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_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX 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 EGIIG 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 0.000 174.609 174.600 0.015 0.000 1.055 21 S CA 0.000 58.205 58.200 0.008 0.000 1.107 21 S CB 0.000 63.204 63.200 0.006 0.000 0.593 22 I N 3.668 124.246 120.570 0.013 0.000 2.692 22 I HA 0.700 4.880 4.170 0.017 0.000 0.293 22 I C -0.586 175.531 176.117 0.002 0.000 1.200 22 I CA -0.180 61.130 61.300 0.016 0.000 1.036 22 I CB 2.256 40.271 38.000 0.026 0.000 1.258 22 I HN 0.887 nan 8.210 nan 0.000 0.421 23 T N 1.707 116.255 114.554 -0.011 0.000 2.932 23 T HA 0.512 4.872 4.350 0.017 0.000 0.289 23 T C -0.664 173.993 174.700 -0.072 0.000 1.039 23 T CA -0.744 61.332 62.100 -0.039 0.000 1.024 23 T CB 1.903 70.741 68.868 -0.050 0.000 1.090 23 T HN 0.645 nan 8.240 nan 0.000 0.496 24 E N 1.083 121.230 120.200 -0.087 0.000 2.156 24 E HA 0.280 4.640 4.350 0.017 0.000 0.279 24 E C -0.868 175.612 176.600 -0.200 0.000 0.965 24 E CA -0.724 55.608 56.400 -0.113 0.000 0.789 24 E CB 0.672 30.334 29.700 -0.064 0.000 1.098 24 E HN 0.574 nan 8.360 nan 0.000 0.397 25 N N 3.144 121.634 118.700 -0.349 0.000 2.621 25 N HA 0.049 4.799 4.740 0.017 0.000 0.237 25 N C 0.274 175.594 175.510 -0.316 0.000 0.997 25 N CA -0.130 52.616 53.050 -0.507 0.000 0.918 25 N CB 1.181 38.956 38.487 -1.185 0.000 1.122 25 N HN 0.549 nan 8.380 nan 0.000 0.510 26 T N -0.940 113.527 114.554 -0.144 0.000 3.055 26 T HA -0.121 4.239 4.350 0.017 0.000 0.265 26 T C 1.835 176.558 174.700 0.039 0.000 1.111 26 T CA 1.105 63.186 62.100 -0.031 0.000 1.118 26 T CB -0.188 68.668 68.868 -0.019 0.000 0.909 26 T HN 0.370 nan 8.240 nan 0.000 0.501 27 S N 0.161 115.868 115.700 0.013 0.000 2.419 27 S HA -0.130 4.351 4.470 0.017 0.000 0.233 27 S C 1.589 176.375 174.600 0.310 0.000 1.016 27 S CA 0.410 58.681 58.200 0.118 0.000 0.974 27 S CB -0.971 62.286 63.200 0.096 0.000 0.786 27 S HN 0.644 nan 8.310 nan 0.000 0.492 28 W N 2.680 124.069 121.300 0.148 0.000 2.525 28 W HA 0.224 4.895 4.660 0.018 0.000 0.259 28 W C 1.847 178.558 176.519 0.320 0.000 1.253 28 W CA -0.357 57.123 57.345 0.224 0.000 1.262 28 W CB -1.321 28.318 29.460 0.297 0.000 1.122 28 W HN 0.381 nan 8.180 nan 0.000 0.607 29 N N 0.524 119.486 118.700 0.437 0.000 2.364 29 N HA -0.137 4.614 4.740 0.017 0.000 0.183 29 N C 1.488 177.217 175.510 0.365 0.000 1.022 29 N CA 1.038 54.292 53.050 0.340 0.000 0.883 29 N CB -0.292 38.263 38.487 0.114 0.000 0.965 29 N HN 0.294 nan 8.380 nan 0.000 0.438 30 K N 0.822 121.388 120.400 0.276 0.000 2.147 30 K HA -0.073 4.257 4.320 0.017 0.000 0.205 30 K C 1.273 177.976 176.600 0.172 0.000 1.049 30 K CA 0.727 57.127 56.287 0.188 0.000 0.936 30 K CB 0.094 32.675 32.500 0.136 0.000 0.722 30 K HN 0.172 nan 8.250 nan 0.000 0.446 31 E N -0.014 120.299 120.200 0.188 0.000 2.347 31 E HA -0.101 4.259 4.350 0.017 0.000 0.196 31 E C 1.330 177.897 176.600 -0.054 0.000 1.008 31 E CA 0.901 57.296 56.400 -0.008 0.000 0.852 31 E CB 0.010 29.609 29.700 -0.168 0.000 0.783 31 E HN 0.335 nan 8.360 nan 0.000 0.505 32 F N -0.001 119.980 119.950 0.051 0.000 2.746 32 F HA 0.106 4.644 4.527 0.017 0.000 0.297 32 F C 2.301 178.124 175.800 0.038 0.000 1.113 32 F CA 0.098 58.133 58.000 0.060 0.000 1.367 32 F CB 0.222 39.281 39.000 0.097 0.000 1.111 32 F HN -0.141 nan 8.300 nan 0.000 0.590 33 S N 0.284 116.105 115.700 0.201 0.000 2.371 33 S HA -0.092 4.388 4.470 0.017 0.000 0.224 33 S C 2.423 177.066 174.600 0.072 0.000 1.029 33 S CA 1.017 59.291 58.200 0.123 0.000 0.978 33 S CB -0.486 62.772 63.200 0.098 0.000 0.833 33 S HN 0.340 nan 8.310 nan 0.000 0.466 34 A N 1.456 124.302 122.820 0.044 0.000 1.933 34 A HA -0.059 4.271 4.320 0.017 0.000 0.218 34 A C 1.758 179.350 177.584 0.013 0.000 1.175 34 A CA 1.135 53.181 52.037 0.016 0.000 0.628 34 A CB -0.190 18.805 19.000 -0.008 0.000 0.814 34 A HN 0.326 nan 8.150 nan 0.000 0.444 35 E N -1.148 119.062 120.200 0.016 0.000 2.465 35 E HA 0.372 4.733 4.350 0.017 0.000 0.195 35 E C 0.475 177.102 176.600 0.044 0.000 1.028 35 E CA 0.454 56.862 56.400 0.014 0.000 0.899 35 E CB 0.017 29.709 29.700 -0.013 0.000 1.032 35 E HN 0.700 nan 8.360 nan 0.000 0.468 36 A N 0.684 123.544 122.820 0.067 0.000 2.560 36 A HA -0.185 4.146 4.320 0.017 0.000 0.299 36 A C 0.350 177.994 177.584 0.100 0.000 1.484 36 A CA 0.478 52.561 52.037 0.078 0.000 0.749 36 A CB -2.195 16.834 19.000 0.048 0.000 1.072 36 A HN 0.074 nan 8.150 nan 0.000 0.426 37 V N 1.627 121.642 119.914 0.169 0.000 2.465 37 V HA 0.295 4.426 4.120 0.017 0.000 0.279 37 V C 0.450 176.680 176.094 0.227 0.000 1.045 37 V CA -0.737 61.693 62.300 0.216 0.000 0.938 37 V CB 1.522 33.523 31.823 0.296 0.000 0.986 37 V HN 0.620 nan 8.190 nan 0.000 0.467 38 N N 3.975 122.743 118.700 0.113 0.000 2.462 38 N HA 0.657 5.407 4.740 0.017 0.000 0.242 38 N C 0.157 175.656 175.510 -0.018 0.000 1.010 38 N CA 0.180 53.239 53.050 0.015 0.000 0.939 38 N CB 1.846 40.330 38.487 -0.006 0.000 1.127 38 N HN 0.962 nan 8.380 nan 0.000 0.509 39 G N -0.478 108.273 108.800 -0.081 0.000 2.548 39 G HA2 0.528 4.499 3.960 0.017 0.000 0.301 39 G HA3 0.528 4.499 3.960 0.017 0.000 0.301 39 G C -1.804 172.977 174.900 -0.199 0.000 1.349 39 G CA -0.337 44.677 45.100 -0.142 0.000 0.792 39 G HN 0.321 nan 8.290 nan 0.000 0.481 40 V N -0.208 119.584 119.914 -0.202 0.000 2.888 40 V HA 0.802 4.932 4.120 0.017 0.000 0.309 40 V C -1.836 174.405 176.094 0.245 0.000 1.114 40 V CA -0.945 61.373 62.300 0.030 0.000 0.940 40 V CB 1.834 33.661 31.823 0.007 0.000 1.021 40 V HN 0.865 nan 8.190 nan 0.000 0.426 41 F N 5.646 125.835 119.950 0.398 0.000 2.507 41 F HA 0.807 5.343 4.527 0.016 0.000 0.325 41 F C -0.850 175.214 175.800 0.440 0.000 1.116 41 F CA -0.611 57.692 58.000 0.505 0.000 0.930 41 F CB 2.000 41.334 39.000 0.557 0.000 1.146 41 F HN 0.359 nan 8.300 nan 0.000 0.447 42 V N 6.900 126.741 119.914 -0.121 0.000 2.487 42 V HA 0.497 4.628 4.120 0.017 0.000 0.298 42 V C -1.174 174.689 176.094 -0.386 0.000 1.028 42 V CA -0.726 61.516 62.300 -0.096 0.000 0.860 42 V CB 1.636 33.502 31.823 0.071 0.000 0.991 42 V HN 0.604 nan 8.190 nan 0.000 0.427 43 L N 5.881 126.998 121.223 -0.178 0.000 2.409 43 L HA 0.797 5.147 4.340 0.017 0.000 0.272 43 L C -0.941 176.033 176.870 0.175 0.000 0.980 43 L CA 0.141 54.944 54.840 -0.061 0.000 0.826 43 L CB 1.640 43.667 42.059 -0.053 0.000 1.268 43 L HN 0.774 nan 8.230 nan 0.000 0.407 44 c N 4.170 122.910 118.600 0.233 0.000 2.364 44 c HA 0.487 5.068 4.570 0.017 0.000 0.324 44 c C -0.206 174.032 174.090 0.247 0.000 1.234 44 c CA -1.141 55.331 56.329 0.237 0.000 1.417 44 c CB 1.216 43.863 42.510 0.229 0.000 2.101 44 c HN 0.826 nan 8.230 nan 0.000 0.466 45 K N 2.349 122.860 120.400 0.184 0.000 2.258 45 K HA 0.415 4.745 4.320 0.017 0.000 0.284 45 K C 0.728 177.288 176.600 -0.067 0.000 1.051 45 K CA 0.303 56.577 56.287 -0.021 0.000 0.923 45 K CB 0.431 32.966 32.500 0.058 0.000 1.046 45 K HN 0.904 nan 8.250 nan 0.000 0.474 46 S N 0.914 116.498 115.700 -0.194 0.000 1.616 46 S HA -0.255 4.225 4.470 0.017 0.000 0.237 46 S C -0.094 174.569 174.600 0.105 0.000 0.811 46 S CA 1.678 59.826 58.200 -0.087 0.000 1.381 46 S CB -1.504 61.656 63.200 -0.066 0.000 1.728 46 S HN 0.983 nan 8.310 nan 0.000 0.522 47 S N -0.244 115.532 115.700 0.126 0.000 2.643 47 S HA 0.649 5.130 4.470 0.017 0.000 0.270 47 S C 0.452 175.070 174.600 0.029 0.000 1.166 47 S CA 0.306 58.547 58.200 0.068 0.000 0.815 47 S CB 1.356 64.554 63.200 -0.003 0.000 1.139 47 S HN 0.979 nan 8.310 nan 0.000 0.472 48 S N 0.036 115.681 115.700 -0.091 0.000 2.603 48 S HA 0.085 4.566 4.470 0.017 0.000 0.229 48 S C 0.943 175.530 174.600 -0.022 0.000 0.972 48 S CA 0.147 58.309 58.200 -0.063 0.000 0.935 48 S CB -0.663 62.461 63.200 -0.127 0.000 0.769 48 S HN 0.688 nan 8.310 nan 0.000 0.536 49 K N 1.121 121.512 120.400 -0.014 0.000 2.459 49 K HA 0.162 4.492 4.320 0.017 0.000 0.193 49 K C 0.476 177.085 176.600 0.015 0.000 1.030 49 K CA 0.377 56.662 56.287 -0.003 0.000 1.026 49 K CB 0.129 32.624 32.500 -0.008 0.000 0.809 49 K HN 0.304 nan 8.250 nan 0.000 0.504 50 S N 1.010 116.729 115.700 0.032 0.000 2.389 50 S HA 0.276 4.756 4.470 0.017 0.000 0.201 50 S C -0.950 173.696 174.600 0.076 0.000 1.422 50 S CA -0.818 57.410 58.200 0.048 0.000 1.216 50 S CB 0.016 63.246 63.200 0.049 0.000 1.130 50 S HN 0.149 nan 8.310 nan 0.000 0.465 51 c N 2.959 121.600 118.600 0.068 0.000 2.529 51 c HA 1.007 5.588 4.570 0.017 0.000 0.329 51 c C 0.521 174.659 174.090 0.079 0.000 1.194 51 c CA -0.457 55.927 56.329 0.091 0.000 1.779 51 c CB 0.978 43.532 42.510 0.074 0.000 2.322 51 c HN 0.931 nan 8.230 nan 0.000 0.500 52 A N 1.173 124.065 122.820 0.120 0.000 2.454 52 A HA 0.936 5.267 4.320 0.017 0.000 0.302 52 A C -0.629 177.055 177.584 0.166 0.000 1.079 52 A CA -0.325 51.745 52.037 0.055 0.000 0.731 52 A CB 1.863 20.833 19.000 -0.050 0.000 1.299 52 A HN 0.853 nan 8.150 nan 0.000 0.413 53 T N -0.427 114.172 114.554 0.075 0.000 2.889 53 T HA 0.343 4.703 4.350 0.017 0.000 0.315 53 T C 0.514 175.323 174.700 0.181 0.000 1.291 53 T CA -0.038 62.217 62.100 0.259 0.000 1.028 53 T CB 1.059 70.031 68.868 0.174 0.000 1.235 53 T HN 0.843 nan 8.240 nan 0.000 0.491 54 N N 1.864 120.816 118.700 0.419 0.000 2.409 54 N HA 0.004 4.754 4.740 0.017 0.000 0.179 54 N C -0.182 175.374 175.510 0.077 0.000 1.032 54 N CA 0.602 53.810 53.050 0.263 0.000 0.898 54 N CB 0.222 38.939 38.487 0.383 0.000 0.971 54 N HN 0.601 nan 8.380 nan 0.000 0.441 55 D N -0.082 120.361 120.400 0.072 0.000 2.319 55 D HA 0.213 4.863 4.640 0.017 0.000 0.237 55 D C 0.790 177.109 176.300 0.031 0.000 1.353 55 D CA -0.430 53.578 54.000 0.013 0.000 0.992 55 D CB 0.778 41.555 40.800 -0.039 0.000 1.368 55 D HN -0.086 nan 8.370 nan 0.000 0.564 56 L N 2.029 123.263 121.223 0.019 0.000 2.131 56 L HA -0.100 4.250 4.340 0.017 0.000 0.210 56 L C 2.415 179.299 176.870 0.023 0.000 1.092 56 L CA 1.578 56.431 54.840 0.022 0.000 0.759 56 L CB -0.190 41.874 42.059 0.008 0.000 0.903 56 L HN 0.437 nan 8.230 nan 0.000 0.435 57 A N -0.166 122.663 122.820 0.014 0.000 1.897 57 A HA -0.188 4.143 4.320 0.017 0.000 0.215 57 A C 2.431 180.032 177.584 0.028 0.000 1.181 57 A CA 1.321 53.367 52.037 0.014 0.000 0.620 57 A CB -0.428 18.576 19.000 0.005 0.000 0.821 57 A HN 0.316 nan 8.150 nan 0.000 0.443 58 R N -0.441 120.080 120.500 0.036 0.000 2.193 58 R HA 0.063 4.413 4.340 0.017 0.000 0.213 58 R C 2.119 178.477 176.300 0.097 0.000 1.055 58 R CA 0.986 57.127 56.100 0.069 0.000 0.995 58 R CB -0.296 30.031 30.300 0.044 0.000 0.893 58 R HN 0.430 nan 8.270 nan 0.000 0.459 59 A N -0.197 122.671 122.820 0.081 0.000 1.978 59 A HA -0.113 4.218 4.320 0.017 0.000 0.220 59 A C 1.894 179.542 177.584 0.108 0.000 1.170 59 A CA 1.856 53.954 52.037 0.103 0.000 0.636 59 A CB -0.176 18.879 19.000 0.091 0.000 0.810 59 A HN 0.330 nan 8.150 nan 0.000 0.448 60 S N -0.878 114.867 115.700 0.076 0.000 2.540 60 S HA 0.147 4.627 4.470 0.017 0.000 0.218 60 S C 0.513 175.136 174.600 0.038 0.000 0.977 60 S CA -0.276 57.959 58.200 0.059 0.000 0.918 60 S CB 0.114 63.334 63.200 0.034 0.000 0.806 60 S HN 0.508 nan 8.310 nan 0.000 0.496 61 K N 2.325 122.747 120.400 0.037 0.000 2.326 61 K HA 0.173 4.503 4.320 0.017 0.000 0.275 61 K C -0.209 176.302 176.600 -0.148 0.000 1.018 61 K CA 0.308 56.544 56.287 -0.084 0.000 0.962 61 K CB 0.550 32.990 32.500 -0.101 0.000 0.953 61 K HN 0.317 nan 8.250 nan 0.000 0.475 62 E N 2.386 122.421 120.200 -0.274 0.000 2.175 62 E HA 0.239 4.599 4.350 0.017 0.000 0.278 62 E C -1.102 175.292 176.600 -0.344 0.000 0.969 62 E CA -0.471 55.844 56.400 -0.142 0.000 0.796 62 E CB 0.957 30.630 29.700 -0.044 0.000 1.104 62 E HN 0.342 nan 8.360 nan 0.000 0.395 63 Y N 0.607 121.039 120.300 0.220 0.000 2.602 63 Y HA 0.304 4.864 4.550 0.017 0.000 0.342 63 Y C 0.144 176.256 175.900 0.354 0.000 1.029 63 Y CA -1.163 57.077 58.100 0.234 0.000 1.080 63 Y CB 1.103 39.652 38.460 0.147 0.000 1.284 63 Y HN 0.334 nan 8.280 nan 0.000 0.485 64 L N 4.255 125.751 121.223 0.454 0.000 2.578 64 L HA -0.031 4.319 4.340 0.017 0.000 0.279 64 L C -1.439 175.774 176.870 0.572 0.000 1.227 64 L CA -0.838 54.237 54.840 0.393 0.000 0.900 64 L CB 0.446 42.674 42.059 0.281 0.000 1.144 64 L HN 0.523 nan 8.230 nan 0.000 0.496 65 P HA -0.093 nan 4.420 nan 0.000 0.222 65 P C 0.790 178.219 177.300 0.215 0.000 1.153 65 P CA 1.156 64.372 63.100 0.193 0.000 0.798 65 P CB 0.160 32.013 31.700 0.254 0.000 0.796 66 A N -0.127 122.904 122.820 0.351 0.000 5.695 66 A HA -0.295 4.035 4.320 0.017 0.000 0.297 66 A C 1.855 179.667 177.584 0.380 0.000 1.947 66 A CA 1.891 54.138 52.037 0.351 0.000 0.717 66 A CB -2.317 16.888 19.000 0.341 0.000 1.252 66 A HN 0.184 nan 8.150 nan 0.000 0.378 67 S N 0.345 116.214 115.700 0.282 0.000 2.555 67 S HA 0.017 4.498 4.470 0.017 0.000 0.230 67 S C 1.859 176.470 174.600 0.019 0.000 0.978 67 S CA 1.789 60.085 58.200 0.159 0.000 0.934 67 S CB -0.755 62.527 63.200 0.136 0.000 0.766 67 S HN 1.615 nan 8.310 nan 0.000 0.533 68 T N -0.381 114.183 114.554 0.015 0.000 2.977 68 T HA -0.023 4.338 4.350 0.017 0.000 0.271 68 T C 0.623 175.256 174.700 -0.112 0.000 1.105 68 T CA 0.296 62.340 62.100 -0.094 0.000 1.116 68 T CB -0.564 68.140 68.868 -0.273 0.000 0.878 68 T HN 0.233 nan 8.240 nan 0.000 0.509 72 P HA -0.114 nan 4.420 nan 0.000 0.217 72 P C 1.045 178.089 177.300 -0.427 0.000 1.150 72 P CA 1.807 64.704 63.100 -0.339 0.000 0.832 72 P CB -0.112 31.115 31.700 -0.788 0.000 0.787 73 N N 0.536 118.753 118.700 -0.804 0.000 2.120 73 N HA -0.124 4.626 4.740 0.017 0.000 0.188 73 N C 1.836 177.285 175.510 -0.101 0.000 1.024 73 N CA 1.670 54.438 53.050 -0.470 0.000 0.852 73 N CB -0.883 37.288 38.487 -0.526 0.000 1.003 73 N HN 0.004 nan 8.380 nan 0.000 0.424 74 A N 0.618 123.440 122.820 0.003 0.000 1.902 74 A HA -0.056 4.274 4.320 0.017 0.000 0.217 74 A C 2.380 179.968 177.584 0.007 0.000 1.181 74 A CA 1.051 53.158 52.037 0.117 0.000 0.623 74 A CB -0.676 18.412 19.000 0.146 0.000 0.818 74 A HN 0.355 nan 8.150 nan 0.000 0.443 75 I N -0.384 120.174 120.570 -0.021 0.000 2.226 75 I HA -0.258 3.922 4.170 0.017 0.000 0.245 75 I C 2.270 178.348 176.117 -0.064 0.000 1.100 75 I CA 1.361 62.657 61.300 -0.006 0.000 1.374 75 I CB -0.357 37.663 38.000 0.033 0.000 1.057 75 I HN 0.290 nan 8.210 nan 0.000 0.413 76 I N 0.744 121.238 120.570 -0.127 0.000 2.252 76 I HA -0.190 3.991 4.170 0.017 0.000 0.245 76 I C 2.702 178.663 176.117 -0.260 0.000 1.102 76 I CA 1.517 62.592 61.300 -0.375 0.000 1.385 76 I CB -0.892 36.900 38.000 -0.347 0.000 1.064 76 I HN 0.258 nan 8.210 nan 0.000 0.414 77 G N 1.150 109.871 108.800 -0.131 0.000 2.440 77 G HA2 -0.210 3.760 3.960 0.017 0.000 0.218 77 G HA3 -0.210 3.760 3.960 0.017 0.000 0.218 77 G C 1.716 176.577 174.900 -0.064 0.000 1.154 77 G CA 0.646 45.698 45.100 -0.079 0.000 0.767 77 G HN 0.260 nan 8.290 nan 0.000 0.552 78 L N -0.086 121.104 121.223 -0.055 0.000 2.027 78 L HA -0.008 4.342 4.340 0.017 0.000 0.206 78 L C 2.961 179.801 176.870 -0.050 0.000 1.074 78 L CA 0.943 55.760 54.840 -0.038 0.000 0.745 78 L CB -0.288 41.756 42.059 -0.024 0.000 0.898 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 E N -0.082 120.063 120.200 -0.092 0.000 2.085 79 E HA -0.200 4.160 4.350 0.017 0.000 0.194 79 E C 2.190 178.769 176.600 -0.035 0.000 0.994 79 E CA 1.989 58.346 56.400 -0.072 0.000 0.801 79 E CB -0.313 29.273 29.700 -0.190 0.000 0.743 79 E HN 0.568 nan 8.360 nan 0.000 0.453 80 T N -3.290 111.216 114.554 -0.080 0.000 3.113 80 T HA 0.200 4.560 4.350 0.017 0.000 0.256 80 T C 1.506 176.206 174.700 0.001 0.000 1.131 80 T CA 0.896 62.992 62.100 -0.007 0.000 1.074 80 T CB 0.242 69.102 68.868 -0.014 0.000 0.944 80 T HN 0.250 nan 8.240 nan 0.000 0.516 81 G N 0.390 109.182 108.800 -0.013 0.000 2.179 81 G HA2 -0.309 3.661 3.960 0.017 0.000 0.260 81 G HA3 -0.309 3.661 3.960 0.017 0.000 0.260 81 G C 0.892 175.786 174.900 -0.010 0.000 0.977 81 G CA 0.227 45.322 45.100 -0.008 0.000 0.641 81 G HN 0.508 nan 8.290 nan 0.000 0.533 82 V N 0.438 120.346 119.914 -0.009 0.000 2.343 82 V HA 0.048 4.178 4.120 0.017 0.000 0.247 82 V C 1.705 177.800 176.094 0.001 0.000 1.051 82 V CA 1.944 64.244 62.300 -0.001 0.000 1.036 82 V CB -0.184 31.639 31.823 0.001 0.000 0.654 82 V HN 0.515 nan 8.190 nan 0.000 0.451 83 I N 0.422 120.993 120.570 0.001 0.000 2.315 83 I HA 0.171 4.351 4.170 0.017 0.000 0.291 83 I C 1.272 177.372 176.117 -0.028 0.000 1.006 83 I CA -0.010 61.294 61.300 0.008 0.000 1.265 83 I CB 1.329 39.364 38.000 0.058 0.000 1.387 83 I HN 0.039 nan 8.210 nan 0.000 0.475 84 K N 5.286 125.650 120.400 -0.060 0.000 2.026 84 K HA -0.144 4.187 4.320 0.017 0.000 0.208 84 K C 0.229 176.801 176.600 -0.047 0.000 1.048 84 K CA 1.626 57.882 56.287 -0.052 0.000 0.929 84 K CB 0.217 32.679 32.500 -0.063 0.000 0.713 84 K HN 0.904 nan 8.250 nan 0.000 0.439 85 N N -2.302 116.362 118.700 -0.061 0.000 3.395 85 N HA -0.104 4.646 4.740 0.017 0.000 0.293 85 N C -0.239 175.209 175.510 -0.104 0.000 1.489 85 N CA -0.472 52.530 53.050 -0.079 0.000 0.871 85 N CB 0.250 38.684 38.487 -0.087 0.000 1.649 85 N HN -0.046 nan 8.380 nan 0.000 0.501 86 E N -0.932 119.149 120.200 -0.198 0.000 2.418 86 E HA -0.153 4.208 4.350 0.017 0.000 0.197 86 E C -0.204 176.293 176.600 -0.172 0.000 1.026 86 E CA 1.164 57.444 56.400 -0.201 0.000 0.862 86 E CB -0.425 29.108 29.700 -0.279 0.000 0.799 86 E HN 0.608 nan 8.360 nan 0.000 0.518 87 H N 0.641 119.705 119.070 -0.010 0.000 2.549 87 H HA 0.205 4.768 4.556 0.012 0.000 0.279 87 H C 0.226 175.513 175.328 -0.068 0.000 1.018 87 H CA -0.248 55.786 56.048 -0.022 0.000 1.175 87 H CB 0.024 29.774 29.762 -0.019 0.000 1.485 87 H HN 0.296 nan 8.280 nan 0.000 0.543 88 Q N 1.366 121.143 119.800 -0.038 0.000 2.300 88 Q HA 0.162 4.513 4.340 0.017 0.000 0.280 88 Q C -0.640 175.183 176.000 -0.295 0.000 1.033 88 Q CA -0.045 55.626 55.803 -0.221 0.000 0.903 88 Q CB 0.708 29.214 28.738 -0.387 0.000 1.195 88 Q HN 0.004 nan 8.270 nan 0.000 0.386 89 V N 5.635 125.373 119.914 -0.292 0.000 2.394 89 V HA 0.274 4.404 4.120 0.017 0.000 0.282 89 V C -0.669 175.216 176.094 -0.348 0.000 1.031 89 V CA -0.452 61.731 62.300 -0.196 0.000 0.881 89 V CB 0.878 32.670 31.823 -0.051 0.000 0.982 89 V HN 0.627 nan 8.190 nan 0.000 0.451 90 F N 4.708 124.669 119.950 0.018 0.000 2.368 90 F HA 0.410 4.947 4.527 0.016 0.000 0.362 90 F C 0.883 176.722 175.800 0.065 0.000 1.137 90 F CA -0.623 57.386 58.000 0.015 0.000 1.161 90 F CB 0.611 39.597 39.000 -0.023 0.000 1.265 90 F HN 0.253 nan 8.300 nan 0.000 0.530 91 K N 2.441 122.943 120.400 0.171 0.000 2.298 91 K HA 0.010 4.341 4.320 0.017 0.000 0.280 91 K C -0.472 176.289 176.600 0.268 0.000 1.032 91 K CA -0.458 55.937 56.287 0.180 0.000 0.958 91 K CB 0.962 33.520 32.500 0.097 0.000 0.978 91 K HN 0.602 nan 8.250 nan 0.000 0.472 92 W N 4.398 125.748 121.300 0.084 0.000 2.238 92 W HA 0.024 4.694 4.660 0.017 0.000 0.321 92 W C 0.590 177.147 176.519 0.063 0.000 1.293 92 W CA -0.659 56.735 57.345 0.082 0.000 1.204 92 W CB 0.495 30.008 29.460 0.088 0.000 1.167 92 W HN 0.653 nan 8.180 nan 0.000 0.553 93 D N 2.292 122.542 120.400 -0.251 0.000 2.340 93 D HA 0.122 4.773 4.640 0.017 0.000 0.220 93 D C 1.624 177.487 176.300 -0.729 0.000 1.039 93 D CA 0.551 54.339 54.000 -0.353 0.000 0.866 93 D CB -0.260 40.454 40.800 -0.142 0.000 0.913 93 D HN 0.733 nan 8.370 nan 0.000 0.523 94 G N -0.129 107.610 108.800 -1.769 0.000 2.179 94 G HA2 -0.264 3.707 3.960 0.017 0.000 0.260 94 G HA3 -0.264 3.707 3.960 0.017 0.000 0.260 94 G C 0.164 174.487 174.900 -0.963 0.000 0.977 94 G CA 0.109 44.088 45.100 -1.868 0.000 0.641 94 G HN 0.334 nan 8.290 nan 0.000 0.533 95 K N 0.743 120.848 120.400 -0.490 0.000 2.098 95 K HA 0.519 4.849 4.320 0.017 0.000 0.261 95 K C -2.494 174.333 176.600 0.379 0.000 0.987 95 K CA -2.210 54.088 56.287 0.019 0.000 0.916 95 K CB 0.939 33.453 32.500 0.023 0.000 1.039 95 K HN 0.022 nan 8.250 nan 0.000 0.455 96 P HA 0.129 nan 4.420 nan 0.000 0.265 96 P C -0.396 177.080 177.300 0.293 0.000 1.193 96 P CA 0.206 63.486 63.100 0.300 0.000 0.765 96 P CB 0.567 32.370 31.700 0.172 0.000 0.823 97 R N 1.623 122.280 120.500 0.262 0.000 2.873 97 R HA 0.626 4.977 4.340 0.017 0.000 0.264 97 R C 1.159 177.531 176.300 0.120 0.000 1.026 97 R CA -0.845 55.406 56.100 0.251 0.000 1.002 97 R CB 1.232 31.731 30.300 0.331 0.000 1.174 97 R HN 0.357 nan 8.270 nan 0.000 0.488 98 A N 1.353 124.254 122.820 0.135 0.000 2.067 98 A HA 0.043 4.374 4.320 0.017 0.000 0.219 98 A C 0.570 177.951 177.584 -0.339 0.000 1.158 98 A CA 1.143 53.146 52.037 -0.056 0.000 0.661 98 A CB -0.022 19.001 19.000 0.039 0.000 0.801 98 A HN 0.478 nan 8.150 nan 0.000 0.452 99 M N -1.789 117.417 119.600 -0.657 0.000 2.326 99 M HA 0.306 4.796 4.480 0.017 0.000 0.306 99 M C 0.305 176.308 176.300 -0.495 0.000 1.054 99 M CA -0.581 54.250 55.300 -0.781 0.000 0.922 99 M CB 2.243 33.938 32.600 -1.508 0.000 1.632 99 M HN -0.064 nan 8.290 nan 0.000 0.436 100 K N 1.109 121.318 120.400 -0.317 0.000 2.152 100 K HA -0.134 4.196 4.320 0.017 0.000 0.206 100 K C 1.608 178.069 176.600 -0.232 0.000 1.048 100 K CA 1.882 58.032 56.287 -0.227 0.000 0.933 100 K CB 0.121 32.527 32.500 -0.157 0.000 0.721 100 K HN 0.594 nan 8.250 nan 0.000 0.447 101 Q N -1.366 118.283 119.800 -0.251 0.000 2.364 101 Q HA -0.161 4.189 4.340 0.017 0.000 0.209 101 Q C 0.842 176.859 176.000 0.028 0.000 0.977 101 Q CA 0.894 56.620 55.803 -0.127 0.000 0.885 101 Q CB 0.002 28.675 28.738 -0.108 0.000 0.941 101 Q HN 0.447 nan 8.270 nan 0.000 0.464 102 W N 0.811 122.016 121.300 -0.159 0.000 3.197 102 W HA 0.121 4.791 4.660 0.017 0.000 0.274 102 W C 0.184 176.448 176.519 -0.425 0.000 1.297 102 W CA -0.195 57.037 57.345 -0.188 0.000 1.662 102 W CB 0.087 29.483 29.460 -0.107 0.000 1.106 102 W HN 0.063 nan 8.180 nan 0.000 0.663 103 E N 2.089 122.013 120.200 -0.460 0.000 2.110 103 E HA 0.213 4.574 4.350 0.017 0.000 0.300 103 E C 0.300 176.168 176.600 -1.220 0.000 1.278 103 E CA 0.046 55.608 56.400 -1.397 0.000 1.365 103 E CB -0.272 28.695 29.700 -1.222 0.000 1.283 103 E HN 0.199 nan 8.360 nan 0.000 0.490 104 R N -0.368 119.740 120.500 -0.655 0.000 2.765 104 R HA 0.244 4.594 4.340 0.017 0.000 0.277 104 R C -1.601 174.773 176.300 0.124 0.000 1.028 104 R CA -1.088 54.967 56.100 -0.074 0.000 0.860 104 R CB 0.427 30.701 30.300 -0.045 0.000 1.270 104 R HN -0.146 nan 8.270 nan 0.000 0.484 105 D N 1.237 121.762 120.400 0.209 0.000 2.443 105 D HA 0.329 4.979 4.640 0.017 0.000 0.239 105 D C -0.261 176.130 176.300 0.151 0.000 1.136 105 D CA 0.399 54.517 54.000 0.196 0.000 0.879 105 D CB 0.709 41.605 40.800 0.160 0.000 1.195 105 D HN 0.318 nan 8.370 nan 0.000 0.443 106 L N 0.898 122.233 121.223 0.186 0.000 2.409 106 L HA 0.358 4.708 4.340 0.017 0.000 0.262 106 L C 0.741 177.763 176.870 0.253 0.000 0.992 106 L CA -0.896 54.053 54.840 0.182 0.000 0.817 106 L CB 2.237 44.387 42.059 0.152 0.000 1.350 106 L HN 0.393 nan 8.230 nan 0.000 0.411 107 T N -1.539 113.139 114.554 0.206 0.000 2.770 107 T HA 0.211 4.571 4.350 0.017 0.000 0.281 107 T C 0.922 175.818 174.700 0.326 0.000 0.981 107 T CA -0.554 61.687 62.100 0.235 0.000 0.955 107 T CB 0.941 69.905 68.868 0.160 0.000 1.060 107 T HN 0.458 nan 8.240 nan 0.000 0.531 108 L N 0.475 121.908 121.223 0.349 0.000 1.989 108 L HA 0.003 4.353 4.340 0.017 0.000 0.211 108 L C 2.934 179.919 176.870 0.191 0.000 1.071 108 L CA 2.015 57.049 54.840 0.323 0.000 0.749 108 L CB -1.027 41.197 42.059 0.274 0.000 0.890 108 L HN 0.866 nan 8.230 nan 0.000 0.431 109 R N -0.796 119.794 120.500 0.149 0.000 2.083 109 R HA -0.143 4.207 4.340 0.017 0.000 0.237 109 R C 2.177 178.535 176.300 0.097 0.000 1.137 109 R CA 1.585 57.748 56.100 0.105 0.000 0.951 109 R CB -0.888 29.463 30.300 0.085 0.000 0.851 109 R HN 0.544 nan 8.270 nan 0.000 0.434 110 G N -0.122 108.744 108.800 0.110 0.000 2.418 110 G HA2 -0.272 3.698 3.960 0.017 0.000 0.217 110 G HA3 -0.272 3.698 3.960 0.017 0.000 0.217 110 G C 1.532 176.485 174.900 0.088 0.000 1.158 110 G CA 0.761 45.919 45.100 0.096 0.000 0.771 110 G HN 0.499 nan 8.290 nan 0.000 0.545 111 A N 0.545 123.420 122.820 0.092 0.000 1.933 111 A HA 0.089 4.420 4.320 0.017 0.000 0.218 111 A C 2.395 180.029 177.584 0.083 0.000 1.175 111 A CA 1.178 53.248 52.037 0.054 0.000 0.628 111 A CB -0.297 18.674 19.000 -0.048 0.000 0.814 111 A HN 0.391 nan 8.150 nan 0.000 0.444 112 I N -0.639 119.989 120.570 0.097 0.000 2.202 112 I HA -0.257 3.923 4.170 0.017 0.000 0.242 112 I C 2.702 178.807 176.117 -0.020 0.000 1.091 112 I CA 1.214 62.489 61.300 -0.042 0.000 1.368 112 I CB -0.340 37.647 38.000 -0.022 0.000 1.058 112 I HN 0.366 nan 8.210 nan 0.000 0.410 113 Q N 0.215 120.034 119.800 0.032 0.000 2.167 113 Q HA -0.112 4.238 4.340 0.017 0.000 0.202 113 Q C 2.198 178.247 176.000 0.081 0.000 0.970 113 Q CA 1.711 57.544 55.803 0.051 0.000 0.855 113 Q CB -0.154 28.615 28.738 0.052 0.000 0.911 113 Q HN 0.597 nan 8.270 nan 0.000 0.438 114 V N -3.065 116.910 119.914 0.102 0.000 3.649 114 V HA 0.171 4.302 4.120 0.017 0.000 0.275 114 V C 0.447 176.696 176.094 0.258 0.000 1.281 114 V CA 0.177 62.590 62.300 0.188 0.000 1.143 114 V CB 0.011 31.975 31.823 0.235 0.000 0.892 114 V HN 0.157 nan 8.190 nan 0.000 0.441 115 S N 0.582 116.337 115.700 0.092 0.000 3.711 115 S HA -0.161 4.319 4.470 0.017 0.000 0.374 115 S C 0.620 175.079 174.600 -0.234 0.000 0.969 115 S CA 0.498 58.712 58.200 0.023 0.000 1.198 115 S CB -1.770 61.536 63.200 0.176 0.000 0.903 115 S HN 1.801 nan 8.310 nan 0.000 0.493 116 A N 0.889 123.407 122.820 -0.504 0.000 2.797 116 A HA 0.526 4.856 4.320 0.017 0.000 0.296 116 A C 1.374 178.487 177.584 -0.785 0.000 1.580 116 A CA -0.118 51.196 52.037 -1.205 0.000 1.277 116 A CB -0.121 18.486 19.000 -0.653 0.000 1.101 116 A HN 0.568 nan 8.150 nan 0.000 0.562 117 V N 3.782 123.094 119.914 -1.003 0.000 2.282 117 V HA -0.194 3.937 4.120 0.017 0.000 0.249 117 V C -0.080 175.921 176.094 -0.156 0.000 1.057 117 V CA 2.729 64.827 62.300 -0.337 0.000 1.032 117 V CB -1.244 30.451 31.823 -0.213 0.000 0.645 117 V HN 0.702 nan 8.190 nan 0.000 0.447 118 P HA -0.071 nan 4.420 nan 0.000 0.220 118 P C 1.869 179.143 177.300 -0.044 0.000 1.148 118 P CA 1.126 64.199 63.100 -0.045 0.000 0.803 118 P CB -0.073 31.643 31.700 0.028 0.000 0.782 119 V N -1.043 118.786 119.914 -0.140 0.000 2.343 119 V HA -0.200 3.930 4.120 0.017 0.000 0.247 119 V C 2.310 178.190 176.094 -0.358 0.000 1.051 119 V CA 1.773 63.907 62.300 -0.276 0.000 1.036 119 V CB -1.381 30.155 31.823 -0.478 0.000 0.654 119 V HN -0.051 nan 8.190 nan 0.000 0.451 120 F N -0.047 119.786 119.950 -0.195 0.000 2.367 120 F HA -0.070 4.467 4.527 0.015 0.000 0.298 120 F C 2.529 178.372 175.800 0.072 0.000 1.094 120 F CA 1.043 58.970 58.000 -0.121 0.000 1.409 120 F CB -0.337 38.562 39.000 -0.169 0.000 1.064 120 F HN 0.140 nan 8.300 nan 0.000 0.528 121 Q N -0.351 119.625 119.800 0.293 0.000 2.084 121 Q HA -0.272 4.078 4.340 0.017 0.000 0.202 121 Q C 2.132 178.235 176.000 0.171 0.000 0.978 121 Q CA 1.646 57.631 55.803 0.303 0.000 0.844 121 Q CB -0.269 28.566 28.738 0.161 0.000 0.898 121 Q HN 0.301 nan 8.270 nan 0.000 0.426 122 Q N 0.959 120.805 119.800 0.077 0.000 2.119 122 Q HA -0.100 4.250 4.340 0.017 0.000 0.201 122 Q C 1.724 177.746 176.000 0.036 0.000 0.972 122 Q CA 1.280 57.115 55.803 0.054 0.000 0.847 122 Q CB -0.134 28.628 28.738 0.040 0.000 0.903 122 Q HN 0.397 nan 8.270 nan 0.000 0.433 123 I N 0.200 120.748 120.570 -0.037 0.000 2.163 123 I HA -0.312 3.868 4.170 0.017 0.000 0.243 123 I C 2.210 178.350 176.117 0.038 0.000 1.085 123 I CA 1.169 62.437 61.300 -0.054 0.000 1.347 123 I CB -0.518 37.338 38.000 -0.241 0.000 1.044 123 I HN 0.308 nan 8.210 nan 0.000 0.408 124 A N 0.782 123.669 122.820 0.112 0.000 1.902 124 A HA -0.218 4.113 4.320 0.017 0.000 0.217 124 A C 2.371 180.072 177.584 0.194 0.000 1.181 124 A CA 1.574 53.735 52.037 0.207 0.000 0.623 124 A CB -0.590 18.629 19.000 0.366 0.000 0.818 124 A HN 0.329 nan 8.150 nan 0.000 0.443 125 R N -0.278 120.320 120.500 0.164 0.000 2.091 125 R HA -0.142 4.208 4.340 0.017 0.000 0.238 125 R C 2.093 178.450 176.300 0.095 0.000 1.136 125 R CA 1.659 57.836 56.100 0.128 0.000 0.959 125 R CB -0.330 30.031 30.300 0.102 0.000 0.856 125 R HN 0.684 nan 8.270 nan 0.000 0.437 126 E N 0.115 120.361 120.200 0.076 0.000 2.107 126 E HA -0.119 4.242 4.350 0.017 0.000 0.191 126 E C 2.070 178.704 176.600 0.057 0.000 0.982 126 E CA 1.055 57.489 56.400 0.056 0.000 0.809 126 E CB 0.070 29.795 29.700 0.042 0.000 0.756 126 E HN 0.096 nan 8.360 nan 0.000 0.459 127 V N 0.575 120.529 119.914 0.065 0.000 2.261 127 V HA -0.133 3.998 4.120 0.017 0.000 0.246 127 V C 1.221 177.363 176.094 0.081 0.000 1.047 127 V CA 1.469 63.809 62.300 0.066 0.000 1.015 127 V CB -1.123 30.743 31.823 0.071 0.000 0.642 127 V HN 0.544 nan 8.190 nan 0.000 0.446 128 G N -0.702 108.159 108.800 0.100 0.000 2.758 128 G HA2 -0.241 3.729 3.960 0.017 0.000 0.686 128 G HA3 -0.241 3.729 3.960 0.017 0.000 0.686 128 G C 0.360 175.309 174.900 0.082 0.000 1.389 128 G CA 0.244 45.397 45.100 0.090 0.000 0.845 128 G HN 0.368 nan 8.290 nan 0.000 0.572 129 E N -0.726 119.508 120.200 0.057 0.000 2.077 129 E HA -0.098 4.262 4.350 0.017 0.000 0.193 129 E C 2.644 179.242 176.600 -0.003 0.000 0.989 129 E CA 1.893 58.303 56.400 0.015 0.000 0.800 129 E CB -0.118 29.582 29.700 0.001 0.000 0.746 129 E HN 0.496 nan 8.360 nan 0.000 0.452 130 V N 1.217 121.135 119.914 0.007 0.000 2.255 130 V HA -0.274 3.856 4.120 0.017 0.000 0.247 130 V C 2.490 178.585 176.094 0.001 0.000 1.051 130 V CA 2.220 64.517 62.300 -0.005 0.000 1.018 130 V CB -0.537 31.285 31.823 -0.003 0.000 0.641 130 V HN 0.275 nan 8.190 nan 0.000 0.445 131 R N -0.993 119.533 120.500 0.043 0.000 2.092 131 R HA -0.134 4.216 4.340 0.017 0.000 0.231 131 R C 2.242 178.634 176.300 0.154 0.000 1.119 131 R CA 1.672 57.834 56.100 0.104 0.000 0.970 131 R CB -0.413 29.987 30.300 0.167 0.000 0.864 131 R HN 0.395 nan 8.270 nan 0.000 0.440 132 M N 0.992 120.653 119.600 0.102 0.000 2.086 132 M HA -0.192 4.298 4.480 0.017 0.000 0.261 132 M C 2.187 178.495 176.300 0.014 0.000 1.067 132 M CA 1.762 57.117 55.300 0.091 0.000 1.116 132 M CB -0.178 32.468 32.600 0.077 0.000 1.348 132 M HN -0.089 nan 8.290 nan 0.000 0.407 133 Q N 0.258 120.032 119.800 -0.044 0.000 2.084 133 Q HA -0.228 4.122 4.340 0.017 0.000 0.202 133 Q C 2.059 178.007 176.000 -0.086 0.000 0.978 133 Q CA 2.382 58.139 55.803 -0.077 0.000 0.844 133 Q CB -0.356 28.334 28.738 -0.079 0.000 0.898 133 Q HN 0.615 nan 8.270 nan 0.000 0.426 134 K N -1.185 119.149 120.400 -0.110 0.000 2.032 134 K HA -0.218 4.113 4.320 0.017 0.000 0.209 134 K C 1.846 178.245 176.600 -0.335 0.000 1.048 134 K CA 1.689 57.843 56.287 -0.223 0.000 0.927 134 K CB -0.334 31.991 32.500 -0.291 0.000 0.712 134 K HN 0.315 nan 8.250 nan 0.000 0.441 135 Y N 1.047 121.189 120.300 -0.263 0.000 2.242 135 Y HA -0.102 4.459 4.550 0.018 0.000 0.291 135 Y C 2.055 177.575 175.900 -0.632 0.000 1.137 135 Y CA 0.982 58.750 58.100 -0.554 0.000 1.181 135 Y CB 0.003 38.092 38.460 -0.618 0.000 0.989 135 Y HN 0.013 nan 8.280 nan 0.000 0.527 136 L N 0.059 121.189 121.223 -0.156 0.000 2.201 136 L HA -0.209 4.141 4.340 0.017 0.000 0.212 136 L C 2.421 179.321 176.870 0.049 0.000 1.105 136 L CA 1.380 56.221 54.840 0.001 0.000 0.775 136 L CB -0.450 41.664 42.059 0.091 0.000 0.913 136 L HN 0.196 nan 8.230 nan 0.000 0.440 137 K N 0.987 121.368 120.400 -0.031 0.000 2.031 137 K HA -0.162 4.169 4.320 0.017 0.000 0.205 137 K C 2.102 178.712 176.600 0.016 0.000 1.049 137 K CA 1.152 57.436 56.287 -0.005 0.000 0.939 137 K CB 0.119 32.591 32.500 -0.047 0.000 0.717 137 K HN 0.149 nan 8.250 nan 0.000 0.438 138 K N -0.183 120.181 120.400 -0.061 0.000 2.103 138 K HA -0.130 4.200 4.320 0.017 0.000 0.207 138 K C 1.769 178.542 176.600 0.288 0.000 1.048 138 K CA 1.656 57.960 56.287 0.029 0.000 0.930 138 K CB -0.130 32.323 32.500 -0.079 0.000 0.716 138 K HN 0.244 nan 8.250 nan 0.000 0.444 139 F N 0.642 120.697 119.950 0.175 0.000 2.797 139 F HA 0.058 4.596 4.527 0.018 0.000 0.302 139 F C 0.396 176.347 175.800 0.252 0.000 1.130 139 F CA -0.558 57.603 58.000 0.267 0.000 1.387 139 F CB 0.225 39.444 39.000 0.365 0.000 1.107 139 F HN -0.163 nan 8.300 nan 0.000 0.577 140 S N 0.338 116.234 115.700 0.326 0.000 3.550 140 S HA -0.304 4.176 4.470 0.017 0.000 0.372 140 S C -0.425 174.303 174.600 0.213 0.000 0.966 140 S CA 0.143 58.469 58.200 0.209 0.000 1.229 140 S CB -2.103 61.188 63.200 0.151 0.000 0.917 140 S HN 0.479 nan 8.310 nan 0.000 0.496 141 Y N 2.087 122.461 120.300 0.124 0.000 2.676 141 Y HA 0.461 5.021 4.550 0.017 0.000 0.338 141 Y C 1.118 177.052 175.900 0.058 0.000 1.057 141 Y CA 0.988 59.124 58.100 0.059 0.000 1.314 141 Y CB -0.109 38.390 38.460 0.064 0.000 1.164 141 Y HN 0.691 nan 8.280 nan 0.000 0.509 142 G N 4.600 113.298 108.800 -0.169 0.000 2.566 142 G HA2 -0.454 3.517 3.960 0.017 0.000 0.280 142 G HA3 -0.454 3.517 3.960 0.017 0.000 0.280 142 G C 0.733 175.646 174.900 0.022 0.000 1.225 142 G CA 0.474 45.520 45.100 -0.090 0.000 0.966 142 G HN 0.900 nan 8.290 nan 0.000 0.560 143 N N 1.118 119.844 118.700 0.044 0.000 2.461 143 N HA -0.002 4.749 4.740 0.017 0.000 0.188 143 N C 1.203 176.743 175.510 0.051 0.000 1.134 143 N CA 1.436 54.510 53.050 0.040 0.000 0.878 143 N CB -0.198 38.308 38.487 0.031 0.000 0.972 143 N HN 1.033 nan 8.380 nan 0.000 0.456 144 Q N -1.426 118.428 119.800 0.091 0.000 2.461 144 Q HA -0.226 4.124 4.340 0.017 0.000 0.264 144 Q C -0.882 175.119 176.000 0.002 0.000 1.085 144 Q CA 0.737 56.583 55.803 0.073 0.000 1.006 144 Q CB -1.996 26.774 28.738 0.053 0.000 1.437 144 Q HN 0.444 nan 8.270 nan 0.000 0.514 145 N N 1.314 120.019 118.700 0.008 0.000 2.485 145 N HA 0.243 4.993 4.740 0.017 0.000 0.243 145 N C 0.278 175.737 175.510 -0.086 0.000 0.987 145 N CA -0.335 52.697 53.050 -0.031 0.000 0.940 145 N CB 0.555 39.044 38.487 0.004 0.000 1.122 145 N HN 0.450 nan 8.380 nan 0.000 0.509 146 I N 0.110 120.539 120.570 -0.235 0.000 3.891 146 I HA 0.312 4.493 4.170 0.017 0.000 0.331 146 I C 0.026 176.003 176.117 -0.232 0.000 1.406 146 I CA -0.505 60.477 61.300 -0.531 0.000 1.139 146 I CB -0.031 37.305 38.000 -1.107 0.000 1.056 146 I HN 0.058 nan 8.210 nan 0.000 0.399 147 S N 1.778 117.432 115.700 -0.077 0.000 2.573 147 S HA 0.441 4.921 4.470 0.017 0.000 0.277 147 S C 1.228 175.865 174.600 0.062 0.000 1.346 147 S CA 0.724 58.920 58.200 -0.006 0.000 1.034 147 S CB 0.972 64.170 63.200 -0.003 0.000 0.879 147 S HN 0.845 nan 8.310 nan 0.000 0.528 148 G N 0.343 109.176 108.800 0.056 0.000 2.192 148 G HA2 0.299 4.270 3.960 0.017 0.000 0.193 148 G HA3 0.299 4.270 3.960 0.017 0.000 0.193 148 G C 0.398 175.332 174.900 0.057 0.000 0.999 148 G CA -0.215 44.917 45.100 0.054 0.000 0.659 148 G HN 1.766 nan 8.290 nan 0.000 0.503 149 G N -1.284 107.572 108.800 0.094 0.000 2.885 149 G HA2 0.249 4.219 3.960 0.017 0.000 0.685 149 G HA3 0.249 4.219 3.960 0.017 0.000 0.685 149 G C 0.398 175.426 174.900 0.214 0.000 1.216 149 G CA -0.045 45.112 45.100 0.095 0.000 0.790 149 G HN 1.339 nan 8.290 nan 0.000 0.631 150 I N 0.760 121.463 120.570 0.222 0.000 2.454 150 I HA 0.003 4.183 4.170 0.017 0.000 0.254 150 I C 2.000 178.362 176.117 0.409 0.000 1.156 150 I CA 2.313 63.839 61.300 0.377 0.000 1.433 150 I CB 0.044 38.189 38.000 0.243 0.000 1.082 150 I HN 0.625 nan 8.210 nan 0.000 0.432 151 D N -0.348 120.148 120.400 0.159 0.000 2.368 151 D HA -0.013 4.637 4.640 0.017 0.000 0.218 151 D C 1.046 177.071 176.300 -0.458 0.000 1.112 151 D CA 0.156 54.161 54.000 0.009 0.000 0.834 151 D CB -0.341 40.485 40.800 0.043 0.000 0.953 151 D HN 0.579 nan 8.370 nan 0.000 0.505 152 K N -0.277 119.825 120.400 -0.496 0.000 2.603 152 K HA 0.108 4.439 4.320 0.017 0.000 0.202 152 K C 0.848 177.085 176.600 -0.605 0.000 1.279 152 K CA -0.437 55.417 56.287 -0.722 0.000 1.056 152 K CB -0.959 31.314 32.500 -0.377 0.000 1.062 152 K HN 0.091 nan 8.250 nan 0.000 0.606 153 F N 1.025 120.807 119.950 -0.280 0.000 2.216 153 F HA 0.024 4.561 4.527 0.017 0.000 0.300 153 F C 1.750 177.493 175.800 -0.095 0.000 1.085 153 F CA 0.449 58.381 58.000 -0.114 0.000 1.326 153 F CB -0.662 38.330 39.000 -0.013 0.000 1.027 153 F HN 0.197 nan 8.300 nan 0.000 0.497 154 W N 0.637 121.541 121.300 -0.661 0.000 3.003 154 W HA 0.350 5.021 4.660 0.019 0.000 0.257 154 W C 0.884 177.294 176.519 -0.182 0.000 1.308 154 W CA 0.077 57.157 57.345 -0.441 0.000 1.529 154 W CB -0.663 28.304 29.460 -0.821 0.000 1.115 154 W HN 0.035 nan 8.180 nan 0.000 0.659 155 L N 0.395 121.240 121.223 -0.629 0.000 2.286 155 L HA 0.275 4.626 4.340 0.017 0.000 0.203 155 L C 1.806 178.547 176.870 -0.215 0.000 1.068 155 L CA 0.978 55.557 54.840 -0.434 0.000 0.811 155 L CB -0.153 41.514 42.059 -0.653 0.000 0.989 155 L HN -0.063 nan 8.230 nan 0.000 0.467 156 E N -0.910 119.163 120.200 -0.212 0.000 2.712 156 E HA 0.159 4.519 4.350 0.017 0.000 0.221 156 E C 0.784 177.350 176.600 -0.056 0.000 0.943 156 E CA 0.067 56.400 56.400 -0.112 0.000 1.259 156 E CB 1.084 30.708 29.700 -0.127 0.000 1.167 156 E HN 0.330 nan 8.360 nan 0.000 0.569 157 G N 0.614 109.389 108.800 -0.041 0.000 2.714 157 G HA2 0.032 4.002 3.960 0.017 0.000 0.197 157 G HA3 0.032 4.002 3.960 0.017 0.000 0.197 157 G C 0.621 175.557 174.900 0.060 0.000 1.449 157 G CA -0.067 45.050 45.100 0.029 0.000 1.065 157 G HN -0.098 nan 8.290 nan 0.000 0.575 158 Q N -0.951 118.900 119.800 0.085 0.000 2.282 158 Q HA 0.221 4.571 4.340 0.017 0.000 0.206 158 Q C 0.371 176.427 176.000 0.093 0.000 0.878 158 Q CA -0.504 55.340 55.803 0.069 0.000 0.944 158 Q CB 0.222 28.985 28.738 0.041 0.000 1.100 158 Q HN 0.253 nan 8.270 nan 0.000 0.509 159 L N 2.218 123.531 121.223 0.151 0.000 2.416 159 L HA 0.160 4.510 4.340 0.017 0.000 0.272 159 L C -0.461 176.514 176.870 0.175 0.000 1.161 159 L CA 0.637 55.585 54.840 0.180 0.000 0.845 159 L CB 0.359 42.589 42.059 0.285 0.000 1.119 159 L HN -0.085 nan 8.230 nan 0.000 0.464 160 R N 6.143 126.734 120.500 0.152 0.000 2.651 160 R HA 0.607 4.957 4.340 0.017 0.000 0.278 160 R C -1.436 174.932 176.300 0.112 0.000 1.010 160 R CA -0.679 55.508 56.100 0.146 0.000 0.896 160 R CB 1.909 32.251 30.300 0.070 0.000 1.211 160 R HN 0.784 nan 8.270 nan 0.000 0.456 161 I N 0.570 121.235 120.570 0.158 0.000 2.752 161 I HA 0.313 4.493 4.170 0.017 0.000 0.295 161 I C -0.222 176.056 176.117 0.268 0.000 1.219 161 I CA -0.378 60.956 61.300 0.057 0.000 1.030 161 I CB 2.371 40.226 38.000 -0.242 0.000 1.259 161 I HN 0.815 nan 8.210 nan 0.000 0.423 162 S N 5.070 120.883 115.700 0.188 0.000 2.693 162 S HA 0.590 5.070 4.470 0.017 0.000 0.276 162 S C 1.048 175.881 174.600 0.389 0.000 1.192 162 S CA 0.058 58.440 58.200 0.302 0.000 0.994 162 S CB 1.767 65.058 63.200 0.151 0.000 1.012 162 S HN 0.829 nan 8.310 nan 0.000 0.550 163 A N 1.145 124.222 122.820 0.427 0.000 1.902 163 A HA 0.012 4.342 4.320 0.017 0.000 0.217 163 A C 2.141 179.863 177.584 0.230 0.000 1.181 163 A CA 1.669 53.954 52.037 0.413 0.000 0.623 163 A CB -1.371 17.820 19.000 0.318 0.000 0.818 163 A HN 0.805 nan 8.150 nan 0.000 0.443 164 V N 1.060 121.069 119.914 0.158 0.000 2.343 164 V HA -0.253 3.878 4.120 0.017 0.000 0.247 164 V C 2.523 178.656 176.094 0.064 0.000 1.051 164 V CA 2.232 64.588 62.300 0.095 0.000 1.036 164 V CB -0.941 30.924 31.823 0.070 0.000 0.654 164 V HN 0.703 nan 8.190 nan 0.000 0.451 165 N N -0.248 118.485 118.700 0.055 0.000 2.188 165 N HA -0.167 4.583 4.740 0.017 0.000 0.184 165 N C 1.924 177.434 175.510 0.000 0.000 1.018 165 N CA 1.331 54.383 53.050 0.002 0.000 0.858 165 N CB -0.143 38.314 38.487 -0.050 0.000 0.989 165 N HN 0.487 nan 8.380 nan 0.000 0.426 166 Q N 0.206 120.015 119.800 0.015 0.000 2.050 166 Q HA -0.104 4.246 4.340 0.017 0.000 0.202 166 Q C 2.191 178.249 176.000 0.097 0.000 0.980 166 Q CA 1.789 57.613 55.803 0.034 0.000 0.840 166 Q CB -0.526 28.222 28.738 0.016 0.000 0.898 166 Q HN 0.500 nan 8.270 nan 0.000 0.424 167 V N -1.247 118.709 119.914 0.070 0.000 2.407 167 V HA -0.230 3.900 4.120 0.017 0.000 0.248 167 V C 1.815 177.845 176.094 -0.106 0.000 1.055 167 V CA 1.898 64.207 62.300 0.014 0.000 1.049 167 V CB -0.760 31.093 31.823 0.050 0.000 0.662 167 V HN 0.209 nan 8.190 nan 0.000 0.455 168 E N 0.218 120.383 120.200 -0.060 0.000 2.077 168 E HA -0.148 4.212 4.350 0.017 0.000 0.193 168 E C 1.918 178.464 176.600 -0.090 0.000 0.989 168 E CA 1.728 58.066 56.400 -0.103 0.000 0.800 168 E CB -0.363 29.317 29.700 -0.033 0.000 0.746 168 E HN 0.744 nan 8.360 nan 0.000 0.452 169 F N 1.298 121.174 119.950 -0.122 0.000 2.134 169 F HA -0.173 4.365 4.527 0.019 0.000 0.299 169 F C 1.879 177.600 175.800 -0.132 0.000 1.097 169 F CA 1.213 59.155 58.000 -0.095 0.000 1.264 169 F CB 0.012 39.002 39.000 -0.016 0.000 1.001 169 F HN -0.089 nan 8.300 nan 0.000 0.479 170 L N 0.289 121.407 121.223 -0.176 0.000 2.093 170 L HA -0.192 4.158 4.340 0.017 0.000 0.208 170 L C 2.528 179.137 176.870 -0.436 0.000 1.085 170 L CA 1.786 56.511 54.840 -0.192 0.000 0.755 170 L CB -0.872 41.285 42.059 0.164 0.000 0.904 170 L HN 0.288 nan 8.230 nan 0.000 0.435 171 E N 0.094 119.908 120.200 -0.644 0.000 2.077 171 E HA -0.204 4.156 4.350 0.017 0.000 0.193 171 E C 2.191 178.476 176.600 -0.526 0.000 0.989 171 E CA 1.544 57.364 56.400 -0.967 0.000 0.800 171 E CB 0.106 29.092 29.700 -1.190 0.000 0.746 171 E HN 0.377 nan 8.360 nan 0.000 0.452 172 S N 0.877 116.315 115.700 -0.438 0.000 2.370 172 S HA -0.178 4.303 4.470 0.017 0.000 0.226 172 S C 1.849 176.211 174.600 -0.396 0.000 1.033 172 S CA 1.150 59.138 58.200 -0.353 0.000 1.011 172 S CB -0.369 62.650 63.200 -0.302 0.000 0.852 172 S HN 0.300 nan 8.310 nan 0.000 0.457 173 L N 0.865 121.770 121.223 -0.531 0.000 2.017 173 L HA -0.081 4.269 4.340 0.017 0.000 0.208 173 L C 2.025 178.668 176.870 -0.378 0.000 1.073 173 L CA 1.806 56.370 54.840 -0.461 0.000 0.745 173 L CB -1.088 40.681 42.059 -0.485 0.000 0.894 173 L HN 0.354 nan 8.230 nan 0.000 0.432 174 Y N 0.054 119.938 120.300 -0.694 0.000 2.151 174 Y HA -0.251 4.310 4.550 0.018 0.000 0.284 174 Y C 2.001 177.653 175.900 -0.412 0.000 1.166 174 Y CA 2.140 59.779 58.100 -0.769 0.000 1.163 174 Y CB -0.294 37.586 38.460 -0.966 0.000 0.974 174 Y HN 0.240 nan 8.280 nan 0.000 0.511 175 L N 0.639 121.678 121.223 -0.308 0.000 2.591 175 L HA -0.018 4.332 4.340 0.017 0.000 0.228 175 L C 0.270 176.996 176.870 -0.239 0.000 1.133 175 L CA 0.488 55.166 54.840 -0.270 0.000 0.880 175 L CB -0.442 41.528 42.059 -0.148 0.000 1.033 175 L HN 0.296 nan 8.230 nan 0.000 0.450 176 N N 0.457 119.008 118.700 -0.247 0.000 2.747 176 N HA -0.216 4.535 4.740 0.017 0.000 0.249 176 N C 0.603 176.027 175.510 -0.143 0.000 1.107 176 N CA 0.928 53.867 53.050 -0.184 0.000 0.707 176 N CB -1.097 37.298 38.487 -0.153 0.000 1.054 176 N HN 0.472 nan 8.380 nan 0.000 0.555 177 K N 0.083 120.387 120.400 -0.161 0.000 2.374 177 K HA 0.235 4.566 4.320 0.017 0.000 0.196 177 K C 0.885 177.430 176.600 -0.092 0.000 1.023 177 K CA 0.023 56.241 56.287 -0.114 0.000 1.103 177 K CB 0.462 32.892 32.500 -0.117 0.000 0.848 177 K HN 0.203 nan 8.250 nan 0.000 0.528 178 L N 1.151 122.290 121.223 -0.140 0.000 2.473 178 L HA 0.029 4.379 4.340 0.017 0.000 0.268 178 L C 0.485 177.400 176.870 0.074 0.000 1.215 178 L CA -0.090 54.699 54.840 -0.085 0.000 0.823 178 L CB 0.750 42.609 42.059 -0.333 0.000 1.099 178 L HN -0.057 nan 8.230 nan 0.000 0.483 179 S N 1.896 117.751 115.700 0.259 0.000 4.120 179 S HA 0.482 4.962 4.470 0.017 0.000 0.215 179 S C 0.044 174.855 174.600 0.351 0.000 1.347 179 S CA -0.311 58.044 58.200 0.260 0.000 0.889 179 S CB -0.514 62.828 63.200 0.236 0.000 1.585 179 S HN 0.627 nan 8.310 nan 0.000 0.447 180 A N 1.620 124.570 122.820 0.218 0.000 2.610 180 A HA 0.745 5.075 4.320 0.017 0.000 0.291 180 A C 0.029 177.663 177.584 0.082 0.000 1.086 180 A CA -0.933 51.218 52.037 0.190 0.000 0.677 180 A CB 0.497 19.614 19.000 0.194 0.000 1.278 180 A HN 0.568 nan 8.150 nan 0.000 0.414 181 S N 0.321 116.056 115.700 0.060 0.000 2.573 181 S HA 0.163 4.643 4.470 0.017 0.000 0.277 181 S C 0.973 175.571 174.600 -0.004 0.000 1.346 181 S CA 0.656 58.870 58.200 0.023 0.000 1.034 181 S CB 0.832 64.041 63.200 0.017 0.000 0.879 181 S HN 0.987 nan 8.310 nan 0.000 0.528 182 K N 1.570 121.959 120.400 -0.018 0.000 2.097 182 K HA -0.162 4.168 4.320 0.017 0.000 0.206 182 K C 1.956 178.535 176.600 -0.035 0.000 1.049 182 K CA 1.804 58.067 56.287 -0.039 0.000 0.933 182 K CB -0.262 32.212 32.500 -0.044 0.000 0.717 182 K HN 0.817 nan 8.250 nan 0.000 0.442 183 E N 0.196 120.381 120.200 -0.024 0.000 2.058 183 E HA -0.196 4.165 4.350 0.017 0.000 0.194 183 E C 1.835 178.421 176.600 -0.024 0.000 0.997 183 E CA 1.325 57.711 56.400 -0.024 0.000 0.801 183 E CB -0.082 29.606 29.700 -0.020 0.000 0.746 183 E HN 0.367 nan 8.360 nan 0.000 0.450 184 N N 0.725 119.414 118.700 -0.019 0.000 2.244 184 N HA -0.134 4.616 4.740 0.017 0.000 0.183 184 N C 1.749 177.246 175.510 -0.022 0.000 1.016 184 N CA 0.898 53.937 53.050 -0.017 0.000 0.866 184 N CB -0.116 38.365 38.487 -0.009 0.000 0.980 184 N HN 0.276 nan 8.380 nan 0.000 0.430 185 Q N 0.424 120.203 119.800 -0.036 0.000 2.084 185 Q HA -0.009 4.341 4.340 0.017 0.000 0.202 185 Q C 2.154 178.137 176.000 -0.028 0.000 0.978 185 Q CA 0.885 56.654 55.803 -0.057 0.000 0.844 185 Q CB -0.139 28.540 28.738 -0.098 0.000 0.898 185 Q HN 0.337 nan 8.270 nan 0.000 0.426 186 L N 0.236 121.443 121.223 -0.026 0.000 2.083 186 L HA -0.203 4.147 4.340 0.017 0.000 0.209 186 L C 2.292 179.176 176.870 0.022 0.000 1.083 186 L CA 0.922 55.761 54.840 -0.001 0.000 0.752 186 L CB -0.357 41.694 42.059 -0.013 0.000 0.899 186 L HN 0.254 nan 8.230 nan 0.000 0.433 187 I N -0.947 119.625 120.570 0.004 0.000 2.179 187 I HA -0.278 3.903 4.170 0.017 0.000 0.242 187 I C 2.402 178.538 176.117 0.031 0.000 1.088 187 I CA 1.179 62.481 61.300 0.004 0.000 1.357 187 I CB -0.251 37.737 38.000 -0.021 0.000 1.051 187 I HN 0.007 nan 8.210 nan 0.000 0.409 188 V N 0.704 120.636 119.914 0.030 0.000 2.427 188 V HA -0.261 3.869 4.120 0.017 0.000 0.248 188 V C 2.393 178.534 176.094 0.080 0.000 1.051 188 V CA 1.681 64.007 62.300 0.043 0.000 1.048 188 V CB -0.694 31.141 31.823 0.020 0.000 0.666 188 V HN 0.373 nan 8.190 nan 0.000 0.456 189 K N -0.086 120.382 120.400 0.114 0.000 2.032 189 K HA -0.248 4.082 4.320 0.017 0.000 0.209 189 K C 2.255 179.014 176.600 0.266 0.000 1.048 189 K CA 1.846 58.269 56.287 0.226 0.000 0.927 189 K CB -0.189 32.447 32.500 0.226 0.000 0.712 189 K HN 0.518 nan 8.250 nan 0.000 0.441 190 E N 0.502 120.799 120.200 0.162 0.000 2.153 190 E HA -0.161 4.200 4.350 0.017 0.000 0.194 190 E C 1.785 178.412 176.600 0.045 0.000 0.988 190 E CA 0.817 57.278 56.400 0.103 0.000 0.811 190 E CB 0.003 29.746 29.700 0.073 0.000 0.746 190 E HN 0.320 nan 8.360 nan 0.000 0.466 191 A N 0.528 123.382 122.820 0.056 0.000 2.125 191 A HA -0.097 4.233 4.320 0.017 0.000 0.219 191 A C 1.919 179.509 177.584 0.012 0.000 1.156 191 A CA 0.786 52.847 52.037 0.040 0.000 0.671 191 A CB -0.272 18.762 19.000 0.056 0.000 0.794 191 A HN 0.284 nan 8.150 nan 0.000 0.459 192 L N -0.242 120.986 121.223 0.007 0.000 2.592 192 L HA 0.103 4.453 4.340 0.017 0.000 0.227 192 L C 0.062 176.830 176.870 -0.171 0.000 1.127 192 L CA -0.396 54.415 54.840 -0.049 0.000 0.884 192 L CB 0.202 42.231 42.059 -0.050 0.000 1.065 192 L HN 0.030 nan 8.230 nan 0.000 0.457 193 V N 1.064 120.820 119.914 -0.262 0.000 2.540 193 V HA -0.058 4.072 4.120 0.017 0.000 0.297 193 V C 1.416 177.404 176.094 -0.177 0.000 1.024 193 V CA 1.269 63.326 62.300 -0.405 0.000 1.105 193 V CB 0.872 32.486 31.823 -0.348 0.000 0.938 193 V HN 0.502 nan 8.190 nan 0.000 0.482 194 T N 0.555 115.027 114.554 -0.136 0.000 2.969 194 T HA 0.288 4.648 4.350 0.017 0.000 0.258 194 T C 0.237 174.946 174.700 0.014 0.000 0.962 194 T CA -0.128 61.963 62.100 -0.016 0.000 0.903 194 T CB 0.420 69.335 68.868 0.077 0.000 1.177 194 T HN 0.601 nan 8.240 nan 0.000 0.511 195 E N 0.271 120.470 120.200 -0.001 0.000 2.290 195 E HA 0.646 5.006 4.350 0.017 0.000 0.274 195 E C -1.939 174.685 176.600 0.039 0.000 0.889 195 E CA -0.884 55.550 56.400 0.056 0.000 0.760 195 E CB 2.086 31.872 29.700 0.143 0.000 1.206 195 E HN 0.388 nan 8.360 nan 0.000 0.419 196 A N 2.593 125.449 122.820 0.059 0.000 2.398 196 A HA 0.914 5.244 4.320 0.017 0.000 0.301 196 A C -1.317 176.321 177.584 0.089 0.000 1.041 196 A CA 0.036 52.107 52.037 0.056 0.000 0.711 196 A CB 1.660 20.669 19.000 0.015 0.000 1.240 196 A HN 0.650 nan 8.150 nan 0.000 0.420 197 A N 2.677 125.569 122.820 0.120 0.000 2.593 197 A HA 0.873 5.203 4.320 0.017 0.000 0.290 197 A C -2.455 175.192 177.584 0.104 0.000 1.126 197 A CA -1.218 50.883 52.037 0.107 0.000 0.695 197 A CB 0.207 19.282 19.000 0.125 0.000 1.290 197 A HN 0.425 nan 8.150 nan 0.000 0.414 198 P HA -0.087 nan 4.420 nan 0.000 0.216 198 P C 0.349 177.704 177.300 0.092 0.000 1.153 198 P CA 1.574 64.717 63.100 0.073 0.000 0.858 198 P CB 0.294 32.026 31.700 0.054 0.000 0.789 199 E N -3.149 117.124 120.200 0.121 0.000 2.869 199 E HA 0.211 4.571 4.350 0.017 0.000 0.207 199 E C -0.857 175.881 176.600 0.229 0.000 0.986 199 E CA -0.263 56.220 56.400 0.138 0.000 1.131 199 E CB 0.281 30.049 29.700 0.113 0.000 1.098 199 E HN 0.229 nan 8.360 nan 0.000 0.459 200 Y N 0.684 121.020 120.300 0.060 0.000 2.358 200 Y HA 0.418 4.978 4.550 0.015 0.000 0.324 200 Y C -2.060 173.879 175.900 0.066 0.000 1.123 200 Y CA -1.193 56.947 58.100 0.066 0.000 1.067 200 Y CB 1.306 39.793 38.460 0.045 0.000 1.230 200 Y HN 0.040 nan 8.280 nan 0.000 0.429 201 L N 6.698 127.782 121.223 -0.232 0.000 2.464 201 L HA 0.801 5.152 4.340 0.017 0.000 0.266 201 L C -1.921 174.826 176.870 -0.206 0.000 0.965 201 L CA -0.669 54.101 54.840 -0.117 0.000 0.833 201 L CB 2.131 44.207 42.059 0.029 0.000 1.296 201 L HN 0.399 nan 8.230 nan 0.000 0.405 202 V N 4.230 124.035 119.914 -0.181 0.000 2.448 202 V HA 0.524 4.654 4.120 0.017 0.000 0.295 202 V C -0.562 175.366 176.094 -0.277 0.000 1.025 202 V CA -0.607 61.598 62.300 -0.159 0.000 0.859 202 V CB 1.596 33.407 31.823 -0.020 0.000 0.988 202 V HN 0.668 nan 8.190 nan 0.000 0.431 203 H N 3.171 121.921 119.070 -0.534 0.000 2.481 203 H HA 0.724 5.288 4.556 0.014 0.000 0.333 203 H C -0.153 174.800 175.328 -0.625 0.000 1.066 203 H CA -0.181 55.443 56.048 -0.708 0.000 1.209 203 H CB 2.170 31.064 29.762 -1.446 0.000 1.445 203 H HN 0.800 nan 8.280 nan 0.000 0.488 204 S N 2.879 118.431 115.700 -0.247 0.000 2.615 204 S HA 0.573 5.053 4.470 0.017 0.000 0.269 204 S C -1.301 173.294 174.600 -0.009 0.000 1.161 204 S CA -1.087 57.002 58.200 -0.185 0.000 0.817 204 S CB 3.284 66.478 63.200 -0.010 0.000 1.131 204 S HN 0.512 nan 8.310 nan 0.000 0.467 205 K N 1.016 121.449 120.400 0.055 0.000 2.550 205 K HA 0.605 4.935 4.320 0.017 0.000 0.252 205 K C -0.622 176.184 176.600 0.342 0.000 0.943 205 K CA -0.025 56.352 56.287 0.149 0.000 0.806 205 K CB 1.920 34.434 32.500 0.023 0.000 1.289 205 K HN 1.030 nan 8.250 nan 0.000 0.435 206 T N -0.197 114.580 114.554 0.372 0.000 2.902 206 T HA 0.852 5.213 4.350 0.017 0.000 0.280 206 T C 0.340 175.237 174.700 0.329 0.000 0.992 206 T CA -0.566 61.783 62.100 0.415 0.000 1.015 206 T CB 1.581 70.625 68.868 0.294 0.000 1.044 206 T HN 0.606 nan 8.240 nan 0.000 0.520 207 G N -0.040 109.018 108.800 0.429 0.000 2.696 207 G HA2 0.598 4.568 3.960 0.017 0.000 0.295 207 G HA3 0.598 4.568 3.960 0.017 0.000 0.295 207 G C -2.128 173.106 174.900 0.555 0.000 1.398 207 G CA -0.786 44.581 45.100 0.445 0.000 0.920 207 G HN 0.733 nan 8.290 nan 0.000 0.492 208 F N 1.880 122.005 119.950 0.290 0.000 2.839 208 F HA 0.437 4.974 4.527 0.017 0.000 0.344 208 F C 0.879 176.795 175.800 0.193 0.000 1.242 208 F CA -1.089 57.043 58.000 0.219 0.000 1.091 208 F CB 1.766 40.862 39.000 0.160 0.000 1.374 208 F HN 0.524 nan 8.300 nan 0.000 0.553 209 S N 3.134 118.809 115.700 -0.042 0.000 2.496 209 S HA 0.594 5.074 4.470 0.017 0.000 0.224 209 S C 0.873 175.200 174.600 -0.454 0.000 0.996 209 S CA 0.503 58.610 58.200 -0.155 0.000 0.927 209 S CB -0.386 62.828 63.200 0.023 0.000 0.774 209 S HN 1.948 nan 8.310 nan 0.000 0.524 210 G N 0.162 108.359 108.800 -1.006 0.000 2.343 210 G HA2 0.047 4.017 3.960 0.017 0.000 0.465 210 G HA3 0.047 4.017 3.960 0.017 0.000 0.465 210 G C 0.095 174.800 174.900 -0.326 0.000 1.282 210 G CA -0.208 44.397 45.100 -0.825 0.000 0.996 210 G HN 1.049 nan 8.290 nan 0.000 0.521 211 V N -1.125 118.757 119.914 -0.054 0.000 3.647 211 V HA 0.569 4.699 4.120 0.017 0.000 0.279 211 V C 2.121 178.248 176.094 0.054 0.000 1.314 211 V CA 1.491 63.855 62.300 0.107 0.000 1.125 211 V CB -0.605 31.306 31.823 0.146 0.000 0.907 211 V HN 2.883 nan 8.190 nan 0.000 0.434 212 G N 1.899 110.704 108.800 0.009 0.000 2.652 212 G HA2 -0.298 3.672 3.960 0.017 0.000 0.318 212 G HA3 -0.298 3.672 3.960 0.017 0.000 0.318 212 G C 0.313 175.227 174.900 0.023 0.000 1.295 212 G CA 1.765 46.873 45.100 0.014 0.000 0.999 212 G HN 1.608 nan 8.290 nan 0.000 0.548 213 T N -3.683 110.887 114.554 0.027 0.000 2.831 213 T HA 0.698 5.058 4.350 0.017 0.000 0.287 213 T C 0.934 175.652 174.700 0.030 0.000 1.070 213 T CA 0.641 62.756 62.100 0.026 0.000 1.010 213 T CB 2.188 71.068 68.868 0.020 0.000 1.264 213 T HN 0.825 nan 8.240 nan 0.000 0.532 214 E N 0.408 120.624 120.200 0.027 0.000 2.085 214 E HA -0.139 4.221 4.350 0.017 0.000 0.194 214 E C 1.890 178.506 176.600 0.026 0.000 0.994 214 E CA 1.712 58.128 56.400 0.027 0.000 0.801 214 E CB -0.275 29.438 29.700 0.022 0.000 0.743 214 E HN 0.608 nan 8.360 nan 0.000 0.453 215 S N 0.232 115.945 115.700 0.023 0.000 2.428 215 S HA 0.021 4.501 4.470 0.017 0.000 0.230 215 S C 0.486 175.103 174.600 0.027 0.000 1.014 215 S CA 0.404 58.617 58.200 0.022 0.000 0.957 215 S CB 0.117 63.327 63.200 0.018 0.000 0.784 215 S HN 0.228 nan 8.310 nan 0.000 0.499 216 N N 1.818 120.535 118.700 0.029 0.000 2.762 216 N HA 0.268 5.019 4.740 0.017 0.000 0.252 216 N C -3.086 172.449 175.510 0.041 0.000 1.269 216 N CA -0.944 52.127 53.050 0.036 0.000 0.799 216 N CB 1.751 40.255 38.487 0.030 0.000 1.173 216 N HN 0.248 nan 8.380 nan 0.000 0.516 217 P HA 0.123 nan 4.420 nan 0.000 0.274 217 P C 0.644 177.979 177.300 0.060 0.000 1.246 217 P CA 0.019 63.151 63.100 0.053 0.000 0.795 217 P CB 1.158 32.888 31.700 0.049 0.000 1.006 218 G N -0.362 108.477 108.800 0.066 0.000 2.588 218 G HA2 0.416 4.386 3.960 0.017 0.000 0.278 218 G HA3 0.416 4.386 3.960 0.017 0.000 0.278 218 G C -0.869 174.071 174.900 0.068 0.000 1.307 218 G CA -0.398 44.741 45.100 0.065 0.000 1.016 218 G HN 0.492 nan 8.290 nan 0.000 0.503 219 V N -0.902 119.059 119.914 0.078 0.000 2.735 219 V HA 0.793 4.924 4.120 0.017 0.000 0.310 219 V C -0.289 175.889 176.094 0.139 0.000 1.061 219 V CA -0.233 62.050 62.300 -0.029 0.000 0.913 219 V CB 1.654 33.382 31.823 -0.159 0.000 1.005 219 V HN 1.313 nan 8.190 nan 0.000 0.428 220 A N 5.209 128.061 122.820 0.052 0.000 2.374 220 A HA 0.933 5.263 4.320 0.017 0.000 0.317 220 A C -1.734 175.930 177.584 0.132 0.000 1.094 220 A CA -0.578 51.596 52.037 0.229 0.000 0.765 220 A CB 1.219 20.348 19.000 0.215 0.000 1.268 220 A HN 0.896 nan 8.150 nan 0.000 0.438 221 W N -0.182 121.299 121.300 0.301 0.000 2.950 221 W HA 0.655 5.325 4.660 0.018 0.000 0.340 221 W C -1.139 175.689 176.519 0.514 0.000 1.139 221 W CA 0.004 57.570 57.345 0.370 0.000 1.188 221 W CB 1.837 31.476 29.460 0.299 0.000 1.426 221 W HN 0.730 nan 8.180 nan 0.000 0.531 222 W N 4.008 125.716 121.300 0.679 0.000 2.968 222 W HA 0.617 5.286 4.660 0.016 0.000 0.337 222 W C -1.649 175.241 176.519 0.617 0.000 1.060 222 W CA -1.510 56.151 57.345 0.527 0.000 1.240 222 W CB 1.002 30.705 29.460 0.404 0.000 1.370 222 W HN 0.327 nan 8.180 nan 0.000 0.459 223 V N 4.338 124.322 119.914 0.117 0.000 2.962 223 V HA 1.088 5.218 4.120 0.017 0.000 0.313 223 V C -0.143 175.451 176.094 -0.834 0.000 1.099 223 V CA -0.099 62.051 62.300 -0.249 0.000 0.971 223 V CB 1.268 33.066 31.823 -0.041 0.000 1.028 223 V HN 1.341 nan 8.190 nan 0.000 0.430 224 G N 1.794 109.793 108.800 -1.334 0.000 2.367 224 G HA2 0.485 4.455 3.960 0.017 0.000 0.272 224 G HA3 0.485 4.455 3.960 0.017 0.000 0.272 224 G C -1.837 172.584 174.900 -0.798 0.000 1.271 224 G CA -0.012 44.458 45.100 -1.049 0.000 0.893 224 G HN 2.252 nan 8.290 nan 0.000 0.485 225 W N -0.956 120.094 121.300 -0.418 0.000 3.118 225 W HA 0.776 5.443 4.660 0.011 0.000 0.328 225 W C -1.444 175.072 176.519 -0.005 0.000 1.239 225 W CA -1.433 55.789 57.345 -0.205 0.000 1.176 225 W CB 1.367 30.591 29.460 -0.393 0.000 1.433 225 W HN 0.558 nan 8.180 nan 0.000 0.562 226 V N 2.187 122.231 119.914 0.216 0.000 2.487 226 V HA 0.356 4.486 4.120 0.017 0.000 0.298 226 V C -0.588 175.541 176.094 0.059 0.000 1.028 226 V CA -0.963 61.370 62.300 0.055 0.000 0.860 226 V CB 1.440 33.275 31.823 0.019 0.000 0.991 226 V HN 0.629 nan 8.190 nan 0.000 0.427 227 E N 3.668 123.863 120.200 -0.008 0.000 2.113 227 E HA 0.440 4.800 4.350 0.017 0.000 0.273 227 E C -0.618 175.962 176.600 -0.033 0.000 0.924 227 E CA -0.544 55.870 56.400 0.023 0.000 0.764 227 E CB 1.951 31.726 29.700 0.125 0.000 1.104 227 E HN 0.511 nan 8.360 nan 0.000 0.406 228 K N 4.206 124.667 120.400 0.103 0.000 2.450 228 K HA 0.158 4.488 4.320 0.017 0.000 0.257 228 K C -0.349 176.359 176.600 0.180 0.000 0.953 228 K CA -0.112 56.309 56.287 0.223 0.000 0.844 228 K CB 0.747 33.468 32.500 0.368 0.000 1.103 228 K HN 0.605 nan 8.250 nan 0.000 0.429 229 E N 0.309 120.605 120.200 0.159 0.000 3.213 229 E HA -0.341 4.020 4.350 0.017 0.000 0.374 229 E C 0.137 176.786 176.600 0.083 0.000 1.500 229 E CA 2.255 58.723 56.400 0.112 0.000 1.497 229 E CB -1.067 28.696 29.700 0.105 0.000 1.692 229 E HN 0.798 nan 8.360 nan 0.000 0.494 230 T N -0.744 113.846 114.554 0.062 0.000 3.186 230 T HA 0.189 4.550 4.350 0.017 0.000 0.257 230 T C -0.027 174.673 174.700 0.000 0.000 1.029 230 T CA -0.149 61.972 62.100 0.036 0.000 0.916 230 T CB 0.230 69.116 68.868 0.030 0.000 1.041 230 T HN 0.150 nan 8.240 nan 0.000 0.562 231 E N 0.841 121.033 120.200 -0.013 0.000 2.222 231 E HA 0.614 4.974 4.350 0.017 0.000 0.272 231 E C -1.089 175.370 176.600 -0.235 0.000 0.982 231 E CA -0.761 55.550 56.400 -0.148 0.000 0.842 231 E CB 2.613 32.224 29.700 -0.148 0.000 1.144 231 E HN 0.134 nan 8.360 nan 0.000 0.397 232 V N 2.668 122.293 119.914 -0.483 0.000 2.735 232 V HA 0.498 4.628 4.120 0.017 0.000 0.310 232 V C -1.867 173.697 176.094 -0.884 0.000 1.061 232 V CA -0.584 61.355 62.300 -0.600 0.000 0.913 232 V CB 1.219 32.565 31.823 -0.795 0.000 1.005 232 V HN 0.565 nan 8.190 nan 0.000 0.428 233 Y N 5.389 125.413 120.300 -0.459 0.000 2.373 233 Y HA 0.625 5.185 4.550 0.016 0.000 0.336 233 Y C -0.449 175.230 175.900 -0.367 0.000 0.979 233 Y CA -0.633 57.296 58.100 -0.286 0.000 1.080 233 Y CB 1.833 40.272 38.460 -0.036 0.000 1.190 233 Y HN 0.559 nan 8.280 nan 0.000 0.446 234 F N 4.609 124.649 119.950 0.149 0.000 2.399 234 F HA 0.607 5.144 4.527 0.017 0.000 0.334 234 F C -0.287 175.615 175.800 0.171 0.000 1.097 234 F CA -0.969 57.087 58.000 0.095 0.000 1.076 234 F CB 0.966 39.936 39.000 -0.051 0.000 1.162 234 F HN 0.348 nan 8.300 nan 0.000 0.495 235 F N 0.717 120.785 119.950 0.196 0.000 2.613 235 F HA 0.935 5.471 4.527 0.016 0.000 0.310 235 F C -1.390 174.494 175.800 0.140 0.000 1.085 235 F CA -1.635 56.406 58.000 0.068 0.000 0.945 235 F CB 1.445 40.505 39.000 0.100 0.000 1.298 235 F HN 0.590 nan 8.300 nan 0.000 0.455 236 A N 2.830 125.881 122.820 0.385 0.000 2.437 236 A HA 0.719 5.049 4.320 0.017 0.000 0.293 236 A C -2.416 175.601 177.584 0.721 0.000 1.038 236 A CA -0.481 51.850 52.037 0.491 0.000 0.708 236 A CB 0.970 20.196 19.000 0.377 0.000 1.251 236 A HN 1.004 nan 8.150 nan 0.000 0.409 237 F N 3.190 123.561 119.950 0.701 0.000 2.520 237 F HA 0.684 5.221 4.527 0.017 0.000 0.322 237 F C -0.320 175.686 175.800 0.344 0.000 1.103 237 F CA -0.391 57.966 58.000 0.595 0.000 0.926 237 F CB 1.887 41.242 39.000 0.593 0.000 1.154 237 F HN 0.790 nan 8.300 nan 0.000 0.453 238 N N 5.289 123.591 118.700 -0.662 0.000 2.357 238 N HA 0.737 5.488 4.740 0.017 0.000 0.284 238 N C -1.582 173.336 175.510 -0.987 0.000 1.236 238 N CA -0.915 51.597 53.050 -0.897 0.000 0.774 238 N CB 2.043 39.630 38.487 -1.501 0.000 1.534 238 N HN 0.701 nan 8.380 nan 0.000 0.478 239 M N -1.569 117.657 119.600 -0.623 0.000 2.520 239 M HA 0.571 5.061 4.480 0.017 0.000 0.280 239 M C -1.924 174.216 176.300 -0.267 0.000 1.232 239 M CA -0.897 54.196 55.300 -0.344 0.000 0.892 239 M CB 2.044 34.630 32.600 -0.022 0.000 1.728 239 M HN 0.182 nan 8.290 nan 0.000 0.475 240 D N 2.386 122.681 120.400 -0.174 0.000 2.382 240 D HA 0.589 5.239 4.640 0.017 0.000 0.245 240 D C -1.030 175.271 176.300 0.003 0.000 1.120 240 D CA 0.296 54.246 54.000 -0.083 0.000 0.890 240 D CB 1.816 42.595 40.800 -0.035 0.000 1.201 240 D HN 0.700 nan 8.370 nan 0.000 0.433 241 I N 1.030 121.631 120.570 0.052 0.000 2.607 241 I HA 0.148 4.328 4.170 0.017 0.000 0.290 241 I C -1.013 175.178 176.117 0.124 0.000 1.129 241 I CA -0.545 60.815 61.300 0.099 0.000 1.042 241 I CB 1.822 39.911 38.000 0.149 0.000 1.242 241 I HN 0.194 nan 8.210 nan 0.000 0.421 242 D N 4.108 124.565 120.400 0.095 0.000 2.527 242 D HA 0.205 4.855 4.640 0.017 0.000 0.224 242 D C -0.554 175.798 176.300 0.088 0.000 1.217 242 D CA -0.029 54.025 54.000 0.090 0.000 0.819 242 D CB 0.201 41.036 40.800 0.058 0.000 1.061 242 D HN 0.325 nan 8.370 nan 0.000 0.515 243 N N 0.503 119.255 118.700 0.086 0.000 2.478 243 N HA 0.104 4.854 4.740 0.017 0.000 0.291 243 N C 0.055 175.582 175.510 0.029 0.000 1.090 243 N CA -0.301 52.784 53.050 0.058 0.000 0.911 243 N CB 2.048 40.550 38.487 0.026 0.000 1.546 243 N HN -0.085 nan 8.380 nan 0.000 0.500 244 E N 0.818 121.039 120.200 0.036 0.000 2.209 244 E HA -0.170 4.190 4.350 0.017 0.000 0.196 244 E C 1.167 177.696 176.600 -0.119 0.000 0.993 244 E CA 1.534 57.893 56.400 -0.068 0.000 0.819 244 E CB 0.254 29.957 29.700 0.005 0.000 0.745 244 E HN 0.717 nan 8.360 nan 0.000 0.477 245 S N 0.283 115.944 115.700 -0.065 0.000 2.442 245 S HA -0.098 4.383 4.470 0.017 0.000 0.236 245 S C 1.579 176.125 174.600 -0.090 0.000 1.007 245 S CA 0.677 58.834 58.200 -0.072 0.000 0.965 245 S CB 0.021 63.194 63.200 -0.045 0.000 0.773 245 S HN 0.084 nan 8.310 nan 0.000 0.504 246 K N 0.455 120.801 120.400 -0.090 0.000 2.426 246 K HA 0.268 4.598 4.320 0.017 0.000 0.193 246 K C 1.622 178.143 176.600 -0.131 0.000 1.028 246 K CA -0.014 56.221 56.287 -0.086 0.000 1.047 246 K CB -0.431 32.044 32.500 -0.042 0.000 0.821 246 K HN 0.326 nan 8.250 nan 0.000 0.513 247 L N 2.595 123.695 121.223 -0.205 0.000 2.021 247 L HA -0.168 4.182 4.340 0.017 0.000 0.215 247 L C -1.021 175.725 176.870 -0.206 0.000 1.074 247 L CA 2.123 56.799 54.840 -0.273 0.000 0.760 247 L CB -1.050 40.764 42.059 -0.407 0.000 0.889 247 L HN 0.088 nan 8.230 nan 0.000 0.433 248 P HA -0.135 nan 4.420 nan 0.000 0.230 248 P C 1.942 179.091 177.300 -0.252 0.000 1.158 248 P CA 1.099 64.066 63.100 -0.221 0.000 0.769 248 P CB -0.075 31.507 31.700 -0.197 0.000 0.807 249 L N 0.383 121.483 121.223 -0.206 0.000 2.265 249 L HA -0.102 4.249 4.340 0.017 0.000 0.215 249 L C 2.909 179.595 176.870 -0.308 0.000 1.117 249 L CA 1.108 55.808 54.840 -0.234 0.000 0.782 249 L CB -0.813 41.166 42.059 -0.132 0.000 0.914 249 L HN 0.037 nan 8.230 nan 0.000 0.441 250 R N 0.451 120.840 120.500 -0.185 0.000 2.193 250 R HA -0.148 4.202 4.340 0.017 0.000 0.229 250 R C 1.699 177.769 176.300 -0.384 0.000 1.110 250 R CA 1.195 57.237 56.100 -0.097 0.000 0.988 250 R CB -0.209 30.179 30.300 0.147 0.000 0.871 250 R HN 0.348 nan 8.270 nan 0.000 0.458 251 K N 0.635 120.703 120.400 -0.554 0.000 2.287 251 K HA 0.060 4.390 4.320 0.017 0.000 0.199 251 K C 2.264 178.443 176.600 -0.702 0.000 1.061 251 K CA 0.896 56.652 56.287 -0.885 0.000 0.976 251 K CB 0.400 32.243 32.500 -1.095 0.000 0.898 251 K HN 0.253 nan 8.250 nan 0.000 0.492 252 S N 1.424 116.794 115.700 -0.550 0.000 2.387 252 S HA -0.063 4.418 4.470 0.017 0.000 0.226 252 S C 2.094 176.379 174.600 -0.526 0.000 1.026 252 S CA 0.623 58.546 58.200 -0.462 0.000 0.972 252 S CB -0.485 62.507 63.200 -0.346 0.000 0.814 252 S HN 0.125 nan 8.310 nan 0.000 0.477 253 I N 2.929 123.100 120.570 -0.666 0.000 2.142 253 I HA -0.079 4.101 4.170 0.017 0.000 0.240 253 I C -0.504 175.068 176.117 -0.908 0.000 1.078 253 I CA 1.229 62.054 61.300 -0.791 0.000 1.343 253 I CB -1.300 36.131 38.000 -0.950 0.000 1.046 253 I HN 0.283 nan 8.210 nan 0.000 0.405 254 P HA -0.113 nan 4.420 nan 0.000 0.218 254 P C 1.592 178.405 177.300 -0.812 0.000 1.149 254 P CA 1.592 63.937 63.100 -1.258 0.000 0.817 254 P CB -0.244 30.861 31.700 -0.990 0.000 0.785 255 T N 0.394 114.648 114.554 -0.501 0.000 2.777 255 T HA -0.099 4.262 4.350 0.017 0.000 0.266 255 T C 1.809 176.301 174.700 -0.346 0.000 1.040 255 T CA 1.361 63.264 62.100 -0.328 0.000 1.141 255 T CB -0.397 68.307 68.868 -0.273 0.000 0.868 255 T HN 0.254 nan 8.240 nan 0.000 0.444 256 K N 0.533 120.702 120.400 -0.385 0.000 2.057 256 K HA 0.023 4.353 4.320 0.017 0.000 0.207 256 K C 2.213 178.609 176.600 -0.340 0.000 1.049 256 K CA 1.077 57.175 56.287 -0.315 0.000 0.931 256 K CB -0.316 32.007 32.500 -0.295 0.000 0.714 256 K HN 0.342 nan 8.250 nan 0.000 0.440 257 I N 0.939 121.209 120.570 -0.500 0.000 2.179 257 I HA -0.315 3.865 4.170 0.017 0.000 0.242 257 I C 2.506 178.360 176.117 -0.438 0.000 1.088 257 I CA 1.368 62.317 61.300 -0.586 0.000 1.357 257 I CB -0.230 37.206 38.000 -0.940 0.000 1.051 257 I HN 0.188 nan 8.210 nan 0.000 0.409 258 M N 0.023 119.384 119.600 -0.399 0.000 2.080 258 M HA -0.240 4.250 4.480 0.017 0.000 0.260 258 M C 2.209 178.396 176.300 -0.188 0.000 1.068 258 M CA 1.883 57.034 55.300 -0.248 0.000 1.109 258 M CB -0.530 31.929 32.600 -0.235 0.000 1.342 258 M HN 0.199 nan 8.290 nan 0.000 0.405 259 E N 0.114 120.204 120.200 -0.183 0.000 2.118 259 E HA -0.181 4.179 4.350 0.017 0.000 0.195 259 E C 2.030 178.570 176.600 -0.100 0.000 0.992 259 E CA 1.714 58.034 56.400 -0.133 0.000 0.804 259 E CB -0.190 29.428 29.700 -0.137 0.000 0.741 259 E HN 0.557 nan 8.360 nan 0.000 0.458 260 S N 0.826 116.464 115.700 -0.104 0.000 2.447 260 S HA -0.103 4.378 4.470 0.017 0.000 0.233 260 S C 1.524 176.132 174.600 0.013 0.000 1.006 260 S CA 0.738 58.915 58.200 -0.039 0.000 0.957 260 S CB 0.056 63.241 63.200 -0.025 0.000 0.773 260 S HN 0.121 nan 8.310 nan 0.000 0.507 261 E N 0.738 120.935 120.200 -0.005 0.000 2.463 261 E HA 0.239 4.599 4.350 0.017 0.000 0.193 261 E C 1.265 177.861 176.600 -0.006 0.000 1.041 261 E CA 0.475 56.900 56.400 0.041 0.000 0.879 261 E CB 0.075 29.816 29.700 0.069 0.000 0.997 261 E HN 0.713 nan 8.360 nan 0.000 0.478 262 G N 1.878 110.659 108.800 -0.032 0.000 2.143 262 G HA2 -0.284 3.686 3.960 0.017 0.000 0.249 262 G HA3 -0.284 3.686 3.960 0.017 0.000 0.249 262 G C 0.353 175.223 174.900 -0.051 0.000 0.981 262 G CA 0.016 45.099 45.100 -0.029 0.000 0.665 262 G HN 0.297 nan 8.290 nan 0.000 0.528 263 I N 1.163 121.666 120.570 -0.112 0.000 2.256 263 I HA 0.632 4.812 4.170 0.017 0.000 0.294 263 I C 0.391 176.507 176.117 -0.001 0.000 1.127 263 I CA -0.230 61.006 61.300 -0.106 0.000 1.247 263 I CB 0.458 38.255 38.000 -0.340 0.000 1.460 263 I HN 0.251 nan 8.210 nan 0.000 0.511 264 I N 3.183 123.748 120.570 -0.007 0.000 2.908 264 I HA 0.530 4.710 4.170 0.017 0.000 0.300 264 I C 0.340 176.079 176.117 -0.629 0.000 1.385 264 I CA -0.523 60.633 61.300 -0.241 0.000 1.004 264 I CB 1.942 39.837 38.000 -0.175 0.000 1.309 264 I HN 0.482 nan 8.210 nan 0.000 0.449 265 G N 0.000 108.121 108.800 -1.131 0.000 5.446 265 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 265 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 265 G CA 0.000 44.467 45.100 -1.055 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925