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 1k55_1_C DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFK DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.604 174.600 0.006 0.000 1.055 21 S CA 0.000 58.202 58.200 0.003 0.000 1.107 21 S CB 0.000 63.200 63.200 0.000 0.000 0.593 22 I N 3.336 123.911 120.570 0.010 0.000 2.996 22 I HA 0.144 4.315 4.170 0.003 0.000 0.310 22 I C 0.611 176.728 176.117 -0.000 0.000 1.225 22 I CA 1.470 62.778 61.300 0.014 0.000 1.442 22 I CB 0.397 38.410 38.000 0.022 0.000 1.334 22 I HN 0.866 nan 8.210 nan 0.000 0.550 23 T N 3.274 117.822 114.554 -0.010 0.000 2.912 23 T HA 0.439 4.790 4.350 0.003 0.000 0.288 23 T C -0.557 174.101 174.700 -0.069 0.000 1.030 23 T CA -0.918 61.159 62.100 -0.038 0.000 1.020 23 T CB 1.786 70.626 68.868 -0.047 0.000 1.056 23 T HN 0.671 nan 8.240 nan 0.000 0.480 24 E N 1.150 121.299 120.200 -0.085 0.000 2.175 24 E HA 0.304 4.656 4.350 0.003 0.000 0.278 24 E C -0.876 175.605 176.600 -0.199 0.000 0.969 24 E CA -0.735 55.598 56.400 -0.112 0.000 0.796 24 E CB 0.682 30.342 29.700 -0.066 0.000 1.104 24 E HN 0.598 nan 8.360 nan 0.000 0.395 25 N N 2.974 121.477 118.700 -0.329 0.000 2.776 25 N HA 0.052 4.793 4.740 0.003 0.000 0.245 25 N C 0.190 175.511 175.510 -0.316 0.000 1.121 25 N CA -0.153 52.603 53.050 -0.491 0.000 0.852 25 N CB 1.043 38.862 38.487 -1.114 0.000 1.142 25 N HN 0.546 nan 8.380 nan 0.000 0.514 26 T N -1.448 113.021 114.554 -0.142 0.000 3.007 26 T HA -0.141 4.211 4.350 0.003 0.000 0.270 26 T C 1.786 176.508 174.700 0.037 0.000 1.107 26 T CA 1.257 63.340 62.100 -0.028 0.000 1.118 26 T CB -0.213 68.644 68.868 -0.018 0.000 0.889 26 T HN 0.344 nan 8.240 nan 0.000 0.506 27 S N -0.131 115.566 115.700 -0.004 0.000 2.469 27 S HA -0.096 4.376 4.470 0.003 0.000 0.238 27 S C 1.500 176.273 174.600 0.288 0.000 0.998 27 S CA 0.188 58.446 58.200 0.096 0.000 0.957 27 S CB -0.894 62.344 63.200 0.062 0.000 0.764 27 S HN 0.656 nan 8.310 nan 0.000 0.514 28 W N 2.578 123.962 121.300 0.140 0.000 2.595 28 W HA 0.280 4.942 4.660 0.002 0.000 0.257 28 W C 1.706 178.402 176.519 0.296 0.000 1.267 28 W CA -0.638 56.836 57.345 0.215 0.000 1.300 28 W CB -1.304 28.328 29.460 0.287 0.000 1.120 28 W HN 0.360 nan 8.180 nan 0.000 0.618 29 N N 0.797 119.740 118.700 0.405 0.000 2.205 29 N HA -0.170 4.571 4.740 0.003 0.000 0.186 29 N C 1.588 177.297 175.510 0.330 0.000 1.015 29 N CA 1.280 54.522 53.050 0.319 0.000 0.862 29 N CB -0.447 38.119 38.487 0.132 0.000 0.986 29 N HN 0.257 nan 8.380 nan 0.000 0.429 30 K N 0.910 121.458 120.400 0.247 0.000 2.077 30 K HA -0.185 4.137 4.320 0.003 0.000 0.213 30 K C 1.454 178.148 176.600 0.157 0.000 1.051 30 K CA 1.253 57.643 56.287 0.172 0.000 0.929 30 K CB -0.068 32.516 32.500 0.139 0.000 0.715 30 K HN 0.212 nan 8.250 nan 0.000 0.451 31 E N -0.208 120.092 120.200 0.167 0.000 2.268 31 E HA -0.126 4.226 4.350 0.003 0.000 0.195 31 E C 1.865 178.419 176.600 -0.075 0.000 0.995 31 E CA 1.124 57.517 56.400 -0.013 0.000 0.836 31 E CB -0.143 29.468 29.700 -0.148 0.000 0.763 31 E HN 0.338 nan 8.360 nan 0.000 0.491 32 F N 0.698 120.682 119.950 0.057 0.000 2.317 32 F HA -0.051 4.477 4.527 0.002 0.000 0.290 32 F C 2.639 178.462 175.800 0.039 0.000 1.075 32 F CA 0.926 58.963 58.000 0.062 0.000 1.380 32 F CB -0.548 38.503 39.000 0.084 0.000 1.093 32 F HN -0.039 nan 8.300 nan 0.000 0.524 33 S N 0.586 116.434 115.700 0.246 0.000 2.382 33 S HA -0.159 4.312 4.470 0.003 0.000 0.228 33 S C 2.219 176.869 174.600 0.085 0.000 1.027 33 S CA 0.843 59.126 58.200 0.138 0.000 0.991 33 S CB -0.987 62.281 63.200 0.112 0.000 0.823 33 S HN 0.231 nan 8.310 nan 0.000 0.469 34 A N 1.600 124.461 122.820 0.068 0.000 1.978 34 A HA -0.058 4.264 4.320 0.003 0.000 0.220 34 A C 2.052 179.644 177.584 0.014 0.000 1.170 34 A CA 1.460 53.514 52.037 0.029 0.000 0.636 34 A CB -0.341 18.663 19.000 0.008 0.000 0.810 34 A HN 0.565 nan 8.150 nan 0.000 0.448 35 E N -2.328 117.883 120.200 0.017 0.000 2.548 35 E HA 0.414 4.766 4.350 0.003 0.000 0.206 35 E C 0.679 177.291 176.600 0.020 0.000 1.005 35 E CA 0.546 56.945 56.400 -0.002 0.000 0.951 35 E CB 0.622 30.297 29.700 -0.043 0.000 1.035 35 E HN 0.767 nan 8.360 nan 0.000 0.470 36 A N -0.312 122.536 122.820 0.046 0.000 3.612 36 A HA -0.173 4.148 4.320 0.003 0.000 0.226 36 A C 0.616 178.244 177.584 0.073 0.000 0.966 36 A CA 0.589 52.655 52.037 0.048 0.000 1.801 36 A CB -1.592 17.426 19.000 0.029 0.000 0.830 36 A HN 0.082 nan 8.150 nan 0.000 0.752 37 V N 2.426 122.411 119.914 0.118 0.000 2.546 37 V HA 0.475 4.596 4.120 0.003 0.000 0.284 37 V C 0.116 176.317 176.094 0.179 0.000 1.050 37 V CA -0.589 61.812 62.300 0.168 0.000 0.981 37 V CB 1.389 33.372 31.823 0.267 0.000 0.990 37 V HN 0.468 nan 8.190 nan 0.000 0.474 38 N N 3.185 121.940 118.700 0.092 0.000 2.444 38 N HA 0.743 5.485 4.740 0.003 0.000 0.262 38 N C 0.128 175.604 175.510 -0.057 0.000 0.974 38 N CA 0.141 53.189 53.050 -0.004 0.000 0.933 38 N CB 1.993 40.467 38.487 -0.021 0.000 1.137 38 N HN 1.018 nan 8.380 nan 0.000 0.498 39 G N -0.562 108.114 108.800 -0.207 0.000 2.488 39 G HA2 0.514 4.476 3.960 0.003 0.000 0.301 39 G HA3 0.514 4.476 3.960 0.003 0.000 0.301 39 G C -1.865 172.737 174.900 -0.496 0.000 1.339 39 G CA -0.340 44.592 45.100 -0.280 0.000 0.803 39 G HN 0.363 nan 8.290 nan 0.000 0.482 40 V N -0.306 119.406 119.914 -0.337 0.000 2.971 40 V HA 0.845 4.967 4.120 0.003 0.000 0.309 40 V C -1.868 174.370 176.094 0.240 0.000 1.130 40 V CA -0.979 61.258 62.300 -0.105 0.000 0.964 40 V CB 1.901 33.684 31.823 -0.066 0.000 1.029 40 V HN 0.936 nan 8.190 nan 0.000 0.427 41 F N 5.318 125.475 119.950 0.345 0.000 2.529 41 F HA 0.804 5.332 4.527 0.002 0.000 0.320 41 F C -0.983 175.067 175.800 0.418 0.000 1.118 41 F CA -0.630 57.648 58.000 0.463 0.000 0.915 41 F CB 2.089 41.402 39.000 0.522 0.000 1.161 41 F HN 0.378 nan 8.300 nan 0.000 0.445 42 V N 6.777 126.645 119.914 -0.076 0.000 2.487 42 V HA 0.521 4.642 4.120 0.003 0.000 0.298 42 V C -1.162 174.703 176.094 -0.382 0.000 1.028 42 V CA -0.717 61.534 62.300 -0.082 0.000 0.860 42 V CB 1.628 33.495 31.823 0.074 0.000 0.991 42 V HN 0.603 nan 8.190 nan 0.000 0.427 43 L N 5.894 127.009 121.223 -0.180 0.000 2.409 43 L HA 0.809 5.151 4.340 0.003 0.000 0.272 43 L C -0.912 176.049 176.870 0.153 0.000 0.980 43 L CA 0.156 54.950 54.840 -0.077 0.000 0.826 43 L CB 1.647 43.664 42.059 -0.069 0.000 1.268 43 L HN 0.782 nan 8.230 nan 0.000 0.407 44 c N 3.853 122.581 118.600 0.214 0.000 2.441 44 c HA 0.540 5.111 4.570 0.003 0.000 0.318 44 c C -0.299 173.918 174.090 0.212 0.000 1.222 44 c CA -1.129 55.329 56.329 0.215 0.000 1.474 44 c CB 1.417 44.056 42.510 0.216 0.000 2.125 44 c HN 0.828 nan 8.230 nan 0.000 0.479 45 K N 2.104 122.582 120.400 0.131 0.000 2.211 45 K HA 0.466 4.788 4.320 0.003 0.000 0.275 45 K C 0.647 177.182 176.600 -0.108 0.000 1.024 45 K CA 0.158 56.386 56.287 -0.097 0.000 0.887 45 K CB 0.544 33.036 32.500 -0.013 0.000 1.084 45 K HN 0.919 nan 8.250 nan 0.000 0.463 46 S N 0.809 116.376 115.700 -0.222 0.000 1.616 46 S HA -0.256 4.216 4.470 0.003 0.000 0.237 46 S C -0.061 174.580 174.600 0.070 0.000 0.811 46 S CA 1.659 59.791 58.200 -0.112 0.000 1.381 46 S CB -1.540 61.609 63.200 -0.086 0.000 1.728 46 S HN 0.961 nan 8.310 nan 0.000 0.522 47 S N -0.128 115.627 115.700 0.092 0.000 2.643 47 S HA 0.664 5.136 4.470 0.003 0.000 0.270 47 S C 0.428 175.032 174.600 0.007 0.000 1.166 47 S CA 0.289 58.514 58.200 0.041 0.000 0.815 47 S CB 1.429 64.617 63.200 -0.021 0.000 1.139 47 S HN 0.994 nan 8.310 nan 0.000 0.472 48 S N 0.094 115.728 115.700 -0.111 0.000 2.607 48 S HA 0.116 4.588 4.470 0.003 0.000 0.224 48 S C 0.852 175.432 174.600 -0.034 0.000 0.969 48 S CA -0.099 58.052 58.200 -0.082 0.000 0.927 48 S CB -0.454 62.657 63.200 -0.149 0.000 0.772 48 S HN 0.594 nan 8.310 nan 0.000 0.533 49 K N 1.284 121.669 120.400 -0.025 0.000 2.444 49 K HA 0.254 4.576 4.320 0.003 0.000 0.193 49 K C -0.126 176.478 176.600 0.007 0.000 1.024 49 K CA 0.125 56.406 56.287 -0.011 0.000 1.077 49 K CB 0.316 32.807 32.500 -0.016 0.000 0.833 49 K HN 0.307 nan 8.250 nan 0.000 0.517 50 S N 1.090 116.804 115.700 0.022 0.000 2.112 50 S HA 0.243 4.714 4.470 0.003 0.000 0.151 50 S C -0.608 174.032 174.600 0.067 0.000 1.723 50 S CA -0.692 57.532 58.200 0.039 0.000 1.263 50 S CB 0.376 63.598 63.200 0.037 0.000 1.194 50 S HN 0.108 nan 8.310 nan 0.000 0.419 51 c N 2.102 120.739 118.600 0.061 0.000 2.529 51 c HA 0.987 5.559 4.570 0.003 0.000 0.329 51 c C 0.562 174.697 174.090 0.076 0.000 1.194 51 c CA -0.490 55.889 56.329 0.083 0.000 1.779 51 c CB 1.003 43.553 42.510 0.066 0.000 2.322 51 c HN 0.805 nan 8.230 nan 0.000 0.500 52 A N 1.335 124.224 122.820 0.116 0.000 2.454 52 A HA 0.932 5.254 4.320 0.003 0.000 0.302 52 A C -0.630 177.057 177.584 0.172 0.000 1.079 52 A CA -0.324 51.757 52.037 0.073 0.000 0.731 52 A CB 1.875 20.895 19.000 0.033 0.000 1.299 52 A HN 0.847 nan 8.150 nan 0.000 0.413 53 T N -0.370 114.236 114.554 0.088 0.000 2.889 53 T HA 0.338 4.690 4.350 0.003 0.000 0.315 53 T C 0.580 175.383 174.700 0.172 0.000 1.291 53 T CA -0.033 62.222 62.100 0.258 0.000 1.028 53 T CB 1.047 70.015 68.868 0.166 0.000 1.235 53 T HN 0.846 nan 8.240 nan 0.000 0.491 54 N N 1.931 120.878 118.700 0.411 0.000 2.396 54 N HA -0.013 4.729 4.740 0.003 0.000 0.180 54 N C -0.158 175.389 175.510 0.061 0.000 1.028 54 N CA 0.698 53.899 53.050 0.251 0.000 0.893 54 N CB 0.176 38.891 38.487 0.380 0.000 0.967 54 N HN 0.613 nan 8.380 nan 0.000 0.440 55 D N -0.207 120.221 120.400 0.046 0.000 2.365 55 D HA 0.218 4.859 4.640 0.003 0.000 0.235 55 D C 0.843 177.153 176.300 0.016 0.000 1.368 55 D CA -0.437 53.560 54.000 -0.005 0.000 1.001 55 D CB 0.863 41.626 40.800 -0.062 0.000 1.364 55 D HN -0.095 nan 8.370 nan 0.000 0.577 56 L N 2.195 123.424 121.223 0.010 0.000 2.042 56 L HA -0.138 4.203 4.340 0.003 0.000 0.210 56 L C 2.514 179.395 176.870 0.020 0.000 1.076 56 L CA 1.705 56.556 54.840 0.017 0.000 0.749 56 L CB -0.305 41.757 42.059 0.005 0.000 0.893 56 L HN 0.465 nan 8.230 nan 0.000 0.432 57 A N 0.049 122.875 122.820 0.010 0.000 1.858 57 A HA -0.264 4.058 4.320 0.003 0.000 0.216 57 A C 2.433 180.033 177.584 0.026 0.000 1.190 57 A CA 1.960 54.004 52.037 0.011 0.000 0.617 57 A CB -0.600 18.401 19.000 0.002 0.000 0.827 57 A HN 0.349 nan 8.150 nan 0.000 0.443 58 R N -0.535 119.982 120.500 0.028 0.000 2.148 58 R HA 0.002 4.343 4.340 0.003 0.000 0.227 58 R C 2.185 178.543 176.300 0.097 0.000 1.103 58 R CA 1.110 57.249 56.100 0.065 0.000 0.983 58 R CB -0.351 29.962 30.300 0.022 0.000 0.874 58 R HN 0.453 nan 8.270 nan 0.000 0.451 59 A N -0.265 122.600 122.820 0.075 0.000 1.978 59 A HA -0.108 4.213 4.320 0.003 0.000 0.220 59 A C 1.922 179.572 177.584 0.110 0.000 1.170 59 A CA 1.861 53.958 52.037 0.101 0.000 0.636 59 A CB -0.176 18.878 19.000 0.089 0.000 0.810 59 A HN 0.352 nan 8.150 nan 0.000 0.448 60 S N -0.768 114.979 115.700 0.078 0.000 2.556 60 S HA 0.133 4.605 4.470 0.003 0.000 0.216 60 S C 0.593 175.219 174.600 0.043 0.000 0.970 60 S CA -0.243 57.993 58.200 0.061 0.000 0.912 60 S CB 0.126 63.346 63.200 0.034 0.000 0.790 60 S HN 0.501 nan 8.310 nan 0.000 0.504 61 K N 2.288 122.713 120.400 0.042 0.000 2.326 61 K HA 0.179 4.501 4.320 0.003 0.000 0.275 61 K C -0.215 176.314 176.600 -0.118 0.000 1.018 61 K CA 0.328 56.571 56.287 -0.074 0.000 0.962 61 K CB 0.540 32.974 32.500 -0.109 0.000 0.953 61 K HN 0.322 nan 8.250 nan 0.000 0.475 62 E N 2.218 122.271 120.200 -0.245 0.000 2.175 62 E HA 0.248 4.600 4.350 0.003 0.000 0.278 62 E C -1.139 175.274 176.600 -0.313 0.000 0.969 62 E CA -0.508 55.826 56.400 -0.110 0.000 0.796 62 E CB 1.013 30.696 29.700 -0.029 0.000 1.104 62 E HN 0.338 nan 8.360 nan 0.000 0.395 63 Y N 0.700 121.140 120.300 0.233 0.000 2.570 63 Y HA 0.301 4.852 4.550 0.002 0.000 0.345 63 Y C 0.130 176.260 175.900 0.383 0.000 1.014 63 Y CA -1.126 57.123 58.100 0.248 0.000 1.063 63 Y CB 1.163 39.706 38.460 0.139 0.000 1.272 63 Y HN 0.350 nan 8.280 nan 0.000 0.477 64 L N 4.868 126.372 121.223 0.469 0.000 2.601 64 L HA -0.023 4.319 4.340 0.003 0.000 0.277 64 L C -1.340 175.882 176.870 0.587 0.000 1.219 64 L CA -0.793 54.291 54.840 0.406 0.000 0.915 64 L CB 0.623 42.858 42.059 0.294 0.000 1.160 64 L HN 0.529 nan 8.230 nan 0.000 0.494 65 P HA -0.091 nan 4.420 nan 0.000 0.225 65 P C 0.792 178.234 177.300 0.238 0.000 1.156 65 P CA 1.136 64.365 63.100 0.216 0.000 0.787 65 P CB 0.221 32.063 31.700 0.237 0.000 0.802 66 A N 0.411 123.449 122.820 0.363 0.000 5.684 66 A HA -0.279 4.043 4.320 0.003 0.000 0.306 66 A C 1.802 179.609 177.584 0.371 0.000 1.885 66 A CA 1.975 54.232 52.037 0.366 0.000 0.721 66 A CB -2.365 16.851 19.000 0.360 0.000 1.295 66 A HN 0.217 nan 8.150 nan 0.000 0.386 67 S N 0.414 116.278 115.700 0.273 0.000 2.603 67 S HA 0.039 4.511 4.470 0.003 0.000 0.229 67 S C 1.792 176.395 174.600 0.004 0.000 0.972 67 S CA 1.706 59.986 58.200 0.134 0.000 0.935 67 S CB -0.735 62.531 63.200 0.109 0.000 0.769 67 S HN 1.571 nan 8.310 nan 0.000 0.536 68 T N -0.819 113.745 114.554 0.017 0.000 3.007 68 T HA -0.037 4.315 4.350 0.003 0.000 0.270 68 T C 1.331 175.967 174.700 -0.107 0.000 1.107 68 T CA 0.484 62.533 62.100 -0.085 0.000 1.118 68 T CB -0.614 68.101 68.868 -0.256 0.000 0.889 68 T HN 0.345 nan 8.240 nan 0.000 0.506 69 F N 2.168 121.980 119.950 -0.230 0.000 2.451 69 F HA 0.217 4.746 4.527 0.003 0.000 0.299 69 F C 2.047 177.517 175.800 -0.550 0.000 1.101 69 F CA 0.319 58.081 58.000 -0.397 0.000 1.436 69 F CB -0.273 38.419 39.000 -0.513 0.000 1.074 69 F HN 0.088 nan 8.300 nan 0.000 0.553 70 K N 0.165 120.205 120.400 -0.599 0.000 2.211 70 K HA -0.173 4.149 4.320 0.003 0.000 0.204 70 K C 1.976 178.259 176.600 -0.529 0.000 1.047 70 K CA 1.557 57.354 56.287 -0.816 0.000 0.935 70 K CB -0.213 31.716 32.500 -0.953 0.000 0.728 70 K HN 0.369 nan 8.250 nan 0.000 0.452 71 I N 1.538 121.886 120.570 -0.369 0.000 2.090 71 I HA -0.213 3.958 4.170 0.003 0.000 0.236 71 I C -0.775 175.228 176.117 -0.190 0.000 1.064 71 I CA 1.140 62.343 61.300 -0.161 0.000 1.324 71 I CB -1.408 36.620 38.000 0.048 0.000 1.044 71 I HN 0.080 nan 8.210 nan 0.000 0.399 72 P HA -0.166 nan 4.420 nan 0.000 0.217 72 P C 1.130 178.180 177.300 -0.415 0.000 1.150 72 P CA 1.719 64.616 63.100 -0.339 0.000 0.832 72 P CB -0.249 30.989 31.700 -0.771 0.000 0.787 73 N N 0.400 118.629 118.700 -0.785 0.000 2.120 73 N HA -0.126 4.616 4.740 0.003 0.000 0.188 73 N C 1.835 177.280 175.510 -0.108 0.000 1.024 73 N CA 1.689 54.472 53.050 -0.446 0.000 0.852 73 N CB -0.885 37.314 38.487 -0.480 0.000 1.003 73 N HN 0.010 nan 8.380 nan 0.000 0.424 74 A N 0.702 123.517 122.820 -0.008 0.000 1.877 74 A HA -0.058 4.264 4.320 0.003 0.000 0.216 74 A C 2.399 179.982 177.584 -0.002 0.000 1.186 74 A CA 1.078 53.167 52.037 0.086 0.000 0.620 74 A CB -0.710 18.371 19.000 0.136 0.000 0.822 74 A HN 0.343 nan 8.150 nan 0.000 0.443 75 I N -0.292 120.266 120.570 -0.021 0.000 2.163 75 I HA -0.281 3.891 4.170 0.003 0.000 0.243 75 I C 2.291 178.371 176.117 -0.061 0.000 1.085 75 I CA 1.483 62.779 61.300 -0.006 0.000 1.347 75 I CB -0.383 37.634 38.000 0.028 0.000 1.044 75 I HN 0.297 nan 8.210 nan 0.000 0.408 76 I N 0.716 121.212 120.570 -0.123 0.000 2.226 76 I HA -0.199 3.972 4.170 0.003 0.000 0.245 76 I C 2.708 178.673 176.117 -0.253 0.000 1.100 76 I CA 1.510 62.584 61.300 -0.375 0.000 1.374 76 I CB -0.928 36.858 38.000 -0.358 0.000 1.057 76 I HN 0.272 nan 8.210 nan 0.000 0.413 77 G N 1.213 109.936 108.800 -0.127 0.000 2.446 77 G HA2 -0.224 3.737 3.960 0.003 0.000 0.217 77 G HA3 -0.224 3.737 3.960 0.003 0.000 0.217 77 G C 1.711 176.578 174.900 -0.055 0.000 1.168 77 G CA 0.711 45.766 45.100 -0.075 0.000 0.771 77 G HN 0.268 nan 8.290 nan 0.000 0.551 78 L N -0.115 121.080 121.223 -0.047 0.000 2.056 78 L HA -0.006 4.336 4.340 0.003 0.000 0.207 78 L C 2.972 179.821 176.870 -0.035 0.000 1.078 78 L CA 0.922 55.746 54.840 -0.027 0.000 0.749 78 L CB -0.284 41.766 42.059 -0.014 0.000 0.901 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 E N -0.082 120.075 120.200 -0.072 0.000 2.077 79 E HA -0.195 4.157 4.350 0.003 0.000 0.193 79 E C 2.190 178.786 176.600 -0.007 0.000 0.989 79 E CA 1.983 58.357 56.400 -0.043 0.000 0.800 79 E CB -0.319 29.303 29.700 -0.129 0.000 0.746 79 E HN 0.560 nan 8.360 nan 0.000 0.452 80 T N -3.302 111.221 114.554 -0.052 0.000 3.113 80 T HA 0.207 4.559 4.350 0.003 0.000 0.256 80 T C 1.510 176.218 174.700 0.013 0.000 1.131 80 T CA 0.914 63.020 62.100 0.011 0.000 1.074 80 T CB 0.276 69.145 68.868 0.001 0.000 0.944 80 T HN 0.254 nan 8.240 nan 0.000 0.516 81 G N 0.356 109.156 108.800 -0.000 0.000 2.176 81 G HA2 -0.319 3.643 3.960 0.003 0.000 0.253 81 G HA3 -0.319 3.643 3.960 0.003 0.000 0.253 81 G C 0.926 175.827 174.900 0.002 0.000 0.979 81 G CA 0.214 45.316 45.100 0.003 0.000 0.641 81 G HN 0.498 nan 8.290 nan 0.000 0.530 82 V N 0.631 120.546 119.914 0.001 0.000 2.332 82 V HA 0.015 4.137 4.120 0.003 0.000 0.248 82 V C 1.712 177.817 176.094 0.018 0.000 1.055 82 V CA 2.026 64.331 62.300 0.009 0.000 1.038 82 V CB -0.224 31.602 31.823 0.006 0.000 0.651 82 V HN 0.520 nan 8.190 nan 0.000 0.450 83 I N 0.215 120.795 120.570 0.018 0.000 2.331 83 I HA 0.176 4.348 4.170 0.003 0.000 0.292 83 I C 1.229 177.342 176.117 -0.007 0.000 0.998 83 I CA 0.001 61.322 61.300 0.034 0.000 1.267 83 I CB 1.363 39.410 38.000 0.078 0.000 1.386 83 I HN 0.020 nan 8.210 nan 0.000 0.476 84 K N 5.087 125.463 120.400 -0.039 0.000 2.001 84 K HA -0.110 4.212 4.320 0.003 0.000 0.208 84 K C 0.252 176.833 176.600 -0.032 0.000 1.048 84 K CA 1.539 57.804 56.287 -0.037 0.000 0.932 84 K CB 0.231 32.701 32.500 -0.051 0.000 0.715 84 K HN 0.900 nan 8.250 nan 0.000 0.437 85 N N -2.605 116.068 118.700 -0.045 0.000 3.387 85 N HA -0.061 4.680 4.740 0.003 0.000 0.294 85 N C -0.236 175.221 175.510 -0.088 0.000 1.519 85 N CA -0.515 52.501 53.050 -0.057 0.000 0.875 85 N CB 0.407 38.864 38.487 -0.050 0.000 1.657 85 N HN 0.018 nan 8.380 nan 0.000 0.527 86 E N -1.723 118.371 120.200 -0.177 0.000 2.333 86 E HA -0.153 4.199 4.350 0.003 0.000 0.198 86 E C 0.130 176.581 176.600 -0.248 0.000 1.007 86 E CA 1.094 57.353 56.400 -0.236 0.000 0.845 86 E CB -0.402 29.079 29.700 -0.365 0.000 0.766 86 E HN 0.487 nan 8.360 nan 0.000 0.507 87 H N 0.398 119.460 119.070 -0.014 0.000 2.549 87 H HA 0.158 4.715 4.556 0.003 0.000 0.279 87 H C 0.130 175.410 175.328 -0.079 0.000 1.018 87 H CA -0.124 55.908 56.048 -0.028 0.000 1.175 87 H CB -0.016 29.732 29.762 -0.023 0.000 1.485 87 H HN 0.266 nan 8.280 nan 0.000 0.543 88 Q N 1.380 121.144 119.800 -0.059 0.000 2.337 88 Q HA 0.188 4.530 4.340 0.003 0.000 0.270 88 Q C -0.689 175.099 176.000 -0.354 0.000 1.002 88 Q CA -0.091 55.563 55.803 -0.248 0.000 0.888 88 Q CB 0.759 29.248 28.738 -0.416 0.000 1.222 88 Q HN -0.007 nan 8.270 nan 0.000 0.400 89 V N 5.543 125.260 119.914 -0.327 0.000 2.398 89 V HA 0.283 4.404 4.120 0.003 0.000 0.286 89 V C -0.729 175.156 176.094 -0.349 0.000 1.026 89 V CA -0.498 61.667 62.300 -0.225 0.000 0.868 89 V CB 0.865 32.651 31.823 -0.061 0.000 0.982 89 V HN 0.633 nan 8.190 nan 0.000 0.443 90 F N 4.214 124.183 119.950 0.031 0.000 2.368 90 F HA 0.422 4.951 4.527 0.002 0.000 0.362 90 F C 0.816 176.662 175.800 0.076 0.000 1.137 90 F CA -0.419 57.598 58.000 0.029 0.000 1.161 90 F CB 0.497 39.496 39.000 -0.001 0.000 1.265 90 F HN 0.304 nan 8.300 nan 0.000 0.530 91 K N 2.309 122.819 120.400 0.184 0.000 2.174 91 K HA 0.102 4.423 4.320 0.003 0.000 0.275 91 K C -0.700 176.061 176.600 0.269 0.000 1.015 91 K CA -0.767 55.633 56.287 0.187 0.000 0.933 91 K CB 1.113 33.674 32.500 0.101 0.000 1.025 91 K HN 0.572 nan 8.250 nan 0.000 0.463 92 W N 4.486 125.839 121.300 0.087 0.000 2.311 92 W HA 0.035 4.696 4.660 0.003 0.000 0.310 92 W C 0.501 177.060 176.519 0.067 0.000 1.274 92 W CA -0.739 56.658 57.345 0.087 0.000 1.215 92 W CB 0.427 29.944 29.460 0.095 0.000 1.227 92 W HN 0.685 nan 8.180 nan 0.000 0.523 93 D N 2.572 122.799 120.400 -0.289 0.000 2.371 93 D HA 0.057 4.699 4.640 0.003 0.000 0.221 93 D C 1.705 177.541 176.300 -0.773 0.000 0.986 93 D CA 1.010 54.775 54.000 -0.390 0.000 0.899 93 D CB -0.209 40.473 40.800 -0.197 0.000 0.902 93 D HN 0.728 nan 8.370 nan 0.000 0.530 94 G N -0.300 107.384 108.800 -1.861 0.000 2.213 94 G HA2 -0.281 3.680 3.960 0.003 0.000 0.236 94 G HA3 -0.281 3.680 3.960 0.003 0.000 0.236 94 G C 0.163 174.433 174.900 -1.050 0.000 0.991 94 G CA 0.022 43.915 45.100 -2.011 0.000 0.629 94 G HN 0.473 nan 8.290 nan 0.000 0.517 95 K N 1.947 122.061 120.400 -0.476 0.000 2.326 95 K HA 0.436 4.758 4.320 0.003 0.000 0.275 95 K C -2.317 174.592 176.600 0.513 0.000 1.018 95 K CA -1.451 54.875 56.287 0.064 0.000 0.962 95 K CB 0.804 33.347 32.500 0.072 0.000 0.953 95 K HN 0.098 nan 8.250 nan 0.000 0.475 96 P HA 0.007 nan 4.420 nan 0.000 0.268 96 P C -0.470 177.065 177.300 0.392 0.000 1.205 96 P CA 0.155 63.493 63.100 0.397 0.000 0.771 96 P CB 0.561 32.393 31.700 0.220 0.000 0.858 97 R N 1.430 122.129 120.500 0.333 0.000 2.873 97 R HA 0.705 5.047 4.340 0.003 0.000 0.264 97 R C 1.101 177.351 176.300 -0.084 0.000 1.026 97 R CA -0.213 56.227 56.100 0.566 0.000 1.002 97 R CB -0.210 30.632 30.300 0.903 0.000 1.174 97 R HN 0.500 nan 8.270 nan 0.000 0.488 98 A N -0.291 121.999 122.820 -0.883 0.000 1.897 98 A HA 0.473 4.794 4.320 0.003 0.000 0.203 98 A C 0.989 177.872 177.584 -1.168 0.000 1.491 98 A CA 2.052 53.271 52.037 -1.364 0.000 1.578 98 A CB -1.883 15.792 19.000 -2.209 0.000 0.694 98 A HN 2.641 nan 8.150 nan 0.000 0.626 99 M N -3.779 115.369 119.600 -0.752 0.000 3.138 99 M HA 0.520 5.001 4.480 0.003 0.000 0.195 99 M C 0.685 176.714 176.300 -0.451 0.000 0.650 99 M CA 0.373 55.265 55.300 -0.680 0.000 0.910 99 M CB -0.892 30.919 32.600 -1.315 0.000 1.400 99 M HN 1.258 nan 8.290 nan 0.000 0.597 100 K N 0.092 120.293 120.400 -0.330 0.000 2.057 100 K HA 0.288 4.609 4.320 0.003 0.000 0.207 100 K C 2.335 178.764 176.600 -0.284 0.000 1.049 100 K CA 3.324 59.452 56.287 -0.265 0.000 0.931 100 K CB -1.477 30.912 32.500 -0.184 0.000 0.714 100 K HN 2.528 nan 8.250 nan 0.000 0.440 101 Q N -0.509 119.143 119.800 -0.246 0.000 2.181 101 Q HA -0.148 4.193 4.340 0.003 0.000 0.205 101 Q C 1.869 177.897 176.000 0.047 0.000 0.980 101 Q CA 1.725 57.476 55.803 -0.087 0.000 0.862 101 Q CB -1.025 27.717 28.738 0.007 0.000 0.905 101 Q HN 0.913 nan 8.270 nan 0.000 0.429 102 W N 0.083 121.261 121.300 -0.205 0.000 3.204 102 W HA 0.401 5.063 4.660 0.002 0.000 0.249 102 W C 1.370 177.538 176.519 -0.585 0.000 1.322 102 W CA 0.229 57.451 57.345 -0.206 0.000 1.593 102 W CB -0.557 28.868 29.460 -0.058 0.000 1.122 102 W HN 0.650 nan 8.180 nan 0.000 0.710 103 E N 1.161 120.916 120.200 -0.741 0.000 2.736 103 E HA 0.273 4.625 4.350 0.003 0.000 0.208 103 E C 0.432 176.325 176.600 -1.179 0.000 0.996 103 E CA -0.443 54.722 56.400 -2.058 0.000 1.104 103 E CB -0.244 28.217 29.700 -2.065 0.000 1.111 103 E HN 0.345 nan 8.360 nan 0.000 0.455 104 R N -0.736 119.516 120.500 -0.413 0.000 2.836 104 R HA 0.622 4.963 4.340 0.003 0.000 0.269 104 R C -1.569 174.805 176.300 0.124 0.000 1.010 104 R CA -0.988 55.086 56.100 -0.043 0.000 0.930 104 R CB 0.894 31.173 30.300 -0.036 0.000 1.218 104 R HN -0.042 nan 8.270 nan 0.000 0.473 105 D N 1.188 121.698 120.400 0.183 0.000 2.414 105 D HA 0.333 4.975 4.640 0.003 0.000 0.242 105 D C -0.296 176.099 176.300 0.159 0.000 1.129 105 D CA 0.247 54.361 54.000 0.191 0.000 0.885 105 D CB 0.801 41.694 40.800 0.156 0.000 1.198 105 D HN 0.288 nan 8.370 nan 0.000 0.437 106 L N 0.889 122.234 121.223 0.202 0.000 2.409 106 L HA 0.377 4.719 4.340 0.003 0.000 0.262 106 L C 0.716 177.751 176.870 0.275 0.000 0.992 106 L CA -0.902 54.062 54.840 0.207 0.000 0.817 106 L CB 2.237 44.415 42.059 0.199 0.000 1.350 106 L HN 0.396 nan 8.230 nan 0.000 0.411 107 T N -1.606 113.081 114.554 0.221 0.000 2.770 107 T HA 0.211 4.563 4.350 0.003 0.000 0.281 107 T C 0.878 175.785 174.700 0.346 0.000 0.981 107 T CA -0.548 61.693 62.100 0.234 0.000 0.955 107 T CB 0.954 69.918 68.868 0.160 0.000 1.060 107 T HN 0.454 nan 8.240 nan 0.000 0.531 108 L N 0.382 121.813 121.223 0.346 0.000 2.017 108 L HA 0.054 4.396 4.340 0.003 0.000 0.208 108 L C 2.943 179.937 176.870 0.207 0.000 1.073 108 L CA 1.894 56.942 54.840 0.347 0.000 0.745 108 L CB -1.032 41.190 42.059 0.272 0.000 0.894 108 L HN 0.850 nan 8.230 nan 0.000 0.432 109 R N -0.720 119.873 120.500 0.155 0.000 2.083 109 R HA -0.154 4.188 4.340 0.003 0.000 0.237 109 R C 2.183 178.550 176.300 0.112 0.000 1.137 109 R CA 1.650 57.817 56.100 0.111 0.000 0.951 109 R CB -0.925 29.426 30.300 0.085 0.000 0.851 109 R HN 0.537 nan 8.270 nan 0.000 0.434 110 G N -0.137 108.739 108.800 0.126 0.000 2.440 110 G HA2 -0.290 3.672 3.960 0.003 0.000 0.218 110 G HA3 -0.290 3.672 3.960 0.003 0.000 0.218 110 G C 1.539 176.514 174.900 0.124 0.000 1.154 110 G CA 0.814 45.983 45.100 0.115 0.000 0.767 110 G HN 0.510 nan 8.290 nan 0.000 0.552 111 A N 0.574 123.484 122.820 0.149 0.000 1.933 111 A HA 0.067 4.388 4.320 0.003 0.000 0.218 111 A C 2.404 180.115 177.584 0.212 0.000 1.175 111 A CA 1.259 53.391 52.037 0.158 0.000 0.628 111 A CB -0.313 18.697 19.000 0.017 0.000 0.814 111 A HN 0.394 nan 8.150 nan 0.000 0.444 112 I N -0.674 120.001 120.570 0.175 0.000 2.252 112 I HA -0.251 3.921 4.170 0.003 0.000 0.245 112 I C 2.595 178.718 176.117 0.010 0.000 1.102 112 I CA 1.224 62.538 61.300 0.022 0.000 1.385 112 I CB -0.297 37.720 38.000 0.028 0.000 1.064 112 I HN 0.404 nan 8.210 nan 0.000 0.414 113 Q N 0.304 120.135 119.800 0.052 0.000 2.331 113 Q HA 0.021 4.362 4.340 0.003 0.000 0.203 113 Q C 0.584 176.622 176.000 0.063 0.000 0.944 113 Q CA 0.670 56.504 55.803 0.051 0.000 0.892 113 Q CB 0.405 29.173 28.738 0.050 0.000 0.983 113 Q HN 0.485 nan 8.270 nan 0.000 0.482 114 V N -3.240 116.722 119.914 0.080 0.000 3.103 114 V HA 0.506 4.627 4.120 0.003 0.000 0.318 114 V C -0.054 176.123 176.094 0.138 0.000 1.114 114 V CA -1.173 61.186 62.300 0.098 0.000 1.020 114 V CB 1.841 33.720 31.823 0.094 0.000 1.085 114 V HN -0.075 nan 8.190 nan 0.000 0.446 115 S N 1.497 117.311 115.700 0.190 0.000 2.498 115 S HA 0.585 5.057 4.470 0.003 0.000 0.281 115 S C 0.297 175.120 174.600 0.372 0.000 1.265 115 S CA 0.282 58.672 58.200 0.317 0.000 1.071 115 S CB -0.177 63.270 63.200 0.413 0.000 0.894 115 S HN 2.137 nan 8.310 nan 0.000 0.491 116 A N 4.376 127.302 122.820 0.177 0.000 3.448 116 A HA 0.627 4.949 4.320 0.003 0.000 0.232 116 A C 0.944 178.371 177.584 -0.261 0.000 1.018 116 A CA 0.093 52.107 52.037 -0.038 0.000 0.996 116 A CB -0.534 18.518 19.000 0.087 0.000 1.283 116 A HN 1.112 nan 8.150 nan 0.000 0.586 117 V N 0.842 120.307 119.914 -0.748 0.000 2.252 117 V HA -0.139 3.982 4.120 0.003 0.000 0.249 117 V C 0.208 176.041 176.094 -0.435 0.000 1.056 117 V CA 2.960 64.878 62.300 -0.637 0.000 1.022 117 V CB -1.632 29.481 31.823 -1.182 0.000 0.641 117 V HN 0.460 nan 8.190 nan 0.000 0.445 118 P HA -0.092 nan 4.420 nan 0.000 0.218 118 P C 1.850 179.068 177.300 -0.137 0.000 1.148 118 P CA 1.585 64.534 63.100 -0.252 0.000 0.822 118 P CB -0.065 31.537 31.700 -0.163 0.000 0.784 119 V N -1.361 118.456 119.914 -0.162 0.000 2.261 119 V HA -0.213 3.908 4.120 0.003 0.000 0.246 119 V C 2.153 178.028 176.094 -0.366 0.000 1.047 119 V CA 1.818 63.948 62.300 -0.283 0.000 1.015 119 V CB -1.334 30.220 31.823 -0.449 0.000 0.642 119 V HN -0.021 nan 8.190 nan 0.000 0.446 120 F N -0.006 119.848 119.950 -0.159 0.000 2.367 120 F HA -0.070 4.458 4.527 0.003 0.000 0.298 120 F C 2.550 178.400 175.800 0.084 0.000 1.094 120 F CA 1.033 58.976 58.000 -0.096 0.000 1.409 120 F CB -0.352 38.570 39.000 -0.130 0.000 1.064 120 F HN 0.147 nan 8.300 nan 0.000 0.528 121 Q N -0.347 119.606 119.800 0.255 0.000 2.084 121 Q HA -0.267 4.075 4.340 0.003 0.000 0.202 121 Q C 2.123 178.203 176.000 0.132 0.000 0.978 121 Q CA 1.592 57.539 55.803 0.239 0.000 0.844 121 Q CB -0.287 28.494 28.738 0.071 0.000 0.898 121 Q HN 0.297 nan 8.270 nan 0.000 0.426 122 Q N 1.054 120.878 119.800 0.040 0.000 2.079 122 Q HA -0.104 4.238 4.340 0.003 0.000 0.200 122 Q C 1.750 177.762 176.000 0.021 0.000 0.974 122 Q CA 1.337 57.155 55.803 0.026 0.000 0.840 122 Q CB -0.178 28.564 28.738 0.007 0.000 0.898 122 Q HN 0.397 nan 8.270 nan 0.000 0.430 123 I N 0.198 120.741 120.570 -0.045 0.000 2.163 123 I HA -0.321 3.851 4.170 0.003 0.000 0.243 123 I C 2.201 178.342 176.117 0.040 0.000 1.085 123 I CA 1.190 62.456 61.300 -0.056 0.000 1.347 123 I CB -0.518 37.345 38.000 -0.228 0.000 1.044 123 I HN 0.310 nan 8.210 nan 0.000 0.408 124 A N 0.573 123.465 122.820 0.120 0.000 1.902 124 A HA -0.224 4.097 4.320 0.003 0.000 0.217 124 A C 2.391 180.094 177.584 0.198 0.000 1.181 124 A CA 1.577 53.749 52.037 0.225 0.000 0.623 124 A CB -0.595 18.657 19.000 0.420 0.000 0.818 124 A HN 0.314 nan 8.150 nan 0.000 0.443 125 R N -0.469 120.125 120.500 0.156 0.000 2.081 125 R HA -0.141 4.201 4.340 0.003 0.000 0.235 125 R C 2.158 178.511 176.300 0.088 0.000 1.131 125 R CA 1.702 57.872 56.100 0.117 0.000 0.960 125 R CB -0.293 30.059 30.300 0.086 0.000 0.856 125 R HN 0.698 nan 8.270 nan 0.000 0.436 126 E N -0.099 120.144 120.200 0.071 0.000 2.072 126 E HA -0.128 4.223 4.350 0.003 0.000 0.190 126 E C 2.071 178.705 176.600 0.057 0.000 0.982 126 E CA 1.099 57.531 56.400 0.053 0.000 0.803 126 E CB 0.053 29.776 29.700 0.040 0.000 0.755 126 E HN 0.082 nan 8.360 nan 0.000 0.453 127 V N 0.533 120.487 119.914 0.066 0.000 2.287 127 V HA -0.150 3.971 4.120 0.003 0.000 0.248 127 V C 1.181 177.324 176.094 0.082 0.000 1.053 127 V CA 1.507 63.849 62.300 0.069 0.000 1.027 127 V CB -1.110 30.758 31.823 0.075 0.000 0.646 127 V HN 0.556 nan 8.190 nan 0.000 0.447 128 G N -0.750 108.110 108.800 0.099 0.000 2.712 128 G HA2 -0.219 3.742 3.960 0.003 0.000 0.686 128 G HA3 -0.219 3.742 3.960 0.003 0.000 0.686 128 G C 0.296 175.243 174.900 0.080 0.000 1.321 128 G CA 0.213 45.365 45.100 0.086 0.000 0.813 128 G HN 0.377 nan 8.290 nan 0.000 0.599 129 E N -0.416 119.816 120.200 0.054 0.000 2.077 129 E HA -0.104 4.248 4.350 0.003 0.000 0.193 129 E C 2.598 179.195 176.600 -0.005 0.000 0.989 129 E CA 1.961 58.368 56.400 0.011 0.000 0.800 129 E CB -0.099 29.596 29.700 -0.007 0.000 0.746 129 E HN 0.514 nan 8.360 nan 0.000 0.452 130 V N 1.143 121.060 119.914 0.005 0.000 2.295 130 V HA -0.263 3.859 4.120 0.003 0.000 0.246 130 V C 2.505 178.601 176.094 0.003 0.000 1.049 130 V CA 2.189 64.486 62.300 -0.006 0.000 1.024 130 V CB -0.539 31.282 31.823 -0.004 0.000 0.648 130 V HN 0.274 nan 8.190 nan 0.000 0.447 131 R N -0.919 119.606 120.500 0.041 0.000 2.075 131 R HA -0.157 4.185 4.340 0.003 0.000 0.232 131 R C 2.277 178.666 176.300 0.148 0.000 1.126 131 R CA 1.802 57.961 56.100 0.097 0.000 0.963 131 R CB -0.453 29.939 30.300 0.154 0.000 0.858 131 R HN 0.400 nan 8.270 nan 0.000 0.435 132 M N 1.084 120.748 119.600 0.108 0.000 2.080 132 M HA -0.224 4.258 4.480 0.003 0.000 0.260 132 M C 2.206 178.523 176.300 0.028 0.000 1.068 132 M CA 1.795 57.156 55.300 0.102 0.000 1.109 132 M CB -0.205 32.453 32.600 0.097 0.000 1.342 132 M HN -0.065 nan 8.290 nan 0.000 0.405 133 Q N 0.283 120.063 119.800 -0.033 0.000 2.084 133 Q HA -0.217 4.125 4.340 0.003 0.000 0.202 133 Q C 2.086 178.044 176.000 -0.070 0.000 0.978 133 Q CA 2.224 57.988 55.803 -0.065 0.000 0.844 133 Q CB -0.394 28.301 28.738 -0.072 0.000 0.898 133 Q HN 0.577 nan 8.270 nan 0.000 0.426 134 K N -0.942 119.404 120.400 -0.090 0.000 2.032 134 K HA -0.210 4.112 4.320 0.003 0.000 0.209 134 K C 1.867 178.291 176.600 -0.293 0.000 1.048 134 K CA 1.689 57.862 56.287 -0.189 0.000 0.927 134 K CB -0.340 32.010 32.500 -0.250 0.000 0.712 134 K HN 0.345 nan 8.250 nan 0.000 0.441 135 Y N 1.115 121.259 120.300 -0.260 0.000 2.242 135 Y HA -0.101 4.451 4.550 0.002 0.000 0.291 135 Y C 2.180 177.684 175.900 -0.660 0.000 1.137 135 Y CA 0.952 58.715 58.100 -0.562 0.000 1.181 135 Y CB -0.019 38.063 38.460 -0.630 0.000 0.989 135 Y HN 0.007 nan 8.280 nan 0.000 0.527 136 L N 0.038 121.163 121.223 -0.163 0.000 2.201 136 L HA -0.215 4.127 4.340 0.003 0.000 0.212 136 L C 2.411 179.315 176.870 0.056 0.000 1.105 136 L CA 1.369 56.211 54.840 0.004 0.000 0.775 136 L CB -0.437 41.682 42.059 0.100 0.000 0.913 136 L HN 0.198 nan 8.230 nan 0.000 0.440 137 K N 0.945 121.330 120.400 -0.025 0.000 2.025 137 K HA -0.168 4.153 4.320 0.003 0.000 0.207 137 K C 2.105 178.720 176.600 0.025 0.000 1.049 137 K CA 1.219 57.507 56.287 0.001 0.000 0.933 137 K CB 0.115 32.589 32.500 -0.042 0.000 0.714 137 K HN 0.150 nan 8.250 nan 0.000 0.438 138 K N -0.183 120.188 120.400 -0.049 0.000 2.103 138 K HA -0.116 4.205 4.320 0.003 0.000 0.207 138 K C 1.810 178.590 176.600 0.300 0.000 1.048 138 K CA 1.577 57.891 56.287 0.044 0.000 0.930 138 K CB -0.127 32.342 32.500 -0.053 0.000 0.716 138 K HN 0.241 nan 8.250 nan 0.000 0.444 139 F N 0.864 120.924 119.950 0.184 0.000 2.811 139 F HA 0.030 4.559 4.527 0.003 0.000 0.301 139 F C 0.425 176.379 175.800 0.258 0.000 1.151 139 F CA -0.486 57.682 58.000 0.280 0.000 1.412 139 F CB 0.107 39.330 39.000 0.371 0.000 1.113 139 F HN -0.153 nan 8.300 nan 0.000 0.579 140 S N 0.232 116.132 115.700 0.333 0.000 3.524 140 S HA -0.304 4.167 4.470 0.003 0.000 0.377 140 S C -0.403 174.328 174.600 0.218 0.000 0.949 140 S CA 0.122 58.450 58.200 0.215 0.000 1.264 140 S CB -2.137 61.156 63.200 0.154 0.000 0.918 140 S HN 0.480 nan 8.310 nan 0.000 0.517 141 Y N 2.166 122.543 120.300 0.129 0.000 2.676 141 Y HA 0.454 5.005 4.550 0.002 0.000 0.338 141 Y C 1.154 177.091 175.900 0.061 0.000 1.057 141 Y CA 0.990 59.129 58.100 0.064 0.000 1.314 141 Y CB -0.184 38.317 38.460 0.068 0.000 1.164 141 Y HN 0.705 nan 8.280 nan 0.000 0.509 142 G N 4.555 113.258 108.800 -0.161 0.000 2.582 142 G HA2 -0.465 3.497 3.960 0.003 0.000 0.288 142 G HA3 -0.465 3.497 3.960 0.003 0.000 0.288 142 G C 0.750 175.665 174.900 0.025 0.000 1.247 142 G CA 0.515 45.565 45.100 -0.083 0.000 0.972 142 G HN 0.892 nan 8.290 nan 0.000 0.557 143 N N 1.007 119.734 118.700 0.045 0.000 2.521 143 N HA 0.004 4.746 4.740 0.003 0.000 0.188 143 N C 1.217 176.759 175.510 0.052 0.000 1.146 143 N CA 1.474 54.549 53.050 0.042 0.000 0.893 143 N CB -0.187 38.319 38.487 0.032 0.000 0.975 143 N HN 1.024 nan 8.380 nan 0.000 0.451 144 Q N -1.481 118.375 119.800 0.094 0.000 2.461 144 Q HA -0.225 4.117 4.340 0.003 0.000 0.264 144 Q C -0.903 175.100 176.000 0.004 0.000 1.085 144 Q CA 0.718 56.567 55.803 0.077 0.000 1.006 144 Q CB -1.924 26.849 28.738 0.057 0.000 1.437 144 Q HN 0.455 nan 8.270 nan 0.000 0.514 145 N N 1.290 119.995 118.700 0.009 0.000 2.500 145 N HA 0.239 4.981 4.740 0.003 0.000 0.236 145 N C 0.231 175.688 175.510 -0.088 0.000 1.022 145 N CA -0.293 52.739 53.050 -0.031 0.000 0.935 145 N CB 0.494 38.983 38.487 0.003 0.000 1.147 145 N HN 0.451 nan 8.380 nan 0.000 0.512 146 I N 0.644 121.075 120.570 -0.232 0.000 3.889 146 I HA 0.271 4.442 4.170 0.003 0.000 0.332 146 I C 0.439 176.406 176.117 -0.250 0.000 1.493 146 I CA -0.624 60.365 61.300 -0.519 0.000 1.158 146 I CB -0.186 37.157 38.000 -1.095 0.000 1.117 146 I HN 0.217 nan 8.210 nan 0.000 0.411 147 S N 0.612 116.258 115.700 -0.090 0.000 2.593 147 S HA 0.626 5.098 4.470 0.003 0.000 0.269 147 S C 1.044 175.669 174.600 0.041 0.000 1.334 147 S CA 0.393 58.580 58.200 -0.022 0.000 1.015 147 S CB 1.273 64.462 63.200 -0.018 0.000 0.912 147 S HN 0.882 nan 8.310 nan 0.000 0.541 148 G N -0.066 108.758 108.800 0.041 0.000 2.227 148 G HA2 0.410 4.371 3.960 0.003 0.000 0.168 148 G HA3 0.410 4.371 3.960 0.003 0.000 0.168 148 G C 0.714 175.634 174.900 0.034 0.000 1.006 148 G CA -0.052 45.071 45.100 0.038 0.000 0.684 148 G HN 2.463 nan 8.290 nan 0.000 0.489 149 G N -1.122 107.719 108.800 0.068 0.000 3.055 149 G HA2 0.262 4.223 3.960 0.003 0.000 0.685 149 G HA3 0.262 4.223 3.960 0.003 0.000 0.685 149 G C 0.364 175.366 174.900 0.169 0.000 1.212 149 G CA -0.037 45.102 45.100 0.065 0.000 0.822 149 G HN 1.313 nan 8.290 nan 0.000 0.610 150 I N 0.820 121.502 120.570 0.188 0.000 2.567 150 I HA 0.015 4.186 4.170 0.003 0.000 0.257 150 I C 1.933 178.282 176.117 0.387 0.000 1.184 150 I CA 2.215 63.724 61.300 0.349 0.000 1.451 150 I CB 0.051 38.184 38.000 0.222 0.000 1.089 150 I HN 0.613 nan 8.210 nan 0.000 0.441 151 D N -0.322 120.152 120.400 0.123 0.000 2.368 151 D HA -0.001 4.641 4.640 0.003 0.000 0.218 151 D C 1.045 177.029 176.300 -0.526 0.000 1.112 151 D CA 0.111 54.098 54.000 -0.020 0.000 0.834 151 D CB -0.328 40.486 40.800 0.023 0.000 0.953 151 D HN 0.571 nan 8.370 nan 0.000 0.505 152 K N -0.056 119.986 120.400 -0.597 0.000 2.603 152 K HA 0.079 4.400 4.320 0.003 0.000 0.202 152 K C 0.700 176.866 176.600 -0.723 0.000 1.279 152 K CA -0.425 55.346 56.287 -0.860 0.000 1.056 152 K CB -1.017 31.216 32.500 -0.444 0.000 1.062 152 K HN 0.080 nan 8.250 nan 0.000 0.606 153 F N 1.017 120.743 119.950 -0.374 0.000 2.269 153 F HA 0.024 4.553 4.527 0.002 0.000 0.301 153 F C 1.728 177.444 175.800 -0.141 0.000 1.082 153 F CA 0.508 58.406 58.000 -0.170 0.000 1.360 153 F CB -0.755 38.214 39.000 -0.052 0.000 1.041 153 F HN 0.204 nan 8.300 nan 0.000 0.512 154 W N 0.637 121.527 121.300 -0.683 0.000 3.003 154 W HA 0.355 5.017 4.660 0.003 0.000 0.257 154 W C 0.843 177.256 176.519 -0.178 0.000 1.308 154 W CA 0.113 57.190 57.345 -0.446 0.000 1.529 154 W CB -0.725 28.263 29.460 -0.786 0.000 1.115 154 W HN 0.035 nan 8.180 nan 0.000 0.659 155 L N 0.398 121.244 121.223 -0.629 0.000 2.425 155 L HA 0.303 4.645 4.340 0.003 0.000 0.215 155 L C 1.685 178.422 176.870 -0.221 0.000 1.065 155 L CA 0.791 55.373 54.840 -0.430 0.000 0.842 155 L CB -0.111 41.552 42.059 -0.660 0.000 1.033 155 L HN -0.051 nan 8.230 nan 0.000 0.474 156 E N -0.688 119.381 120.200 -0.219 0.000 2.703 156 E HA 0.172 4.524 4.350 0.003 0.000 0.214 156 E C 0.723 177.287 176.600 -0.061 0.000 0.944 156 E CA 0.108 56.439 56.400 -0.115 0.000 1.299 156 E CB 1.086 30.708 29.700 -0.130 0.000 1.189 156 E HN 0.315 nan 8.360 nan 0.000 0.597 157 G N 0.708 109.482 108.800 -0.044 0.000 2.695 157 G HA2 0.064 4.025 3.960 0.003 0.000 0.213 157 G HA3 0.064 4.025 3.960 0.003 0.000 0.213 157 G C 0.613 175.548 174.900 0.057 0.000 1.406 157 G CA -0.101 45.014 45.100 0.025 0.000 1.049 157 G HN -0.108 nan 8.290 nan 0.000 0.573 158 Q N -0.929 118.918 119.800 0.078 0.000 2.319 158 Q HA 0.166 4.507 4.340 0.003 0.000 0.202 158 Q C 0.302 176.356 176.000 0.089 0.000 0.896 158 Q CA -0.451 55.390 55.803 0.064 0.000 0.942 158 Q CB 0.427 29.187 28.738 0.036 0.000 1.083 158 Q HN 0.241 nan 8.270 nan 0.000 0.510 159 L N 2.275 123.586 121.223 0.146 0.000 2.416 159 L HA 0.131 4.472 4.340 0.003 0.000 0.272 159 L C -0.431 176.546 176.870 0.179 0.000 1.161 159 L CA 0.656 55.603 54.840 0.179 0.000 0.845 159 L CB 0.336 42.565 42.059 0.284 0.000 1.119 159 L HN -0.093 nan 8.230 nan 0.000 0.464 160 R N 6.051 126.645 120.500 0.158 0.000 2.698 160 R HA 0.617 4.959 4.340 0.003 0.000 0.275 160 R C -1.450 174.922 176.300 0.119 0.000 1.001 160 R CA -0.702 55.490 56.100 0.154 0.000 0.896 160 R CB 1.919 32.264 30.300 0.076 0.000 1.218 160 R HN 0.786 nan 8.270 nan 0.000 0.462 161 I N 0.450 121.119 120.570 0.165 0.000 2.752 161 I HA 0.302 4.473 4.170 0.003 0.000 0.295 161 I C -0.267 176.012 176.117 0.270 0.000 1.219 161 I CA -0.372 60.960 61.300 0.053 0.000 1.030 161 I CB 2.383 40.223 38.000 -0.267 0.000 1.259 161 I HN 0.820 nan 8.210 nan 0.000 0.423 162 S N 5.062 120.877 115.700 0.192 0.000 2.672 162 S HA 0.584 5.056 4.470 0.003 0.000 0.276 162 S C 1.040 175.875 174.600 0.392 0.000 1.207 162 S CA 0.059 58.443 58.200 0.307 0.000 1.002 162 S CB 1.766 65.061 63.200 0.159 0.000 0.998 162 S HN 0.831 nan 8.310 nan 0.000 0.542 163 A N 1.121 124.203 122.820 0.437 0.000 1.933 163 A HA 0.027 4.348 4.320 0.003 0.000 0.218 163 A C 2.119 179.845 177.584 0.236 0.000 1.175 163 A CA 1.562 53.854 52.037 0.425 0.000 0.628 163 A CB -1.313 17.889 19.000 0.337 0.000 0.814 163 A HN 0.792 nan 8.150 nan 0.000 0.444 164 V N 1.054 121.065 119.914 0.163 0.000 2.343 164 V HA -0.244 3.878 4.120 0.003 0.000 0.247 164 V C 2.515 178.649 176.094 0.067 0.000 1.051 164 V CA 2.206 64.565 62.300 0.097 0.000 1.036 164 V CB -0.911 30.955 31.823 0.071 0.000 0.654 164 V HN 0.697 nan 8.190 nan 0.000 0.451 165 N N -0.283 118.453 118.700 0.059 0.000 2.244 165 N HA -0.156 4.586 4.740 0.003 0.000 0.183 165 N C 1.925 177.439 175.510 0.008 0.000 1.016 165 N CA 1.253 54.308 53.050 0.009 0.000 0.866 165 N CB -0.122 38.339 38.487 -0.043 0.000 0.980 165 N HN 0.490 nan 8.380 nan 0.000 0.430 166 Q N 0.136 119.948 119.800 0.020 0.000 2.050 166 Q HA -0.084 4.257 4.340 0.003 0.000 0.202 166 Q C 2.119 178.180 176.000 0.103 0.000 0.980 166 Q CA 1.176 57.002 55.803 0.037 0.000 0.840 166 Q CB -0.406 28.335 28.738 0.005 0.000 0.898 166 Q HN 0.248 nan 8.270 nan 0.000 0.424 167 V N 1.519 121.477 119.914 0.073 0.000 2.332 167 V HA -0.263 3.859 4.120 0.003 0.000 0.248 167 V C 2.084 178.112 176.094 -0.110 0.000 1.055 167 V CA 1.961 64.270 62.300 0.014 0.000 1.038 167 V CB -0.528 31.317 31.823 0.037 0.000 0.651 167 V HN 0.382 nan 8.190 nan 0.000 0.450 168 E N -0.607 119.557 120.200 -0.060 0.000 2.051 168 E HA -0.253 4.099 4.350 0.003 0.000 0.192 168 E C 2.024 178.576 176.600 -0.080 0.000 0.991 168 E CA 1.708 58.048 56.400 -0.099 0.000 0.799 168 E CB -0.281 29.402 29.700 -0.029 0.000 0.748 168 E HN 0.664 nan 8.360 nan 0.000 0.449 169 F N 1.316 121.199 119.950 -0.113 0.000 2.134 169 F HA -0.174 4.355 4.527 0.003 0.000 0.299 169 F C 1.878 177.611 175.800 -0.113 0.000 1.097 169 F CA 1.208 59.157 58.000 -0.084 0.000 1.264 169 F CB 0.017 39.012 39.000 -0.009 0.000 1.001 169 F HN -0.087 nan 8.300 nan 0.000 0.479 170 L N 0.241 121.367 121.223 -0.162 0.000 2.093 170 L HA -0.189 4.152 4.340 0.003 0.000 0.208 170 L C 2.518 179.147 176.870 -0.402 0.000 1.085 170 L CA 1.772 56.519 54.840 -0.155 0.000 0.755 170 L CB -0.871 41.315 42.059 0.211 0.000 0.904 170 L HN 0.278 nan 8.230 nan 0.000 0.435 171 E N 0.112 119.932 120.200 -0.633 0.000 2.077 171 E HA -0.203 4.148 4.350 0.003 0.000 0.193 171 E C 2.194 178.489 176.600 -0.509 0.000 0.989 171 E CA 1.546 57.370 56.400 -0.961 0.000 0.800 171 E CB 0.120 29.142 29.700 -1.131 0.000 0.746 171 E HN 0.377 nan 8.360 nan 0.000 0.452 172 S N 0.887 116.333 115.700 -0.423 0.000 2.368 172 S HA -0.178 4.293 4.470 0.003 0.000 0.225 172 S C 1.860 176.235 174.600 -0.375 0.000 1.030 172 S CA 1.132 59.129 58.200 -0.338 0.000 0.999 172 S CB -0.385 62.644 63.200 -0.285 0.000 0.844 172 S HN 0.299 nan 8.310 nan 0.000 0.459 173 L N 0.907 121.828 121.223 -0.503 0.000 2.012 173 L HA -0.110 4.231 4.340 0.003 0.000 0.210 173 L C 2.037 178.703 176.870 -0.341 0.000 1.073 173 L CA 1.827 56.412 54.840 -0.426 0.000 0.748 173 L CB -1.040 40.754 42.059 -0.443 0.000 0.891 173 L HN 0.360 nan 8.230 nan 0.000 0.431 174 Y N -0.077 119.832 120.300 -0.652 0.000 2.151 174 Y HA -0.244 4.307 4.550 0.002 0.000 0.284 174 Y C 2.034 177.691 175.900 -0.405 0.000 1.166 174 Y CA 2.113 59.764 58.100 -0.749 0.000 1.163 174 Y CB -0.253 37.626 38.460 -0.968 0.000 0.974 174 Y HN 0.236 nan 8.280 nan 0.000 0.511 175 L N 0.531 121.581 121.223 -0.288 0.000 2.591 175 L HA -0.029 4.312 4.340 0.003 0.000 0.228 175 L C 0.275 177.011 176.870 -0.224 0.000 1.133 175 L CA 0.537 55.227 54.840 -0.250 0.000 0.880 175 L CB -0.396 41.578 42.059 -0.142 0.000 1.033 175 L HN 0.308 nan 8.230 nan 0.000 0.450 176 N N 0.322 118.883 118.700 -0.232 0.000 2.741 176 N HA -0.209 4.533 4.740 0.003 0.000 0.250 176 N C 0.598 176.028 175.510 -0.133 0.000 1.115 176 N CA 0.875 53.822 53.050 -0.172 0.000 0.724 176 N CB -1.112 37.288 38.487 -0.145 0.000 1.090 176 N HN 0.460 nan 8.380 nan 0.000 0.558 177 K N 0.151 120.462 120.400 -0.149 0.000 2.374 177 K HA 0.240 4.561 4.320 0.003 0.000 0.196 177 K C 0.937 177.488 176.600 -0.081 0.000 1.023 177 K CA 0.019 56.243 56.287 -0.105 0.000 1.103 177 K CB 0.478 32.913 32.500 -0.110 0.000 0.848 177 K HN 0.202 nan 8.250 nan 0.000 0.528 178 L N 1.114 122.261 121.223 -0.127 0.000 2.476 178 L HA 0.021 4.363 4.340 0.003 0.000 0.264 178 L C 0.507 177.426 176.870 0.082 0.000 1.224 178 L CA -0.041 54.757 54.840 -0.071 0.000 0.821 178 L CB 0.688 42.568 42.059 -0.298 0.000 1.101 178 L HN -0.057 nan 8.230 nan 0.000 0.488 179 S N 1.769 117.631 115.700 0.270 0.000 4.120 179 S HA 0.490 4.962 4.470 0.003 0.000 0.215 179 S C 0.016 174.830 174.600 0.357 0.000 1.347 179 S CA -0.297 58.066 58.200 0.272 0.000 0.889 179 S CB -0.478 62.878 63.200 0.260 0.000 1.585 179 S HN 0.621 nan 8.310 nan 0.000 0.447 180 A N 1.665 124.615 122.820 0.217 0.000 2.601 180 A HA 0.727 5.049 4.320 0.003 0.000 0.291 180 A C -0.026 177.609 177.584 0.085 0.000 1.075 180 A CA -0.945 51.205 52.037 0.188 0.000 0.671 180 A CB 0.443 19.552 19.000 0.183 0.000 1.277 180 A HN 0.570 nan 8.150 nan 0.000 0.417 181 S N 0.305 116.043 115.700 0.062 0.000 2.579 181 S HA 0.220 4.692 4.470 0.003 0.000 0.275 181 S C 0.975 175.576 174.600 0.001 0.000 1.345 181 S CA 0.546 58.762 58.200 0.027 0.000 1.031 181 S CB 0.963 64.176 63.200 0.022 0.000 0.892 181 S HN 0.989 nan 8.310 nan 0.000 0.529 182 K N 1.413 121.805 120.400 -0.013 0.000 2.097 182 K HA -0.161 4.160 4.320 0.003 0.000 0.206 182 K C 1.928 178.510 176.600 -0.030 0.000 1.049 182 K CA 1.743 58.010 56.287 -0.034 0.000 0.933 182 K CB -0.265 32.210 32.500 -0.041 0.000 0.717 182 K HN 0.811 nan 8.250 nan 0.000 0.442 183 E N 0.236 120.425 120.200 -0.018 0.000 2.058 183 E HA -0.198 4.153 4.350 0.003 0.000 0.194 183 E C 1.849 178.439 176.600 -0.017 0.000 0.997 183 E CA 1.334 57.724 56.400 -0.017 0.000 0.801 183 E CB -0.084 29.609 29.700 -0.012 0.000 0.746 183 E HN 0.365 nan 8.360 nan 0.000 0.450 184 N N 0.706 119.400 118.700 -0.011 0.000 2.244 184 N HA -0.131 4.611 4.740 0.003 0.000 0.183 184 N C 1.746 177.246 175.510 -0.015 0.000 1.016 184 N CA 0.880 53.924 53.050 -0.010 0.000 0.866 184 N CB -0.112 38.374 38.487 0.000 0.000 0.980 184 N HN 0.270 nan 8.380 nan 0.000 0.430 185 Q N 0.399 120.182 119.800 -0.028 0.000 2.084 185 Q HA -0.009 4.332 4.340 0.003 0.000 0.202 185 Q C 2.144 178.131 176.000 -0.022 0.000 0.978 185 Q CA 0.862 56.636 55.803 -0.048 0.000 0.844 185 Q CB -0.119 28.568 28.738 -0.085 0.000 0.898 185 Q HN 0.346 nan 8.270 nan 0.000 0.426 186 L N 0.223 121.433 121.223 -0.020 0.000 2.046 186 L HA -0.209 4.132 4.340 0.003 0.000 0.208 186 L C 2.312 179.195 176.870 0.023 0.000 1.077 186 L CA 0.965 55.805 54.840 0.001 0.000 0.747 186 L CB -0.397 41.656 42.059 -0.011 0.000 0.896 186 L HN 0.254 nan 8.230 nan 0.000 0.432 187 I N -0.868 119.704 120.570 0.004 0.000 2.163 187 I HA -0.287 3.885 4.170 0.003 0.000 0.243 187 I C 2.410 178.544 176.117 0.029 0.000 1.085 187 I CA 1.207 62.508 61.300 0.002 0.000 1.347 187 I CB -0.247 37.740 38.000 -0.020 0.000 1.044 187 I HN 0.015 nan 8.210 nan 0.000 0.408 188 V N 0.629 120.561 119.914 0.031 0.000 2.427 188 V HA -0.255 3.867 4.120 0.003 0.000 0.248 188 V C 2.382 178.524 176.094 0.080 0.000 1.051 188 V CA 1.681 64.007 62.300 0.044 0.000 1.048 188 V CB -0.655 31.182 31.823 0.023 0.000 0.666 188 V HN 0.372 nan 8.190 nan 0.000 0.456 189 K N -0.120 120.348 120.400 0.114 0.000 2.057 189 K HA -0.237 4.084 4.320 0.003 0.000 0.207 189 K C 2.246 179.005 176.600 0.265 0.000 1.049 189 K CA 1.764 58.189 56.287 0.231 0.000 0.931 189 K CB -0.175 32.463 32.500 0.230 0.000 0.714 189 K HN 0.505 nan 8.250 nan 0.000 0.440 190 E N 0.495 120.790 120.200 0.158 0.000 2.110 190 E HA -0.164 4.188 4.350 0.003 0.000 0.193 190 E C 1.780 178.402 176.600 0.038 0.000 0.988 190 E CA 0.836 57.293 56.400 0.095 0.000 0.804 190 E CB 0.004 29.742 29.700 0.064 0.000 0.745 190 E HN 0.322 nan 8.360 nan 0.000 0.458 191 A N 0.482 123.332 122.820 0.051 0.000 2.125 191 A HA -0.091 4.231 4.320 0.003 0.000 0.219 191 A C 1.903 179.494 177.584 0.011 0.000 1.156 191 A CA 0.751 52.811 52.037 0.039 0.000 0.671 191 A CB -0.260 18.775 19.000 0.058 0.000 0.794 191 A HN 0.270 nan 8.150 nan 0.000 0.459 192 L N -0.221 121.004 121.223 0.003 0.000 2.592 192 L HA 0.102 4.444 4.340 0.003 0.000 0.227 192 L C 0.040 176.800 176.870 -0.183 0.000 1.127 192 L CA -0.386 54.421 54.840 -0.055 0.000 0.884 192 L CB 0.206 42.235 42.059 -0.051 0.000 1.065 192 L HN 0.030 nan 8.230 nan 0.000 0.457 193 V N 1.010 120.764 119.914 -0.267 0.000 2.529 193 V HA -0.048 4.073 4.120 0.003 0.000 0.292 193 V C 1.426 177.418 176.094 -0.170 0.000 1.028 193 V CA 1.181 63.240 62.300 -0.400 0.000 1.074 193 V CB 0.890 32.509 31.823 -0.339 0.000 0.958 193 V HN 0.489 nan 8.190 nan 0.000 0.481 194 T N 0.824 115.304 114.554 -0.122 0.000 2.958 194 T HA 0.348 4.700 4.350 0.003 0.000 0.256 194 T C 0.261 174.979 174.700 0.029 0.000 0.983 194 T CA -0.214 61.884 62.100 -0.003 0.000 0.924 194 T CB 0.375 69.295 68.868 0.087 0.000 1.136 194 T HN 0.615 nan 8.240 nan 0.000 0.506 195 E N 0.316 120.528 120.200 0.021 0.000 2.331 195 E HA 0.710 5.062 4.350 0.003 0.000 0.275 195 E C -1.672 174.964 176.600 0.060 0.000 0.895 195 E CA -1.070 55.373 56.400 0.071 0.000 0.753 195 E CB 2.456 32.251 29.700 0.158 0.000 1.216 195 E HN 0.357 nan 8.360 nan 0.000 0.434 196 A N 1.551 124.413 122.820 0.071 0.000 2.437 196 A HA 0.857 5.179 4.320 0.003 0.000 0.293 196 A C -1.357 176.278 177.584 0.085 0.000 1.038 196 A CA -0.268 51.810 52.037 0.069 0.000 0.708 196 A CB 1.458 20.476 19.000 0.029 0.000 1.251 196 A HN 0.602 nan 8.150 nan 0.000 0.409 197 A N 2.887 125.778 122.820 0.118 0.000 2.569 197 A HA 0.905 5.227 4.320 0.003 0.000 0.290 197 A C -2.339 175.306 177.584 0.102 0.000 1.136 197 A CA -1.441 50.654 52.037 0.097 0.000 0.710 197 A CB 0.406 19.465 19.000 0.097 0.000 1.303 197 A HN 0.423 nan 8.150 nan 0.000 0.413 198 P HA -0.116 nan 4.420 nan 0.000 0.216 198 P C 0.375 177.729 177.300 0.091 0.000 1.153 198 P CA 1.601 64.744 63.100 0.072 0.000 0.858 198 P CB 0.300 32.033 31.700 0.054 0.000 0.789 199 E N -3.300 116.971 120.200 0.118 0.000 2.789 199 E HA 0.195 4.546 4.350 0.003 0.000 0.208 199 E C -0.845 175.885 176.600 0.216 0.000 0.988 199 E CA -0.248 56.233 56.400 0.135 0.000 1.092 199 E CB 0.269 30.038 29.700 0.114 0.000 1.066 199 E HN 0.217 nan 8.360 nan 0.000 0.465 200 Y N 0.763 121.098 120.300 0.059 0.000 2.323 200 Y HA 0.379 4.930 4.550 0.002 0.000 0.322 200 Y C -1.958 173.981 175.900 0.066 0.000 1.133 200 Y CA -1.115 57.025 58.100 0.065 0.000 1.093 200 Y CB 1.179 39.665 38.460 0.044 0.000 1.203 200 Y HN 0.026 nan 8.280 nan 0.000 0.427 201 L N 6.650 127.832 121.223 -0.068 0.000 2.436 201 L HA 0.828 5.169 4.340 0.003 0.000 0.268 201 L C -1.829 175.002 176.870 -0.066 0.000 0.974 201 L CA -0.713 54.130 54.840 0.005 0.000 0.826 201 L CB 2.018 44.129 42.059 0.087 0.000 1.291 201 L HN 0.378 nan 8.230 nan 0.000 0.406 202 V N 4.298 124.174 119.914 -0.062 0.000 2.495 202 V HA 0.509 4.631 4.120 0.003 0.000 0.298 202 V C -0.514 175.433 176.094 -0.245 0.000 1.031 202 V CA -0.617 61.632 62.300 -0.085 0.000 0.871 202 V CB 1.549 33.398 31.823 0.044 0.000 0.988 202 V HN 0.665 nan 8.190 nan 0.000 0.432 203 H N 3.163 121.930 119.070 -0.506 0.000 2.476 203 H HA 0.723 5.280 4.556 0.002 0.000 0.328 203 H C -0.152 174.797 175.328 -0.631 0.000 1.073 203 H CA -0.199 55.432 56.048 -0.695 0.000 1.229 203 H CB 2.149 31.078 29.762 -1.389 0.000 1.432 203 H HN 0.798 nan 8.280 nan 0.000 0.477 204 S N 2.824 118.369 115.700 -0.257 0.000 2.611 204 S HA 0.560 5.031 4.470 0.003 0.000 0.268 204 S C -1.307 173.291 174.600 -0.004 0.000 1.156 204 S CA -1.103 56.983 58.200 -0.189 0.000 0.817 204 S CB 3.239 66.425 63.200 -0.023 0.000 1.122 204 S HN 0.512 nan 8.310 nan 0.000 0.466 205 K N 1.101 121.544 120.400 0.072 0.000 2.550 205 K HA 0.593 4.915 4.320 0.003 0.000 0.252 205 K C -0.654 176.167 176.600 0.369 0.000 0.943 205 K CA -0.036 56.351 56.287 0.167 0.000 0.806 205 K CB 1.903 34.424 32.500 0.036 0.000 1.289 205 K HN 1.020 nan 8.250 nan 0.000 0.435 206 T N -0.088 114.692 114.554 0.377 0.000 2.918 206 T HA 0.849 5.201 4.350 0.003 0.000 0.283 206 T C 0.367 175.258 174.700 0.318 0.000 1.001 206 T CA -0.541 61.799 62.100 0.400 0.000 1.041 206 T CB 1.587 70.598 68.868 0.240 0.000 1.028 206 T HN 0.599 nan 8.240 nan 0.000 0.511 207 G N 0.087 109.139 108.800 0.420 0.000 2.690 207 G HA2 0.608 4.570 3.960 0.003 0.000 0.293 207 G HA3 0.608 4.570 3.960 0.003 0.000 0.293 207 G C -2.131 173.107 174.900 0.564 0.000 1.399 207 G CA -0.820 44.542 45.100 0.437 0.000 0.890 207 G HN 0.769 nan 8.290 nan 0.000 0.485 208 F N 1.436 121.559 119.950 0.289 0.000 2.722 208 F HA 0.448 4.977 4.527 0.003 0.000 0.336 208 F C 0.853 176.768 175.800 0.192 0.000 1.216 208 F CA -0.998 57.134 58.000 0.221 0.000 1.065 208 F CB 1.698 40.791 39.000 0.155 0.000 1.325 208 F HN 0.551 nan 8.300 nan 0.000 0.524 209 S N 3.066 118.813 115.700 0.079 0.000 2.461 209 S HA 0.593 5.064 4.470 0.003 0.000 0.228 209 S C 0.826 175.198 174.600 -0.380 0.000 1.005 209 S CA 0.474 58.622 58.200 -0.087 0.000 0.942 209 S CB -0.360 62.869 63.200 0.049 0.000 0.776 209 S HN 1.969 nan 8.310 nan 0.000 0.514 210 G N -0.232 108.068 108.800 -0.832 0.000 2.326 210 G HA2 0.229 4.190 3.960 0.003 0.000 0.413 210 G HA3 0.229 4.190 3.960 0.003 0.000 0.413 210 G C -1.306 173.442 174.900 -0.253 0.000 1.444 210 G CA -0.619 44.012 45.100 -0.782 0.000 1.002 210 G HN 0.490 nan 8.290 nan 0.000 0.649 211 V N 1.589 121.500 119.914 -0.004 0.000 2.408 211 V HA 0.613 4.734 4.120 0.003 0.000 0.267 211 V C 1.411 177.551 176.094 0.077 0.000 1.047 211 V CA 0.879 63.291 62.300 0.187 0.000 0.937 211 V CB 0.615 32.561 31.823 0.206 0.000 0.999 211 V HN 1.344 nan 8.190 nan 0.000 0.472 212 G N 4.005 112.854 108.800 0.082 0.000 2.606 212 G HA2 0.655 4.617 3.960 0.003 0.000 0.262 212 G HA3 0.655 4.617 3.960 0.003 0.000 0.262 212 G C 0.075 175.005 174.900 0.049 0.000 1.394 212 G CA 0.097 45.228 45.100 0.051 0.000 1.044 212 G HN 0.730 nan 8.290 nan 0.000 0.553 213 T N -3.210 111.367 114.554 0.038 0.000 2.948 213 T HA 0.384 4.736 4.350 0.003 0.000 0.285 213 T C 1.022 175.743 174.700 0.034 0.000 1.019 213 T CA -0.098 62.022 62.100 0.033 0.000 1.013 213 T CB 2.211 71.094 68.868 0.025 0.000 1.117 213 T HN 0.547 nan 8.240 nan 0.000 0.533 214 E N 0.247 120.464 120.200 0.029 0.000 2.130 214 E HA -0.200 4.151 4.350 0.003 0.000 0.196 214 E C 2.033 178.649 176.600 0.026 0.000 0.998 214 E CA 1.721 58.138 56.400 0.027 0.000 0.806 214 E CB -0.187 29.526 29.700 0.023 0.000 0.738 214 E HN 0.758 nan 8.360 nan 0.000 0.459 215 S N -0.561 115.153 115.700 0.024 0.000 2.470 215 S HA -0.057 4.415 4.470 0.003 0.000 0.225 215 S C 0.787 175.403 174.600 0.027 0.000 1.006 215 S CA 0.454 58.667 58.200 0.023 0.000 0.934 215 S CB 0.168 63.379 63.200 0.019 0.000 0.778 215 S HN 0.152 nan 8.310 nan 0.000 0.517 216 N N 2.323 121.041 118.700 0.030 0.000 2.750 216 N HA 0.432 5.174 4.740 0.003 0.000 0.253 216 N C -3.138 172.397 175.510 0.041 0.000 1.408 216 N CA -1.728 51.342 53.050 0.034 0.000 0.780 216 N CB 1.505 40.008 38.487 0.027 0.000 1.191 216 N HN 0.155 nan 8.380 nan 0.000 0.511 217 P HA 0.259 nan 4.420 nan 0.000 0.274 217 P C 0.506 177.846 177.300 0.066 0.000 1.237 217 P CA -0.109 63.024 63.100 0.055 0.000 0.793 217 P CB 0.952 32.681 31.700 0.048 0.000 0.977 218 G N -0.123 108.725 108.800 0.080 0.000 2.563 218 G HA2 0.459 4.420 3.960 0.003 0.000 0.283 218 G HA3 0.459 4.420 3.960 0.003 0.000 0.283 218 G C -0.956 173.999 174.900 0.092 0.000 1.309 218 G CA -0.479 44.675 45.100 0.091 0.000 1.022 218 G HN 0.487 nan 8.290 nan 0.000 0.501 219 V N -0.705 119.275 119.914 0.110 0.000 2.680 219 V HA 0.804 4.925 4.120 0.003 0.000 0.309 219 V C -0.229 175.955 176.094 0.149 0.000 1.052 219 V CA -0.284 62.018 62.300 0.003 0.000 0.908 219 V CB 1.535 33.302 31.823 -0.093 0.000 1.001 219 V HN 1.290 nan 8.190 nan 0.000 0.431 220 A N 5.427 128.279 122.820 0.053 0.000 2.365 220 A HA 0.918 5.239 4.320 0.003 0.000 0.318 220 A C -1.711 175.958 177.584 0.141 0.000 1.091 220 A CA -0.596 51.574 52.037 0.222 0.000 0.763 220 A CB 1.211 20.316 19.000 0.176 0.000 1.248 220 A HN 0.905 nan 8.150 nan 0.000 0.442 221 W N -0.025 121.466 121.300 0.319 0.000 2.864 221 W HA 0.650 5.311 4.660 0.002 0.000 0.343 221 W C -1.131 175.708 176.519 0.533 0.000 1.109 221 W CA -0.020 57.564 57.345 0.400 0.000 1.192 221 W CB 1.876 31.528 29.460 0.320 0.000 1.426 221 W HN 0.718 nan 8.180 nan 0.000 0.529 222 W N 4.271 125.997 121.300 0.711 0.000 2.968 222 W HA 0.620 5.281 4.660 0.003 0.000 0.337 222 W C -1.566 175.318 176.519 0.608 0.000 1.060 222 W CA -1.557 56.111 57.345 0.537 0.000 1.240 222 W CB 1.047 30.751 29.460 0.406 0.000 1.370 222 W HN 0.299 nan 8.180 nan 0.000 0.459 223 V N 4.213 124.225 119.914 0.162 0.000 2.962 223 V HA 1.090 5.211 4.120 0.003 0.000 0.313 223 V C -0.160 175.432 176.094 -0.837 0.000 1.099 223 V CA -0.149 61.993 62.300 -0.264 0.000 0.971 223 V CB 1.295 33.097 31.823 -0.035 0.000 1.028 223 V HN 1.256 nan 8.190 nan 0.000 0.430 224 G N 1.630 109.638 108.800 -1.321 0.000 2.367 224 G HA2 0.509 4.470 3.960 0.003 0.000 0.272 224 G HA3 0.509 4.470 3.960 0.003 0.000 0.272 224 G C -1.904 172.562 174.900 -0.723 0.000 1.271 224 G CA -0.031 44.449 45.100 -1.032 0.000 0.893 224 G HN 2.238 nan 8.290 nan 0.000 0.485 225 W N -0.954 120.118 121.300 -0.379 0.000 3.167 225 W HA 0.763 5.424 4.660 0.002 0.000 0.324 225 W C -1.442 175.055 176.519 -0.037 0.000 1.230 225 W CA -1.441 55.773 57.345 -0.218 0.000 1.184 225 W CB 1.356 30.545 29.460 -0.452 0.000 1.414 225 W HN 0.525 nan 8.180 nan 0.000 0.551 226 V N 2.291 122.313 119.914 0.179 0.000 2.448 226 V HA 0.337 4.459 4.120 0.003 0.000 0.295 226 V C -0.519 175.569 176.094 -0.010 0.000 1.025 226 V CA -0.937 61.367 62.300 0.007 0.000 0.859 226 V CB 1.389 33.176 31.823 -0.060 0.000 0.988 226 V HN 0.628 nan 8.190 nan 0.000 0.431 227 E N 3.973 124.145 120.200 -0.047 0.000 2.081 227 E HA 0.391 4.743 4.350 0.003 0.000 0.276 227 E C -0.526 176.003 176.600 -0.118 0.000 0.950 227 E CA -0.458 55.931 56.400 -0.018 0.000 0.776 227 E CB 1.677 31.447 29.700 0.117 0.000 1.094 227 E HN 0.490 nan 8.360 nan 0.000 0.402 228 K N 4.499 124.888 120.400 -0.019 0.000 2.450 228 K HA 0.146 4.467 4.320 0.003 0.000 0.257 228 K C -0.307 176.366 176.600 0.122 0.000 0.953 228 K CA -0.115 56.218 56.287 0.076 0.000 0.844 228 K CB 0.738 33.357 32.500 0.197 0.000 1.103 228 K HN 0.602 nan 8.250 nan 0.000 0.429 229 E N 0.311 120.585 120.200 0.123 0.000 3.289 229 E HA -0.339 4.013 4.350 0.003 0.000 0.386 229 E C 0.173 176.812 176.600 0.066 0.000 1.526 229 E CA 2.267 58.723 56.400 0.094 0.000 1.519 229 E CB -1.081 28.677 29.700 0.096 0.000 1.657 229 E HN 0.802 nan 8.360 nan 0.000 0.479 230 T N -1.009 113.574 114.554 0.048 0.000 3.145 230 T HA 0.349 4.701 4.350 0.003 0.000 0.255 230 T C 0.029 174.724 174.700 -0.008 0.000 1.039 230 T CA 0.360 62.475 62.100 0.026 0.000 0.928 230 T CB 0.386 69.267 68.868 0.022 0.000 1.029 230 T HN 0.242 nan 8.240 nan 0.000 0.554 231 E N 0.759 120.946 120.200 -0.022 0.000 2.222 231 E HA 0.639 4.990 4.350 0.003 0.000 0.267 231 E C -1.306 175.162 176.600 -0.220 0.000 0.963 231 E CA -1.003 55.312 56.400 -0.142 0.000 0.837 231 E CB 2.019 31.622 29.700 -0.162 0.000 1.183 231 E HN 0.103 nan 8.360 nan 0.000 0.403 232 V N 3.872 123.515 119.914 -0.451 0.000 2.735 232 V HA 0.570 4.692 4.120 0.003 0.000 0.310 232 V C -1.785 173.802 176.094 -0.846 0.000 1.061 232 V CA -0.513 61.441 62.300 -0.577 0.000 0.913 232 V CB 1.123 32.475 31.823 -0.785 0.000 1.005 232 V HN 0.679 nan 8.190 nan 0.000 0.428 233 Y N 5.543 125.564 120.300 -0.465 0.000 2.361 233 Y HA 0.632 5.183 4.550 0.002 0.000 0.337 233 Y C -0.419 175.243 175.900 -0.398 0.000 0.965 233 Y CA -0.650 57.270 58.100 -0.300 0.000 1.091 233 Y CB 1.806 40.228 38.460 -0.064 0.000 1.182 233 Y HN 0.567 nan 8.280 nan 0.000 0.450 234 F N 4.667 124.693 119.950 0.126 0.000 2.399 234 F HA 0.597 5.126 4.527 0.002 0.000 0.334 234 F C -0.257 175.645 175.800 0.170 0.000 1.097 234 F CA -0.980 57.075 58.000 0.090 0.000 1.076 234 F CB 0.891 39.859 39.000 -0.053 0.000 1.162 234 F HN 0.344 nan 8.300 nan 0.000 0.495 235 F N 0.622 120.680 119.950 0.180 0.000 2.613 235 F HA 0.941 5.469 4.527 0.002 0.000 0.310 235 F C -1.361 174.518 175.800 0.133 0.000 1.085 235 F CA -1.637 56.391 58.000 0.047 0.000 0.945 235 F CB 1.498 40.526 39.000 0.047 0.000 1.298 235 F HN 0.590 nan 8.300 nan 0.000 0.455 236 A N 2.702 125.736 122.820 0.356 0.000 2.437 236 A HA 0.711 5.033 4.320 0.003 0.000 0.293 236 A C -2.398 175.613 177.584 0.711 0.000 1.038 236 A CA -0.472 51.852 52.037 0.478 0.000 0.708 236 A CB 0.961 20.184 19.000 0.372 0.000 1.251 236 A HN 1.019 nan 8.150 nan 0.000 0.409 237 F N 3.277 123.655 119.950 0.712 0.000 2.520 237 F HA 0.716 5.245 4.527 0.002 0.000 0.322 237 F C -0.406 175.605 175.800 0.351 0.000 1.103 237 F CA -0.451 57.921 58.000 0.621 0.000 0.926 237 F CB 1.915 41.299 39.000 0.639 0.000 1.154 237 F HN 0.778 nan 8.300 nan 0.000 0.453 238 N N 5.340 123.637 118.700 -0.672 0.000 2.416 238 N HA 0.712 5.453 4.740 0.003 0.000 0.276 238 N C -1.588 173.314 175.510 -1.013 0.000 1.261 238 N CA -0.903 51.598 53.050 -0.915 0.000 0.790 238 N CB 2.032 39.607 38.487 -1.520 0.000 1.554 238 N HN 0.760 nan 8.380 nan 0.000 0.481 239 M N -1.522 117.697 119.600 -0.636 0.000 2.578 239 M HA 0.584 5.066 4.480 0.003 0.000 0.276 239 M C -1.942 174.207 176.300 -0.251 0.000 1.245 239 M CA -0.868 54.219 55.300 -0.354 0.000 0.871 239 M CB 2.072 34.651 32.600 -0.036 0.000 1.722 239 M HN 0.181 nan 8.290 nan 0.000 0.473 240 D N 2.411 122.716 120.400 -0.158 0.000 2.350 240 D HA 0.505 5.146 4.640 0.003 0.000 0.249 240 D C -1.070 175.234 176.300 0.008 0.000 1.119 240 D CA 0.234 54.192 54.000 -0.070 0.000 0.886 240 D CB 1.811 42.591 40.800 -0.034 0.000 1.195 240 D HN 0.684 nan 8.370 nan 0.000 0.437 241 I N 1.391 121.993 120.570 0.054 0.000 2.447 241 I HA 0.183 4.355 4.170 0.003 0.000 0.287 241 I C -0.808 175.372 176.117 0.105 0.000 1.023 241 I CA -0.540 60.816 61.300 0.094 0.000 1.083 241 I CB 1.219 39.314 38.000 0.158 0.000 1.245 241 I HN 0.191 nan 8.210 nan 0.000 0.434 242 D N 4.427 124.872 120.400 0.076 0.000 2.582 242 D HA 0.218 4.859 4.640 0.003 0.000 0.246 242 D C -0.592 175.743 176.300 0.057 0.000 1.334 242 D CA -0.214 53.826 54.000 0.066 0.000 0.805 242 D CB 0.148 40.976 40.800 0.047 0.000 1.087 242 D HN 0.304 nan 8.370 nan 0.000 0.499 243 N N 0.888 119.623 118.700 0.059 0.000 2.537 243 N HA 0.021 4.763 4.740 0.003 0.000 0.281 243 N C 0.221 175.751 175.510 0.033 0.000 1.097 243 N CA -0.238 52.835 53.050 0.039 0.000 0.964 243 N CB 2.128 40.626 38.487 0.018 0.000 1.588 243 N HN 0.053 nan 8.380 nan 0.000 0.511 244 E N 1.671 121.896 120.200 0.042 0.000 2.160 244 E HA -0.191 4.160 4.350 0.003 0.000 0.195 244 E C 1.055 177.631 176.600 -0.040 0.000 0.991 244 E CA 1.954 58.371 56.400 0.028 0.000 0.810 244 E CB 0.198 29.927 29.700 0.050 0.000 0.742 244 E HN 0.621 nan 8.360 nan 0.000 0.466 245 S N -0.104 115.577 115.700 -0.032 0.000 2.474 245 S HA -0.060 4.412 4.470 0.003 0.000 0.235 245 S C 1.555 176.110 174.600 -0.075 0.000 0.997 245 S CA 0.572 58.740 58.200 -0.053 0.000 0.949 245 S CB -0.033 63.144 63.200 -0.038 0.000 0.766 245 S HN 0.187 nan 8.310 nan 0.000 0.517 246 K N 0.320 120.678 120.400 -0.070 0.000 2.444 246 K HA 0.235 4.557 4.320 0.003 0.000 0.193 246 K C 1.542 178.068 176.600 -0.123 0.000 1.024 246 K CA 0.005 56.246 56.287 -0.077 0.000 1.077 246 K CB -0.226 32.252 32.500 -0.036 0.000 0.833 246 K HN 0.300 nan 8.250 nan 0.000 0.517 247 L N 2.387 123.499 121.223 -0.185 0.000 2.043 247 L HA -0.122 4.219 4.340 0.003 0.000 0.212 247 L C -1.179 175.544 176.870 -0.245 0.000 1.075 247 L CA 1.933 56.603 54.840 -0.284 0.000 0.752 247 L CB -0.923 40.862 42.059 -0.458 0.000 0.891 247 L HN 0.031 nan 8.230 nan 0.000 0.432 248 P HA -0.101 nan 4.420 nan 0.000 0.228 248 P C 1.852 178.982 177.300 -0.282 0.000 1.151 248 P CA 0.986 63.936 63.100 -0.251 0.000 0.770 248 P CB -0.055 31.518 31.700 -0.212 0.000 0.786 249 L N -0.109 120.973 121.223 -0.234 0.000 2.265 249 L HA -0.139 4.203 4.340 0.003 0.000 0.215 249 L C 2.625 179.255 176.870 -0.401 0.000 1.117 249 L CA 1.105 55.784 54.840 -0.267 0.000 0.782 249 L CB -0.747 41.219 42.059 -0.155 0.000 0.914 249 L HN 0.092 nan 8.230 nan 0.000 0.441 250 R N 0.536 120.850 120.500 -0.310 0.000 2.193 250 R HA -0.161 4.180 4.340 0.003 0.000 0.229 250 R C 1.716 177.648 176.300 -0.614 0.000 1.110 250 R CA 1.228 57.111 56.100 -0.363 0.000 0.988 250 R CB -0.236 30.078 30.300 0.023 0.000 0.871 250 R HN 0.347 nan 8.270 nan 0.000 0.458 251 K N 0.637 120.640 120.400 -0.662 0.000 2.287 251 K HA 0.057 4.378 4.320 0.003 0.000 0.199 251 K C 2.250 178.490 176.600 -0.600 0.000 1.061 251 K CA 0.892 56.655 56.287 -0.873 0.000 0.976 251 K CB 0.414 32.255 32.500 -1.099 0.000 0.898 251 K HN 0.259 nan 8.250 nan 0.000 0.492 252 S N 1.251 116.646 115.700 -0.508 0.000 2.387 252 S HA -0.051 4.420 4.470 0.003 0.000 0.226 252 S C 2.062 176.384 174.600 -0.464 0.000 1.026 252 S CA 0.603 58.557 58.200 -0.409 0.000 0.972 252 S CB -0.426 62.583 63.200 -0.318 0.000 0.814 252 S HN 0.125 nan 8.310 nan 0.000 0.477 253 I N 2.598 122.809 120.570 -0.597 0.000 2.142 253 I HA -0.051 4.120 4.170 0.003 0.000 0.240 253 I C -0.750 174.885 176.117 -0.804 0.000 1.078 253 I CA 0.990 61.877 61.300 -0.690 0.000 1.343 253 I CB -1.283 36.241 38.000 -0.794 0.000 1.046 253 I HN 0.244 nan 8.210 nan 0.000 0.405 254 P HA -0.142 nan 4.420 nan 0.000 0.216 254 P C 1.646 178.524 177.300 -0.703 0.000 1.150 254 P CA 1.643 64.063 63.100 -1.134 0.000 0.837 254 P CB -0.205 31.059 31.700 -0.728 0.000 0.786 255 T N -0.216 114.080 114.554 -0.429 0.000 2.708 255 T HA -0.143 4.209 4.350 0.003 0.000 0.266 255 T C 1.683 176.200 174.700 -0.304 0.000 1.037 255 T CA 1.459 63.389 62.100 -0.283 0.000 1.146 255 T CB -0.514 68.227 68.868 -0.212 0.000 0.865 255 T HN 0.241 nan 8.240 nan 0.000 0.435 256 K N 0.527 120.721 120.400 -0.344 0.000 2.057 256 K HA 0.013 4.334 4.320 0.003 0.000 0.207 256 K C 2.219 178.628 176.600 -0.317 0.000 1.049 256 K CA 1.190 57.303 56.287 -0.290 0.000 0.931 256 K CB -0.321 32.011 32.500 -0.281 0.000 0.714 256 K HN 0.327 nan 8.250 nan 0.000 0.440 257 I N 0.836 121.124 120.570 -0.472 0.000 2.179 257 I HA -0.291 3.880 4.170 0.003 0.000 0.242 257 I C 2.414 178.314 176.117 -0.362 0.000 1.088 257 I CA 1.322 62.292 61.300 -0.550 0.000 1.357 257 I CB -0.203 37.250 38.000 -0.911 0.000 1.051 257 I HN 0.193 nan 8.210 nan 0.000 0.409 258 M N -0.132 119.278 119.600 -0.318 0.000 2.213 258 M HA -0.221 4.261 4.480 0.003 0.000 0.263 258 M C 2.249 178.456 176.300 -0.156 0.000 1.062 258 M CA 1.602 56.785 55.300 -0.195 0.000 1.105 258 M CB -0.429 32.055 32.600 -0.193 0.000 1.385 258 M HN 0.234 nan 8.290 nan 0.000 0.417 259 E N 0.433 120.536 120.200 -0.160 0.000 2.072 259 E HA -0.180 4.172 4.350 0.003 0.000 0.191 259 E C 1.991 178.543 176.600 -0.080 0.000 0.985 259 E CA 1.686 58.017 56.400 -0.115 0.000 0.801 259 E CB 0.104 29.730 29.700 -0.124 0.000 0.750 259 E HN 0.495 nan 8.360 nan 0.000 0.452 260 S N 0.290 115.942 115.700 -0.081 0.000 2.419 260 S HA -0.121 4.350 4.470 0.003 0.000 0.233 260 S C 1.590 176.209 174.600 0.031 0.000 1.016 260 S CA 0.882 59.072 58.200 -0.016 0.000 0.974 260 S CB -0.105 63.096 63.200 0.001 0.000 0.786 260 S HN 0.216 nan 8.310 nan 0.000 0.492 261 E N 0.923 121.132 120.200 0.016 0.000 2.502 261 E HA 0.172 4.523 4.350 0.003 0.000 0.194 261 E C 1.427 178.033 176.600 0.010 0.000 1.062 261 E CA 0.576 57.009 56.400 0.054 0.000 0.867 261 E CB -0.203 29.530 29.700 0.056 0.000 0.888 261 E HN 0.766 nan 8.360 nan 0.000 0.510 262 G N 1.326 110.116 108.800 -0.017 0.000 2.159 262 G HA2 -0.305 3.657 3.960 0.003 0.000 0.256 262 G HA3 -0.305 3.657 3.960 0.003 0.000 0.256 262 G C 1.030 175.910 174.900 -0.034 0.000 0.977 262 G CA 0.508 45.600 45.100 -0.013 0.000 0.652 262 G HN 0.355 nan 8.290 nan 0.000 0.531 263 I N 0.299 120.809 120.570 -0.100 0.000 2.333 263 I HA -0.051 4.121 4.170 0.003 0.000 0.246 263 I C 2.616 178.751 176.117 0.030 0.000 1.106 263 I CA 0.723 61.949 61.300 -0.123 0.000 1.411 263 I CB -0.311 37.482 38.000 -0.346 0.000 1.082 263 I HN 0.156 nan 8.210 nan 0.000 0.420 264 I N 0.799 121.352 120.570 -0.028 0.000 2.163 264 I HA -0.092 4.080 4.170 0.003 0.000 0.240 264 I C 1.752 177.779 176.117 -0.151 0.000 1.081 264 I CA 1.321 62.572 61.300 -0.083 0.000 1.353 264 I CB -1.938 35.995 38.000 -0.111 0.000 1.054 264 I HN 0.184 nan 8.210 nan 0.000 0.407 265 G N -1.204 107.540 108.800 -0.094 0.000 2.849 265 G HA2 0.622 4.583 3.960 0.003 0.000 0.174 265 G HA3 0.622 4.583 3.960 0.003 0.000 0.174 265 G C -0.323 174.553 174.900 -0.040 0.000 1.370 265 G CA 0.201 45.249 45.100 -0.086 0.000 1.040 265 G HN 0.544 nan 8.290 nan 0.000 0.582 266 G N 0.000 108.783 108.800 -0.029 0.000 5.446 266 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 266 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 266 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925