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 2f9n_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.017 0.000 1.063 16 I CA 0.000 61.302 61.300 0.004 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 17 V N 4.072 123.995 119.914 0.015 0.000 2.427 17 V HA 0.679 4.799 4.120 0.001 0.000 0.286 17 V C 1.140 177.240 176.094 0.011 0.000 1.034 17 V CA 0.464 62.774 62.300 0.017 0.000 0.893 17 V CB 1.295 33.128 31.823 0.016 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.521 112.330 108.800 0.015 0.000 2.179 18 G HA2 -0.133 3.828 3.960 0.001 0.000 0.257 18 G HA3 -0.133 3.828 3.960 0.001 0.000 0.257 18 G C 0.414 175.326 174.900 0.020 0.000 1.010 18 G CA 0.251 45.360 45.100 0.014 0.000 0.736 18 G HN 1.331 nan 8.290 nan 0.000 0.513 19 G N -1.284 107.531 108.800 0.024 0.000 2.887 19 G HA2 0.802 4.763 3.960 0.001 0.000 0.277 19 G HA3 0.802 4.763 3.960 0.001 0.000 0.277 19 G C -0.184 174.744 174.900 0.046 0.000 1.346 19 G CA 0.239 45.363 45.100 0.040 0.000 1.058 19 G HN 0.789 nan 8.290 nan 0.000 0.535 20 Q N -0.534 119.304 119.800 0.063 0.000 2.445 20 Q HA 0.425 4.765 4.340 0.001 0.000 0.281 20 Q C -0.728 175.296 176.000 0.040 0.000 1.101 20 Q CA -0.857 54.978 55.803 0.054 0.000 0.833 20 Q CB 1.721 30.501 28.738 0.069 0.000 1.416 20 Q HN 0.657 nan 8.270 nan 0.000 0.451 21 E N 0.431 120.647 120.200 0.026 0.000 2.384 21 E HA 0.383 4.733 4.350 0.001 0.000 0.266 21 E C -0.766 175.840 176.600 0.010 0.000 1.012 21 E CA -0.224 56.177 56.400 0.002 0.000 0.901 21 E CB 0.783 30.486 29.700 0.005 0.000 0.967 21 E HN 0.626 nan 8.360 nan 0.000 0.435 22 A N 5.412 128.232 122.820 -0.000 0.000 2.425 22 A HA 0.336 4.656 4.320 0.001 0.000 0.249 22 A C -2.260 175.287 177.584 -0.061 0.000 1.084 22 A CA -1.278 50.781 52.037 0.037 0.000 0.781 22 A CB 0.138 19.228 19.000 0.151 0.000 1.019 22 A HN 0.570 nan 8.150 nan 0.000 0.490 23 P HA 0.162 nan 4.420 nan 0.000 0.272 23 P C 0.518 177.702 177.300 -0.193 0.000 1.223 23 P CA -0.261 62.750 63.100 -0.148 0.000 0.784 23 P CB 0.504 32.089 31.700 -0.191 0.000 0.923 24 R N 0.955 121.370 120.500 -0.141 0.000 2.193 24 R HA -0.098 4.243 4.340 0.001 0.000 0.229 24 R C 1.758 177.936 176.300 -0.203 0.000 1.110 24 R CA 1.767 57.784 56.100 -0.138 0.000 0.988 24 R CB -0.568 29.688 30.300 -0.073 0.000 0.871 24 R HN 0.582 nan 8.270 nan 0.000 0.458 25 S N -0.044 115.510 115.700 -0.244 0.000 2.527 25 S HA 0.068 4.538 4.470 0.001 0.000 0.222 25 S C 0.633 174.942 174.600 -0.485 0.000 0.985 25 S CA 0.166 58.194 58.200 -0.288 0.000 0.921 25 S CB 0.235 63.300 63.200 -0.224 0.000 0.772 25 S HN -0.039 nan 8.310 nan 0.000 0.529 26 K N 0.966 120.953 120.400 -0.689 0.000 2.098 26 K HA 0.227 4.547 4.320 0.001 0.000 0.261 26 K C -0.548 175.279 176.600 -1.287 0.000 0.987 26 K CA -0.638 54.870 56.287 -1.299 0.000 0.916 26 K CB 0.294 31.682 32.500 -1.852 0.000 1.039 26 K HN 0.567 nan 8.250 nan 0.000 0.455 27 W N 0.800 121.469 121.300 -1.052 0.000 5.820 27 W HA -0.115 4.545 4.660 0.000 0.000 0.415 27 W C -1.518 174.181 176.519 -1.366 0.000 1.627 27 W CA -0.529 55.901 57.345 -1.525 0.000 0.991 27 W CB -1.779 27.154 29.460 -0.878 0.000 2.842 27 W HN 0.524 nan 8.180 nan 0.000 1.416 28 P HA -0.156 nan 4.420 nan 0.000 0.234 28 P C 1.030 178.062 177.300 -0.447 0.000 1.167 28 P CA 2.013 64.679 63.100 -0.724 0.000 0.763 28 P CB -0.210 31.011 31.700 -0.800 0.000 0.835 29 W N -0.956 120.255 121.300 -0.148 0.000 3.278 29 W HA 0.432 5.093 4.660 0.000 0.000 0.308 29 W C 0.565 177.084 176.519 -0.001 0.000 1.253 29 W CA -0.668 56.642 57.345 -0.058 0.000 1.759 29 W CB -1.376 28.066 29.460 -0.030 0.000 1.093 29 W HN -0.180 nan 8.180 nan 0.000 0.648 30 Q N 3.044 122.861 119.800 0.029 0.000 2.337 30 Q HA 0.337 4.677 4.340 0.001 0.000 0.270 30 Q C -0.185 175.928 176.000 0.189 0.000 1.002 30 Q CA 0.005 55.875 55.803 0.112 0.000 0.888 30 Q CB 1.138 29.816 28.738 -0.100 0.000 1.222 30 Q HN 0.278 nan 8.270 nan 0.000 0.400 31 V N 0.348 120.409 119.914 0.245 0.000 3.102 31 V HA 0.879 4.999 4.120 0.001 0.000 0.312 31 V C -0.907 175.369 176.094 0.304 0.000 1.135 31 V CA -0.611 61.828 62.300 0.232 0.000 1.022 31 V CB 2.105 33.996 31.823 0.114 0.000 1.056 31 V HN 0.728 nan 8.190 nan 0.000 0.436 32 S N 2.234 117.997 115.700 0.106 0.000 2.482 32 S HA 0.753 5.223 4.470 0.001 0.000 0.303 32 S C -0.832 173.671 174.600 -0.162 0.000 1.091 32 S CA -0.765 57.430 58.200 -0.007 0.000 1.057 32 S CB 0.978 63.958 63.200 -0.367 0.000 1.031 32 S HN 0.836 nan 8.310 nan 0.000 0.485 33 L N 5.145 126.142 121.223 -0.376 0.000 2.289 33 L HA 0.641 4.982 4.340 0.001 0.000 0.285 33 L C 0.158 176.688 176.870 -0.566 0.000 1.049 33 L CA -0.917 53.591 54.840 -0.554 0.000 0.804 33 L CB 0.981 42.430 42.059 -1.017 0.000 1.195 33 L HN 0.530 nan 8.230 nan 0.000 0.428 34 R N 2.539 123.012 120.500 -0.045 0.000 2.637 34 R HA 0.635 4.975 4.340 0.001 0.000 0.291 34 R C -0.942 175.741 176.300 0.639 0.000 0.963 34 R CA -0.788 55.491 56.100 0.299 0.000 0.901 34 R CB 2.646 33.110 30.300 0.273 0.000 1.160 34 R HN 0.367 nan 8.270 nan 0.000 0.457 35 V N 2.248 122.490 119.914 0.546 0.000 2.628 35 V HA 0.450 4.570 4.120 0.001 0.000 0.306 35 V C -0.109 175.990 176.094 0.010 0.000 1.045 35 V CA -1.096 61.353 62.300 0.249 0.000 0.905 35 V CB 2.028 33.758 31.823 -0.155 0.000 0.997 35 V HN 0.691 nan 8.190 nan 0.000 0.436 36 R N 5.017 125.360 120.500 -0.261 0.000 2.401 36 R HA 0.277 4.617 4.340 0.001 0.000 0.299 36 R C -0.268 175.744 176.300 -0.479 0.000 1.064 36 R CA -0.180 55.429 56.100 -0.819 0.000 1.000 36 R CB 0.197 29.952 30.300 -0.909 0.000 0.973 36 R HN 0.855 nan 8.270 nan 0.000 0.438 37 Y N 2.079 122.246 120.300 -0.222 0.000 3.037 37 Y HA -0.257 4.293 4.550 0.001 0.000 0.353 37 Y C -0.667 175.102 175.900 -0.219 0.000 1.263 37 Y CA -0.395 57.586 58.100 -0.199 0.000 1.427 37 Y CB -0.121 38.257 38.460 -0.136 0.000 1.282 37 Y HN 0.548 nan 8.280 nan 0.000 0.666 38 W N 3.239 124.579 121.300 0.067 0.000 2.290 38 W HA 0.319 4.980 4.660 0.001 0.000 0.408 38 W C 0.249 176.774 176.519 0.010 0.000 0.966 38 W CA -0.575 56.775 57.345 0.009 0.000 1.579 38 W CB 0.213 29.727 29.460 0.090 0.000 1.662 38 W HN 0.432 nan 8.180 nan 0.000 0.341 39 M N 3.274 122.774 119.600 -0.166 0.000 2.185 39 M HA 0.132 4.613 4.480 0.001 0.000 0.357 39 M C 0.305 176.725 176.300 0.200 0.000 1.260 39 M CA -0.565 54.627 55.300 -0.180 0.000 1.124 39 M CB 0.479 32.685 32.600 -0.656 0.000 1.600 39 M HN 0.368 nan 8.290 nan 0.000 0.467 40 H N 4.994 124.175 119.070 0.187 0.000 2.886 40 H HA 0.111 4.668 4.556 0.001 0.000 0.329 40 H C -0.330 175.071 175.328 0.122 0.000 1.044 40 H CA 0.811 56.863 56.048 0.006 0.000 1.456 40 H CB 0.331 29.980 29.762 -0.189 0.000 1.464 40 H HN 0.626 nan 8.280 nan 0.000 0.573 41 F N 0.894 120.523 119.950 -0.536 0.000 2.834 41 F HA 0.440 4.968 4.527 0.001 0.000 0.332 41 F C -0.381 175.182 175.800 -0.395 0.000 1.056 41 F CA -0.705 57.099 58.000 -0.327 0.000 1.178 41 F CB 0.003 38.913 39.000 -0.150 0.000 1.037 41 F HN 0.464 nan 8.300 nan 0.000 0.580 42 c N 0.329 118.246 118.600 -1.138 0.000 3.306 42 c HA 0.747 5.317 4.570 0.001 0.000 0.335 42 c C 0.577 174.403 174.090 -0.440 0.000 1.382 42 c CA -0.564 55.401 56.329 -0.606 0.000 1.254 42 c CB 1.174 43.392 42.510 -0.487 0.000 1.555 42 c HN 0.695 nan 8.230 nan 0.000 0.463 43 G N -0.278 108.484 108.800 -0.064 0.000 2.613 43 G HA2 0.841 4.802 3.960 0.001 0.000 0.303 43 G HA3 0.841 4.802 3.960 0.001 0.000 0.303 43 G C -0.273 174.627 174.900 -0.001 0.000 1.312 43 G CA 0.189 45.351 45.100 0.104 0.000 1.036 43 G HN 1.465 nan 8.290 nan 0.000 0.513 44 G N -1.620 107.221 108.800 0.069 0.000 2.548 44 G HA2 0.653 4.614 3.960 0.001 0.000 0.301 44 G HA3 0.653 4.614 3.960 0.001 0.000 0.301 44 G C -0.994 173.977 174.900 0.119 0.000 1.349 44 G CA 0.348 45.482 45.100 0.057 0.000 0.792 44 G HN 1.538 nan 8.290 nan 0.000 0.481 45 S N -1.162 114.614 115.700 0.126 0.000 2.541 45 S HA 0.636 5.107 4.470 0.001 0.000 0.280 45 S C -1.224 173.484 174.600 0.180 0.000 1.112 45 S CA -0.685 57.623 58.200 0.180 0.000 0.925 45 S CB 1.976 65.240 63.200 0.107 0.000 1.067 45 S HN 1.125 nan 8.310 nan 0.000 0.479 46 L N 3.451 124.813 121.223 0.231 0.000 2.325 46 L HA 0.482 4.822 4.340 0.001 0.000 0.284 46 L C 0.594 177.593 176.870 0.216 0.000 1.089 46 L CA -0.224 54.748 54.840 0.219 0.000 0.836 46 L CB 0.082 42.271 42.059 0.216 0.000 1.184 46 L HN 0.842 nan 8.230 nan 0.000 0.444 47 I N 1.407 122.112 120.570 0.225 0.000 4.018 47 I HA 0.340 4.510 4.170 0.001 0.000 0.337 47 I C 0.082 176.371 176.117 0.287 0.000 1.327 47 I CA -0.130 61.291 61.300 0.202 0.000 1.100 47 I CB -0.061 38.037 38.000 0.162 0.000 1.025 47 I HN 0.569 nan 8.210 nan 0.000 0.396 48 H N 0.956 120.155 119.070 0.216 0.000 3.068 48 H HA 0.264 4.821 4.556 0.001 0.000 0.342 48 H C -2.760 172.702 175.328 0.224 0.000 1.284 48 H CA -0.879 55.306 56.048 0.229 0.000 1.181 48 H CB 2.283 32.222 29.762 0.295 0.000 1.898 48 H HN -0.306 nan 8.280 nan 0.000 0.540 49 P HA -0.110 nan 4.420 nan 0.000 0.220 49 P C 0.689 178.052 177.300 0.106 0.000 1.144 49 P CA 1.449 64.516 63.100 -0.055 0.000 0.800 49 P CB 0.262 31.863 31.700 -0.165 0.000 0.772 50 Q N -3.214 116.806 119.800 0.367 0.000 2.139 50 Q HA 0.132 4.472 4.340 0.001 0.000 0.219 50 Q C -0.982 174.970 176.000 -0.080 0.000 0.805 50 Q CA -0.216 55.676 55.803 0.148 0.000 1.024 50 Q CB 0.452 29.239 28.738 0.082 0.000 1.163 50 Q HN 0.132 nan 8.270 nan 0.000 0.485 51 W N -0.237 121.188 121.300 0.209 0.000 2.998 51 W HA 0.531 5.192 4.660 0.001 0.000 0.335 51 W C -1.000 175.581 176.519 0.103 0.000 1.110 51 W CA -0.646 56.767 57.345 0.113 0.000 1.230 51 W CB 1.474 30.979 29.460 0.074 0.000 1.405 51 W HN -0.327 nan 8.180 nan 0.000 0.493 52 V N 4.461 124.553 119.914 0.297 0.000 2.513 52 V HA 0.454 4.575 4.120 0.001 0.000 0.299 52 V C -0.729 175.489 176.094 0.207 0.000 1.035 52 V CA -1.046 61.374 62.300 0.202 0.000 0.889 52 V CB 1.506 33.393 31.823 0.107 0.000 0.988 52 V HN 0.384 nan 8.190 nan 0.000 0.440 53 L N 4.650 125.972 121.223 0.166 0.000 2.309 53 L HA 0.845 5.186 4.340 0.001 0.000 0.282 53 L C -0.015 176.907 176.870 0.087 0.000 1.036 53 L CA 1.047 55.972 54.840 0.143 0.000 0.806 53 L CB 1.746 43.882 42.059 0.129 0.000 1.220 53 L HN 0.855 nan 8.230 nan 0.000 0.429 54 T N 2.886 117.475 114.554 0.059 0.000 2.618 54 T HA 0.823 5.173 4.350 0.001 0.000 0.293 54 T C -1.388 173.269 174.700 -0.071 0.000 1.093 54 T CA -0.044 62.049 62.100 -0.013 0.000 1.061 54 T CB 1.068 69.914 68.868 -0.037 0.000 1.498 54 T HN 0.875 nan 8.240 nan 0.000 0.494 55 A N 0.430 123.150 122.820 -0.166 0.000 2.306 55 A HA 0.756 5.077 4.320 0.001 0.000 0.314 55 A C 1.426 178.783 177.584 -0.379 0.000 1.164 55 A CA 0.218 52.089 52.037 -0.276 0.000 0.822 55 A CB 0.515 19.287 19.000 -0.380 0.000 1.130 55 A HN 1.183 nan 8.150 nan 0.000 0.496 56 A N 1.114 123.628 122.820 -0.510 0.000 1.940 56 A HA -0.183 4.138 4.320 0.001 0.000 0.219 56 A C 1.817 178.937 177.584 -0.773 0.000 1.176 56 A CA 1.897 53.494 52.037 -0.734 0.000 0.631 56 A CB -1.088 17.148 19.000 -1.273 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -1.744 116.901 119.070 -0.708 0.000 2.521 57 H HA -0.086 4.470 4.556 0.001 0.000 0.286 57 H C 1.870 177.165 175.328 -0.056 0.000 1.034 57 H CA 1.349 57.246 56.048 -0.252 0.000 1.278 57 H CB -0.687 29.073 29.762 -0.003 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 c N 1.507 119.866 118.600 -0.401 0.000 2.440 58 c HA 0.048 4.618 4.570 0.001 0.000 0.278 58 c C 1.667 175.824 174.090 0.112 0.000 1.295 58 c CA 0.487 56.775 56.329 -0.069 0.000 1.738 58 c CB -0.527 41.938 42.510 -0.074 0.000 1.987 58 c HN 0.537 nan 8.230 nan 0.000 0.492 59 V N -1.163 118.757 119.914 0.010 0.000 3.093 59 V HA 0.481 4.601 4.120 0.001 0.000 0.320 59 V C -0.239 175.859 176.094 0.007 0.000 1.093 59 V CA -0.944 61.368 62.300 0.020 0.000 1.016 59 V CB 0.559 32.407 31.823 0.042 0.000 1.096 59 V HN 0.201 nan 8.190 nan 0.000 0.452 60 D N 0.725 121.127 120.400 0.003 0.000 3.264 60 D HA -0.144 4.497 4.640 0.001 0.000 0.213 60 D C 0.776 177.093 176.300 0.027 0.000 1.112 60 D CA 0.435 54.443 54.000 0.013 0.000 0.777 60 D CB 0.464 41.269 40.800 0.008 0.000 1.156 60 D HN 0.546 nan 8.370 nan 0.000 0.556 61 L N 4.518 125.757 121.223 0.028 0.000 2.261 61 L HA -0.096 4.245 4.340 0.001 0.000 0.216 61 L C 2.509 179.415 176.870 0.061 0.000 1.114 61 L CA 1.869 56.730 54.840 0.035 0.000 0.777 61 L CB -0.965 41.103 42.059 0.015 0.000 0.910 61 L HN 0.662 nan 8.230 nan 0.000 0.440 62 A N -1.217 121.644 122.820 0.067 0.000 2.070 62 A HA -0.172 4.149 4.320 0.001 0.000 0.220 62 A C 2.207 179.915 177.584 0.206 0.000 1.159 62 A CA 1.776 53.878 52.037 0.108 0.000 0.656 62 A CB -0.869 18.179 19.000 0.079 0.000 0.800 62 A HN 0.516 nan 8.150 nan 0.000 0.453 63 T N -3.224 111.428 114.554 0.163 0.000 3.107 63 T HA 0.423 4.773 4.350 0.001 0.000 0.249 63 T C 0.156 175.076 174.700 0.367 0.000 1.096 63 T CA 0.072 62.291 62.100 0.198 0.000 1.012 63 T CB -0.305 68.587 68.868 0.040 0.000 0.977 63 T HN 0.198 nan 8.240 nan 0.000 0.527 64 L N 1.088 122.497 121.223 0.311 0.000 2.354 64 L HA 0.794 5.134 4.340 0.001 0.000 0.269 64 L C -1.055 175.835 176.870 0.034 0.000 1.005 64 L CA -0.809 54.189 54.840 0.264 0.000 0.819 64 L CB 1.866 44.027 42.059 0.170 0.000 1.311 64 L HN -0.071 nan 8.230 nan 0.000 0.423 65 R N 2.736 123.204 120.500 -0.054 0.000 2.740 65 R HA 0.716 5.056 4.340 0.001 0.000 0.273 65 R C -1.722 174.483 176.300 -0.157 0.000 0.998 65 R CA -0.778 55.152 56.100 -0.283 0.000 0.900 65 R CB 2.120 31.985 30.300 -0.724 0.000 1.223 65 R HN 0.469 nan 8.270 nan 0.000 0.466 66 V N 1.839 121.652 119.914 -0.167 0.000 2.628 66 V HA 0.364 4.485 4.120 0.001 0.000 0.306 66 V C -0.471 175.543 176.094 -0.133 0.000 1.045 66 V CA -0.743 61.484 62.300 -0.122 0.000 0.905 66 V CB 1.929 33.704 31.823 -0.080 0.000 0.997 66 V HN 0.594 nan 8.190 nan 0.000 0.436 67 Q N 3.653 123.384 119.800 -0.115 0.000 2.325 67 Q HA 0.601 4.942 4.340 0.001 0.000 0.270 67 Q C -1.066 174.906 176.000 -0.047 0.000 1.020 67 Q CA -0.281 55.456 55.803 -0.110 0.000 0.785 67 Q CB 1.526 30.162 28.738 -0.170 0.000 1.259 67 Q HN 0.678 nan 8.270 nan 0.000 0.452 68 L N 1.846 123.056 121.223 -0.023 0.000 2.470 68 L HA 0.400 4.740 4.340 0.001 0.000 0.243 68 L C 0.855 177.760 176.870 0.059 0.000 1.227 68 L CA -0.787 54.068 54.840 0.025 0.000 0.824 68 L CB 0.211 42.277 42.059 0.011 0.000 1.175 68 L HN 0.647 nan 8.230 nan 0.000 0.503 69 R N 1.493 122.036 120.500 0.072 0.000 2.504 69 R HA -0.027 4.314 4.340 0.001 0.000 0.291 69 R C -0.748 175.611 176.300 0.098 0.000 0.974 69 R CA 0.454 56.617 56.100 0.104 0.000 1.077 69 R CB 0.064 30.360 30.300 -0.006 0.000 0.926 69 R HN 0.701 nan 8.270 nan 0.000 0.407 70 E N 2.835 123.156 120.200 0.202 0.000 2.308 70 E HA 0.044 4.395 4.350 0.001 0.000 0.275 70 E C -0.431 176.316 176.600 0.244 0.000 0.890 70 E CA -0.914 55.579 56.400 0.153 0.000 0.754 70 E CB 1.570 31.314 29.700 0.074 0.000 1.207 70 E HN 0.385 nan 8.360 nan 0.000 0.426 71 Q N 1.253 121.134 119.800 0.135 0.000 2.084 71 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 71 Q C -0.428 175.519 176.000 -0.089 0.000 0.978 71 Q CA 1.934 57.739 55.803 0.002 0.000 0.844 71 Q CB -0.025 28.691 28.738 -0.038 0.000 0.898 71 Q HN 0.654 nan 8.270 nan 0.000 0.426 72 H N -0.993 118.256 119.070 0.298 0.000 2.547 72 H HA 0.354 4.911 4.556 0.001 0.000 0.342 72 H C -1.304 174.135 175.328 0.184 0.000 1.048 72 H CA -1.046 55.188 56.048 0.309 0.000 1.204 72 H CB 1.182 31.107 29.762 0.271 0.000 1.493 72 H HN 0.073 nan 8.280 nan 0.000 0.511 73 L N 3.883 125.152 121.223 0.077 0.000 2.525 73 L HA -0.093 4.248 4.340 0.001 0.000 0.278 73 L C -0.127 176.597 176.870 -0.243 0.000 1.218 73 L CA 0.928 55.433 54.840 -0.558 0.000 0.878 73 L CB -0.651 40.717 42.059 -1.152 0.000 1.127 73 L HN 0.846 nan 8.230 nan 0.000 0.492 74 Y N 1.137 121.415 120.300 -0.036 0.000 4.167 74 Y HA -0.363 4.187 4.550 0.001 0.000 0.343 74 Y C 0.141 176.142 175.900 0.169 0.000 1.160 74 Y CA 1.543 59.683 58.100 0.066 0.000 1.963 74 Y CB -2.462 36.038 38.460 0.065 0.000 0.922 74 Y HN 0.628 nan 8.280 nan 0.000 0.443 80 D N 2.431 122.810 120.400 -0.036 0.000 2.506 80 D HA -0.018 4.622 4.640 0.001 0.000 0.234 80 D C 0.172 176.441 176.300 -0.051 0.000 1.143 80 D CA 1.087 55.068 54.000 -0.032 0.000 0.871 80 D CB 0.529 41.344 40.800 0.025 0.000 1.190 80 D HN 0.096 nan 8.370 nan 0.000 0.459 81 Q N 1.564 121.322 119.800 -0.072 0.000 3.429 81 Q HA 0.268 4.608 4.340 0.001 0.000 0.237 81 Q C -0.632 175.303 176.000 -0.109 0.000 0.932 81 Q CA -0.359 55.398 55.803 -0.076 0.000 0.731 81 Q CB 0.859 29.559 28.738 -0.063 0.000 1.383 81 Q HN 0.299 nan 8.270 nan 0.000 0.446 82 L N 2.195 123.325 121.223 -0.154 0.000 2.456 82 L HA 0.295 4.636 4.340 0.001 0.000 0.272 82 L C -0.206 176.532 176.870 -0.220 0.000 1.189 82 L CA 0.086 54.782 54.840 -0.240 0.000 0.846 82 L CB 0.302 42.101 42.059 -0.434 0.000 1.111 82 L HN 0.348 nan 8.230 nan 0.000 0.475 83 L N 4.529 125.625 121.223 -0.210 0.000 2.333 83 L HA 0.497 4.837 4.340 0.001 0.000 0.280 83 L C -2.345 174.416 176.870 -0.183 0.000 1.004 83 L CA -1.994 52.747 54.840 -0.165 0.000 0.820 83 L CB 1.884 43.874 42.059 -0.115 0.000 1.247 83 L HN 0.318 nan 8.230 nan 0.000 0.416 84 P HA 0.185 nan 4.420 nan 0.000 0.274 84 P C -0.869 176.363 177.300 -0.113 0.000 1.237 84 P CA -0.357 62.660 63.100 -0.138 0.000 0.793 84 P CB 1.130 32.768 31.700 -0.103 0.000 0.977 85 V N 1.381 121.239 119.914 -0.093 0.000 2.483 85 V HA 0.194 4.314 4.120 0.001 0.000 0.295 85 V C 1.296 177.335 176.094 -0.091 0.000 1.035 85 V CA 0.349 62.592 62.300 -0.095 0.000 0.896 85 V CB 1.312 33.097 31.823 -0.063 0.000 0.986 85 V HN 0.599 nan 8.190 nan 0.000 0.447 86 S N 3.704 119.325 115.700 -0.131 0.000 2.441 86 S HA 0.236 4.706 4.470 0.001 0.000 0.224 86 S C 0.751 175.290 174.600 -0.102 0.000 1.043 86 S CA 0.421 58.551 58.200 -0.117 0.000 0.948 86 S CB 0.076 63.183 63.200 -0.155 0.000 0.810 86 S HN 0.733 nan 8.310 nan 0.000 0.504 87 R N -0.235 120.186 120.500 -0.133 0.000 2.643 87 R HA 0.531 4.871 4.340 0.001 0.000 0.269 87 R C -2.168 174.095 176.300 -0.062 0.000 1.037 87 R CA -0.530 55.520 56.100 -0.083 0.000 0.894 87 R CB 1.069 31.323 30.300 -0.078 0.000 1.238 87 R HN 0.232 nan 8.270 nan 0.000 0.459 88 I N 5.060 125.623 120.570 -0.012 0.000 2.418 88 I HA 0.407 4.577 4.170 0.001 0.000 0.287 88 I C -0.635 175.495 176.117 0.023 0.000 1.008 88 I CA -0.758 60.553 61.300 0.018 0.000 1.104 88 I CB 1.941 39.958 38.000 0.029 0.000 1.264 88 I HN 0.464 nan 8.210 nan 0.000 0.438 89 I N 7.075 127.664 120.570 0.031 0.000 2.410 89 I HA 0.369 4.539 4.170 0.001 0.000 0.286 89 I C -0.592 175.636 176.117 0.186 0.000 1.009 89 I CA -0.736 60.560 61.300 -0.005 0.000 1.111 89 I CB 1.862 39.639 38.000 -0.371 0.000 1.262 89 I HN 0.146 nan 8.210 nan 0.000 0.443 90 V N 5.010 125.037 119.914 0.188 0.000 2.483 90 V HA 0.246 4.366 4.120 0.001 0.000 0.295 90 V C 0.363 176.560 176.094 0.172 0.000 1.035 90 V CA -0.742 61.652 62.300 0.156 0.000 0.896 90 V CB 1.479 33.352 31.823 0.085 0.000 0.986 90 V HN 0.609 nan 8.190 nan 0.000 0.447 91 H N 8.151 127.087 119.070 -0.222 0.000 3.070 91 H HA 0.040 4.597 4.556 0.001 0.000 0.313 91 H C -1.458 173.831 175.328 -0.064 0.000 0.997 91 H CA -1.070 54.686 56.048 -0.488 0.000 1.438 91 H CB 1.679 30.849 29.762 -0.987 0.000 1.455 91 H HN 0.409 nan 8.280 nan 0.000 0.575 92 P HA -0.137 nan 4.420 nan 0.000 0.225 92 P C 0.918 178.367 177.300 0.248 0.000 1.148 92 P CA 0.852 64.034 63.100 0.137 0.000 0.779 92 P CB 0.487 32.232 31.700 0.074 0.000 0.780 93 Q N -1.148 118.925 119.800 0.455 0.000 2.435 93 Q HA 0.038 4.378 4.340 0.001 0.000 0.207 93 Q C 0.661 176.830 176.000 0.281 0.000 0.956 93 Q CA 0.017 56.019 55.803 0.331 0.000 0.917 93 Q CB -0.574 28.328 28.738 0.273 0.000 0.997 93 Q HN 0.325 nan 8.270 nan 0.000 0.497 94 F N 2.102 122.126 119.950 0.123 0.000 2.484 94 F HA 0.206 4.734 4.527 0.001 0.000 0.360 94 F C -0.311 175.583 175.800 0.157 0.000 1.101 94 F CA -0.801 57.220 58.000 0.035 0.000 1.251 94 F CB 0.205 39.184 39.000 -0.036 0.000 1.132 94 F HN -0.010 nan 8.300 nan 0.000 0.570 95 Y N 4.347 124.006 120.300 -1.068 0.000 2.655 95 Y HA 0.474 5.024 4.550 0.001 0.000 0.336 95 Y C -0.789 174.570 175.900 -0.903 0.000 1.154 95 Y CA -2.038 55.602 58.100 -0.766 0.000 1.055 95 Y CB 0.230 38.490 38.460 -0.332 0.000 1.295 95 Y HN 0.649 nan 8.280 nan 0.000 0.465 96 I N 4.024 124.416 120.570 -0.297 0.000 2.845 96 I HA 0.019 4.190 4.170 0.001 0.000 0.296 96 I C 0.178 176.141 176.117 -0.258 0.000 1.216 96 I CA 0.387 61.561 61.300 -0.210 0.000 1.438 96 I CB 0.007 37.986 38.000 -0.034 0.000 1.342 96 I HN 0.780 nan 8.210 nan 0.000 0.577 97 I N 5.509 125.934 120.570 -0.242 0.000 7.174 97 I HA -0.325 3.845 4.170 0.001 0.000 0.126 97 I C -0.529 175.362 176.117 -0.377 0.000 1.730 97 I CA 0.417 61.570 61.300 -0.245 0.000 2.263 97 I CB -1.703 36.211 38.000 -0.142 0.000 3.407 97 I HN 0.736 nan 8.210 nan 0.000 0.233 98 Q N 0.589 120.079 119.800 -0.516 0.000 2.736 98 Q HA 0.470 4.810 4.340 0.001 0.000 0.273 98 Q C 0.073 175.758 176.000 -0.524 0.000 0.948 98 Q CA -0.318 55.124 55.803 -0.601 0.000 0.854 98 Q CB 1.036 29.219 28.738 -0.925 0.000 1.569 98 Q HN 0.216 nan 8.270 nan 0.000 0.405 99 T N -2.182 112.090 114.554 -0.470 0.000 3.054 99 T HA 0.461 4.812 4.350 0.001 0.000 0.255 99 T C 0.829 175.470 174.700 -0.099 0.000 1.035 99 T CA 0.168 62.071 62.100 -0.328 0.000 0.941 99 T CB 0.128 68.529 68.868 -0.778 0.000 1.026 99 T HN 0.816 nan 8.240 nan 0.000 0.533 100 G N 0.517 109.233 108.800 -0.140 0.000 2.572 100 G HA2 0.456 4.416 3.960 0.001 0.000 0.261 100 G HA3 0.456 4.416 3.960 0.001 0.000 0.261 100 G C 0.747 175.655 174.900 0.013 0.000 1.197 100 G CA -0.332 44.737 45.100 -0.050 0.000 0.870 100 G HN 1.210 nan 8.290 nan 0.000 0.548 101 A N 0.050 122.854 122.820 -0.026 0.000 2.704 101 A HA -0.184 4.137 4.320 0.001 0.000 0.299 101 A C 0.662 178.100 177.584 -0.245 0.000 1.507 101 A CA 1.061 52.924 52.037 -0.289 0.000 0.776 101 A CB -1.594 17.226 19.000 -0.300 0.000 1.027 101 A HN 0.772 nan 8.150 nan 0.000 0.475 102 D N 0.055 120.360 120.400 -0.158 0.000 2.558 102 D HA 0.558 5.199 4.640 0.001 0.000 0.221 102 D C -0.244 175.866 176.300 -0.317 0.000 1.143 102 D CA 0.378 54.261 54.000 -0.195 0.000 1.010 102 D CB -0.310 40.515 40.800 0.041 0.000 1.068 102 D HN 0.629 nan 8.370 nan 0.000 0.511 103 I N 0.984 121.279 120.570 -0.459 0.000 2.775 103 I HA 0.660 4.830 4.170 0.001 0.000 0.295 103 I C -1.792 174.156 176.117 -0.281 0.000 1.287 103 I CA -0.543 60.535 61.300 -0.370 0.000 1.029 103 I CB 1.710 39.397 38.000 -0.523 0.000 1.282 103 I HN 0.265 nan 8.210 nan 0.000 0.426 104 A N 6.836 129.639 122.820 -0.028 0.000 2.609 104 A HA 0.863 5.184 4.320 0.001 0.000 0.291 104 A C -2.182 175.557 177.584 0.259 0.000 1.096 104 A CA -0.546 51.582 52.037 0.153 0.000 0.684 104 A CB 1.816 20.816 19.000 -0.000 0.000 1.282 104 A HN 0.599 nan 8.150 nan 0.000 0.412 105 L N 0.565 121.955 121.223 0.280 0.000 2.381 105 L HA 0.648 4.989 4.340 0.001 0.000 0.268 105 L C -1.134 175.870 176.870 0.223 0.000 0.997 105 L CA -0.516 54.476 54.840 0.254 0.000 0.818 105 L CB 1.981 44.147 42.059 0.179 0.000 1.310 105 L HN 0.608 nan 8.230 nan 0.000 0.416 106 L N 2.329 123.682 121.223 0.217 0.000 2.349 106 L HA 0.485 4.826 4.340 0.001 0.000 0.278 106 L C -0.370 176.430 176.870 -0.117 0.000 0.996 106 L CA -0.406 54.466 54.840 0.052 0.000 0.825 106 L CB 2.001 44.073 42.059 0.022 0.000 1.243 106 L HN 0.595 nan 8.230 nan 0.000 0.412 107 E N 4.085 124.013 120.200 -0.453 0.000 2.146 107 E HA 0.432 4.783 4.350 0.001 0.000 0.282 107 E C -0.858 175.430 176.600 -0.519 0.000 0.989 107 E CA -0.650 55.137 56.400 -1.021 0.000 0.799 107 E CB 1.124 29.971 29.700 -1.421 0.000 1.088 107 E HN 0.489 nan 8.360 nan 0.000 0.397 108 L N 3.829 124.799 121.223 -0.422 0.000 2.464 108 L HA 0.108 4.448 4.340 0.001 0.000 0.264 108 L C 1.529 178.272 176.870 -0.212 0.000 1.199 108 L CA -0.065 54.635 54.840 -0.234 0.000 0.818 108 L CB 0.491 42.459 42.059 -0.152 0.000 1.102 108 L HN 0.732 nan 8.230 nan 0.000 0.473 109 E N 0.209 120.323 120.200 -0.144 0.000 2.204 109 E HA -0.155 4.195 4.350 0.001 0.000 0.195 109 E C 0.076 176.620 176.600 -0.092 0.000 0.990 109 E CA 1.059 57.392 56.400 -0.111 0.000 0.821 109 E CB 0.316 29.966 29.700 -0.083 0.000 0.750 109 E HN 0.473 nan 8.360 nan 0.000 0.477 110 E N -0.460 119.689 120.200 -0.086 0.000 2.367 110 E HA 0.262 4.612 4.350 0.001 0.000 0.273 110 E C -2.773 173.801 176.600 -0.043 0.000 0.903 110 E CA -2.583 53.784 56.400 -0.055 0.000 0.764 110 E CB 1.968 31.642 29.700 -0.043 0.000 1.252 110 E HN -0.267 nan 8.360 nan 0.000 0.446 111 P HA 0.093 nan 4.420 nan 0.000 0.275 111 P C -0.873 176.426 177.300 -0.001 0.000 1.227 111 P CA -0.461 62.644 63.100 0.008 0.000 0.781 111 P CB 0.690 32.405 31.700 0.025 0.000 0.906 112 V N 0.467 120.385 119.914 0.006 0.000 2.863 112 V HA 0.447 4.567 4.120 0.001 0.000 0.307 112 V C 0.204 176.303 176.094 0.009 0.000 1.061 112 V CA -0.824 61.479 62.300 0.005 0.000 1.024 112 V CB 0.814 32.646 31.823 0.015 0.000 1.049 112 V HN 0.300 nan 8.190 nan 0.000 0.471 113 N N 2.713 121.418 118.700 0.008 0.000 2.513 113 N HA 0.347 5.088 4.740 0.001 0.000 0.268 113 N C -0.511 175.015 175.510 0.027 0.000 1.180 113 N CA -0.203 52.854 53.050 0.011 0.000 0.948 113 N CB 0.803 39.294 38.487 0.006 0.000 1.083 113 N HN 0.598 nan 8.380 nan 0.000 0.455 114 I N 1.352 121.940 120.570 0.030 0.000 2.336 114 I HA 0.238 4.408 4.170 0.001 0.000 0.292 114 I C 0.841 176.990 176.117 0.053 0.000 0.991 114 I CA -0.226 61.109 61.300 0.058 0.000 1.227 114 I CB 0.485 38.514 38.000 0.049 0.000 1.366 114 I HN 0.518 nan 8.210 nan 0.000 0.466 115 S N 3.223 118.974 115.700 0.084 0.000 2.840 115 S HA 0.400 4.871 4.470 0.001 0.000 0.307 115 S C 0.825 175.499 174.600 0.124 0.000 1.180 115 S CA 0.047 58.286 58.200 0.064 0.000 0.846 115 S CB 1.418 64.641 63.200 0.038 0.000 1.233 115 S HN 0.547 nan 8.310 nan 0.000 0.548 116 S N 0.588 116.337 115.700 0.083 0.000 2.406 116 S HA -0.121 4.350 4.470 0.001 0.000 0.228 116 S C 1.809 176.479 174.600 0.117 0.000 1.020 116 S CA 0.815 59.087 58.200 0.119 0.000 0.965 116 S CB -0.734 62.487 63.200 0.035 0.000 0.798 116 S HN 0.883 nan 8.310 nan 0.000 0.488 117 R N 0.742 121.263 120.500 0.034 0.000 2.210 117 R HA 0.261 4.602 4.340 0.001 0.000 0.203 117 R C -0.451 175.802 176.300 -0.077 0.000 1.010 117 R CA 0.460 56.533 56.100 -0.046 0.000 1.008 117 R CB 0.052 30.326 30.300 -0.043 0.000 0.923 117 R HN 0.319 nan 8.270 nan 0.000 0.469 118 V N 3.042 122.954 119.914 -0.003 0.000 2.462 118 V HA 0.323 4.443 4.120 0.001 0.000 0.288 118 V C -1.397 174.763 176.094 0.111 0.000 1.020 118 V CA -0.885 61.410 62.300 -0.009 0.000 0.857 118 V CB 1.013 32.843 31.823 0.012 0.000 1.013 118 V HN 0.660 nan 8.190 nan 0.000 0.431 119 H N 1.111 120.225 119.070 0.073 0.000 2.948 119 H HA 0.730 5.287 4.556 0.001 0.000 0.315 119 H C -0.155 175.322 175.328 0.248 0.000 1.360 119 H CA -0.320 55.804 56.048 0.126 0.000 1.125 119 H CB 1.187 31.013 29.762 0.106 0.000 1.844 119 H HN 0.484 nan 8.280 nan 0.000 0.529 120 T N -0.719 114.106 114.554 0.452 0.000 2.868 120 T HA 0.421 4.772 4.350 0.001 0.000 0.292 120 T C -0.031 174.932 174.700 0.438 0.000 1.028 120 T CA -0.364 61.960 62.100 0.374 0.000 1.059 120 T CB 1.164 70.176 68.868 0.240 0.000 0.991 120 T HN 0.633 nan 8.240 nan 0.000 0.531 121 V N 3.639 123.634 119.914 0.135 0.000 2.612 121 V HA 0.500 4.620 4.120 0.001 0.000 0.301 121 V C 0.102 176.135 176.094 -0.101 0.000 1.046 121 V CA -1.274 60.842 62.300 -0.307 0.000 0.946 121 V CB 1.463 32.583 31.823 -1.171 0.000 1.003 121 V HN 1.042 nan 8.190 nan 0.000 0.459 122 M N 5.579 125.145 119.600 -0.058 0.000 2.233 122 M HA 0.383 4.863 4.480 0.001 0.000 0.350 122 M C -0.565 175.750 176.300 0.026 0.000 1.176 122 M CA -0.106 55.215 55.300 0.036 0.000 1.150 122 M CB 0.991 33.640 32.600 0.081 0.000 1.530 122 M HN 0.541 nan 8.290 nan 0.000 0.459 123 L N 5.402 126.669 121.223 0.074 0.000 2.421 123 L HA 0.466 4.807 4.340 0.001 0.000 0.263 123 L C -1.976 174.975 176.870 0.134 0.000 1.122 123 L CA -1.889 53.008 54.840 0.095 0.000 0.804 123 L CB 0.618 42.746 42.059 0.114 0.000 1.150 123 L HN 0.448 nan 8.230 nan 0.000 0.457 124 P HA 0.257 nan 4.420 nan 0.000 0.279 124 P C -2.697 174.678 177.300 0.125 0.000 1.252 124 P CA -1.709 61.513 63.100 0.204 0.000 0.811 124 P CB 0.386 32.325 31.700 0.399 0.000 1.035 125 P HA 0.079 nan 4.420 nan 0.000 0.274 125 P C 0.632 177.951 177.300 0.032 0.000 1.237 125 P CA -0.179 62.948 63.100 0.045 0.000 0.793 125 P CB 0.510 32.215 31.700 0.008 0.000 0.977 126 A N 2.248 125.089 122.820 0.036 0.000 2.076 126 A HA -0.167 4.153 4.320 0.001 0.000 0.220 126 A C 2.064 179.646 177.584 -0.003 0.000 1.160 126 A CA 2.093 54.145 52.037 0.024 0.000 0.653 126 A CB -1.481 17.530 19.000 0.018 0.000 0.801 126 A HN 0.668 nan 8.150 nan 0.000 0.455 127 S N -0.737 114.948 115.700 -0.025 0.000 2.527 127 S HA 0.050 4.520 4.470 0.001 0.000 0.222 127 S C 0.607 175.146 174.600 -0.100 0.000 0.985 127 S CA 0.487 58.658 58.200 -0.048 0.000 0.921 127 S CB -0.134 63.038 63.200 -0.045 0.000 0.772 127 S HN 0.451 nan 8.310 nan 0.000 0.529 128 E N 3.054 123.159 120.200 -0.158 0.000 2.166 128 E HA 0.225 4.576 4.350 0.001 0.000 0.279 128 E C 0.969 177.348 176.600 -0.368 0.000 1.095 128 E CA 0.158 56.334 56.400 -0.374 0.000 0.888 128 E CB 0.933 30.276 29.700 -0.595 0.000 1.041 128 E HN 0.372 nan 8.360 nan 0.000 0.414 129 T N 1.896 116.279 114.554 -0.286 0.000 3.060 129 T HA 0.079 4.429 4.350 0.001 0.000 0.249 129 T C 0.251 174.959 174.700 0.014 0.000 1.079 129 T CA -0.270 61.779 62.100 -0.084 0.000 1.013 129 T CB -0.502 68.352 68.868 -0.024 0.000 0.975 129 T HN 0.447 nan 8.240 nan 0.000 0.518 130 F N 1.837 121.796 119.950 0.014 0.000 2.773 130 F HA -0.101 4.427 4.527 0.000 0.000 0.251 130 F C -1.968 173.832 175.800 -0.000 0.000 1.020 130 F CA -0.500 57.504 58.000 0.005 0.000 0.924 130 F CB -1.937 37.062 39.000 -0.002 0.000 0.919 130 F HN 0.259 nan 8.300 nan 0.000 0.846 131 P HA 0.206 nan 4.420 nan 0.000 0.274 131 P C -2.407 174.928 177.300 0.060 0.000 1.246 131 P CA -1.391 61.747 63.100 0.063 0.000 0.795 131 P CB 0.496 32.210 31.700 0.023 0.000 1.006 132 P HA 0.048 nan 4.420 nan 0.000 0.265 132 P C 1.027 178.338 177.300 0.019 0.000 1.187 132 P CA 1.611 64.726 63.100 0.026 0.000 0.766 132 P CB -0.265 31.448 31.700 0.021 0.000 0.820 133 G N 1.628 110.433 108.800 0.008 0.000 2.259 133 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 133 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 133 G C 0.238 175.145 174.900 0.012 0.000 1.001 133 G CA -0.490 44.612 45.100 0.004 0.000 0.627 133 G HN 0.428 nan 8.290 nan 0.000 0.501 134 M N 2.722 122.343 119.600 0.035 0.000 2.239 134 M HA 0.244 4.725 4.480 0.001 0.000 0.348 134 M C -2.015 174.305 176.300 0.034 0.000 1.239 134 M CA -0.874 54.467 55.300 0.068 0.000 1.114 134 M CB 0.294 32.985 32.600 0.152 0.000 1.641 134 M HN 0.102 nan 8.290 nan 0.000 0.453 135 P HA 0.280 nan 4.420 nan 0.000 0.280 135 P C -1.210 176.138 177.300 0.081 0.000 1.300 135 P CA -0.302 62.792 63.100 -0.011 0.000 0.785 135 P CB 0.274 32.062 31.700 0.146 0.000 0.874 136 c N 4.069 122.554 118.600 -0.193 0.000 2.802 136 c HA 0.627 5.197 4.570 0.001 0.000 0.307 136 c C -0.410 173.535 174.090 -0.242 0.000 1.222 136 c CA -0.572 55.771 56.329 0.023 0.000 1.580 136 c CB 1.973 44.433 42.510 -0.082 0.000 2.119 136 c HN 0.591 nan 8.230 nan 0.000 0.479 137 W N 0.790 122.095 121.300 0.008 0.000 2.819 137 W HA 0.668 5.329 4.660 0.001 0.000 0.337 137 W C -0.851 175.469 176.519 -0.331 0.000 1.077 137 W CA -0.541 56.708 57.345 -0.161 0.000 1.226 137 W CB 1.890 31.201 29.460 -0.247 0.000 1.419 137 W HN 0.483 nan 8.180 nan 0.000 0.502 138 V N 2.894 122.729 119.914 -0.131 0.000 2.628 138 V HA 0.758 4.878 4.120 0.001 0.000 0.306 138 V C -0.340 175.590 176.094 -0.274 0.000 1.045 138 V CA -0.185 62.015 62.300 -0.167 0.000 0.905 138 V CB 2.025 33.838 31.823 -0.015 0.000 0.997 138 V HN 0.592 nan 8.190 nan 0.000 0.436 139 T N 2.436 116.780 114.554 -0.351 0.000 2.906 139 T HA 0.991 5.341 4.350 0.001 0.000 0.295 139 T C -0.176 174.310 174.700 -0.357 0.000 1.061 139 T CA -0.179 61.637 62.100 -0.474 0.000 1.000 139 T CB 1.666 70.024 68.868 -0.849 0.000 1.103 139 T HN 1.843 nan 8.240 nan 0.000 0.486 140 G N -0.210 108.323 108.800 -0.445 0.000 2.320 140 G HA2 0.351 4.312 3.960 0.001 0.000 0.297 140 G HA3 0.351 4.312 3.960 0.001 0.000 0.297 140 G C -1.297 173.354 174.900 -0.415 0.000 1.344 140 G CA -0.833 44.023 45.100 -0.407 0.000 0.851 140 G HN 0.678 nan 8.290 nan 0.000 0.567 141 W N 1.176 122.404 121.300 -0.120 0.000 3.067 141 W HA 0.411 5.072 4.660 0.001 0.000 0.417 141 W C 1.032 177.500 176.519 -0.086 0.000 1.029 141 W CA -0.094 57.145 57.345 -0.177 0.000 1.992 141 W CB 0.832 30.011 29.460 -0.469 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 0.771 109.677 108.800 0.177 0.000 2.588 142 G HA2 0.075 4.036 3.960 0.001 0.000 0.278 142 G HA3 0.075 4.036 3.960 0.001 0.000 0.278 142 G C -0.265 174.724 174.900 0.150 0.000 1.307 142 G CA -0.395 44.816 45.100 0.185 0.000 1.016 142 G HN -0.178 nan 8.290 nan 0.000 0.503 143 D N -0.554 119.930 120.400 0.140 0.000 2.506 143 D HA 0.070 4.710 4.640 0.001 0.000 0.234 143 D C 1.591 177.944 176.300 0.088 0.000 1.143 143 D CA 0.090 54.161 54.000 0.118 0.000 0.871 143 D CB 1.569 42.431 40.800 0.103 0.000 1.190 143 D HN 0.213 nan 8.370 nan 0.000 0.459 144 V N -1.404 118.559 119.914 0.083 0.000 3.649 144 V HA 0.180 4.301 4.120 0.001 0.000 0.275 144 V C 0.372 176.495 176.094 0.048 0.000 1.281 144 V CA 0.324 62.660 62.300 0.061 0.000 1.143 144 V CB -0.123 31.736 31.823 0.061 0.000 0.892 144 V HN 0.418 nan 8.190 nan 0.000 0.441 145 D N -0.949 119.483 120.400 0.052 0.000 2.764 145 D HA 0.192 4.832 4.640 0.001 0.000 0.293 145 D C -1.183 175.145 176.300 0.046 0.000 1.287 145 D CA -0.659 53.366 54.000 0.041 0.000 0.768 145 D CB 0.872 41.693 40.800 0.036 0.000 1.288 145 D HN 0.044 nan 8.370 nan 0.000 0.426 146 N N 2.613 121.336 118.700 0.038 0.000 2.359 146 N HA 0.077 4.817 4.740 0.001 0.000 0.261 146 N C -0.297 175.241 175.510 0.046 0.000 1.267 146 N CA 0.831 53.906 53.050 0.041 0.000 0.864 146 N CB 0.084 38.590 38.487 0.032 0.000 1.063 146 N HN 0.398 nan 8.380 nan 0.000 0.474 150 P HA 0.122 nan 4.420 nan 0.000 0.274 150 P C 0.072 177.476 177.300 0.174 0.000 1.237 150 P CA -0.682 62.514 63.100 0.160 0.000 0.793 150 P CB 0.975 32.785 31.700 0.185 0.000 0.977 151 L N 3.744 125.104 121.223 0.228 0.000 2.440 151 L HA 0.181 4.521 4.340 0.001 0.000 0.184 151 L C -1.009 176.023 176.870 0.270 0.000 1.111 151 L CA -0.636 54.351 54.840 0.244 0.000 0.910 151 L CB -1.661 40.589 42.059 0.319 0.000 1.455 151 L HN 0.352 nan 8.230 nan 0.000 0.523 152 P HA -0.228 nan 4.420 nan 0.000 0.286 152 P C -0.508 176.828 177.300 0.061 0.000 1.402 152 P CA 0.488 63.420 63.100 -0.280 0.000 0.755 152 P CB -1.097 30.451 31.700 -0.254 0.000 1.377 153 F N -3.064 117.028 119.950 0.236 0.000 2.905 153 F HA -0.139 4.388 4.527 0.001 0.000 0.291 153 F C -1.562 174.440 175.800 0.337 0.000 1.002 153 F CA -0.740 57.415 58.000 0.259 0.000 0.978 153 F CB -2.778 36.335 39.000 0.187 0.000 1.036 153 F HN 0.218 nan 8.300 nan 0.000 0.820 154 P HA 0.228 nan 4.420 nan 0.000 0.271 154 P C 0.068 177.408 177.300 0.067 0.000 1.218 154 P CA -0.392 62.765 63.100 0.094 0.000 0.780 154 P CB 1.621 33.342 31.700 0.035 0.000 0.901 155 L N 3.546 124.699 121.223 -0.117 0.000 2.455 155 L HA 0.149 4.489 4.340 0.001 0.000 0.272 155 L C 0.287 176.955 176.870 -0.337 0.000 1.174 155 L CA 0.794 55.268 54.840 -0.609 0.000 0.869 155 L CB -0.295 41.386 42.059 -0.629 0.000 1.130 155 L HN 0.299 nan 8.230 nan 0.000 0.474 156 K N 4.431 124.619 120.400 -0.354 0.000 2.238 156 K HA 0.548 4.869 4.320 0.001 0.000 0.239 156 K C -1.126 175.354 176.600 -0.201 0.000 0.987 156 K CA -0.821 55.361 56.287 -0.175 0.000 0.857 156 K CB 1.878 34.319 32.500 -0.098 0.000 1.154 156 K HN 0.762 nan 8.250 nan 0.000 0.439 157 Q N -0.662 119.095 119.800 -0.073 0.000 2.416 157 Q HA 0.723 5.064 4.340 0.001 0.000 0.281 157 Q C -1.634 174.410 176.000 0.073 0.000 1.067 157 Q CA -1.057 54.712 55.803 -0.055 0.000 0.809 157 Q CB 2.387 31.194 28.738 0.115 0.000 1.418 157 Q HN 0.309 nan 8.270 nan 0.000 0.411 158 V N 0.691 120.657 119.914 0.087 0.000 2.969 158 V HA 0.452 4.572 4.120 0.001 0.000 0.304 158 V C -1.644 174.401 176.094 -0.081 0.000 1.192 158 V CA -0.692 61.643 62.300 0.058 0.000 0.962 158 V CB 2.319 34.138 31.823 -0.006 0.000 1.045 158 V HN 0.847 nan 8.190 nan 0.000 0.428 159 K N 4.465 124.708 120.400 -0.261 0.000 2.276 159 K HA 0.698 5.019 4.320 0.001 0.000 0.283 159 K C -0.820 175.545 176.600 -0.392 0.000 1.044 159 K CA -0.367 55.483 56.287 -0.729 0.000 0.944 159 K CB 1.324 33.367 32.500 -0.762 0.000 1.012 159 K HN 0.779 nan 8.250 nan 0.000 0.472 160 V N 2.267 121.953 119.914 -0.380 0.000 2.656 160 V HA 0.604 4.725 4.120 0.001 0.000 0.307 160 V C -2.562 173.407 176.094 -0.209 0.000 1.051 160 V CA -2.496 59.670 62.300 -0.223 0.000 0.893 160 V CB 1.285 33.014 31.823 -0.158 0.000 0.999 160 V HN 0.751 nan 8.190 nan 0.000 0.426 161 P HA 0.405 nan 4.420 nan 0.000 0.285 161 P C -0.481 176.771 177.300 -0.081 0.000 1.259 161 P CA -0.284 62.752 63.100 -0.107 0.000 0.794 161 P CB 1.291 32.947 31.700 -0.075 0.000 0.940 162 I N 3.887 124.417 120.570 -0.066 0.000 2.529 162 I HA 0.219 4.389 4.170 0.001 0.000 0.284 162 I C 0.874 176.985 176.117 -0.011 0.000 1.082 162 I CA -0.047 61.228 61.300 -0.041 0.000 1.406 162 I CB 0.385 38.381 38.000 -0.007 0.000 1.405 162 I HN 0.417 nan 8.210 nan 0.000 0.548 163 M N 5.668 125.269 119.600 0.001 0.000 2.243 163 M HA 0.243 4.723 4.480 0.001 0.000 0.324 163 M C 0.149 176.469 176.300 0.034 0.000 1.031 163 M CA -0.604 54.707 55.300 0.019 0.000 0.949 163 M CB 1.436 34.050 32.600 0.023 0.000 1.615 163 M HN 0.497 nan 8.290 nan 0.000 0.430 164 E N 2.880 123.110 120.200 0.050 0.000 2.442 164 E HA -0.078 4.273 4.350 0.001 0.000 0.262 164 E C 0.092 176.738 176.600 0.077 0.000 1.004 164 E CA 0.445 56.891 56.400 0.077 0.000 0.928 164 E CB 0.688 30.444 29.700 0.093 0.000 0.937 164 E HN 0.826 nan 8.360 nan 0.000 0.446 165 N N 2.592 121.329 118.700 0.062 0.000 2.091 165 N HA -0.211 4.529 4.740 0.001 0.000 0.193 165 N C 1.313 176.752 175.510 -0.119 0.000 1.021 165 N CA 1.795 54.815 53.050 -0.051 0.000 0.862 165 N CB -0.351 38.056 38.487 -0.134 0.000 1.018 165 N HN 0.515 nan 8.380 nan 0.000 0.429 166 H N -0.381 118.703 119.070 0.024 0.000 2.389 166 H HA 0.083 4.639 4.556 0.001 0.000 0.299 166 H C 1.733 177.082 175.328 0.035 0.000 1.081 166 H CA 0.775 56.839 56.048 0.027 0.000 1.345 166 H CB -0.024 29.752 29.762 0.023 0.000 1.393 166 H HN 0.151 nan 8.280 nan 0.000 0.520 167 I N -0.140 120.515 120.570 0.143 0.000 2.226 167 I HA -0.291 3.880 4.170 0.001 0.000 0.245 167 I C 2.696 178.862 176.117 0.081 0.000 1.100 167 I CA 0.845 62.201 61.300 0.094 0.000 1.374 167 I CB -1.161 36.884 38.000 0.074 0.000 1.057 167 I HN 0.425 nan 8.210 nan 0.000 0.413 168 c N 1.269 119.912 118.600 0.071 0.000 2.432 168 c HA -0.238 4.332 4.570 0.001 0.000 0.277 168 c C 2.700 176.873 174.090 0.137 0.000 1.249 168 c CA 1.709 58.094 56.329 0.094 0.000 1.725 168 c CB -1.013 41.522 42.510 0.041 0.000 2.028 168 c HN 0.564 nan 8.230 nan 0.000 0.477 169 D N 0.280 120.715 120.400 0.059 0.000 2.104 169 D HA -0.092 4.549 4.640 0.001 0.000 0.194 169 D C 2.237 178.608 176.300 0.118 0.000 0.994 169 D CA 2.017 56.054 54.000 0.062 0.000 0.830 169 D CB -0.232 40.559 40.800 -0.015 0.000 0.959 169 D HN 0.558 nan 8.370 nan 0.000 0.452 170 A N 0.450 123.327 122.820 0.096 0.000 1.902 170 A HA -0.183 4.137 4.320 0.001 0.000 0.217 170 A C 2.137 179.774 177.584 0.087 0.000 1.181 170 A CA 1.371 53.460 52.037 0.086 0.000 0.623 170 A CB -0.434 18.609 19.000 0.073 0.000 0.818 170 A HN 0.081 nan 8.150 nan 0.000 0.443 171 K N -1.072 119.385 120.400 0.095 0.000 2.032 171 K HA -0.162 4.158 4.320 0.001 0.000 0.209 171 K C 1.799 178.418 176.600 0.032 0.000 1.048 171 K CA 1.607 57.924 56.287 0.050 0.000 0.927 171 K CB -0.632 31.894 32.500 0.043 0.000 0.712 171 K HN 0.635 nan 8.250 nan 0.000 0.441 172 Y N 1.172 121.482 120.300 0.017 0.000 2.159 172 Y HA -0.142 4.409 4.550 0.001 0.000 0.263 172 Y C 0.916 176.840 175.900 0.040 0.000 1.082 172 Y CA 0.708 58.830 58.100 0.037 0.000 1.072 172 Y CB -0.417 38.083 38.460 0.066 0.000 1.003 172 Y HN -0.280 nan 8.280 nan 0.000 0.474 173 V N 1.408 121.336 119.914 0.023 0.000 3.825 173 V HA -0.313 3.807 4.120 0.001 0.000 0.521 173 V C 0.105 176.210 176.094 0.018 0.000 0.682 173 V CA 0.591 62.901 62.300 0.017 0.000 2.054 173 V CB -0.662 31.170 31.823 0.014 0.000 2.452 173 V HN 0.416 nan 8.190 nan 0.000 0.514 174 R N 4.842 125.347 120.500 0.009 0.000 2.248 174 R HA 0.433 4.773 4.340 0.001 0.000 0.328 174 R C 0.923 177.220 176.300 -0.006 0.000 1.067 174 R CA -0.399 55.701 56.100 -0.000 0.000 0.924 174 R CB 0.454 30.746 30.300 -0.012 0.000 1.013 174 R HN 0.743 nan 8.270 nan 0.000 0.454 175 I N 4.036 124.610 120.570 0.008 0.000 2.385 175 I HA -0.019 4.152 4.170 0.001 0.000 0.244 175 I C 0.573 176.696 176.117 0.009 0.000 1.089 175 I CA 0.282 61.591 61.300 0.015 0.000 1.410 175 I CB 0.156 38.199 38.000 0.071 0.000 1.117 175 I HN 0.509 nan 8.210 nan 0.000 0.429 176 I N 2.602 123.155 120.570 -0.029 0.000 2.325 176 I HA 0.219 4.390 4.170 0.001 0.000 0.291 176 I C 0.366 176.436 176.117 -0.078 0.000 1.019 176 I CA 0.161 61.426 61.300 -0.058 0.000 1.302 176 I CB 0.474 38.397 38.000 -0.129 0.000 1.401 176 I HN 0.156 nan 8.210 nan 0.000 0.485 177 R N 3.745 124.207 120.500 -0.063 0.000 2.608 177 R HA 0.261 4.601 4.340 0.001 0.000 0.255 177 R C 0.498 176.717 176.300 -0.135 0.000 1.086 177 R CA -0.755 55.286 56.100 -0.099 0.000 1.125 177 R CB 0.855 31.096 30.300 -0.097 0.000 1.193 177 R HN 0.393 nan 8.270 nan 0.000 0.553 178 D N 0.683 120.993 120.400 -0.150 0.000 2.263 178 D HA -0.139 4.502 4.640 0.001 0.000 0.208 178 D C 0.709 176.831 176.300 -0.296 0.000 0.971 178 D CA 1.229 55.146 54.000 -0.138 0.000 0.867 178 D CB -0.052 40.734 40.800 -0.024 0.000 0.929 178 D HN 0.525 nan 8.370 nan 0.000 0.492 179 D N -0.620 119.434 120.400 -0.576 0.000 2.336 179 D HA -0.027 4.613 4.640 0.001 0.000 0.228 179 D C 0.374 176.552 176.300 -0.204 0.000 1.120 179 D CA -0.010 53.528 54.000 -0.771 0.000 0.839 179 D CB -0.097 39.977 40.800 -1.210 0.000 0.932 179 D HN 0.163 nan 8.370 nan 0.000 0.509 180 M N 0.331 119.860 119.600 -0.117 0.000 2.716 180 M HA 0.524 5.005 4.480 0.001 0.000 0.307 180 M C -1.003 175.291 176.300 -0.010 0.000 1.223 180 M CA -1.099 54.187 55.300 -0.024 0.000 0.871 180 M CB 3.302 35.891 32.600 -0.020 0.000 1.739 180 M HN -0.082 nan 8.290 nan 0.000 0.475 181 L N 0.508 121.742 121.223 0.019 0.000 2.445 181 L HA 0.671 5.011 4.340 0.001 0.000 0.262 181 L C -1.806 175.086 176.870 0.038 0.000 0.974 181 L CA -0.417 54.439 54.840 0.026 0.000 0.822 181 L CB 1.886 43.961 42.059 0.027 0.000 1.339 181 L HN 0.834 nan 8.230 nan 0.000 0.409 182 c N 3.955 122.559 118.600 0.008 0.000 2.382 182 c HA 0.992 5.562 4.570 0.001 0.000 0.327 182 c C 0.237 174.334 174.090 0.012 0.000 1.250 182 c CA -0.368 55.973 56.329 0.020 0.000 1.707 182 c CB 0.467 42.972 42.510 -0.008 0.000 2.272 182 c HN 0.912 nan 8.230 nan 0.000 0.506 183 A N 2.296 125.153 122.820 0.062 0.000 2.589 183 A HA 0.976 5.296 4.320 0.001 0.000 0.296 183 A C -0.368 177.244 177.584 0.045 0.000 1.062 183 A CA 0.380 52.405 52.037 -0.019 0.000 0.686 183 A CB 1.121 19.990 19.000 -0.218 0.000 1.282 183 A HN 2.524 nan 8.150 nan 0.000 0.404 184 G N 0.894 109.686 108.800 -0.014 0.000 2.555 184 G HA2 0.457 4.417 3.960 0.001 0.000 0.686 184 G HA3 0.457 4.417 3.960 0.001 0.000 0.686 184 G C -1.009 173.882 174.900 -0.015 0.000 1.275 184 G CA 0.089 45.184 45.100 -0.009 0.000 0.871 184 G HN 2.401 nan 8.290 nan 0.000 0.603 185 N N -2.684 116.004 118.700 -0.021 0.000 3.387 185 N HA 0.675 5.416 4.740 0.001 0.000 0.322 185 N C 1.265 176.761 175.510 -0.023 0.000 1.588 185 N CA 0.440 53.476 53.050 -0.023 0.000 0.778 185 N CB 0.458 38.929 38.487 -0.027 0.000 1.883 185 N HN 1.322 nan 8.380 nan 0.000 0.628 186 S N -1.826 113.860 115.700 -0.024 0.000 2.547 186 S HA -0.064 4.406 4.470 0.001 0.000 0.235 186 S C 0.756 175.348 174.600 -0.015 0.000 0.980 186 S CA 0.792 58.979 58.200 -0.022 0.000 0.941 186 S CB -0.515 62.671 63.200 -0.023 0.000 0.763 186 S HN 0.594 nan 8.310 nan 0.000 0.532 187 Q N -0.192 119.599 119.800 -0.015 0.000 2.353 187 Q HA 0.298 4.638 4.340 0.001 0.000 0.240 187 Q C -0.203 175.790 176.000 -0.011 0.000 0.868 187 Q CA 0.140 55.937 55.803 -0.010 0.000 0.944 187 Q CB 0.688 29.420 28.738 -0.010 0.000 1.104 187 Q HN 0.453 nan 8.270 nan 0.000 0.531 188 R N 0.479 120.968 120.500 -0.018 0.000 2.532 188 R HA 0.496 4.836 4.340 0.001 0.000 0.297 188 R C -1.436 174.855 176.300 -0.015 0.000 0.984 188 R CA -0.471 55.616 56.100 -0.022 0.000 0.884 188 R CB 1.734 32.006 30.300 -0.047 0.000 1.182 188 R HN -0.135 nan 8.270 nan 0.000 0.442 189 D N 0.158 120.556 120.400 -0.003 0.000 2.755 189 D HA 0.194 4.835 4.640 0.001 0.000 0.277 189 D C -0.981 175.333 176.300 0.023 0.000 1.261 189 D CA -0.300 53.710 54.000 0.017 0.000 0.759 189 D CB 1.683 42.488 40.800 0.008 0.000 1.279 189 D HN 0.415 nan 8.370 nan 0.000 0.420 190 S N -0.491 115.231 115.700 0.037 0.000 2.738 190 S HA 0.847 5.318 4.470 0.001 0.000 0.284 190 S C 0.009 174.612 174.600 0.006 0.000 1.146 190 S CA -0.458 57.756 58.200 0.023 0.000 0.997 190 S CB 1.726 64.943 63.200 0.028 0.000 1.081 190 S HN 0.740 nan 8.310 nan 0.000 0.553 191 c N -0.723 117.890 118.600 0.022 0.000 3.276 191 c HA 0.531 5.101 4.570 0.001 0.000 0.370 191 c C -1.424 172.709 174.090 0.070 0.000 1.624 191 c CA -0.470 55.883 56.329 0.039 0.000 1.179 191 c CB 0.608 43.147 42.510 0.050 0.000 1.909 191 c HN 1.002 nan 8.230 nan 0.000 0.434 192 Q N 0.615 120.467 119.800 0.086 0.000 2.315 192 Q HA 0.420 4.760 4.340 0.001 0.000 0.289 192 Q C 1.024 177.115 176.000 0.151 0.000 1.044 192 Q CA 2.185 58.058 55.803 0.117 0.000 0.920 192 Q CB 0.158 28.962 28.738 0.110 0.000 1.214 192 Q HN 1.604 nan 8.270 nan 0.000 0.392 193 G N 2.305 111.216 108.800 0.185 0.000 2.258 193 G HA2 -0.243 3.718 3.960 0.001 0.000 0.233 193 G HA3 -0.243 3.718 3.960 0.001 0.000 0.233 193 G C 0.489 175.572 174.900 0.306 0.000 1.006 193 G CA 0.204 45.465 45.100 0.270 0.000 0.620 193 G HN 0.632 nan 8.290 nan 0.000 0.511 194 D N 0.961 121.472 120.400 0.185 0.000 2.354 194 D HA 0.230 4.871 4.640 0.001 0.000 0.209 194 D C 1.325 177.678 176.300 0.089 0.000 1.015 194 D CA 0.606 54.687 54.000 0.135 0.000 0.867 194 D CB 0.214 41.054 40.800 0.067 0.000 0.933 194 D HN 0.345 nan 8.370 nan 0.000 0.520 195 S N -0.457 115.297 115.700 0.090 0.000 2.558 195 S HA 0.268 4.738 4.470 0.001 0.000 0.291 195 S C 1.591 176.166 174.600 -0.041 0.000 1.306 195 S CA 0.937 59.168 58.200 0.052 0.000 1.056 195 S CB 0.863 64.153 63.200 0.151 0.000 0.836 195 S HN 0.487 nan 8.310 nan 0.000 0.504 196 G N 2.118 110.875 108.800 -0.071 0.000 2.267 196 G HA2 -0.220 3.741 3.960 0.001 0.000 0.257 196 G HA3 -0.220 3.741 3.960 0.001 0.000 0.257 196 G C 0.492 175.386 174.900 -0.009 0.000 0.998 196 G CA 0.139 45.190 45.100 -0.082 0.000 0.620 196 G HN 1.143 nan 8.290 nan 0.000 0.529 197 G N 0.990 109.804 108.800 0.023 0.000 2.651 197 G HA2 0.562 4.522 3.960 0.001 0.000 0.260 197 G HA3 0.562 4.522 3.960 0.001 0.000 0.260 197 G C -1.966 172.965 174.900 0.051 0.000 1.216 197 G CA -0.090 45.037 45.100 0.046 0.000 0.913 197 G HN 0.422 nan 8.290 nan 0.000 0.535 198 P HA 0.312 nan 4.420 nan 0.000 0.288 198 P C -1.080 176.194 177.300 -0.042 0.000 1.267 198 P CA -0.605 62.497 63.100 0.004 0.000 0.815 198 P CB 2.011 33.713 31.700 0.003 0.000 0.989 199 L N 5.242 126.409 121.223 -0.092 0.000 2.298 199 L HA 0.447 4.788 4.340 0.001 0.000 0.284 199 L C -0.669 176.076 176.870 -0.210 0.000 1.013 199 L CA -0.733 53.965 54.840 -0.237 0.000 0.824 199 L CB 1.058 42.774 42.059 -0.571 0.000 1.221 199 L HN 0.227 nan 8.230 nan 0.000 0.418 200 V N 1.984 121.847 119.914 -0.085 0.000 2.628 200 V HA 0.756 4.876 4.120 0.001 0.000 0.306 200 V C -0.398 175.904 176.094 0.348 0.000 1.045 200 V CA -0.642 61.701 62.300 0.071 0.000 0.905 200 V CB 1.219 33.133 31.823 0.151 0.000 0.997 200 V HN 0.850 nan 8.190 nan 0.000 0.436 201 c N 3.480 122.292 118.600 0.354 0.000 2.507 201 c HA 0.715 5.285 4.570 0.001 0.000 0.319 201 c C -0.017 174.336 174.090 0.439 0.000 1.208 201 c CA -0.705 55.895 56.329 0.453 0.000 1.619 201 c CB 1.347 44.028 42.510 0.284 0.000 2.230 201 c HN 1.058 nan 8.230 nan 0.000 0.492 202 K N 1.794 122.295 120.400 0.168 0.000 2.285 202 K HA 0.583 4.903 4.320 0.001 0.000 0.286 202 K C -1.133 175.422 176.600 -0.075 0.000 1.072 202 K CA 0.027 56.109 56.287 -0.343 0.000 0.913 202 K CB 0.335 32.380 32.500 -0.758 0.000 1.067 202 K HN 0.541 nan 8.250 nan 0.000 0.479 203 V N 5.479 125.362 119.914 -0.051 0.000 2.407 203 V HA 0.226 4.347 4.120 0.001 0.000 0.291 203 V C -0.462 175.602 176.094 -0.051 0.000 1.018 203 V CA -1.072 61.221 62.300 -0.011 0.000 0.842 203 V CB 1.228 33.071 31.823 0.033 0.000 0.996 203 V HN 0.973 nan 8.190 nan 0.000 0.426 204 N N 4.074 122.743 118.700 -0.052 0.000 2.714 204 N HA -0.213 4.528 4.740 0.001 0.000 0.252 204 N C 1.248 176.716 175.510 -0.070 0.000 1.014 204 N CA 1.667 54.687 53.050 -0.050 0.000 0.735 204 N CB -0.951 37.515 38.487 -0.035 0.000 0.924 204 N HN 1.533 nan 8.380 nan 0.000 0.540 205 G N -2.508 106.222 108.800 -0.116 0.000 2.168 205 G HA2 -0.322 3.639 3.960 0.001 0.000 0.263 205 G HA3 -0.322 3.639 3.960 0.001 0.000 0.263 205 G C 0.172 174.960 174.900 -0.187 0.000 0.977 205 G CA 0.886 45.895 45.100 -0.153 0.000 0.659 205 G HN 0.601 nan 8.290 nan 0.000 0.533 206 T N -0.243 114.210 114.554 -0.169 0.000 2.863 206 T HA 0.514 4.864 4.350 0.001 0.000 0.285 206 T C -0.392 174.251 174.700 -0.095 0.000 1.009 206 T CA -0.468 61.577 62.100 -0.093 0.000 0.989 206 T CB 1.266 70.142 68.868 0.014 0.000 1.004 206 T HN 0.310 nan 8.240 nan 0.000 0.455 207 W N 2.842 124.228 121.300 0.143 0.000 2.287 207 W HA 0.616 5.276 4.660 0.000 0.000 0.313 207 W C -0.331 176.210 176.519 0.038 0.000 1.267 207 W CA -0.721 56.709 57.345 0.141 0.000 1.201 207 W CB 0.508 30.105 29.460 0.228 0.000 1.196 207 W HN 0.255 nan 8.180 nan 0.000 0.536 208 L N 2.450 123.864 121.223 0.318 0.000 2.401 208 L HA 0.328 4.668 4.340 0.001 0.000 0.266 208 L C -0.208 176.705 176.870 0.071 0.000 0.991 208 L CA -1.264 53.694 54.840 0.197 0.000 0.818 208 L CB 2.073 44.343 42.059 0.352 0.000 1.321 208 L HN 0.340 nan 8.230 nan 0.000 0.413 209 Q N 1.328 121.099 119.800 -0.049 0.000 2.337 209 Q HA 0.337 4.678 4.340 0.001 0.000 0.255 209 Q C 0.429 176.321 176.000 -0.180 0.000 0.997 209 Q CA -0.004 55.708 55.803 -0.151 0.000 0.925 209 Q CB 1.633 30.272 28.738 -0.166 0.000 1.212 209 Q HN 0.844 nan 8.270 nan 0.000 0.436 210 A N 3.485 126.014 122.820 -0.484 0.000 1.935 210 A HA 0.312 4.633 4.320 0.001 0.000 0.214 210 A C 0.787 178.172 177.584 -0.332 0.000 1.178 210 A CA 1.091 52.631 52.037 -0.828 0.000 0.640 210 A CB 0.207 18.203 19.000 -1.674 0.000 0.825 210 A HN 0.738 nan 8.150 nan 0.000 0.447 211 G N -2.243 106.410 108.800 -0.245 0.000 2.708 211 G HA2 0.508 4.468 3.960 0.001 0.000 0.289 211 G HA3 0.508 4.468 3.960 0.001 0.000 0.289 211 G C -1.703 173.242 174.900 0.075 0.000 1.416 211 G CA -0.290 44.784 45.100 -0.044 0.000 0.829 211 G HN 0.323 nan 8.290 nan 0.000 0.480 212 V N 0.547 120.571 119.914 0.182 0.000 2.487 212 V HA 0.357 4.477 4.120 0.001 0.000 0.298 212 V C 0.308 176.496 176.094 0.156 0.000 1.028 212 V CA -0.746 61.639 62.300 0.141 0.000 0.860 212 V CB 1.593 33.451 31.823 0.058 0.000 0.991 212 V HN 0.624 nan 8.190 nan 0.000 0.427 213 V N 4.105 124.080 119.914 0.103 0.000 2.509 213 V HA 0.061 4.182 4.120 0.001 0.000 0.297 213 V C 1.117 177.151 176.094 -0.101 0.000 1.014 213 V CA 1.394 63.593 62.300 -0.169 0.000 1.127 213 V CB 0.780 32.562 31.823 -0.069 0.000 0.925 213 V HN 1.096 nan 8.190 nan 0.000 0.480 214 S N 5.038 120.627 115.700 -0.185 0.000 3.334 214 S HA 0.354 4.824 4.470 0.001 0.000 0.224 214 S C -0.012 174.709 174.600 0.202 0.000 0.959 214 S CA 0.101 58.370 58.200 0.115 0.000 0.815 214 S CB 0.527 63.822 63.200 0.159 0.000 0.861 214 S HN 0.883 nan 8.310 nan 0.000 0.596 215 W N -0.009 121.191 121.300 -0.168 0.000 2.874 215 W HA 0.644 5.305 4.660 0.001 0.000 0.403 215 W C -0.496 175.953 176.519 -0.117 0.000 1.144 215 W CA -0.435 56.825 57.345 -0.143 0.000 1.175 215 W CB 0.309 29.681 29.460 -0.147 0.000 1.483 215 W HN 0.655 nan 8.180 nan 0.000 0.591 216 G N 0.115 109.020 108.800 0.175 0.000 2.338 216 G HA2 0.331 4.292 3.960 0.001 0.000 0.295 216 G HA3 0.331 4.292 3.960 0.001 0.000 0.295 216 G C -2.144 172.942 174.900 0.310 0.000 1.461 216 G CA -0.830 44.297 45.100 0.045 0.000 0.817 216 G HN 0.769 nan 8.290 nan 0.000 0.556 220 c N 0.521 119.132 118.600 0.018 0.000 3.114 220 c HA 0.791 5.361 4.570 0.001 0.000 0.215 220 c C -0.085 174.007 174.090 0.003 0.000 1.759 220 c CA -0.228 56.108 56.329 0.013 0.000 1.455 220 c CB -1.192 41.332 42.510 0.023 0.000 2.528 220 c HN 0.788 nan 8.230 nan 0.000 0.511 221 Q N 0.885 120.666 119.800 -0.031 0.000 2.844 221 Q HA 0.166 4.506 4.340 0.001 0.000 0.230 221 Q C -3.077 172.881 176.000 -0.069 0.000 1.005 221 Q CA -0.709 55.067 55.803 -0.045 0.000 1.020 221 Q CB 1.424 30.132 28.738 -0.050 0.000 1.920 221 Q HN 0.052 nan 8.270 nan 0.000 0.488 222 P HA 0.017 nan 4.420 nan 0.000 0.261 222 P C -0.760 176.477 177.300 -0.106 0.000 1.173 222 P CA 0.748 63.808 63.100 -0.066 0.000 0.760 222 P CB 0.312 31.983 31.700 -0.049 0.000 0.783 223 N N 1.382 120.019 118.700 -0.106 0.000 2.741 223 N HA -0.185 4.555 4.740 0.001 0.000 0.251 223 N C -0.524 174.806 175.510 -0.299 0.000 1.112 223 N CA 0.897 53.860 53.050 -0.146 0.000 0.750 223 N CB -0.797 37.614 38.487 -0.126 0.000 1.119 223 N HN 0.482 nan 8.380 nan 0.000 0.561 224 R N -0.269 120.056 120.500 -0.291 0.000 2.644 224 R HA 0.274 4.615 4.340 0.001 0.000 0.271 224 R C -2.413 173.812 176.300 -0.124 0.000 1.687 224 R CA -1.131 54.673 56.100 -0.493 0.000 1.655 224 R CB 1.186 31.219 30.300 -0.445 0.000 1.285 224 R HN 0.125 nan 8.270 nan 0.000 0.643 225 P HA 0.007 nan 4.420 nan 0.000 0.269 225 P C 0.509 177.835 177.300 0.043 0.000 1.217 225 P CA -0.005 63.128 63.100 0.056 0.000 0.783 225 P CB 0.830 32.572 31.700 0.070 0.000 0.898 226 G N 1.535 110.339 108.800 0.007 0.000 2.441 226 G HA2 0.382 4.343 3.960 0.001 0.000 0.243 226 G HA3 0.382 4.343 3.960 0.001 0.000 0.243 226 G C -0.297 174.464 174.900 -0.232 0.000 1.281 226 G CA -0.361 44.668 45.100 -0.120 0.000 0.854 226 G HN 0.358 nan 8.290 nan 0.000 0.560 227 I N 1.492 121.676 120.570 -0.643 0.000 2.378 227 I HA 0.368 4.538 4.170 0.001 0.000 0.291 227 I C -0.875 174.837 176.117 -0.675 0.000 0.992 227 I CA -1.266 59.598 61.300 -0.727 0.000 1.154 227 I CB 1.100 38.158 38.000 -1.570 0.000 1.315 227 I HN 0.347 nan 8.210 nan 0.000 0.448 228 Y N 2.705 122.863 120.300 -0.237 0.000 2.524 228 Y HA 0.412 4.962 4.550 0.001 0.000 0.344 228 Y C 0.840 176.713 175.900 -0.046 0.000 1.012 228 Y CA -0.875 57.158 58.100 -0.112 0.000 1.068 228 Y CB 1.593 39.990 38.460 -0.106 0.000 1.249 228 Y HN 0.408 nan 8.280 nan 0.000 0.468 229 T N 2.926 117.563 114.554 0.139 0.000 2.870 229 T HA 0.159 4.509 4.350 0.001 0.000 0.300 229 T C 0.149 174.948 174.700 0.165 0.000 0.989 229 T CA -0.512 61.670 62.100 0.137 0.000 1.139 229 T CB 0.082 69.004 68.868 0.090 0.000 0.920 229 T HN 0.406 nan 8.240 nan 0.000 0.537 230 R N 3.691 124.290 120.500 0.165 0.000 2.248 230 R HA 0.207 4.548 4.340 0.001 0.000 0.337 230 R C 1.030 177.479 176.300 0.248 0.000 1.085 230 R CA -0.278 55.919 56.100 0.161 0.000 0.934 230 R CB -0.031 30.339 30.300 0.117 0.000 1.034 230 R HN 0.523 nan 8.270 nan 0.000 0.465 231 V N 3.306 123.345 119.914 0.208 0.000 2.332 231 V HA -0.311 3.809 4.120 0.001 0.000 0.248 231 V C 2.383 178.622 176.094 0.241 0.000 1.055 231 V CA 2.496 64.938 62.300 0.237 0.000 1.038 231 V CB -0.686 31.227 31.823 0.150 0.000 0.651 231 V HN 0.975 nan 8.190 nan 0.000 0.450 232 T N -2.131 112.554 114.554 0.219 0.000 2.778 232 T HA -0.338 4.012 4.350 0.001 0.000 0.269 232 T C 1.798 176.561 174.700 0.106 0.000 1.050 232 T CA 2.016 64.212 62.100 0.160 0.000 1.137 232 T CB -0.708 68.256 68.868 0.159 0.000 0.860 232 T HN 0.531 nan 8.240 nan 0.000 0.468 233 Y N 1.067 121.340 120.300 -0.046 0.000 2.421 233 Y HA 0.017 4.568 4.550 0.001 0.000 0.292 233 Y C 0.995 176.636 175.900 -0.432 0.000 1.136 233 Y CA 0.708 58.644 58.100 -0.274 0.000 1.255 233 Y CB -0.055 38.147 38.460 -0.430 0.000 0.991 233 Y HN 0.286 nan 8.280 nan 0.000 0.552 234 Y N -1.270 119.163 120.300 0.221 0.000 2.636 234 Y HA 0.181 4.731 4.550 0.001 0.000 0.260 234 Y C 1.405 177.423 175.900 0.197 0.000 1.177 234 Y CA -0.459 57.786 58.100 0.243 0.000 1.209 234 Y CB -0.207 38.420 38.460 0.279 0.000 1.166 234 Y HN 0.005 nan 8.280 nan 0.000 0.531 235 L N -0.362 120.925 121.223 0.108 0.000 2.042 235 L HA -0.253 4.088 4.340 0.001 0.000 0.210 235 L C 1.698 178.430 176.870 -0.230 0.000 1.076 235 L CA 1.490 56.230 54.840 -0.167 0.000 0.749 235 L CB -0.195 41.754 42.059 -0.184 0.000 0.893 235 L HN 0.184 nan 8.230 nan 0.000 0.432 236 D N -0.982 119.437 120.400 0.031 0.000 2.097 236 D HA -0.240 4.400 4.640 0.001 0.000 0.195 236 D C 1.659 178.145 176.300 0.309 0.000 0.989 236 D CA 1.134 55.211 54.000 0.127 0.000 0.827 236 D CB -0.303 40.594 40.800 0.163 0.000 0.966 236 D HN 0.403 nan 8.370 nan 0.000 0.456 237 W N 1.500 122.960 121.300 0.266 0.000 2.355 237 W HA -0.123 4.537 4.660 0.001 0.000 0.309 237 W C 2.086 178.777 176.519 0.287 0.000 1.206 237 W CA 1.280 58.833 57.345 0.348 0.000 1.284 237 W CB -0.434 29.256 29.460 0.384 0.000 1.145 237 W HN -0.111 nan 8.180 nan 0.000 0.502 238 I N -0.463 120.253 120.570 0.243 0.000 2.208 238 I HA -0.365 3.806 4.170 0.001 0.000 0.245 238 I C 2.054 178.087 176.117 -0.140 0.000 1.097 238 I CA 1.825 63.088 61.300 -0.063 0.000 1.363 238 I CB -0.908 37.104 38.000 0.019 0.000 1.051 238 I HN 0.078 nan 8.210 nan 0.000 0.413 239 H N -1.316 117.689 119.070 -0.107 0.000 2.561 239 H HA -0.114 4.443 4.556 0.001 0.000 0.278 239 H C 1.776 176.895 175.328 -0.347 0.000 1.014 239 H CA 0.387 56.306 56.048 -0.214 0.000 1.211 239 H CB 0.024 29.684 29.762 -0.170 0.000 1.365 239 H HN 0.434 nan 8.280 nan 0.000 0.594 240 H N -1.494 117.391 119.070 -0.308 0.000 2.502 240 H HA -0.054 4.502 4.556 0.001 0.000 0.283 240 H C 0.842 175.694 175.328 -0.794 0.000 1.015 240 H CA 1.182 56.889 56.048 -0.569 0.000 1.298 240 H CB 0.425 29.706 29.762 -0.802 0.000 1.411 240 H HN 0.408 nan 8.280 nan 0.000 0.556 241 Y N -1.602 118.461 120.300 -0.395 0.000 2.589 241 Y HA 0.221 4.771 4.550 0.001 0.000 0.271 241 Y C 0.379 175.747 175.900 -0.887 0.000 1.107 241 Y CA -0.196 57.544 58.100 -0.600 0.000 1.273 241 Y CB 0.829 38.782 38.460 -0.845 0.000 1.266 241 Y HN -0.193 nan 8.280 nan 0.000 0.504 242 V N 3.208 122.681 119.914 -0.734 0.000 2.370 242 V HA 0.319 4.440 4.120 0.001 0.000 0.279 242 V C -2.355 173.490 176.094 -0.416 0.000 1.029 242 V CA -2.370 59.407 62.300 -0.872 0.000 0.870 242 V CB 0.912 32.281 31.823 -0.756 0.000 0.984 242 V HN -0.067 nan 8.190 nan 0.000 0.451 243 P HA 0.111 nan 4.420 nan 0.000 0.265 243 P C -0.035 177.231 177.300 -0.057 0.000 1.193 243 P CA -0.157 62.847 63.100 -0.160 0.000 0.765 243 P CB 0.428 32.090 31.700 -0.064 0.000 0.823 244 K N 0.000 120.343 120.400 -0.095 0.000 2.780 244 K HA 0.000 4.320 4.320 0.001 0.000 0.191 244 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 244 K CB 0.000 32.386 32.500 -0.190 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543