.307 0.000 1.908 203 A HA -0.109 4.215 4.320 0.007 0.000 0.218 203 A C 2.480 180.249 177.584 0.309 0.000 1.181 203 A CA 2.158 54.406 52.037 0.351 0.000 0.627 203 A CB -1.799 17.527 19.000 0.542 0.000 0.818 203 A HN 0.310 nan 8.150 nan 0.000 0.445 204 G N -0.459 108.537 108.800 0.327 0.000 2.430 204 G HA2 -0.043 3.921 3.960 0.007 0.000 0.216 204 G HA3 -0.043 3.921 3.960 0.007 0.000 0.216 204 G C 1.497 176.572 174.900 0.292 0.000 1.146 204 G CA 0.918 46.246 45.100 0.380 0.000 0.793 204 G HN 0.462 nan 8.290 nan 0.000 0.537 205 I N 1.342 122.027 120.570 0.191 0.000 2.252 205 I HA -0.108 4.066 4.170 0.007 0.000 0.245 205 I C 3.252 179.417 176.117 0.080 0.000 1.102 205 I CA 0.947 62.303 61.300 0.093 0.000 1.385 205 I CB -0.122 37.915 38.000 0.061 0.000 1.064 205 I HN 0.217 nan 8.210 nan 0.000 0.414 206 A N 0.730 123.615 122.820 0.108 0.000 1.902 206 A HA -0.181 4.143 4.320 0.007 0.000 0.217 206 A C 2.536 180.186 177.584 0.111 0.000 1.181 206 A CA 1.922 54.012 52.037 0.088 0.000 0.623 206 A CB -0.903 18.155 19.000 0.097 0.000 0.818 206 A HN 0.425 nan 8.150 nan 0.000 0.443 207 A N -0.480 122.454 122.820 0.191 0.000 1.877 207 A HA 0.114 4.438 4.320 0.007 0.000 0.216 207 A C 2.444 180.191 177.584 0.272 0.000 1.186 207 A CA 1.992 54.182 52.037 0.255 0.000 0.620 207 A CB -1.454 17.768 19.000 0.370 0.000 0.822 207 A HN 0.749 nan 8.150 nan 0.000 0.443 208 G N -0.326 108.588 108.800 0.190 0.000 2.440 208 G HA2 -0.228 3.736 3.960 0.007 0.000 0.218 208 G HA3 -0.228 3.736 3.960 0.007 0.000 0.218 208 G C 1.654 176.533 174.900 -0.034 0.000 1.154 208 G CA 1.076 46.114 45.100 -0.103 0.000 0.767 208 G HN 0.415 nan 8.290 nan 0.000 0.552 209 K N 0.841 121.236 120.400 -0.008 0.000 2.057 209 K HA 0.029 4.353 4.320 0.007 0.000 0.207 209 K C 2.843 179.450 176.600 0.011 0.000 1.049 209 K CA 1.146 57.427 56.287 -0.009 0.000 0.931 209 K CB -0.564 31.927 32.500 -0.014 0.000 0.714 209 K HN 0.279 nan 8.250 nan 0.000 0.440 210 A N 1.041 123.876 122.820 0.025 0.000 2.067 210 A HA 0.008 4.332 4.320 0.007 0.000 0.219 210 A C 1.995 179.595 177.584 0.027 0.000 1.158 210 A CA 1.487 53.531 52.037 0.011 0.000 0.661 210 A CB -0.258 18.732 19.000 -0.017 0.000 0.801 210 A HN 0.264 nan 8.150 nan 0.000 0.452 211 A N -1.332 121.529 122.820 0.067 0.000 2.302 211 A HA 0.438 4.762 4.320 0.007 0.000 0.219 211 A C 1.585 179.214 177.584 0.075 0.000 1.243 211 A CA 0.898 52.990 52.037 0.093 0.000 0.856 211 A CB -1.130 17.974 19.000 0.175 0.000 0.893 211 A HN 1.778 nan 8.150 nan 0.000 0.491 212 G N -1.487 107.345 108.800 0.053 0.000 2.160 212 G HA2 -0.274 3.690 3.960 0.007 0.000 0.251 212 G HA3 -0.274 3.690 3.960 0.007 0.000 0.251 212 G C 0.207 175.157 174.900 0.084 0.000 1.008 212 G CA 0.240 45.378 45.100 0.064 0.000 0.724 212 G HN 0.609 nan 8.290 nan 0.000 0.514 213 C N -0.251 119.076 119.300 0.046 0.000 2.351 213 C HA 0.696 5.160 4.460 0.007 0.000 0.359 213 C C 0.951 175.947 174.990 0.009 0.000 1.193 213 C CA -0.853 58.193 59.018 0.045 0.000 2.270 213 C CB 1.512 29.216 27.740 -0.060 0.000 2.369 213 C HN 0.598 nan 8.230 nan 0.000 0.553 214 K N 1.689 122.108 120.400 0.031 0.000 2.218 214 K HA 0.483 4.807 4.320 0.007 0.000 0.276 214 K C -0.849 175.636 176.600 -0.191 0.000 1.022 214 K CA -0.198 56.005 56.287 -0.139 0.000 0.946 214 K CB 0.356 32.688 32.500 -0.280 0.000 1.000 214 K HN 0.479 nan 8.250 nan 0.000 0.468 215 I N 4.722 125.159 120.570 -0.221 0.000 2.406 215 I HA 0.203 4.377 4.170 0.007 0.000 0.290 215 I C -0.484 175.475 176.117 -0.264 0.000 0.999 215 I CA -0.888 60.273 61.300 -0.233 0.000 1.124 215 I CB 1.529 39.435 38.000 -0.156 0.000 1.289 215 I HN 0.300 nan 8.210 nan 0.000 0.441 216 V N 5.474 125.182 119.914 -0.344 0.000 2.333 216 V HA 0.483 4.607 4.120 0.007 0.000 0.274 216 V C 0.845 176.884 176.094 -0.092 0.000 1.028 216 V CA -0.587 61.548 62.300 -0.274 0.000 0.851 216 V CB 1.197 32.731 31.823 -0.481 0.000 1.000 216 V HN 0.915 nan 8.190 nan 0.000 0.456 217 G N 5.848 114.629 108.800 -0.032 0.000 2.370 217 G HA2 0.554 4.518 3.960 0.007 0.000 0.272 217 G HA3 0.554 4.518 3.960 0.007 0.000 0.272 217 G C -0.442 174.508 174.900 0.084 0.000 1.208 217 G CA -0.421 44.706 45.100 0.045 0.000 0.856 217 G HN 0.492 nan 8.290 nan 0.000 0.500 218 I N 2.142 122.780 120.570 0.114 0.000 2.339 218 I HA 0.281 4.455 4.170 0.007 0.000 0.290 218 I C 0.787 176.954 176.117 0.082 0.000 0.994 218 I CA -1.253 60.094 61.300 0.080 0.000 1.191 218 I CB 1.257 39.299 38.000 0.070 0.000 1.343 218 I HN 0.531 nan 8.210 nan 0.000 0.458 219 A N 4.837 127.695 122.820 0.064 0.000 3.135 219 A HA 0.312 4.636 4.320 0.007 0.000 0.253 219 A C 1.317 178.917 177.584 0.026 0.000 1.638 219 A CA -0.020 52.060 52.037 0.072 0.000 1.295 219 A CB -0.772 18.272 19.000 0.072 0.000 1.106 219 A HN 0.848 nan 8.150 nan 0.000 0.648 220 T N -2.913 111.645 114.554 0.006 0.000 3.115 220 T HA -0.060 4.294 4.350 0.007 0.000 0.235 220 T C 1.785 176.404 174.700 -0.136 0.000 0.999 220 T CA 1.532 63.601 62.100 -0.051 0.000 1.276 220 T CB -0.827 68.013 68.868 -0.046 0.000 0.967 220 T HN 0.228 nan 8.240 nan 0.000 0.420 221 T N 1.520 115.948 114.554 -0.211 0.000 2.720 221 T HA 0.149 4.503 4.350 0.007 0.000 0.268 221 T C 0.073 174.315 174.700 -0.764 0.000 1.037 221 T CA 1.056 62.837 62.100 -0.531 0.000 1.144 221 T CB -0.450 68.020 68.868 -0.664 0.000 0.864 221 T HN 0.309 nan 8.240 nan 0.000 0.444 222 F N 1.145 120.977 119.950 -0.197 0.000 2.598 222 F HA 0.474 5.005 4.527 0.007 0.000 0.327 222 F C 0.182 175.938 175.800 -0.072 0.000 1.057 222 F CA -1.983 55.880 58.000 -0.228 0.000 0.957 222 F CB 1.115 39.898 39.000 -0.362 0.000 1.278 222 F HN -0.009 nan 8.300 nan 0.000 0.484 223 D N 0.243 120.752 120.400 0.182 0.000 2.466 223 D HA 0.180 4.824 4.640 0.007 0.000 0.262 223 D C 0.997 177.400 176.300 0.172 0.000 1.177 223 D CA -0.533 53.548 54.000 0.135 0.000 1.035 223 D CB 0.467 41.317 40.800 0.083 0.000 1.105 223 D HN 0.417 nan 8.370 nan 0.000 0.551 224 L N 0.238 121.524 121.223 0.104 0.000 2.012 224 L HA -0.151 4.193 4.340 0.007 0.000 0.210 224 L C 1.328 178.221 176.870 0.038 0.000 1.073 224 L CA 2.046 56.927 54.840 0.067 0.000 0.748 224 L CB -0.900 41.189 42.059 0.050 0.000 0.891 224 L HN 0.358 nan 8.230 nan 0.000 0.431 225 D N -0.916 119.518 120.400 0.056 0.000 2.123 225 D HA -0.262 4.382 4.640 0.007 0.000 0.196 225 D C 2.015 178.340 176.300 0.042 0.000 0.992 225 D CA 1.753 55.770 54.000 0.028 0.000 0.833 225 D CB -0.334 40.496 40.800 0.050 0.000 0.954 225 D HN 0.469 nan 8.370 nan 0.000 0.455 226 F N 0.909 120.844 119.950 -0.025 0.000 2.128 226 F HA -0.028 4.504 4.527 0.007 0.000 0.295 226 F C 2.146 177.879 175.800 -0.112 0.000 1.100 226 F CA 0.925 58.894 58.000 -0.052 0.000 1.260 226 F CB -0.108 38.902 39.000 0.017 0.000 1.009 226 F HN -0.144 nan 8.300 nan 0.000 0.476 227 L N 0.087 121.385 121.223 0.124 0.000 2.291 227 L HA -0.139 4.205 4.340 0.007 0.000 0.214 227 L C 2.123 178.896 176.870 -0.161 0.000 1.120 227 L CA 0.960 55.802 54.840 0.003 0.000 0.799 227 L CB -0.565 41.555 42.059 0.102 0.000 0.925 227 L HN 0.068 nan 8.230 nan 0.000 0.446 228 K N -0.099 120.172 120.400 -0.214 0.000 2.360 228 K HA -0.123 4.202 4.320 0.007 0.000 0.201 228 K C 1.330 177.744 176.600 -0.309 0.000 1.046 228 K CA 0.712 56.782 56.287 -0.363 0.000 0.945 228 K CB 0.149 32.387 32.500 -0.437 0.000 0.750 228 K HN 0.185 nan 8.250 nan 0.000 0.464 229 E N 0.474 120.490 120.200 -0.306 0.000 2.479 229 E HA 0.047 4.401 4.350 0.007 0.000 0.193 229 E C 0.026 176.453 176.600 -0.288 0.000 1.049 229 E CA 0.460 56.679 56.400 -0.301 0.000 0.870 229 E CB 0.381 29.870 29.700 -0.351 0.000 0.944 229 E HN 0.076 nan 8.360 nan 0.000 0.492 230 K N -0.672 119.570 120.400 -0.263 0.000 2.280 230 K HA 0.438 4.762 4.320 0.007 0.000 0.234 230 K C 1.010 177.533 176.600 -0.129 0.000 1.028 230 K CA -0.729 55.439 56.287 -0.198 0.000 0.882 230 K CB 1.020 33.407 32.500 -0.187 0.000 1.194 230 K HN -0.041 nan 8.250 nan 0.000 0.458 231 G N 0.390 109.136 108.800 -0.090 0.000 3.210 231 G HA2 0.020 3.984 3.960 0.007 0.000 0.220 231 G HA3 0.020 3.984 3.960 0.007 0.000 0.220 231 G C 0.534 175.389 174.900 -0.075 0.000 1.200 231 G CA -0.286 44.770 45.100 -0.074 0.000 0.834 231 G HN 0.563 nan 8.290 nan 0.000 0.524 232 C N -0.446 118.810 119.300 -0.075 0.000 2.652 232 C HA 0.365 4.829 4.460 0.007 0.000 0.412 232 C C 1.080 176.014 174.990 -0.093 0.000 1.294 232 C CA -0.946 58.023 59.018 -0.082 0.000 2.127 232 C CB 1.205 28.910 27.740 -0.057 0.000 2.691 232 C HN 0.387 nan 8.230 nan 0.000 0.615 233 D N -0.015 120.299 120.400 -0.145 0.000 2.327 233 D HA 0.213 4.857 4.640 0.007 0.000 0.205 233 D C 0.250 176.419 176.300 -0.220 0.000 0.989 233 D CA 0.925 54.816 54.000 -0.182 0.000 0.873 233 D CB 0.552 41.197 40.800 -0.259 0.000 0.955 233 D HN 0.715 nan 8.370 nan 0.000 0.515 234 I N 0.472 120.901 120.570 -0.235 0.000 2.752 234 I HA 0.296 4.470 4.170 0.007 0.000 0.295 234 I C -1.812 174.223 176.117 -0.138 0.000 1.219 234 I CA -0.727 60.394 61.300 -0.299 0.000 1.030 234 I CB 2.483 40.079 38.000 -0.673 0.000 1.259 234 I HN -0.324 nan 8.210 nan 0.000 0.423 235 I N 7.587 128.148 120.570 -0.015 0.000 2.436 235 I HA 0.504 4.678 4.170 0.007 0.000 0.289 235 I C -0.570 175.611 176.117 0.108 0.000 1.010 235 I CA -0.864 60.471 61.300 0.060 0.000 1.098 235 I CB 1.884 39.941 38.000 0.095 0.000 1.266 235 I HN 0.336 nan 8.210 nan 0.000 0.434 236 V N 2.552 122.532 119.914 0.109 0.000 2.864 236 V HA 0.483 4.607 4.120 0.007 0.000 0.314 236 V C 0.741 176.883 176.094 0.080 0.000 1.073 236 V CA -0.777 61.604 62.300 0.135 0.000 0.956 236 V CB 2.007 33.947 31.823 0.194 0.000 1.023 236 V HN 0.843 nan 8.190 nan 0.000 0.435 237 K N 2.081 122.522 120.400 0.068 0.000 2.057 237 K HA -0.063 4.261 4.320 0.007 0.000 0.206 237 K C 0.530 177.128 176.600 -0.004 0.000 1.050 237 K CA 2.064 58.372 56.287 0.034 0.000 0.935 237 K CB 0.057 32.577 32.500 0.032 0.000 0.715 237 K HN 1.080 nan 8.250 nan 0.000 0.439 238 N N -3.224 115.461 118.700 -0.024 0.000 3.395 238 N HA 0.032 4.776 4.740 0.007 0.000 0.293 238 N C -0.204 175.235 175.510 -0.118 0.000 1.489 238 N CA -0.704 52.277 53.050 -0.115 0.000 0.871 238 N CB 0.003 38.473 38.487 -0.029 0.000 1.649 238 N HN -0.139 nan 8.380 nan 0.000 0.501 239 H N -0.307 118.827 119.070 0.107 0.000 2.547 239 H HA 0.189 4.749 4.556 0.006 0.000 0.266 239 H C 0.066 175.433 175.328 0.065 0.000 0.988 239 H CA 0.514 56.622 56.048 0.101 0.000 1.147 239 H CB 0.215 30.008 29.762 0.051 0.000 1.365 239 H HN 0.623 nan 8.280 nan 0.000 0.589 240 E N 0.366 120.646 120.200 0.133 0.000 2.409 240 E HA -0.053 4.301 4.350 0.007 0.000 0.198 240 E C 1.484 178.141 176.600 0.095 0.000 1.024 240 E CA 0.286 56.739 56.400 0.089 0.000 0.861 240 E CB 0.219 29.954 29.700 0.057 0.000 0.788 240 E HN 0.160 nan 8.360 nan 0.000 0.521 241 S N 0.335 116.113 115.700 0.131 0.000 2.562 241 S HA 0.091 4.565 4.470 0.007 0.000 0.221 241 S C 0.590 175.302 174.600 0.187 0.000 0.975 241 S CA 0.402 58.706 58.200 0.172 0.000 0.918 241 S CB 0.191 63.530 63.200 0.232 0.000 0.772 241 S HN 0.125 nan 8.310 nan 0.000 0.531 242 I N 1.403 122.057 120.570 0.139 0.000 2.498 242 I HA 0.461 4.636 4.170 0.007 0.000 0.290 242 I C -0.197 175.915 176.117 -0.009 0.000 1.032 242 I CA -0.607 60.723 61.300 0.050 0.000 1.073 242 I CB 1.965 40.062 38.000 0.162 0.000 1.251 242 I HN -0.140 nan 8.210 nan 0.000 0.426 243 R N 3.946 124.402 120.500 -0.073 0.000 2.867 243 R HA 0.812 5.157 4.340 0.007 0.000 0.268 243 R C -1.245 175.004 176.300 -0.086 0.000 1.014 243 R CA -0.972 55.088 56.100 -0.066 0.000 0.946 243 R CB 2.973 33.250 30.300 -0.038 0.000 1.208 243 R HN 0.473 nan 8.270 nan 0.000 0.477 244 V N -1.106 118.763 119.914 -0.075 0.000 2.715 244 V HA 0.832 4.956 4.120 0.007 0.000 0.310 244 V C 0.265 176.340 176.094 -0.032 0.000 1.054 244 V CA -0.569 61.697 62.300 -0.056 0.000 0.928 244 V CB 1.507 33.288 31.823 -0.071 0.000 1.007 244 V HN 0.876 nan 8.190 nan 0.000 0.437 245 G N 2.194 110.990 108.800 -0.007 0.000 2.695 245 G HA2 0.469 4.433 3.960 0.007 0.000 0.213 245 G HA3 0.469 4.433 3.960 0.007 0.000 0.213 245 G C -0.430 174.487 174.900 0.028 0.000 1.406 245 G CA -0.707 44.398 45.100 0.008 0.000 1.049 245 G HN 0.819 nan 8.290 nan 0.000 0.573 246 E N -0.489 119.733 120.200 0.038 0.000 2.249 246 E HA 0.193 4.547 4.350 0.007 0.000 0.280 246 E C -1.158 175.503 176.600 0.101 0.000 1.016 246 E CA -0.452 55.986 56.400 0.064 0.000 0.830 246 E CB 1.554 31.278 29.700 0.040 0.000 1.081 246 E HN 0.360 nan 8.360 nan 0.000 0.395 247 Y N 3.494 123.800 120.300 0.010 0.000 2.610 247 Y HA -0.024 4.529 4.550 0.006 0.000 0.332 247 Y C -0.158 175.754 175.900 0.019 0.000 1.201 247 Y CA 0.067 58.178 58.100 0.019 0.000 1.465 247 Y CB 0.352 38.830 38.460 0.030 0.000 1.283 247 Y HN 0.360 nan 8.280 nan 0.000 0.563 248 N N 4.636 122.956 118.700 -0.633 0.000 2.518 248 N HA 0.320 5.064 4.740 0.007 0.000 0.254 248 N C 0.206 175.204 175.510 -0.853 0.000 0.979 248 N CA 0.273 53.003 53.050 -0.534 0.000 0.930 248 N CB 1.249 39.581 38.487 -0.259 0.000 1.152 248 N HN 0.827 nan 8.380 nan 0.000 0.505 249 A N 2.941 125.354 122.820 -0.679 0.000 1.978 249 A HA -0.176 4.148 4.320 0.007 0.000 0.220 249 A C 1.846 179.321 177.584 -0.182 0.000 1.170 249 A CA 1.664 53.468 52.037 -0.389 0.000 0.636 249 A CB -0.391 18.577 19.000 -0.052 0.000 0.810 249 A HN 0.719 nan 8.150 nan 0.000 0.448 250 E N 0.305 120.413 120.200 -0.153 0.000 2.051 250 E HA -0.149 4.205 4.350 0.007 0.000 0.192 250 E C 1.962 178.525 176.600 -0.062 0.000 0.991 250 E CA 2.287 58.641 56.400 -0.077 0.000 0.799 250 E CB -0.445 29.217 29.700 -0.063 0.000 0.748 250 E HN 0.620 nan 8.360 nan 0.000 0.449 251 T N -2.763 111.734 114.554 -0.096 0.000 3.086 251 T HA 0.101 4.455 4.350 0.007 0.000 0.250 251 T C 0.324 175.008 174.700 -0.026 0.000 1.074 251 T CA 0.459 62.525 62.100 -0.056 0.000 0.988 251 T CB -0.062 68.764 68.868 -0.069 0.000 0.988 251 T HN 0.133 nan 8.240 nan 0.000 0.530 252 D N 1.387 121.747 120.400 -0.067 0.000 2.708 252 D HA -0.141 4.504 4.640 0.007 0.000 0.236 252 D C -0.369 175.976 176.300 0.076 0.000 1.146 252 D CA 0.803 54.856 54.000 0.088 0.000 0.662 252 D CB -1.256 39.737 40.800 0.322 0.000 1.059 252 D HN 0.775 nan 8.370 nan 0.000 0.428 253 E N -1.345 118.807 120.200 -0.080 0.000 2.320 253 E HA 0.721 5.075 4.350 0.007 0.000 0.264 253 E C -0.536 176.085 176.600 0.035 0.000 0.923 253 E CA -1.145 55.229 56.400 -0.043 0.000 0.796 253 E CB 2.258 31.910 29.700 -0.081 0.000 1.262 253 E HN -0.054 nan 8.360 nan 0.000 0.428 254 V N 1.121 121.074 119.914 0.066 0.000 2.735 254 V HA 0.192 4.316 4.120 0.007 0.000 0.310 254 V C -0.576 175.551 176.094 0.055 0.000 1.061 254 V CA -0.777 61.581 62.300 0.097 0.000 0.913 254 V CB 1.874 33.776 31.823 0.132 0.000 1.005 254 V HN 0.642 nan 8.190 nan 0.000 0.428 255 E N 3.027 123.254 120.200 0.045 0.000 2.180 255 E HA 0.321 4.675 4.350 0.007 0.000 0.283 255 E C -1.210 175.406 176.600 0.026 0.000 1.061 255 E CA -0.604 55.819 56.400 0.039 0.000 0.861 255 E CB 1.157 30.874 29.700 0.028 0.000 1.056 255 E HN 0.494 nan 8.360 nan 0.000 0.407 256 L N 6.507 127.749 121.223 0.031 0.000 2.276 256 L HA 0.425 4.769 4.340 0.007 0.000 0.286 256 L C -0.995 175.804 176.870 -0.118 0.000 1.061 256 L CA -0.143 54.669 54.840 -0.046 0.000 0.807 256 L CB 0.977 43.035 42.059 -0.002 0.000 1.177 256 L HN 0.515 nan 8.230 nan 0.000 0.429 257 I N 5.350 125.799 120.570 -0.202 0.000 2.406 257 I HA 0.310 4.484 4.170 0.007 0.000 0.290 257 I C -1.060 174.900 176.117 -0.261 0.000 0.999 257 I CA -0.326 60.900 61.300 -0.123 0.000 1.124 257 I CB 1.312 39.295 38.000 -0.028 0.000 1.289 257 I HN 0.407 nan 8.210 nan 0.000 0.441 258 F N 4.476 124.500 119.950 0.124 0.000 2.313 258 F HA 0.274 4.805 4.527 0.006 0.000 0.369 258 F C 1.261 177.163 175.800 0.169 0.000 1.109 258 F CA -0.502 57.600 58.000 0.171 0.000 1.132 258 F CB 0.602 39.721 39.000 0.198 0.000 1.291 258 F HN 0.473 nan 8.300 nan 0.000 0.496 259 D N 0.685 121.226 120.400 0.235 0.000 2.224 259 D HA -0.087 4.557 4.640 0.007 0.000 0.205 259 D C 0.371 176.746 176.300 0.124 0.000 0.965 259 D CA 1.475 55.563 54.000 0.147 0.000 0.852 259 D CB 0.303 41.154 40.800 0.085 0.000 0.947 259 D HN 0.424 nan 8.370 nan 0.000 0.494 260 D N -1.855 118.652 120.400 0.178 0.000 2.599 260 D HA 0.307 4.951 4.640 0.007 0.000 0.252 260 D C -1.440 174.956 176.300 0.159 0.000 1.232 260 D CA -0.672 53.338 54.000 0.016 0.000 0.819 260 D CB 1.517 42.316 40.800 -0.002 0.000 1.401 260 D HN -0.045 nan 8.370 nan 0.000 0.429 261 Y N -1.385 118.950 120.300 0.058 0.000 2.702 261 Y HA 0.372 4.926 4.550 0.008 0.000 0.336 261 Y C -0.348 175.563 175.900 0.019 0.000 1.203 261 Y CA -0.936 57.182 58.100 0.031 0.000 1.072 261 Y CB 0.507 38.930 38.460 -0.061 0.000 1.327 261 Y HN 0.197 nan 8.280 nan 0.000 0.456 262 L N 0.221 121.579 121.223 0.226 0.000 2.249 262 L HA 0.235 4.579 4.340 0.007 0.000 0.207 262 L C -0.563 176.480 176.870 0.289 0.000 1.090 262 L CA 0.735 55.678 54.840 0.173 0.000 0.802 262 L CB 0.349 42.495 42.059 0.145 0.000 0.947 262 L HN 0.730 nan 8.230 nan 0.000 0.453 263 Y N -0.398 120.027 120.300 0.209 0.000 2.474 263 Y HA 0.592 5.145 4.550 0.006 0.000 0.326 263 Y C -1.567 174.320 175.900 -0.021 0.000 1.160 263 Y CA -1.093 57.077 58.100 0.117 0.000 1.056 263 Y CB 1.322 39.795 38.460 0.022 0.000 1.330 263 Y HN -0.184 nan 8.280 nan 0.000 0.447 264 A N 5.796 128.256 122.820 -0.599 0.000 2.398 264 A HA 0.605 4.929 4.320 0.007 0.000 0.301 264 A C -1.417 175.770 177.584 -0.662 0.000 1.041 264 A CA -1.023 50.629 52.037 -0.641 0.000 0.711 264 A CB 1.276 19.695 19.000 -0.968 0.000 1.240 264 A HN 0.688 nan 8.150 nan 0.000 0.420 265 K N 1.032 121.207 120.400 -0.374 0.000 2.319 265 K HA 0.098 4.422 4.320 0.007 0.000 0.265 265 K C 0.428 176.871 176.600 -0.262 0.000 1.000 265 K CA 0.558 56.704 56.287 -0.234 0.000 0.943 265 K CB 0.726 33.164 32.500 -0.103 0.000 0.950 265 K HN 0.834 nan 8.250 nan 0.000 0.485 266 D N 0.589 120.874 120.400 -0.191 0.000 2.218 266 D HA -0.204 4.441 4.640 0.007 0.000 0.204 266 D C 0.640 176.845 176.300 -0.158 0.000 0.976 266 D CA 1.281 55.183 54.000 -0.163 0.000 0.853 266 D CB -0.021 40.713 40.800 -0.109 0.000 0.939 266 D HN 0.574 nan 8.370 nan 0.000 0.481 267 D N -0.113 120.191 120.400 -0.161 0.000 2.388 267 D HA 0.002 4.646 4.640 0.007 0.000 0.221 267 D C 1.741 177.895 176.300 -0.243 0.000 1.133 267 D CA -0.442 53.456 54.000 -0.169 0.000 0.831 267 D CB -0.201 40.520 40.800 -0.133 0.000 0.962 267 D HN 0.253 nan 8.370 nan 0.000 0.502 268 L N 0.333 121.385 121.223 -0.285 0.000 2.051 268 L HA -0.157 4.187 4.340 0.007 0.000 0.214 268 L C 1.634 178.245 176.870 -0.432 0.000 1.076 268 L CA 1.800 56.416 54.840 -0.374 0.000 0.758 268 L CB -0.419 41.387 42.059 -0.421 0.000 0.890 268 L HN 0.142 nan 8.230 nan 0.000 0.433 269 L N -0.484 120.542 121.223 -0.329 0.000 2.599 269 L HA 0.056 4.400 4.340 0.007 0.000 0.230 269 L C 0.416 177.093 176.870 -0.323 0.000 1.141 269 L CA -0.046 54.621 54.840 -0.289 0.000 0.877 269 L CB -0.577 41.397 42.059 -0.141 0.000 1.009 269 L HN 0.113 nan 8.230 nan 0.000 0.447 270 K N -0.248 119.929 120.400 -0.371 0.000 2.164 270 K HA 0.325 4.649 4.320 0.007 0.000 0.258 270 K C -1.033 175.334 176.600 -0.389 0.000 0.951 270 K CA -0.398 55.740 56.287 -0.248 0.000 0.844 270 K CB 1.762 34.188 32.500 -0.124 0.000 1.099 270 K HN -0.143 nan 8.250 nan 0.000 0.435 271 W N 0.000 121.282 121.300 -0.030 0.000 2.388 271 W HA 0.000 4.663 4.660 0.005 0.000 0.303 271 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 271 W CB 0.000 29.447 29.460 -0.021 0.000 1.126 271 W HN 0.000 nan 8.180 nan 0.000 0.535