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 3ekg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSIPTIKQV RAFVLRGGGA DYHDQGDGHW IDDHISTPXG KYPEYRQSRR DATA SEQUENCE SFGINVLGTL VVEIEASDGN VGFAVTTGGE PAAYIVEKHL ARFLEGARVT DATA SEQUENCE DIERIWDQXY NSTLYYGRKG LVINTISGVD LALWDLLGKV RREPVHQLLG DATA SEQUENCE GAVRDELQFY ATGARPDLAQ KXGFIGGKXP LHHGPSEGEE GLKKNLEELA DATA SEQUENCE TXRERVGPDF WLXFDCWXSL DLNYATRLAR GAREYGLKWI EEALPPDDYW DATA SEQUENCE GYAELRRNAP TGXXVTTGEH EATRWGFRXL LEXGCCDIIQ PDVGWCGGVT DATA SEQUENCE ELLKISALAD AHNALVVPHG SSVYSYHFVA TRQNSPFAEF LXXAPKADQV DATA SEQUENCE VPXFHPQLLG EPVPENGRXR LSRLDQPGFG VTLNPECQLH RPYTH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 L N 2.537 123.761 121.223 0.001 0.000 2.540 3 L HA 0.396 4.736 4.340 0.000 0.000 0.276 3 L C 0.443 177.313 176.870 0.001 0.000 1.212 3 L CA 0.711 55.552 54.840 0.001 0.000 0.893 3 L CB 0.655 42.714 42.059 -0.000 0.000 1.138 3 L HN 0.678 nan 8.230 nan 0.000 0.491 4 S N 5.988 121.689 115.700 0.002 0.000 2.455 4 S HA 0.358 4.828 4.470 0.000 0.000 0.278 4 S C -0.037 174.564 174.600 0.002 0.000 1.216 4 S CA -0.845 57.357 58.200 0.003 0.000 1.055 4 S CB -0.354 62.848 63.200 0.005 0.000 0.939 4 S HN 0.451 nan 8.310 nan 0.000 0.494 5 I N 8.360 128.930 120.570 -0.000 0.000 2.352 5 I HA 0.315 4.485 4.170 0.000 0.000 0.290 5 I C -1.437 174.680 176.117 0.001 0.000 1.036 5 I CA -2.503 58.796 61.300 -0.003 0.000 1.336 5 I CB 0.430 38.425 38.000 -0.008 0.000 1.407 5 I HN 0.510 nan 8.210 nan 0.000 0.497 6 P HA 0.232 nan 4.420 nan 0.000 0.274 6 P C -0.337 176.968 177.300 0.008 0.000 1.246 6 P CA -0.150 62.955 63.100 0.008 0.000 0.795 6 P CB 0.774 32.481 31.700 0.012 0.000 1.006 7 T N -2.171 112.391 114.554 0.013 0.000 2.948 7 T HA 0.585 4.935 4.350 0.000 0.000 0.285 7 T C 0.493 175.206 174.700 0.022 0.000 1.019 7 T CA -0.933 61.177 62.100 0.016 0.000 1.013 7 T CB 0.633 69.511 68.868 0.017 0.000 1.117 7 T HN 0.226 nan 8.240 nan 0.000 0.533 8 I N 1.912 122.498 120.570 0.027 0.000 2.352 8 I HA 0.253 4.423 4.170 0.000 0.000 0.290 8 I C 1.532 177.673 176.117 0.040 0.000 1.036 8 I CA -0.472 60.850 61.300 0.037 0.000 1.336 8 I CB 1.270 39.294 38.000 0.041 0.000 1.407 8 I HN 0.832 nan 8.210 nan 0.000 0.497 9 K N 5.265 125.691 120.400 0.044 0.000 2.099 9 K HA 0.099 4.420 4.320 0.000 0.000 0.203 9 K C 0.568 177.198 176.600 0.049 0.000 1.047 9 K CA 0.882 57.193 56.287 0.040 0.000 0.963 9 K CB 0.479 33.000 32.500 0.036 0.000 0.759 9 K HN 0.658 nan 8.250 nan 0.000 0.451 10 Q N 0.206 120.045 119.800 0.066 0.000 2.391 10 Q HA 0.306 4.646 4.340 0.000 0.000 0.279 10 Q C -2.000 174.066 176.000 0.110 0.000 1.028 10 Q CA -0.785 55.070 55.803 0.088 0.000 0.836 10 Q CB 2.590 31.363 28.738 0.059 0.000 1.414 10 Q HN -0.003 nan 8.270 nan 0.000 0.397 11 V N 2.888 122.889 119.914 0.145 0.000 2.555 11 V HA 0.654 4.774 4.120 0.000 0.000 0.302 11 V C -0.583 175.589 176.094 0.129 0.000 1.038 11 V CA -0.569 61.799 62.300 0.113 0.000 0.887 11 V CB 1.797 33.649 31.823 0.049 0.000 0.991 11 V HN 0.699 nan 8.190 nan 0.000 0.434 12 R N 2.481 123.022 120.500 0.069 0.000 2.686 12 R HA 0.851 5.192 4.340 0.000 0.000 0.283 12 R C -0.963 175.228 176.300 -0.182 0.000 0.978 12 R CA -0.645 55.404 56.100 -0.086 0.000 0.897 12 R CB 2.434 32.660 30.300 -0.123 0.000 1.192 12 R HN 0.788 nan 8.270 nan 0.000 0.457 13 A N 3.009 125.619 122.820 -0.350 0.000 2.343 13 A HA 0.788 5.108 4.320 0.000 0.000 0.316 13 A C -1.239 176.093 177.584 -0.420 0.000 1.104 13 A CA -0.493 51.418 52.037 -0.209 0.000 0.768 13 A CB 0.591 19.574 19.000 -0.028 0.000 1.213 13 A HN 0.550 nan 8.150 nan 0.000 0.456 14 F N 0.849 120.867 119.950 0.112 0.000 2.611 14 F HA 0.687 5.214 4.527 0.001 0.000 0.324 14 F C 0.052 175.915 175.800 0.106 0.000 1.061 14 F CA -0.905 57.157 58.000 0.103 0.000 0.954 14 F CB 2.260 41.303 39.000 0.070 0.000 1.301 14 F HN 0.320 nan 8.300 nan 0.000 0.482 15 V N 2.522 122.627 119.914 0.319 0.000 2.628 15 V HA 0.604 4.725 4.120 0.000 0.000 0.306 15 V C -1.185 174.992 176.094 0.138 0.000 1.045 15 V CA -0.671 61.737 62.300 0.180 0.000 0.905 15 V CB 2.007 33.897 31.823 0.110 0.000 0.997 15 V HN 0.511 nan 8.190 nan 0.000 0.436 16 L N 4.872 126.138 121.223 0.071 0.000 2.422 16 L HA 0.789 5.130 4.340 0.000 0.000 0.264 16 L C -0.595 176.268 176.870 -0.011 0.000 0.984 16 L CA -0.337 54.519 54.840 0.026 0.000 0.819 16 L CB 2.092 44.159 42.059 0.014 0.000 1.330 16 L HN 0.535 nan 8.230 nan 0.000 0.410 17 R N 2.442 122.926 120.500 -0.026 0.000 2.807 17 R HA 0.856 5.197 4.340 0.000 0.000 0.276 17 R C -0.645 175.625 176.300 -0.050 0.000 0.979 17 R CA -0.671 55.405 56.100 -0.041 0.000 0.928 17 R CB 1.589 31.866 30.300 -0.038 0.000 1.191 17 R HN 0.795 nan 8.270 nan 0.000 0.471 18 G N 0.709 109.474 108.800 -0.058 0.000 3.081 18 G HA2 0.275 4.235 3.960 0.000 0.000 0.603 18 G HA3 0.275 4.235 3.960 0.000 0.000 0.603 18 G C 0.426 175.279 174.900 -0.079 0.000 1.106 18 G CA 0.307 45.372 45.100 -0.059 0.000 1.001 18 G HN 1.056 nan 8.290 nan 0.000 0.445 19 G N 0.909 109.658 108.800 -0.085 0.000 2.569 19 G HA2 0.406 4.366 3.960 0.000 0.000 0.259 19 G HA3 0.406 4.366 3.960 0.000 0.000 0.259 19 G C 1.497 176.300 174.900 -0.162 0.000 1.263 19 G CA 1.691 46.733 45.100 -0.097 0.000 0.928 19 G HN 3.101 nan 8.290 nan 0.000 0.572 20 G N -1.743 106.958 108.800 -0.165 0.000 2.539 20 G HA2 0.224 4.185 3.960 0.000 0.000 0.256 20 G HA3 0.224 4.185 3.960 0.000 0.000 0.256 20 G C 1.665 176.126 174.900 -0.731 0.000 1.233 20 G CA 2.300 47.224 45.100 -0.294 0.000 0.936 20 G HN 2.518 nan 8.290 nan 0.000 0.571 21 A N -0.598 121.601 122.820 -1.036 0.000 1.917 21 A HA 0.050 4.371 4.320 0.000 0.000 0.219 21 A C 1.511 178.513 177.584 -0.969 0.000 1.182 21 A CA 2.570 53.714 52.037 -1.488 0.000 0.633 21 A CB -0.483 18.055 19.000 -0.770 0.000 0.819 21 A HN 1.154 nan 8.150 nan 0.000 0.448 22 D N -0.971 119.128 120.400 -0.502 0.000 2.435 22 D HA 0.253 4.893 4.640 0.000 0.000 0.230 22 D C 0.619 176.761 176.300 -0.264 0.000 1.215 22 D CA -0.395 53.456 54.000 -0.248 0.000 0.947 22 D CB -0.213 40.535 40.800 -0.088 0.000 1.048 22 D HN 0.422 nan 8.370 nan 0.000 0.512 23 Y N 1.677 121.918 120.300 -0.098 0.000 2.181 23 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 23 Y C 1.731 177.350 175.900 -0.468 0.000 1.179 23 Y CA 1.499 59.424 58.100 -0.291 0.000 1.179 23 Y CB -0.584 37.657 38.460 -0.365 0.000 0.973 23 Y HN 0.606 nan 8.280 nan 0.000 0.519 24 H N -1.854 117.262 119.070 0.077 0.000 2.539 24 H HA 0.075 4.631 4.556 0.000 0.000 0.269 24 H C 0.239 175.487 175.328 -0.132 0.000 0.980 24 H CA 0.249 56.240 56.048 -0.095 0.000 1.152 24 H CB -0.008 29.701 29.762 -0.088 0.000 1.407 24 H HN 0.080 nan 8.280 nan 0.000 0.564 25 D N 1.826 122.201 120.400 -0.042 0.000 2.801 25 D HA 0.009 4.649 4.640 0.000 0.000 0.232 25 D C -0.193 176.055 176.300 -0.087 0.000 1.128 25 D CA -0.111 53.854 54.000 -0.060 0.000 1.003 25 D CB -0.123 40.639 40.800 -0.063 0.000 1.110 25 D HN 0.221 nan 8.370 nan 0.000 0.477 26 Q N -0.222 119.513 119.800 -0.109 0.000 2.252 26 Q HA 0.647 4.988 4.340 0.000 0.000 0.256 26 Q C 0.635 176.601 176.000 -0.057 0.000 1.020 26 Q CA -0.989 54.750 55.803 -0.106 0.000 0.913 26 Q CB 1.171 29.774 28.738 -0.226 0.000 1.286 26 Q HN 0.300 nan 8.270 nan 0.000 0.480 27 G N -0.203 108.590 108.800 -0.012 0.000 2.702 27 G HA2 0.329 4.289 3.960 0.000 0.000 0.254 27 G HA3 0.329 4.289 3.960 0.000 0.000 0.254 27 G C -0.531 174.379 174.900 0.016 0.000 1.380 27 G CA -0.457 44.645 45.100 0.003 0.000 1.042 27 G HN 0.410 nan 8.290 nan 0.000 0.557 28 D N -0.781 119.632 120.400 0.022 0.000 2.358 28 D HA 0.397 5.037 4.640 0.000 0.000 0.244 28 D C 1.250 177.582 176.300 0.054 0.000 1.163 28 D CA 1.097 55.114 54.000 0.029 0.000 0.945 28 D CB 0.872 41.685 40.800 0.021 0.000 1.152 28 D HN 0.917 nan 8.370 nan 0.000 0.451 29 G N 0.242 109.076 108.800 0.056 0.000 2.160 29 G HA2 -0.276 3.685 3.960 0.000 0.000 0.251 29 G HA3 -0.276 3.685 3.960 0.000 0.000 0.251 29 G C 0.030 174.981 174.900 0.085 0.000 1.008 29 G CA 0.764 45.902 45.100 0.064 0.000 0.724 29 G HN 0.745 nan 8.290 nan 0.000 0.514 30 H N -0.576 118.492 119.070 -0.003 0.000 2.458 30 H HA 0.434 4.990 4.556 0.001 0.000 0.330 30 H C 1.630 176.935 175.328 -0.037 0.000 1.111 30 H CA -0.629 55.394 56.048 -0.042 0.000 1.245 30 H CB 0.345 30.018 29.762 -0.149 0.000 1.456 30 H HN 0.274 nan 8.280 nan 0.000 0.488 31 W N 4.745 126.175 121.300 0.216 0.000 2.374 31 W HA -0.146 4.514 4.660 0.000 0.000 0.288 31 W C 0.731 177.420 176.519 0.285 0.000 1.218 31 W CA 0.522 58.001 57.345 0.223 0.000 1.245 31 W CB -0.553 29.000 29.460 0.155 0.000 1.126 31 W HN 0.566 nan 8.180 nan 0.000 0.545 32 I N 1.609 121.724 120.570 -0.758 0.000 3.083 32 I HA -0.190 3.980 4.170 0.000 0.000 0.273 32 I C 0.789 176.692 176.117 -0.356 0.000 1.297 32 I CA 1.733 62.432 61.300 -1.001 0.000 1.452 32 I CB -0.372 36.811 38.000 -1.362 0.000 1.078 32 I HN -0.133 nan 8.210 nan 0.000 0.484 33 D N -0.406 119.900 120.400 -0.157 0.000 2.582 33 D HA 0.025 4.665 4.640 0.000 0.000 0.246 33 D C -0.237 176.076 176.300 0.022 0.000 1.334 33 D CA -0.177 53.765 54.000 -0.096 0.000 0.805 33 D CB 0.155 40.885 40.800 -0.116 0.000 1.087 33 D HN 0.041 nan 8.370 nan 0.000 0.499 34 D N 0.126 120.604 120.400 0.130 0.000 2.500 34 D HA 0.077 4.717 4.640 0.000 0.000 0.219 34 D C -0.088 176.383 176.300 0.286 0.000 1.137 34 D CA -0.029 54.084 54.000 0.187 0.000 0.946 34 D CB -0.418 40.509 40.800 0.211 0.000 1.022 34 D HN 0.171 nan 8.370 nan 0.000 0.518 35 H N 3.421 122.549 119.070 0.096 0.000 2.713 35 H HA -0.173 4.384 4.556 0.001 0.000 0.311 35 H C -0.490 174.959 175.328 0.201 0.000 1.175 35 H CA 0.166 56.276 56.048 0.105 0.000 1.143 35 H CB -0.723 29.054 29.762 0.024 0.000 1.434 35 H HN 0.379 nan 8.280 nan 0.000 0.418 36 I N 1.264 121.950 120.570 0.193 0.000 2.556 36 I HA -0.024 4.146 4.170 0.000 0.000 0.284 36 I C 1.383 177.539 176.117 0.065 0.000 1.114 36 I CA 0.406 61.782 61.300 0.127 0.000 1.418 36 I CB 1.029 39.028 38.000 -0.002 0.000 1.394 36 I HN 0.247 nan 8.210 nan 0.000 0.552 37 S N 5.344 121.091 115.700 0.078 0.000 2.531 37 S HA 0.389 4.859 4.470 0.000 0.000 0.279 37 S C 0.157 174.852 174.600 0.159 0.000 1.305 37 S CA -0.246 58.000 58.200 0.076 0.000 1.058 37 S CB -0.000 63.229 63.200 0.049 0.000 0.899 37 S HN 0.864 nan 8.310 nan 0.000 0.493 38 T N 3.017 117.665 114.554 0.156 0.000 2.812 38 T HA 0.686 5.036 4.350 0.000 0.000 0.294 38 T C -3.075 171.676 174.700 0.084 0.000 1.159 38 T CA -1.738 60.524 62.100 0.270 0.000 1.008 38 T CB 0.778 69.869 68.868 0.371 0.000 1.289 38 T HN 0.349 nan 8.240 nan 0.000 0.514 42 K N -0.001 120.305 120.400 -0.156 0.000 2.442 42 K HA 0.066 4.386 4.320 0.000 0.000 0.198 42 K C -0.279 176.135 176.600 -0.310 0.000 1.042 42 K CA 0.383 56.501 56.287 -0.281 0.000 0.958 42 K CB -0.154 32.085 32.500 -0.435 0.000 0.766 42 K HN 0.301 nan 8.250 nan 0.000 0.474 43 Y N 1.114 121.450 120.300 0.059 0.000 2.417 43 Y HA 0.268 4.819 4.550 0.000 0.000 0.336 43 Y C -1.802 174.146 175.900 0.081 0.000 0.961 43 Y CA -2.985 55.175 58.100 0.099 0.000 1.215 43 Y CB 1.621 40.213 38.460 0.220 0.000 1.120 43 Y HN -0.100 nan 8.280 nan 0.000 0.499 44 P HA -0.227 nan 4.420 nan 0.000 0.217 44 P C 0.689 178.013 177.300 0.039 0.000 1.151 44 P CA 1.771 64.923 63.100 0.087 0.000 0.849 44 P CB 0.399 32.137 31.700 0.064 0.000 0.787 45 E N -2.381 117.806 120.200 -0.021 0.000 2.338 45 E HA -0.148 4.202 4.350 0.000 0.000 0.197 45 E C 0.691 177.074 176.600 -0.362 0.000 1.007 45 E CA 1.067 57.324 56.400 -0.239 0.000 0.849 45 E CB -0.830 28.619 29.700 -0.420 0.000 0.774 45 E HN 0.485 nan 8.360 nan 0.000 0.506 46 Y N -0.737 119.630 120.300 0.112 0.000 2.660 46 Y HA 0.350 4.901 4.550 0.001 0.000 0.254 46 Y C 1.710 177.684 175.900 0.124 0.000 1.176 46 Y CA -0.618 57.569 58.100 0.146 0.000 1.195 46 Y CB 0.350 38.940 38.460 0.217 0.000 1.190 46 Y HN -0.092 nan 8.280 nan 0.000 0.535 47 R N 0.203 120.780 120.500 0.128 0.000 2.100 47 R HA -0.122 4.219 4.340 0.000 0.000 0.220 47 R C 2.022 178.195 176.300 -0.213 0.000 1.091 47 R CA 1.148 57.227 56.100 -0.035 0.000 0.986 47 R CB 0.234 30.492 30.300 -0.070 0.000 0.888 47 R HN 0.239 nan 8.270 nan 0.000 0.444 48 Q N 0.365 120.101 119.800 -0.106 0.000 2.123 48 Q HA 0.022 4.363 4.340 0.000 0.000 0.199 48 Q C -0.124 175.862 176.000 -0.024 0.000 0.966 48 Q CA 1.125 56.894 55.803 -0.058 0.000 0.845 48 Q CB 0.229 28.996 28.738 0.048 0.000 0.907 48 Q HN 0.134 nan 8.270 nan 0.000 0.439 49 S N -0.734 114.955 115.700 -0.019 0.000 2.561 49 S HA 0.423 4.894 4.470 0.000 0.000 0.303 49 S C 0.073 174.588 174.600 -0.142 0.000 1.110 49 S CA -0.770 57.393 58.200 -0.062 0.000 1.034 49 S CB 0.838 64.005 63.200 -0.055 0.000 1.010 49 S HN 0.377 nan 8.310 nan 0.000 0.482 50 R N 2.719 123.039 120.500 -0.301 0.000 2.148 50 R HA 0.060 4.401 4.340 0.000 0.000 0.223 50 R C 1.927 177.633 176.300 -0.990 0.000 1.088 50 R CA 0.859 56.489 56.100 -0.783 0.000 0.985 50 R CB -0.056 29.809 30.300 -0.725 0.000 0.880 50 R HN 0.626 nan 8.270 nan 0.000 0.451 51 R N 0.464 120.674 120.500 -0.484 0.000 2.148 51 R HA -0.081 4.260 4.340 0.000 0.000 0.227 51 R C 2.449 178.602 176.300 -0.246 0.000 1.103 51 R CA 1.608 57.503 56.100 -0.342 0.000 0.983 51 R CB -0.233 29.954 30.300 -0.188 0.000 0.874 51 R HN 0.243 nan 8.270 nan 0.000 0.451 52 S N 1.190 116.799 115.700 -0.151 0.000 2.419 52 S HA -0.155 4.316 4.470 0.000 0.000 0.233 52 S C 1.613 176.359 174.600 0.242 0.000 1.016 52 S CA 1.076 59.315 58.200 0.066 0.000 0.974 52 S CB -0.408 62.869 63.200 0.128 0.000 0.786 52 S HN 0.510 nan 8.310 nan 0.000 0.492 53 F N 0.472 120.494 119.950 0.121 0.000 2.727 53 F HA 0.666 5.194 4.527 0.001 0.000 0.302 53 F C 1.231 176.979 175.800 -0.086 0.000 1.097 53 F CA -0.847 57.099 58.000 -0.090 0.000 1.330 53 F CB -0.540 38.303 39.000 -0.261 0.000 1.084 53 F HN 0.289 nan 8.300 nan 0.000 0.578 54 G N 1.670 110.401 108.800 -0.115 0.000 2.140 54 G HA2 -0.291 3.669 3.960 0.000 0.000 0.211 54 G HA3 -0.291 3.669 3.960 0.000 0.000 0.211 54 G C 0.733 175.573 174.900 -0.100 0.000 1.013 54 G CA 0.205 45.267 45.100 -0.064 0.000 0.705 54 G HN 0.580 nan 8.290 nan 0.000 0.508 55 I N 0.563 120.925 120.570 -0.347 0.000 2.916 55 I HA -0.057 4.113 4.170 0.000 0.000 0.267 55 I C 1.686 177.741 176.117 -0.103 0.000 1.263 55 I CA 1.547 62.705 61.300 -0.238 0.000 1.471 55 I CB 0.048 37.722 38.000 -0.543 0.000 1.089 55 I HN 0.415 nan 8.210 nan 0.000 0.468 56 N N 0.018 118.654 118.700 -0.107 0.000 2.275 56 N HA -0.033 4.707 4.740 0.000 0.000 0.236 56 N C 0.983 176.471 175.510 -0.037 0.000 1.154 56 N CA 0.063 53.083 53.050 -0.049 0.000 0.866 56 N CB 0.108 38.553 38.487 -0.070 0.000 1.093 56 N HN 0.199 nan 8.380 nan 0.000 0.515 57 V N 0.322 120.219 119.914 -0.029 0.000 3.041 57 V HA 0.090 4.210 4.120 0.000 0.000 0.260 57 V C 1.719 177.805 176.094 -0.013 0.000 1.105 57 V CA 0.942 63.230 62.300 -0.020 0.000 1.125 57 V CB -0.162 31.654 31.823 -0.012 0.000 0.730 57 V HN 0.281 nan 8.190 nan 0.000 0.479 58 L N -0.245 120.974 121.223 -0.006 0.000 2.189 58 L HA 0.511 4.851 4.340 0.000 0.000 0.199 58 L C 1.487 178.355 176.870 -0.003 0.000 1.074 58 L CA 0.895 55.734 54.840 -0.001 0.000 0.783 58 L CB -0.832 41.227 42.059 0.001 0.000 0.955 58 L HN 0.464 nan 8.230 nan 0.000 0.460 59 G N -0.018 108.777 108.800 -0.008 0.000 2.615 59 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 59 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 59 G C -0.337 174.551 174.900 -0.020 0.000 1.339 59 G CA -0.402 44.685 45.100 -0.022 0.000 0.884 59 G HN 0.097 nan 8.290 nan 0.000 0.559 60 T N 0.645 115.182 114.554 -0.029 0.000 2.837 60 T HA 0.545 4.896 4.350 0.000 0.000 0.285 60 T C 0.049 174.770 174.700 0.035 0.000 0.984 60 T CA 0.060 62.144 62.100 -0.027 0.000 1.049 60 T CB 1.567 70.392 68.868 -0.072 0.000 0.947 60 T HN 1.159 nan 8.240 nan 0.000 0.472 61 L N 4.631 125.886 121.223 0.054 0.000 2.282 61 L HA 0.697 5.037 4.340 0.000 0.000 0.288 61 L C -1.020 175.926 176.870 0.128 0.000 1.033 61 L CA -0.376 54.523 54.840 0.100 0.000 0.807 61 L CB 1.016 43.132 42.059 0.094 0.000 1.209 61 L HN 0.410 nan 8.230 nan 0.000 0.423 62 V N 5.844 125.876 119.914 0.197 0.000 2.448 62 V HA 0.555 4.675 4.120 0.000 0.000 0.295 62 V C -0.415 175.859 176.094 0.300 0.000 1.025 62 V CA -0.643 61.819 62.300 0.270 0.000 0.859 62 V CB 1.762 33.773 31.823 0.313 0.000 0.988 62 V HN 0.574 nan 8.190 nan 0.000 0.431 63 V N 4.540 124.624 119.914 0.282 0.000 2.448 63 V HA 0.503 4.623 4.120 0.000 0.000 0.295 63 V C -0.189 176.097 176.094 0.321 0.000 1.025 63 V CA -0.589 61.855 62.300 0.241 0.000 0.859 63 V CB 1.823 33.740 31.823 0.156 0.000 0.988 63 V HN 0.906 nan 8.190 nan 0.000 0.431 64 E N 4.578 124.963 120.200 0.310 0.000 2.199 64 E HA 0.648 4.998 4.350 0.000 0.000 0.269 64 E C -1.304 175.432 176.600 0.225 0.000 0.899 64 E CA -0.677 55.918 56.400 0.324 0.000 0.772 64 E CB 2.883 32.811 29.700 0.379 0.000 1.155 64 E HN 0.531 nan 8.360 nan 0.000 0.408 65 I N 2.239 122.934 120.570 0.208 0.000 2.468 65 I HA 0.196 4.367 4.170 0.000 0.000 0.284 65 I C -0.330 175.869 176.117 0.136 0.000 1.038 65 I CA -0.467 60.923 61.300 0.149 0.000 1.083 65 I CB 1.770 39.846 38.000 0.127 0.000 1.223 65 I HN 0.422 nan 8.210 nan 0.000 0.443 66 E N 5.357 125.626 120.200 0.115 0.000 2.200 66 E HA 0.669 5.019 4.350 0.000 0.000 0.283 66 E C -0.746 175.897 176.600 0.072 0.000 1.015 66 E CA -0.461 55.996 56.400 0.095 0.000 0.819 66 E CB 1.534 31.287 29.700 0.087 0.000 1.081 66 E HN 0.722 nan 8.360 nan 0.000 0.397 67 A N 2.565 125.423 122.820 0.063 0.000 2.281 67 A HA 0.272 4.593 4.320 0.000 0.000 0.329 67 A C 0.980 178.587 177.584 0.038 0.000 1.122 67 A CA -0.050 52.015 52.037 0.046 0.000 0.850 67 A CB 1.036 20.060 19.000 0.040 0.000 1.207 67 A HN 0.798 nan 8.150 nan 0.000 0.495 68 S N -0.104 115.614 115.700 0.030 0.000 2.469 68 S HA -0.160 4.310 4.470 0.000 0.000 0.238 68 S C 0.780 175.395 174.600 0.023 0.000 0.998 68 S CA 1.524 59.739 58.200 0.025 0.000 0.957 68 S CB -0.397 62.815 63.200 0.020 0.000 0.764 68 S HN 0.812 nan 8.310 nan 0.000 0.514 69 D N -0.049 120.366 120.400 0.025 0.000 2.339 69 D HA 0.281 4.921 4.640 0.000 0.000 0.217 69 D C 1.418 177.735 176.300 0.028 0.000 1.050 69 D CA 0.570 54.584 54.000 0.024 0.000 0.856 69 D CB -0.402 40.411 40.800 0.021 0.000 0.922 69 D HN 0.547 nan 8.370 nan 0.000 0.518 70 G N 0.027 108.847 108.800 0.034 0.000 2.234 70 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 70 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 70 G C 0.241 175.170 174.900 0.049 0.000 0.997 70 G CA -0.185 44.938 45.100 0.038 0.000 0.623 70 G HN 0.392 nan 8.290 nan 0.000 0.514 71 N N 0.327 119.057 118.700 0.051 0.000 2.479 71 N HA 0.418 5.158 4.740 0.000 0.000 0.257 71 N C -0.232 175.329 175.510 0.084 0.000 1.232 71 N CA 0.633 53.722 53.050 0.065 0.000 0.920 71 N CB 1.603 40.124 38.487 0.057 0.000 1.105 71 N HN 0.241 nan 8.380 nan 0.000 0.444 72 V N 0.731 120.712 119.914 0.113 0.000 2.525 72 V HA 0.510 4.630 4.120 0.000 0.000 0.299 72 V C 0.586 176.811 176.094 0.218 0.000 1.034 72 V CA -0.946 61.444 62.300 0.149 0.000 0.863 72 V CB 1.654 33.560 31.823 0.140 0.000 0.999 72 V HN 0.725 nan 8.190 nan 0.000 0.423 73 G N 3.387 112.323 108.800 0.226 0.000 2.434 73 G HA2 0.865 4.826 3.960 0.000 0.000 0.330 73 G HA3 0.865 4.826 3.960 0.000 0.000 0.330 73 G C -1.166 173.968 174.900 0.389 0.000 1.155 73 G CA -0.519 44.745 45.100 0.272 0.000 0.917 73 G HN 0.893 nan 8.290 nan 0.000 0.493 74 F N -0.950 119.127 119.950 0.212 0.000 2.741 74 F HA 0.869 5.396 4.527 0.001 0.000 0.313 74 F C -0.588 175.353 175.800 0.234 0.000 1.153 74 F CA -1.129 56.994 58.000 0.204 0.000 0.931 74 F CB 1.377 40.488 39.000 0.185 0.000 1.335 74 F HN 0.984 nan 8.300 nan 0.000 0.460 75 A N 0.931 123.827 122.820 0.127 0.000 2.612 75 A HA 0.787 5.107 4.320 0.000 0.000 0.293 75 A C -1.668 175.980 177.584 0.107 0.000 1.075 75 A CA -0.281 51.693 52.037 -0.105 0.000 0.680 75 A CB 1.365 20.180 19.000 -0.309 0.000 1.279 75 A HN 2.102 nan 8.150 nan 0.000 0.411 76 V N -1.620 118.311 119.914 0.028 0.000 2.735 76 V HA 0.999 5.120 4.120 0.000 0.000 0.310 76 V C -0.331 175.742 176.094 -0.034 0.000 1.061 76 V CA 0.179 62.532 62.300 0.087 0.000 0.913 76 V CB 1.155 33.080 31.823 0.169 0.000 1.005 76 V HN 1.700 nan 8.190 nan 0.000 0.428 77 T N 1.276 115.818 114.554 -0.019 0.000 2.665 77 T HA 0.498 4.848 4.350 0.000 0.000 0.303 77 T C -0.661 174.073 174.700 0.057 0.000 1.334 77 T CA -0.027 62.094 62.100 0.035 0.000 1.011 77 T CB 1.899 70.827 68.868 0.101 0.000 1.573 77 T HN 0.994 nan 8.240 nan 0.000 0.492 78 T N 1.139 115.808 114.554 0.193 0.000 2.771 78 T HA 0.592 4.942 4.350 0.000 0.000 0.291 78 T C 0.916 175.653 174.700 0.063 0.000 0.954 78 T CA 0.491 62.658 62.100 0.112 0.000 1.045 78 T CB 0.966 69.927 68.868 0.155 0.000 0.917 78 T HN 0.958 nan 8.240 nan 0.000 0.484 79 G N 1.226 110.049 108.800 0.038 0.000 3.953 79 G HA2 0.411 4.372 3.960 0.000 0.000 0.175 79 G HA3 0.411 4.372 3.960 0.000 0.000 0.175 79 G C 0.649 175.579 174.900 0.050 0.000 0.875 79 G CA 0.428 45.553 45.100 0.040 0.000 0.908 79 G HN 1.228 nan 8.290 nan 0.000 0.367 80 G N 0.780 109.614 108.800 0.056 0.000 2.574 80 G HA2 -0.356 3.604 3.960 0.000 0.000 0.282 80 G HA3 -0.356 3.604 3.960 0.000 0.000 0.282 80 G C 0.783 175.745 174.900 0.103 0.000 1.257 80 G CA 1.331 46.468 45.100 0.062 0.000 0.956 80 G HN 0.871 nan 8.290 nan 0.000 0.560 81 E N 1.223 121.483 120.200 0.099 0.000 2.051 81 E HA -0.090 4.261 4.350 0.000 0.000 0.192 81 E C 0.483 177.239 176.600 0.260 0.000 0.991 81 E CA 1.743 58.251 56.400 0.178 0.000 0.799 81 E CB -0.411 29.357 29.700 0.114 0.000 0.748 81 E HN 0.398 nan 8.360 nan 0.000 0.449 82 P HA -0.161 nan 4.420 nan 0.000 0.218 82 P C 0.971 178.366 177.300 0.159 0.000 1.149 82 P CA 1.788 64.964 63.100 0.127 0.000 0.817 82 P CB 0.006 31.734 31.700 0.047 0.000 0.785 83 A N 0.631 123.533 122.820 0.137 0.000 1.930 83 A HA 0.023 4.343 4.320 0.000 0.000 0.217 83 A C 2.511 180.184 177.584 0.148 0.000 1.175 83 A CA 1.861 53.973 52.037 0.125 0.000 0.627 83 A CB -1.472 17.584 19.000 0.094 0.000 0.815 83 A HN 0.217 nan 8.150 nan 0.000 0.443 84 A N -1.421 121.515 122.820 0.194 0.000 1.933 84 A HA -0.133 4.188 4.320 0.000 0.000 0.218 84 A C 2.098 179.798 177.584 0.193 0.000 1.175 84 A CA 1.633 53.800 52.037 0.215 0.000 0.628 84 A CB -0.807 18.370 19.000 0.295 0.000 0.814 84 A HN 0.730 nan 8.150 nan 0.000 0.444 85 Y N 0.505 120.811 120.300 0.009 0.000 2.128 85 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 85 Y C 2.036 177.815 175.900 -0.202 0.000 1.154 85 Y CA 2.016 59.855 58.100 -0.435 0.000 1.149 85 Y CB -0.238 37.940 38.460 -0.470 0.000 0.976 85 Y HN 0.275 nan 8.280 nan 0.000 0.505 86 I N -1.039 119.632 120.570 0.170 0.000 2.208 86 I HA -0.333 3.838 4.170 0.000 0.000 0.245 86 I C 2.215 178.352 176.117 0.033 0.000 1.097 86 I CA 1.335 62.736 61.300 0.169 0.000 1.363 86 I CB -0.590 37.541 38.000 0.218 0.000 1.051 86 I HN 0.123 nan 8.210 nan 0.000 0.413 87 V N 0.614 120.527 119.914 -0.000 0.000 2.261 87 V HA -0.244 3.877 4.120 0.000 0.000 0.246 87 V C 2.504 178.499 176.094 -0.164 0.000 1.047 87 V CA 1.837 64.108 62.300 -0.049 0.000 1.015 87 V CB -0.630 31.186 31.823 -0.011 0.000 0.642 87 V HN 0.405 nan 8.190 nan 0.000 0.446 88 E N 0.113 120.199 120.200 -0.191 0.000 2.047 88 E HA -0.154 4.197 4.350 0.000 0.000 0.191 88 E C 2.232 178.586 176.600 -0.410 0.000 0.987 88 E CA 0.928 57.148 56.400 -0.299 0.000 0.799 88 E CB -0.223 29.433 29.700 -0.074 0.000 0.752 88 E HN 0.466 nan 8.360 nan 0.000 0.449 89 K N -0.346 119.798 120.400 -0.426 0.000 2.305 89 K HA -0.011 4.309 4.320 0.000 0.000 0.199 89 K C 1.815 178.278 176.600 -0.227 0.000 1.047 89 K CA 0.806 56.837 56.287 -0.427 0.000 0.976 89 K CB 0.015 32.016 32.500 -0.833 0.000 0.765 89 K HN 0.381 nan 8.250 nan 0.000 0.474 90 H N -0.598 118.323 119.070 -0.249 0.000 2.274 90 H HA 0.227 4.784 4.556 0.000 0.000 0.271 90 H C 1.904 177.146 175.328 -0.144 0.000 0.945 90 H CA 0.046 56.024 56.048 -0.118 0.000 1.200 90 H CB 0.522 30.323 29.762 0.065 0.000 1.456 90 H HN -0.131 nan 8.280 nan 0.000 0.536 91 L N 0.784 121.994 121.223 -0.022 0.000 2.156 91 L HA 0.000 4.340 4.340 0.000 0.000 0.208 91 L C 2.842 179.647 176.870 -0.109 0.000 1.095 91 L CA 0.752 55.587 54.840 -0.009 0.000 0.770 91 L CB -0.438 41.622 42.059 0.002 0.000 0.914 91 L HN 0.342 nan 8.230 nan 0.000 0.439 92 A N 1.663 124.342 122.820 -0.236 0.000 1.958 92 A HA -0.267 4.053 4.320 0.000 0.000 0.221 92 A C 2.422 179.865 177.584 -0.235 0.000 1.178 92 A CA 2.159 54.033 52.037 -0.272 0.000 0.642 92 A CB -0.689 17.934 19.000 -0.628 0.000 0.816 92 A HN 0.588 nan 8.150 nan 0.000 0.453 93 R N -1.632 118.635 120.500 -0.388 0.000 2.159 93 R HA -0.125 4.215 4.340 0.000 0.000 0.237 93 R C 1.323 177.399 176.300 -0.374 0.000 1.131 93 R CA 1.913 57.764 56.100 -0.414 0.000 0.982 93 R CB -0.681 29.281 30.300 -0.564 0.000 0.868 93 R HN 0.435 nan 8.270 nan 0.000 0.453 94 F N 0.351 120.290 119.950 -0.019 0.000 2.615 94 F HA 0.157 4.685 4.527 0.000 0.000 0.297 94 F C 1.534 177.330 175.800 -0.007 0.000 1.124 94 F CA 0.254 58.246 58.000 -0.013 0.000 1.451 94 F CB -0.016 38.963 39.000 -0.036 0.000 1.103 94 F HN -0.066 nan 8.300 nan 0.000 0.569 95 L N -0.746 120.541 121.223 0.107 0.000 2.362 95 L HA 0.108 4.449 4.340 0.000 0.000 0.204 95 L C 0.677 177.578 176.870 0.051 0.000 1.060 95 L CA 0.469 55.356 54.840 0.078 0.000 0.827 95 L CB -0.552 41.545 42.059 0.063 0.000 1.027 95 L HN -0.137 nan 8.230 nan 0.000 0.474 96 E N 0.452 120.672 120.200 0.034 0.000 2.415 96 E HA 0.304 4.654 4.350 0.000 0.000 0.260 96 E C 0.955 177.574 176.600 0.032 0.000 1.016 96 E CA 0.733 57.157 56.400 0.039 0.000 0.924 96 E CB 0.067 29.798 29.700 0.052 0.000 0.961 96 E HN 0.390 nan 8.360 nan 0.000 0.459 97 G N 2.248 111.068 108.800 0.032 0.000 2.232 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 97 G C 0.387 175.304 174.900 0.029 0.000 0.996 97 G CA -0.182 44.935 45.100 0.027 0.000 0.626 97 G HN 0.788 nan 8.290 nan 0.000 0.509 98 A N 0.496 123.337 122.820 0.035 0.000 2.322 98 A HA 0.763 5.083 4.320 0.000 0.000 0.269 98 A C 0.719 178.315 177.584 0.019 0.000 1.094 98 A CA -0.090 51.967 52.037 0.033 0.000 0.807 98 A CB 0.336 19.363 19.000 0.044 0.000 1.047 98 A HN 0.505 nan 8.150 nan 0.000 0.487 99 R N 0.516 121.023 120.500 0.011 0.000 2.543 99 R HA 0.199 4.540 4.340 0.000 0.000 0.277 99 R C 1.386 177.677 176.300 -0.015 0.000 1.074 99 R CA 0.265 56.365 56.100 -0.000 0.000 1.076 99 R CB 0.708 31.006 30.300 -0.003 0.000 0.993 99 R HN 0.700 nan 8.270 nan 0.000 0.459 100 V N -0.498 119.403 119.914 -0.022 0.000 2.828 100 V HA -0.204 3.916 4.120 0.000 0.000 0.260 100 V C 1.612 177.650 176.094 -0.093 0.000 1.101 100 V CA 2.046 64.319 62.300 -0.046 0.000 1.123 100 V CB -0.950 30.851 31.823 -0.037 0.000 0.704 100 V HN 0.951 nan 8.190 nan 0.000 0.493 101 T N -3.357 111.149 114.554 -0.080 0.000 3.129 101 T HA 0.084 4.435 4.350 0.000 0.000 0.251 101 T C 0.677 175.316 174.700 -0.101 0.000 1.117 101 T CA 0.428 62.462 62.100 -0.109 0.000 1.034 101 T CB -0.425 68.400 68.868 -0.071 0.000 0.968 101 T HN 0.484 nan 8.240 nan 0.000 0.526 102 D N 1.489 121.850 120.400 -0.065 0.000 2.977 102 D HA 0.281 4.921 4.640 0.000 0.000 0.241 102 D C 1.333 177.609 176.300 -0.040 0.000 1.206 102 D CA -0.137 53.842 54.000 -0.033 0.000 0.902 102 D CB -0.284 40.517 40.800 0.001 0.000 1.131 102 D HN 0.459 nan 8.370 nan 0.000 0.447 103 I N 0.346 120.851 120.570 -0.108 0.000 2.127 103 I HA -0.258 3.913 4.170 0.000 0.000 0.241 103 I C 2.316 178.455 176.117 0.037 0.000 1.075 103 I CA 1.025 62.253 61.300 -0.119 0.000 1.334 103 I CB 0.016 37.803 38.000 -0.355 0.000 1.040 103 I HN 0.030 nan 8.210 nan 0.000 0.405 104 E N 0.545 120.770 120.200 0.040 0.000 2.077 104 E HA -0.250 4.100 4.350 0.000 0.000 0.193 104 E C 2.209 178.891 176.600 0.138 0.000 0.989 104 E CA 1.113 57.570 56.400 0.095 0.000 0.800 104 E CB -0.329 29.404 29.700 0.054 0.000 0.746 104 E HN 0.434 nan 8.360 nan 0.000 0.452 105 R N 0.621 121.174 120.500 0.089 0.000 2.066 105 R HA -0.064 4.276 4.340 0.000 0.000 0.232 105 R C 2.527 178.878 176.300 0.086 0.000 1.131 105 R CA 0.958 57.108 56.100 0.083 0.000 0.955 105 R CB -0.225 30.109 30.300 0.056 0.000 0.851 105 R HN 0.095 nan 8.270 nan 0.000 0.432 106 I N -0.551 120.071 120.570 0.088 0.000 2.208 106 I HA -0.307 3.864 4.170 0.000 0.000 0.245 106 I C 2.134 178.294 176.117 0.071 0.000 1.097 106 I CA 1.458 62.804 61.300 0.076 0.000 1.363 106 I CB -0.373 37.676 38.000 0.082 0.000 1.051 106 I HN 0.393 nan 8.210 nan 0.000 0.413 107 W N 2.085 123.384 121.300 -0.001 0.000 2.355 107 W HA -0.294 4.366 4.660 0.000 0.000 0.309 107 W C 2.256 178.783 176.519 0.014 0.000 1.206 107 W CA 2.254 59.611 57.345 0.021 0.000 1.284 107 W CB -0.254 29.234 29.460 0.047 0.000 1.145 107 W HN 0.208 nan 8.180 nan 0.000 0.502 108 D N -0.354 120.265 120.400 0.365 0.000 2.123 108 D HA -0.197 4.443 4.640 0.000 0.000 0.196 108 D C 1.296 177.568 176.300 -0.046 0.000 0.992 108 D CA 1.307 55.460 54.000 0.256 0.000 0.833 108 D CB -0.173 40.759 40.800 0.221 0.000 0.954 108 D HN 0.221 nan 8.370 nan 0.000 0.455 112 N N 0.511 119.105 118.700 -0.177 0.000 2.309 112 N HA -0.077 4.663 4.740 0.000 0.000 0.182 112 N C 1.342 176.761 175.510 -0.152 0.000 1.018 112 N CA 1.719 54.690 53.050 -0.133 0.000 0.876 112 N CB -0.015 38.459 38.487 -0.020 0.000 0.972 112 N HN 0.315 nan 8.380 nan 0.000 0.434 113 S N -0.651 114.913 115.700 -0.227 0.000 2.496 113 S HA -0.022 4.449 4.470 0.000 0.000 0.224 113 S C 1.737 176.415 174.600 0.130 0.000 0.996 113 S CA 0.967 59.164 58.200 -0.006 0.000 0.927 113 S CB 0.141 63.310 63.200 -0.051 0.000 0.774 113 S HN 0.588 nan 8.310 nan 0.000 0.524 114 T N -1.076 113.335 114.554 -0.239 0.000 3.044 114 T HA 0.264 4.614 4.350 0.000 0.000 0.260 114 T C 1.425 175.746 174.700 -0.632 0.000 1.019 114 T CA -0.225 61.576 62.100 -0.499 0.000 0.921 114 T CB -0.169 68.239 68.868 -0.767 0.000 1.053 114 T HN 0.090 nan 8.240 nan 0.000 0.533 115 L N 2.395 123.356 121.223 -0.437 0.000 2.089 115 L HA -0.102 4.238 4.340 0.000 0.000 0.213 115 L C 2.190 178.947 176.870 -0.188 0.000 1.079 115 L CA 1.877 56.473 54.840 -0.406 0.000 0.758 115 L CB -1.158 40.731 42.059 -0.284 0.000 0.891 115 L HN 0.669 nan 8.230 nan 0.000 0.433 116 Y N -1.477 118.789 120.300 -0.057 0.000 2.569 116 Y HA -0.162 4.388 4.550 0.001 0.000 0.293 116 Y C 1.350 177.335 175.900 0.143 0.000 1.144 116 Y CA 1.064 59.193 58.100 0.049 0.000 1.321 116 Y CB -1.090 37.426 38.460 0.092 0.000 0.982 116 Y HN 0.440 nan 8.280 nan 0.000 0.558 117 Y N -1.898 118.114 120.300 -0.480 0.000 2.830 117 Y HA 0.749 5.299 4.550 0.000 0.000 0.255 117 Y C 0.886 176.632 175.900 -0.255 0.000 1.130 117 Y CA -0.632 57.264 58.100 -0.341 0.000 1.217 117 Y CB 0.081 38.276 38.460 -0.441 0.000 1.296 117 Y HN 0.029 nan 8.280 nan 0.000 0.571 118 G N 0.816 109.334 108.800 -0.470 0.000 3.110 118 G HA2 0.438 4.399 3.960 0.000 0.000 0.207 118 G HA3 0.438 4.399 3.960 0.000 0.000 0.207 118 G C 0.435 175.209 174.900 -0.210 0.000 1.841 118 G CA -0.035 44.809 45.100 -0.426 0.000 0.751 118 G HN 0.168 nan 8.290 nan 0.000 0.771 119 R N -1.442 118.940 120.500 -0.197 0.000 1.656 119 R HA -0.153 4.187 4.340 0.000 0.000 0.093 119 R C 0.215 176.603 176.300 0.146 0.000 0.929 119 R CA 2.099 58.219 56.100 0.033 0.000 1.941 119 R CB -1.203 29.104 30.300 0.012 0.000 0.482 119 R HN 0.472 nan 8.270 nan 0.000 0.706 120 K N -0.959 119.477 120.400 0.059 0.000 2.466 120 K HA 0.546 4.867 4.320 0.000 0.000 0.277 120 K C 0.128 176.744 176.600 0.026 0.000 1.039 120 K CA -0.397 55.937 56.287 0.078 0.000 0.904 120 K CB 2.189 34.730 32.500 0.069 0.000 1.506 120 K HN 0.322 nan 8.250 nan 0.000 0.441 121 G N 0.672 109.489 108.800 0.029 0.000 2.562 121 G HA2 -0.308 3.652 3.960 0.000 0.000 0.250 121 G HA3 -0.308 3.652 3.960 0.000 0.000 0.250 121 G C 0.496 175.386 174.900 -0.018 0.000 1.269 121 G CA 0.284 45.377 45.100 -0.012 0.000 0.919 121 G HN 0.544 nan 8.290 nan 0.000 0.574 122 L N 0.331 121.533 121.223 -0.036 0.000 2.054 122 L HA -0.159 4.181 4.340 0.000 0.000 0.220 122 L C 3.183 180.045 176.870 -0.013 0.000 1.081 122 L CA 3.281 58.107 54.840 -0.024 0.000 0.780 122 L CB -0.909 41.145 42.059 -0.009 0.000 0.893 122 L HN 0.866 nan 8.230 nan 0.000 0.438 123 V N -0.284 119.600 119.914 -0.050 0.000 2.332 123 V HA -0.304 3.816 4.120 0.000 0.000 0.248 123 V C 2.439 178.484 176.094 -0.081 0.000 1.055 123 V CA 1.768 63.995 62.300 -0.122 0.000 1.038 123 V CB -0.640 30.984 31.823 -0.332 0.000 0.651 123 V HN 0.422 nan 8.190 nan 0.000 0.450 124 I N 0.412 120.974 120.570 -0.013 0.000 2.439 124 I HA -0.119 4.051 4.170 0.000 0.000 0.251 124 I C 2.192 178.380 176.117 0.117 0.000 1.139 124 I CA 1.260 62.607 61.300 0.078 0.000 1.438 124 I CB -1.662 36.437 38.000 0.165 0.000 1.085 124 I HN 0.353 nan 8.210 nan 0.000 0.427 125 N N 0.913 119.677 118.700 0.107 0.000 2.104 125 N HA -0.141 4.599 4.740 0.000 0.000 0.190 125 N C 1.839 177.421 175.510 0.120 0.000 1.024 125 N CA 1.868 55.013 53.050 0.158 0.000 0.853 125 N CB -0.504 38.033 38.487 0.084 0.000 1.008 125 N HN 0.298 nan 8.380 nan 0.000 0.424 126 T N 0.947 115.539 114.554 0.064 0.000 2.708 126 T HA 0.000 4.351 4.350 0.000 0.000 0.266 126 T C 2.004 176.725 174.700 0.034 0.000 1.037 126 T CA 0.751 62.879 62.100 0.048 0.000 1.146 126 T CB -0.270 68.615 68.868 0.028 0.000 0.865 126 T HN 0.175 nan 8.240 nan 0.000 0.435 127 I N 1.264 121.835 120.570 0.002 0.000 2.208 127 I HA -0.189 3.981 4.170 0.000 0.000 0.245 127 I C 2.668 178.834 176.117 0.082 0.000 1.097 127 I CA 0.970 62.253 61.300 -0.029 0.000 1.363 127 I CB -0.374 37.542 38.000 -0.140 0.000 1.051 127 I HN 0.200 nan 8.210 nan 0.000 0.413 128 S N 0.746 116.529 115.700 0.137 0.000 2.368 128 S HA -0.139 4.332 4.470 0.000 0.000 0.225 128 S C 2.127 176.785 174.600 0.096 0.000 1.030 128 S CA 1.393 59.692 58.200 0.165 0.000 0.999 128 S CB -0.758 62.541 63.200 0.166 0.000 0.844 128 S HN 0.651 nan 8.310 nan 0.000 0.459 129 G N 1.401 110.243 108.800 0.070 0.000 2.421 129 G HA2 -0.161 3.800 3.960 0.000 0.000 0.216 129 G HA3 -0.161 3.800 3.960 0.000 0.000 0.216 129 G C 1.457 176.389 174.900 0.054 0.000 1.171 129 G CA 1.052 46.168 45.100 0.027 0.000 0.775 129 G HN 0.429 nan 8.290 nan 0.000 0.543 130 V N 1.179 121.141 119.914 0.079 0.000 2.343 130 V HA -0.172 3.948 4.120 0.000 0.000 0.247 130 V C 2.429 178.605 176.094 0.138 0.000 1.051 130 V CA 2.301 64.658 62.300 0.094 0.000 1.036 130 V CB -0.518 31.344 31.823 0.066 0.000 0.654 130 V HN 0.462 nan 8.190 nan 0.000 0.451 131 D N -0.038 120.474 120.400 0.187 0.000 2.123 131 D HA -0.176 4.465 4.640 0.000 0.000 0.196 131 D C 2.049 178.577 176.300 0.381 0.000 0.992 131 D CA 1.398 55.584 54.000 0.310 0.000 0.833 131 D CB -0.135 40.929 40.800 0.440 0.000 0.954 131 D HN 0.378 nan 8.370 nan 0.000 0.455 132 L N -0.044 121.327 121.223 0.247 0.000 2.056 132 L HA -0.094 4.246 4.340 0.000 0.000 0.207 132 L C 2.597 179.654 176.870 0.313 0.000 1.078 132 L CA 1.078 56.057 54.840 0.232 0.000 0.749 132 L CB -0.526 41.378 42.059 -0.258 0.000 0.901 132 L HN 0.091 nan 8.230 nan 0.000 0.433 133 A N 0.040 122.963 122.820 0.172 0.000 1.933 133 A HA -0.156 4.164 4.320 0.000 0.000 0.218 133 A C 2.248 179.952 177.584 0.200 0.000 1.175 133 A CA 1.367 53.515 52.037 0.184 0.000 0.628 133 A CB -0.612 18.488 19.000 0.167 0.000 0.814 133 A HN 0.360 nan 8.150 nan 0.000 0.444 134 L N -2.840 118.485 121.223 0.170 0.000 2.056 134 L HA -0.185 4.155 4.340 0.000 0.000 0.207 134 L C 2.544 179.424 176.870 0.018 0.000 1.078 134 L CA 1.216 56.089 54.840 0.055 0.000 0.749 134 L CB -0.465 41.579 42.059 -0.025 0.000 0.901 134 L HN 0.596 nan 8.230 nan 0.000 0.433 135 W N 0.427 121.813 121.300 0.143 0.000 2.402 135 W HA -0.195 4.465 4.660 0.000 0.000 0.286 135 W C 2.346 178.843 176.519 -0.037 0.000 1.221 135 W CA 1.224 58.612 57.345 0.071 0.000 1.257 135 W CB -0.212 29.336 29.460 0.146 0.000 1.120 135 W HN 0.214 nan 8.180 nan 0.000 0.551 136 D N 0.037 120.629 120.400 0.320 0.000 2.117 136 D HA -0.193 4.447 4.640 0.000 0.000 0.198 136 D C 2.041 178.398 176.300 0.094 0.000 0.982 136 D CA 1.237 55.340 54.000 0.172 0.000 0.828 136 D CB -0.268 40.714 40.800 0.303 0.000 0.967 136 D HN -0.002 nan 8.370 nan 0.000 0.464 137 L N 0.037 121.326 121.223 0.110 0.000 2.056 137 L HA -0.010 4.330 4.340 0.000 0.000 0.207 137 L C 2.067 178.950 176.870 0.021 0.000 1.078 137 L CA 1.373 56.258 54.840 0.074 0.000 0.749 137 L CB -0.953 41.149 42.059 0.072 0.000 0.901 137 L HN 0.188 nan 8.230 nan 0.000 0.433 138 L N -0.027 121.185 121.223 -0.019 0.000 2.046 138 L HA -0.007 4.333 4.340 0.000 0.000 0.208 138 L C 2.335 179.191 176.870 -0.023 0.000 1.077 138 L CA 2.071 56.877 54.840 -0.057 0.000 0.747 138 L CB -1.431 40.531 42.059 -0.162 0.000 0.896 138 L HN 0.328 nan 8.230 nan 0.000 0.432 139 G N -0.952 107.837 108.800 -0.018 0.000 2.422 139 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 139 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 139 G C 1.708 176.591 174.900 -0.029 0.000 1.146 139 G CA 0.823 45.893 45.100 -0.050 0.000 0.769 139 G HN 0.406 nan 8.290 nan 0.000 0.547 140 K N -0.166 120.233 120.400 -0.002 0.000 2.097 140 K HA 0.034 4.354 4.320 0.000 0.000 0.205 140 K C 2.548 179.159 176.600 0.018 0.000 1.050 140 K CA 0.809 57.110 56.287 0.023 0.000 0.938 140 K CB -0.166 32.369 32.500 0.058 0.000 0.718 140 K HN 0.202 nan 8.250 nan 0.000 0.442 141 V N 1.250 121.171 119.914 0.012 0.000 2.427 141 V HA -0.202 3.918 4.120 0.000 0.000 0.248 141 V C 1.950 178.045 176.094 0.001 0.000 1.051 141 V CA 1.635 63.940 62.300 0.008 0.000 1.048 141 V CB -0.370 31.452 31.823 -0.001 0.000 0.666 141 V HN 0.252 nan 8.190 nan 0.000 0.456 142 R N -0.669 119.827 120.500 -0.006 0.000 2.297 142 R HA 0.188 4.528 4.340 0.000 0.000 0.197 142 R C 0.597 176.893 176.300 -0.007 0.000 0.943 142 R CA -0.075 56.021 56.100 -0.007 0.000 1.038 142 R CB 0.069 30.363 30.300 -0.011 0.000 0.957 142 R HN 0.380 nan 8.270 nan 0.000 0.484 143 R N 0.988 121.485 120.500 -0.005 0.000 3.531 143 R HA -0.175 4.165 4.340 0.000 0.000 0.280 143 R C -1.049 175.242 176.300 -0.014 0.000 1.130 143 R CA 0.913 57.012 56.100 -0.002 0.000 0.757 143 R CB -1.772 28.531 30.300 0.006 0.000 1.218 143 R HN 0.395 nan 8.270 nan 0.000 0.454 144 E N 0.031 120.209 120.200 -0.035 0.000 2.367 144 E HA 0.381 4.732 4.350 0.000 0.000 0.273 144 E C -2.561 173.968 176.600 -0.117 0.000 0.903 144 E CA -2.337 54.024 56.400 -0.066 0.000 0.764 144 E CB 2.738 32.398 29.700 -0.067 0.000 1.252 144 E HN -0.118 nan 8.360 nan 0.000 0.446 145 P HA -0.007 nan 4.420 nan 0.000 0.272 145 P C 0.914 178.021 177.300 -0.322 0.000 1.223 145 P CA -0.125 62.845 63.100 -0.217 0.000 0.784 145 P CB 1.087 32.650 31.700 -0.229 0.000 0.923 146 V N 2.408 122.085 119.914 -0.395 0.000 2.469 146 V HA -0.284 3.836 4.120 0.000 0.000 0.251 146 V C 2.475 178.504 176.094 -0.108 0.000 1.064 146 V CA 2.699 64.786 62.300 -0.355 0.000 1.066 146 V CB -2.077 29.241 31.823 -0.842 0.000 0.667 146 V HN 0.745 nan 8.190 nan 0.000 0.461 147 H N 0.047 119.231 119.070 0.191 0.000 2.457 147 H HA -0.168 4.388 4.556 0.000 0.000 0.297 147 H C 2.001 177.318 175.328 -0.019 0.000 1.092 147 H CA 1.671 57.748 56.048 0.047 0.000 1.309 147 H CB -0.592 29.182 29.762 0.019 0.000 1.382 147 H HN 0.468 nan 8.280 nan 0.000 0.535 148 Q N 0.191 119.876 119.800 -0.192 0.000 2.378 148 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 148 Q C 1.750 177.731 176.000 -0.032 0.000 0.954 148 Q CA 0.653 56.416 55.803 -0.066 0.000 0.901 148 Q CB 0.256 28.919 28.738 -0.126 0.000 0.981 148 Q HN 0.558 nan 8.270 nan 0.000 0.483 149 L N -0.139 121.065 121.223 -0.031 0.000 2.446 149 L HA 0.046 4.386 4.340 0.000 0.000 0.219 149 L C 1.159 178.048 176.870 0.032 0.000 1.116 149 L CA 0.353 55.227 54.840 0.058 0.000 0.844 149 L CB 0.198 42.370 42.059 0.187 0.000 0.970 149 L HN 0.200 nan 8.230 nan 0.000 0.457 150 L N 0.117 121.298 121.223 -0.069 0.000 2.912 150 L HA 0.326 4.667 4.340 0.000 0.000 0.240 150 L C 1.140 177.933 176.870 -0.129 0.000 1.262 150 L CA 0.165 54.911 54.840 -0.155 0.000 1.058 150 L CB -0.093 41.794 42.059 -0.288 0.000 1.383 150 L HN 0.368 nan 8.230 nan 0.000 0.512 151 G N -0.537 108.226 108.800 -0.063 0.000 2.176 151 G HA2 -0.150 3.811 3.960 0.000 0.000 0.253 151 G HA3 -0.150 3.811 3.960 0.000 0.000 0.253 151 G C 0.632 175.507 174.900 -0.042 0.000 0.979 151 G CA -0.006 45.059 45.100 -0.057 0.000 0.641 151 G HN 0.923 nan 8.290 nan 0.000 0.530 152 G N -0.848 107.946 108.800 -0.011 0.000 2.716 152 G HA2 0.436 4.397 3.960 0.000 0.000 0.686 152 G HA3 0.436 4.397 3.960 0.000 0.000 0.686 152 G C 0.379 175.267 174.900 -0.019 0.000 1.337 152 G CA 0.791 45.910 45.100 0.032 0.000 0.829 152 G HN 2.193 nan 8.290 nan 0.000 0.599 153 A N -0.113 122.690 122.820 -0.029 0.000 2.425 153 A HA 0.665 4.985 4.320 0.000 0.000 0.242 153 A C 1.714 179.238 177.584 -0.099 0.000 1.077 153 A CA 0.855 52.819 52.037 -0.122 0.000 0.781 153 A CB 0.744 19.611 19.000 -0.222 0.000 1.020 153 A HN 2.360 nan 8.150 nan 0.000 0.494 154 V N -0.942 118.906 119.914 -0.109 0.000 3.528 154 V HA 0.362 4.482 4.120 0.000 0.000 0.294 154 V C 0.382 176.426 176.094 -0.083 0.000 1.404 154 V CA 0.335 62.583 62.300 -0.088 0.000 1.065 154 V CB -1.415 30.355 31.823 -0.089 0.000 0.904 154 V HN 0.941 nan 8.190 nan 0.000 0.435 155 R N -1.396 119.044 120.500 -0.100 0.000 2.740 155 R HA 0.563 4.904 4.340 0.000 0.000 0.273 155 R C -0.875 175.358 176.300 -0.111 0.000 0.998 155 R CA -0.605 55.438 56.100 -0.094 0.000 0.900 155 R CB 1.281 31.524 30.300 -0.094 0.000 1.223 155 R HN -0.055 nan 8.270 nan 0.000 0.466 156 D N 0.574 120.917 120.400 -0.096 0.000 2.347 156 D HA -0.030 4.610 4.640 0.000 0.000 0.213 156 D C -0.150 176.082 176.300 -0.114 0.000 0.985 156 D CA 1.104 55.045 54.000 -0.099 0.000 0.879 156 D CB 0.458 41.213 40.800 -0.075 0.000 0.919 156 D HN 0.638 nan 8.370 nan 0.000 0.526 157 E N -0.652 119.475 120.200 -0.121 0.000 2.407 157 E HA 0.420 4.770 4.350 0.000 0.000 0.279 157 E C -1.253 175.250 176.600 -0.162 0.000 1.012 157 E CA -0.806 55.515 56.400 -0.132 0.000 0.800 157 E CB 1.105 30.740 29.700 -0.108 0.000 1.276 157 E HN -0.166 nan 8.360 nan 0.000 0.452 158 L N 1.492 122.589 121.223 -0.209 0.000 2.322 158 L HA 0.406 4.746 4.340 0.000 0.000 0.279 158 L C -0.171 176.448 176.870 -0.419 0.000 1.036 158 L CA -0.858 53.764 54.840 -0.364 0.000 0.807 158 L CB 1.572 43.309 42.059 -0.537 0.000 1.226 158 L HN 0.612 nan 8.230 nan 0.000 0.433 159 Q N 1.722 121.271 119.800 -0.420 0.000 2.337 159 Q HA 0.647 4.988 4.340 0.000 0.000 0.266 159 Q C -1.654 174.165 176.000 -0.302 0.000 1.023 159 Q CA -0.641 55.016 55.803 -0.243 0.000 0.829 159 Q CB 2.136 30.819 28.738 -0.092 0.000 1.306 159 Q HN 0.341 nan 8.270 nan 0.000 0.449 160 F N 1.497 121.518 119.950 0.118 0.000 2.538 160 F HA 0.498 5.025 4.527 0.000 0.000 0.325 160 F C -0.563 175.485 175.800 0.412 0.000 1.066 160 F CA -1.100 57.063 58.000 0.272 0.000 0.946 160 F CB 1.440 40.629 39.000 0.314 0.000 1.199 160 F HN 0.613 nan 8.300 nan 0.000 0.473 161 Y N 0.623 121.247 120.300 0.540 0.000 2.487 161 Y HA 0.893 5.443 4.550 0.000 0.000 0.337 161 Y C -0.903 175.117 175.900 0.200 0.000 1.076 161 Y CA -1.993 56.285 58.100 0.296 0.000 1.115 161 Y CB 0.903 39.474 38.460 0.186 0.000 1.235 161 Y HN 0.702 nan 8.280 nan 0.000 0.468 162 A N 1.950 124.784 122.820 0.024 0.000 2.317 162 A HA 0.677 4.998 4.320 0.000 0.000 0.327 162 A C -0.703 176.846 177.584 -0.057 0.000 1.178 162 A CA -0.752 51.075 52.037 -0.350 0.000 0.817 162 A CB 0.522 18.943 19.000 -0.966 0.000 1.189 162 A HN 0.809 nan 8.150 nan 0.000 0.489 163 T N 1.438 115.942 114.554 -0.084 0.000 2.758 163 T HA 0.720 5.071 4.350 0.000 0.000 0.285 163 T C 0.284 174.836 174.700 -0.246 0.000 0.981 163 T CA 0.371 62.471 62.100 -0.001 0.000 0.965 163 T CB 1.200 70.158 68.868 0.150 0.000 0.927 163 T HN 1.589 nan 8.240 nan 0.000 0.448 164 G N 0.769 109.240 108.800 -0.549 0.000 2.313 164 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 164 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 164 G C 0.199 174.548 174.900 -0.920 0.000 1.356 164 G CA -0.191 44.039 45.100 -1.450 0.000 0.833 164 G HN 0.630 nan 8.290 nan 0.000 0.552 165 A N -0.579 121.658 122.820 -0.971 0.000 2.235 165 A HA 0.321 4.641 4.320 0.000 0.000 0.208 165 A C 1.141 178.613 177.584 -0.186 0.000 1.172 165 A CA 0.842 52.703 52.037 -0.294 0.000 0.786 165 A CB -0.099 18.896 19.000 -0.008 0.000 0.804 165 A HN 0.277 nan 8.150 nan 0.000 0.479 166 R N -0.119 120.227 120.500 -0.256 0.000 2.868 166 R HA 0.205 4.545 4.340 0.000 0.000 0.289 166 R C -2.344 173.894 176.300 -0.104 0.000 1.443 166 R CA -1.976 54.040 56.100 -0.140 0.000 1.651 166 R CB 0.267 30.495 30.300 -0.119 0.000 1.242 166 R HN 0.284 nan 8.270 nan 0.000 0.621 167 P HA -0.175 nan 4.420 nan 0.000 0.219 167 P C 0.531 177.815 177.300 -0.028 0.000 1.146 167 P CA 1.185 64.313 63.100 0.046 0.000 0.808 167 P CB 0.379 32.143 31.700 0.106 0.000 0.779 168 D N 0.545 120.890 120.400 -0.092 0.000 2.144 168 D HA -0.145 4.495 4.640 0.000 0.000 0.200 168 D C 2.118 178.327 176.300 -0.151 0.000 0.978 168 D CA 0.953 54.855 54.000 -0.165 0.000 0.833 168 D CB -1.270 39.462 40.800 -0.113 0.000 0.961 168 D HN 0.232 nan 8.370 nan 0.000 0.470 169 L N 0.222 121.395 121.223 -0.084 0.000 2.217 169 L HA 0.073 4.413 4.340 0.000 0.000 0.211 169 L C 2.727 179.601 176.870 0.007 0.000 1.107 169 L CA 0.830 55.643 54.840 -0.045 0.000 0.783 169 L CB -0.427 41.615 42.059 -0.029 0.000 0.919 169 L HN 0.060 nan 8.230 nan 0.000 0.442 170 A N -0.186 122.653 122.820 0.031 0.000 1.930 170 A HA -0.262 4.058 4.320 0.000 0.000 0.217 170 A C 2.280 180.016 177.584 0.254 0.000 1.175 170 A CA 1.647 53.809 52.037 0.208 0.000 0.627 170 A CB -0.476 18.606 19.000 0.136 0.000 0.815 170 A HN 0.477 nan 8.150 nan 0.000 0.443 171 Q N 0.246 119.978 119.800 -0.112 0.000 2.050 171 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 171 Q C 0.596 176.512 176.000 -0.140 0.000 0.980 171 Q CA 1.214 56.789 55.803 -0.381 0.000 0.840 171 Q CB -0.133 27.980 28.738 -1.042 0.000 0.898 171 Q HN 0.644 nan 8.270 nan 0.000 0.424 175 F N 1.563 121.564 119.950 0.085 0.000 2.545 175 F HA 0.309 4.836 4.527 0.000 0.000 0.348 175 F C 2.135 178.025 175.800 0.149 0.000 1.163 175 F CA 0.248 58.330 58.000 0.136 0.000 1.331 175 F CB 0.758 39.878 39.000 0.201 0.000 1.138 175 F HN 0.129 nan 8.300 nan 0.000 0.602 176 I N -0.890 119.770 120.570 0.150 0.000 3.419 176 I HA 0.421 4.591 4.170 0.000 0.000 0.286 176 I C 0.709 176.422 176.117 -0.672 0.000 1.268 176 I CA 0.535 61.671 61.300 -0.273 0.000 1.414 176 I CB -0.493 37.184 38.000 -0.538 0.000 1.074 176 I HN 0.479 nan 8.210 nan 0.000 0.457 177 G N -0.019 108.496 108.800 -0.474 0.000 2.506 177 G HA2 0.548 4.509 3.960 0.000 0.000 0.292 177 G HA3 0.548 4.509 3.960 0.000 0.000 0.292 177 G C -1.464 173.241 174.900 -0.325 0.000 1.425 177 G CA -0.260 44.270 45.100 -0.950 0.000 0.788 177 G HN 0.244 nan 8.290 nan 0.000 0.490 178 G N -0.137 108.482 108.800 -0.303 0.000 2.737 178 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 178 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 178 G C -0.587 174.245 174.900 -0.112 0.000 1.482 178 G CA -0.389 44.724 45.100 0.020 0.000 1.017 178 G HN 0.595 nan 8.290 nan 0.000 0.529 182 L N 2.534 123.731 121.223 -0.043 0.000 2.367 182 L HA 0.259 4.599 4.340 0.000 0.000 0.275 182 L C 1.071 177.802 176.870 -0.232 0.000 1.129 182 L CA 0.484 55.183 54.840 -0.236 0.000 0.839 182 L CB 0.308 42.204 42.059 -0.271 0.000 1.133 182 L HN 0.466 nan 8.230 nan 0.000 0.453 183 H N 2.725 121.769 119.070 -0.043 0.000 2.648 183 H HA 0.297 4.854 4.556 0.001 0.000 0.265 183 H C -0.591 174.490 175.328 -0.412 0.000 0.961 183 H CA -0.053 55.886 56.048 -0.181 0.000 1.185 183 H CB 0.275 29.842 29.762 -0.325 0.000 1.449 183 H HN 0.492 nan 8.280 nan 0.000 0.523 184 H N -0.297 118.906 119.070 0.222 0.000 2.667 184 H HA 0.424 4.980 4.556 0.000 0.000 0.353 184 H C 0.206 175.552 175.328 0.031 0.000 1.072 184 H CA -0.551 55.599 56.048 0.171 0.000 1.214 184 H CB 1.919 31.779 29.762 0.163 0.000 1.600 184 H HN 0.340 nan 8.280 nan 0.000 0.527 185 G N 1.562 110.381 108.800 0.032 0.000 2.705 185 G HA2 0.281 4.241 3.960 0.000 0.000 0.299 185 G HA3 0.281 4.241 3.960 0.000 0.000 0.299 185 G C -1.703 172.892 174.900 -0.508 0.000 1.315 185 G CA -1.728 43.218 45.100 -0.258 0.000 1.045 185 G HN 0.225 nan 8.290 nan 0.000 0.517 186 P HA -0.180 nan 4.420 nan 0.000 0.217 186 P C 2.229 179.393 177.300 -0.225 0.000 1.151 186 P CA 2.333 65.053 63.100 -0.634 0.000 0.849 186 P CB 0.110 31.562 31.700 -0.413 0.000 0.787 187 S N -0.911 114.689 115.700 -0.167 0.000 2.507 187 S HA -0.127 4.344 4.470 0.000 0.000 0.235 187 S C 1.525 176.110 174.600 -0.025 0.000 0.988 187 S CA 0.893 59.041 58.200 -0.085 0.000 0.944 187 S CB -0.965 62.177 63.200 -0.096 0.000 0.762 187 S HN 0.274 nan 8.310 nan 0.000 0.526 188 E N 1.286 121.484 120.200 -0.004 0.000 2.465 188 E HA 0.300 4.651 4.350 0.000 0.000 0.191 188 E C 1.389 178.025 176.600 0.059 0.000 1.053 188 E CA 0.030 56.462 56.400 0.053 0.000 0.869 188 E CB -0.093 29.681 29.700 0.123 0.000 0.977 188 E HN 0.652 nan 8.360 nan 0.000 0.483 189 G N 2.388 111.229 108.800 0.068 0.000 2.578 189 G HA2 -0.362 3.598 3.960 0.000 0.000 0.284 189 G HA3 -0.362 3.598 3.960 0.000 0.000 0.284 189 G C 0.675 175.666 174.900 0.152 0.000 1.283 189 G CA 0.198 45.363 45.100 0.109 0.000 0.944 189 G HN 0.250 nan 8.290 nan 0.000 0.558 190 E N 0.013 120.272 120.200 0.098 0.000 2.153 190 E HA -0.102 4.248 4.350 0.000 0.000 0.194 190 E C 2.279 178.908 176.600 0.049 0.000 0.988 190 E CA 1.647 58.090 56.400 0.072 0.000 0.811 190 E CB -0.243 29.482 29.700 0.042 0.000 0.746 190 E HN 0.628 nan 8.360 nan 0.000 0.466 191 E N 0.632 120.848 120.200 0.028 0.000 2.077 191 E HA -0.108 4.242 4.350 0.000 0.000 0.193 191 E C 2.084 178.650 176.600 -0.056 0.000 0.989 191 E CA 1.511 57.903 56.400 -0.013 0.000 0.800 191 E CB -0.608 29.078 29.700 -0.024 0.000 0.746 191 E HN 0.247 nan 8.360 nan 0.000 0.452 192 G N 0.396 109.178 108.800 -0.030 0.000 2.408 192 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 192 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 192 G C 1.476 176.429 174.900 0.088 0.000 1.150 192 G CA 0.775 45.829 45.100 -0.077 0.000 0.776 192 G HN 0.339 nan 8.290 nan 0.000 0.542 193 L N 0.698 122.023 121.223 0.170 0.000 2.056 193 L HA 0.101 4.441 4.340 0.000 0.000 0.207 193 L C 2.670 179.588 176.870 0.080 0.000 1.078 193 L CA 1.876 56.801 54.840 0.142 0.000 0.749 193 L CB -0.529 41.540 42.059 0.018 0.000 0.901 193 L HN 0.135 nan 8.230 nan 0.000 0.433 194 K N -0.412 120.016 120.400 0.048 0.000 2.063 194 K HA -0.189 4.131 4.320 0.000 0.000 0.208 194 K C 2.070 178.698 176.600 0.048 0.000 1.048 194 K CA 1.782 58.095 56.287 0.043 0.000 0.928 194 K CB -0.199 32.313 32.500 0.021 0.000 0.713 194 K HN 0.340 nan 8.250 nan 0.000 0.442 195 K N 0.560 120.963 120.400 0.005 0.000 2.097 195 K HA -0.075 4.246 4.320 0.000 0.000 0.205 195 K C 1.861 178.568 176.600 0.177 0.000 1.050 195 K CA 1.065 57.364 56.287 0.020 0.000 0.938 195 K CB -0.102 32.274 32.500 -0.206 0.000 0.718 195 K HN 0.122 nan 8.250 nan 0.000 0.442 196 N N 1.255 120.094 118.700 0.232 0.000 2.084 196 N HA -0.125 4.615 4.740 0.000 0.000 0.190 196 N C 1.849 177.549 175.510 0.318 0.000 1.030 196 N CA 1.141 54.365 53.050 0.290 0.000 0.849 196 N CB -0.243 38.336 38.487 0.153 0.000 1.012 196 N HN 0.136 nan 8.380 nan 0.000 0.423 197 L N 1.172 122.522 121.223 0.212 0.000 2.201 197 L HA -0.072 4.268 4.340 0.000 0.000 0.212 197 L C 2.050 178.915 176.870 -0.009 0.000 1.105 197 L CA 0.869 55.808 54.840 0.165 0.000 0.775 197 L CB -0.276 41.903 42.059 0.200 0.000 0.913 197 L HN 0.179 nan 8.230 nan 0.000 0.440 198 E N 0.114 120.335 120.200 0.035 0.000 2.072 198 E HA -0.205 4.145 4.350 0.000 0.000 0.191 198 E C 2.044 178.622 176.600 -0.038 0.000 0.985 198 E CA 0.982 57.371 56.400 -0.019 0.000 0.801 198 E CB 0.026 29.741 29.700 0.024 0.000 0.750 198 E HN 0.504 nan 8.360 nan 0.000 0.452 199 E N 0.578 120.816 120.200 0.064 0.000 2.077 199 E HA -0.201 4.149 4.350 0.000 0.000 0.193 199 E C 2.168 178.746 176.600 -0.037 0.000 0.989 199 E CA 0.717 57.165 56.400 0.080 0.000 0.800 199 E CB -0.068 29.779 29.700 0.244 0.000 0.746 199 E HN 0.109 nan 8.360 nan 0.000 0.452 200 L N 0.986 122.155 121.223 -0.091 0.000 2.056 200 L HA -0.073 4.267 4.340 0.000 0.000 0.207 200 L C 2.204 178.808 176.870 -0.444 0.000 1.078 200 L CA 1.947 56.604 54.840 -0.304 0.000 0.749 200 L CB -0.613 41.266 42.059 -0.300 0.000 0.901 200 L HN 0.004 nan 8.230 nan 0.000 0.433 201 A N -1.190 121.221 122.820 -0.682 0.000 1.902 201 A HA -0.093 4.227 4.320 0.000 0.000 0.217 201 A C 1.574 179.000 177.584 -0.263 0.000 1.181 201 A CA 1.705 53.288 52.037 -0.757 0.000 0.623 201 A CB -1.269 17.342 19.000 -0.649 0.000 0.818 201 A HN 0.511 nan 8.150 nan 0.000 0.443 205 E N 0.842 121.045 120.200 0.006 0.000 2.077 205 E HA -0.134 4.216 4.350 0.000 0.000 0.193 205 E C 1.335 177.928 176.600 -0.011 0.000 0.989 205 E CA 1.402 57.808 56.400 0.010 0.000 0.800 205 E CB 0.087 29.789 29.700 0.003 0.000 0.746 205 E HN 0.346 nan 8.360 nan 0.000 0.452 206 R N -0.006 120.475 120.500 -0.032 0.000 2.090 206 R HA -0.080 4.260 4.340 0.000 0.000 0.228 206 R C 2.529 178.777 176.300 -0.086 0.000 1.110 206 R CA 1.420 57.486 56.100 -0.057 0.000 0.973 206 R CB -0.108 30.150 30.300 -0.069 0.000 0.869 206 R HN 0.251 nan 8.270 nan 0.000 0.440 207 V N -2.684 117.179 119.914 -0.085 0.000 3.506 207 V HA 0.368 4.488 4.120 0.000 0.000 0.263 207 V C 0.805 176.877 176.094 -0.037 0.000 1.203 207 V CA 0.478 62.695 62.300 -0.139 0.000 1.133 207 V CB -0.279 31.437 31.823 -0.178 0.000 0.802 207 V HN 0.439 nan 8.190 nan 0.000 0.459 208 G N 1.105 109.912 108.800 0.012 0.000 2.712 208 G HA2 -0.099 3.862 3.960 0.000 0.000 0.683 208 G HA3 -0.099 3.862 3.960 0.000 0.000 0.683 208 G C -1.480 173.468 174.900 0.081 0.000 1.320 208 G CA -0.131 44.991 45.100 0.038 0.000 0.847 208 G HN 0.309 nan 8.290 nan 0.000 0.553 209 P HA 0.093 nan 4.420 nan 0.000 0.233 209 P C 0.429 177.790 177.300 0.101 0.000 1.167 209 P CA 1.511 64.659 63.100 0.081 0.000 0.770 209 P CB 0.252 31.986 31.700 0.057 0.000 0.837 210 D N -1.085 119.385 120.400 0.117 0.000 2.379 210 D HA 0.027 4.667 4.640 0.000 0.000 0.218 210 D C 0.643 177.051 176.300 0.180 0.000 1.006 210 D CA -0.199 53.880 54.000 0.133 0.000 0.893 210 D CB -0.512 40.341 40.800 0.088 0.000 1.019 210 D HN 0.102 nan 8.370 nan 0.000 0.503 211 F N 2.217 122.177 119.950 0.017 0.000 2.629 211 F HA -0.017 4.510 4.527 0.001 0.000 0.377 211 F C 0.028 175.893 175.800 0.108 0.000 1.101 211 F CA -0.735 57.257 58.000 -0.013 0.000 1.301 211 F CB 0.392 39.375 39.000 -0.027 0.000 1.062 211 F HN -0.137 nan 8.300 nan 0.000 0.583 212 W N 8.116 128.967 121.300 -0.748 0.000 2.253 212 W HA 0.425 5.086 4.660 0.001 0.000 0.322 212 W C -0.480 175.637 176.519 -0.670 0.000 1.342 212 W CA -0.804 56.157 57.345 -0.639 0.000 1.218 212 W CB -0.103 28.949 29.460 -0.680 0.000 1.205 212 W HN 0.379 nan 8.180 nan 0.000 0.551 216 D N 3.263 123.935 120.400 0.453 0.000 2.303 216 D HA 0.349 4.990 4.640 0.000 0.000 0.236 216 D C -0.070 176.431 176.300 0.336 0.000 1.068 216 D CA -0.268 53.980 54.000 0.414 0.000 0.830 216 D CB 1.770 42.829 40.800 0.432 0.000 1.109 216 D HN 0.639 nan 8.370 nan 0.000 0.496 217 C N 3.715 123.204 119.300 0.314 0.000 3.038 217 C HA 0.172 4.632 4.460 0.000 0.000 0.279 217 C C 0.681 175.866 174.990 0.326 0.000 1.276 217 C CA -0.885 58.274 59.018 0.235 0.000 1.697 217 C CB -2.045 25.793 27.740 0.163 0.000 2.032 217 C HN 0.833 nan 8.230 nan 0.000 0.636 221 L N 2.086 123.281 121.223 -0.047 0.000 2.347 221 L HA 0.841 5.182 4.340 0.000 0.000 0.268 221 L C -0.348 176.487 176.870 -0.059 0.000 1.019 221 L CA -1.035 53.770 54.840 -0.059 0.000 0.806 221 L CB 0.614 42.712 42.059 0.066 0.000 1.339 221 L HN 0.336 nan 8.230 nan 0.000 0.463 222 D N -1.255 119.135 120.400 -0.015 0.000 2.450 222 D HA 0.330 4.970 4.640 0.000 0.000 0.238 222 D C 0.505 176.814 176.300 0.014 0.000 1.020 222 D CA -0.814 53.174 54.000 -0.019 0.000 1.010 222 D CB 1.428 42.220 40.800 -0.014 0.000 1.342 222 D HN 0.264 nan 8.370 nan 0.000 0.530 223 L N 0.941 122.157 121.223 -0.013 0.000 1.990 223 L HA -0.192 4.148 4.340 0.000 0.000 0.213 223 L C 1.651 178.538 176.870 0.027 0.000 1.072 223 L CA 2.069 56.904 54.840 -0.008 0.000 0.755 223 L CB -1.057 40.997 42.059 -0.008 0.000 0.889 223 L HN 0.738 nan 8.230 nan 0.000 0.432 224 N N -1.672 117.053 118.700 0.042 0.000 2.084 224 N HA -0.298 4.443 4.740 0.000 0.000 0.190 224 N C 2.173 177.721 175.510 0.064 0.000 1.030 224 N CA 1.757 54.834 53.050 0.045 0.000 0.849 224 N CB -0.331 38.183 38.487 0.045 0.000 1.012 224 N HN 0.543 nan 8.380 nan 0.000 0.423 225 Y N 1.399 121.692 120.300 -0.011 0.000 2.181 225 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 225 Y C 2.479 178.379 175.900 -0.000 0.000 1.146 225 Y CA 1.934 60.031 58.100 -0.004 0.000 1.164 225 Y CB -0.461 37.994 38.460 -0.009 0.000 0.982 225 Y HN 0.181 nan 8.280 nan 0.000 0.515 226 A N -0.881 122.040 122.820 0.170 0.000 1.902 226 A HA -0.186 4.134 4.320 0.000 0.000 0.217 226 A C 2.209 179.806 177.584 0.022 0.000 1.181 226 A CA 2.218 54.313 52.037 0.097 0.000 0.623 226 A CB -1.295 17.743 19.000 0.063 0.000 0.818 226 A HN 0.494 nan 8.150 nan 0.000 0.443 227 T N -0.296 114.264 114.554 0.010 0.000 2.746 227 T HA -0.140 4.210 4.350 0.000 0.000 0.267 227 T C 2.056 176.739 174.700 -0.028 0.000 1.039 227 T CA 1.625 63.726 62.100 0.001 0.000 1.142 227 T CB -0.224 68.647 68.868 0.005 0.000 0.866 227 T HN 0.526 nan 8.240 nan 0.000 0.444 228 R N 0.173 120.625 120.500 -0.079 0.000 2.115 228 R HA 0.080 4.420 4.340 0.000 0.000 0.226 228 R C 2.379 178.596 176.300 -0.138 0.000 1.100 228 R CA 0.704 56.734 56.100 -0.117 0.000 0.980 228 R CB -0.462 29.737 30.300 -0.167 0.000 0.875 228 R HN 0.241 nan 8.270 nan 0.000 0.445 229 L N 0.836 121.940 121.223 -0.198 0.000 2.027 229 L HA -0.042 4.299 4.340 0.000 0.000 0.206 229 L C 2.249 179.135 176.870 0.027 0.000 1.074 229 L CA 1.897 56.662 54.840 -0.124 0.000 0.745 229 L CB -0.633 41.349 42.059 -0.128 0.000 0.898 229 L HN 0.089 nan 8.230 nan 0.000 0.433 230 A N -0.181 122.664 122.820 0.042 0.000 1.883 230 A HA -0.264 4.056 4.320 0.000 0.000 0.217 230 A C 2.571 180.191 177.584 0.061 0.000 1.186 230 A CA 1.912 53.999 52.037 0.083 0.000 0.624 230 A CB -0.730 18.316 19.000 0.077 0.000 0.822 230 A HN 0.537 nan 8.150 nan 0.000 0.444 231 R N -0.607 119.910 120.500 0.027 0.000 2.081 231 R HA -0.109 4.231 4.340 0.000 0.000 0.235 231 R C 2.187 178.498 176.300 0.017 0.000 1.131 231 R CA 1.578 57.687 56.100 0.014 0.000 0.960 231 R CB -0.647 29.651 30.300 -0.003 0.000 0.856 231 R HN 0.457 nan 8.270 nan 0.000 0.436 232 G N -0.467 108.350 108.800 0.029 0.000 2.448 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 232 G C 1.327 176.303 174.900 0.127 0.000 1.135 232 G CA 0.544 45.679 45.100 0.058 0.000 0.784 232 G HN 0.453 nan 8.290 nan 0.000 0.543 233 A N 0.282 123.199 122.820 0.162 0.000 2.169 233 A HA 0.225 4.546 4.320 0.000 0.000 0.212 233 A C 2.154 179.813 177.584 0.124 0.000 1.153 233 A CA 1.040 53.224 52.037 0.245 0.000 0.756 233 A CB -0.316 18.842 19.000 0.262 0.000 0.813 233 A HN 0.337 nan 8.150 nan 0.000 0.471 234 R N 0.367 120.890 120.500 0.039 0.000 2.105 234 R HA -0.203 4.137 4.340 0.000 0.000 0.239 234 R C 1.962 178.210 176.300 -0.088 0.000 1.135 234 R CA 1.835 57.928 56.100 -0.011 0.000 0.967 234 R CB -0.269 30.020 30.300 -0.018 0.000 0.861 234 R HN 0.675 nan 8.270 nan 0.000 0.442 235 E N -0.508 119.563 120.200 -0.215 0.000 2.209 235 E HA -0.203 4.148 4.350 0.000 0.000 0.196 235 E C 0.358 176.632 176.600 -0.543 0.000 0.993 235 E CA 1.099 57.233 56.400 -0.443 0.000 0.819 235 E CB 0.077 29.357 29.700 -0.700 0.000 0.745 235 E HN 0.506 nan 8.360 nan 0.000 0.477 236 Y N -0.902 119.402 120.300 0.007 0.000 2.555 236 Y HA 0.333 4.883 4.550 0.000 0.000 0.259 236 Y C 1.139 177.029 175.900 -0.017 0.000 1.179 236 Y CA 0.147 58.245 58.100 -0.004 0.000 1.230 236 Y CB 0.858 39.312 38.460 -0.011 0.000 1.146 236 Y HN 0.083 nan 8.280 nan 0.000 0.526 237 G N 1.182 110.012 108.800 0.051 0.000 2.305 237 G HA2 -0.336 3.624 3.960 0.000 0.000 0.287 237 G HA3 -0.336 3.624 3.960 0.000 0.000 0.287 237 G C -0.036 174.863 174.900 -0.000 0.000 1.036 237 G CA 0.002 45.116 45.100 0.023 0.000 0.887 237 G HN 0.338 nan 8.290 nan 0.000 0.505 238 L N -0.229 121.001 121.223 0.012 0.000 2.559 238 L HA 0.316 4.656 4.340 0.000 0.000 0.274 238 L C 1.768 178.589 176.870 -0.081 0.000 1.205 238 L CA 1.319 56.130 54.840 -0.048 0.000 0.907 238 L CB 0.493 42.563 42.059 0.017 0.000 1.153 238 L HN 0.314 nan 8.230 nan 0.000 0.490 239 K N 4.404 124.683 120.400 -0.202 0.000 2.062 239 K HA -0.034 4.286 4.320 0.000 0.000 0.205 239 K C -0.503 176.092 176.600 -0.009 0.000 1.051 239 K CA 1.370 57.515 56.287 -0.238 0.000 0.941 239 K CB 0.151 32.317 32.500 -0.557 0.000 0.719 239 K HN 0.750 nan 8.250 nan 0.000 0.440 240 W N -0.624 120.600 121.300 -0.126 0.000 3.146 240 W HA 0.432 5.092 4.660 0.001 0.000 0.319 240 W C -1.973 174.571 176.519 0.042 0.000 1.258 240 W CA -1.399 55.917 57.345 -0.048 0.000 1.189 240 W CB 0.306 29.723 29.460 -0.072 0.000 1.412 240 W HN -0.175 nan 8.180 nan 0.000 0.567 241 I N 2.718 123.586 120.570 0.497 0.000 2.389 241 I HA 0.396 4.567 4.170 0.000 0.000 0.288 241 I C -0.614 175.785 176.117 0.469 0.000 0.999 241 I CA -0.616 60.944 61.300 0.434 0.000 1.129 241 I CB 1.335 39.509 38.000 0.290 0.000 1.288 241 I HN 0.698 nan 8.210 nan 0.000 0.444 242 E N 6.715 127.228 120.200 0.521 0.000 2.191 242 E HA 0.204 4.554 4.350 0.000 0.000 0.278 242 E C -0.382 176.424 176.600 0.344 0.000 0.972 242 E CA -0.380 56.272 56.400 0.419 0.000 0.804 242 E CB 0.965 30.993 29.700 0.547 0.000 1.110 242 E HN 0.645 nan 8.360 nan 0.000 0.394 243 E N 1.986 122.374 120.200 0.313 0.000 2.199 243 E HA -0.322 4.029 4.350 0.000 0.000 0.208 243 E C 0.483 177.238 176.600 0.258 0.000 1.310 243 E CA 0.241 56.831 56.400 0.318 0.000 0.709 243 E CB -1.035 28.811 29.700 0.244 0.000 1.127 243 E HN 0.651 nan 8.360 nan 0.000 0.354 244 A N 0.020 122.978 122.820 0.230 0.000 1.933 244 A HA -0.035 4.285 4.320 0.000 0.000 0.218 244 A C 1.131 178.679 177.584 -0.061 0.000 1.175 244 A CA 1.100 53.181 52.037 0.073 0.000 0.628 244 A CB 0.160 19.177 19.000 0.028 0.000 0.814 244 A HN 0.310 nan 8.150 nan 0.000 0.444 245 L N -2.090 118.998 121.223 -0.225 0.000 2.279 245 L HA 0.445 4.785 4.340 0.000 0.000 0.262 245 L C -2.694 174.127 176.870 -0.082 0.000 1.019 245 L CA -2.682 51.990 54.840 -0.281 0.000 0.823 245 L CB 1.315 43.006 42.059 -0.615 0.000 1.358 245 L HN -0.178 nan 8.230 nan 0.000 0.432 246 P HA 0.062 nan 4.420 nan 0.000 0.269 246 P C -1.983 175.302 177.300 -0.025 0.000 1.209 246 P CA -0.947 62.096 63.100 -0.096 0.000 0.776 246 P CB 0.138 31.770 31.700 -0.114 0.000 0.876 247 P HA -0.208 nan 4.420 nan 0.000 0.219 247 P C 0.462 177.513 177.300 -0.415 0.000 1.146 247 P CA 1.555 64.546 63.100 -0.182 0.000 0.808 247 P CB 0.155 31.759 31.700 -0.160 0.000 0.779 248 D N -0.443 119.789 120.400 -0.281 0.000 2.355 248 D HA -0.061 4.580 4.640 0.000 0.000 0.218 248 D C 0.390 176.529 176.300 -0.268 0.000 1.004 248 D CA 0.664 54.488 54.000 -0.294 0.000 0.880 248 D CB -0.193 40.588 40.800 -0.032 0.000 0.911 248 D HN 0.152 nan 8.370 nan 0.000 0.528 249 D N 0.045 120.346 120.400 -0.164 0.000 2.741 249 D HA -0.016 4.625 4.640 0.000 0.000 0.233 249 D C 0.810 177.116 176.300 0.010 0.000 1.160 249 D CA -0.329 53.718 54.000 0.077 0.000 1.003 249 D CB -0.374 40.464 40.800 0.063 0.000 1.064 249 D HN 0.057 nan 8.370 nan 0.000 0.503 250 Y N 0.338 120.543 120.300 -0.158 0.000 2.181 250 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 250 Y C 2.166 177.976 175.900 -0.150 0.000 1.146 250 Y CA 1.052 58.977 58.100 -0.292 0.000 1.164 250 Y CB -0.364 37.667 38.460 -0.714 0.000 0.982 250 Y HN 0.452 nan 8.280 nan 0.000 0.515 251 W N -0.280 121.151 121.300 0.218 0.000 2.335 251 W HA -0.150 4.510 4.660 0.000 0.000 0.311 251 W C 2.501 179.071 176.519 0.084 0.000 1.213 251 W CA 1.230 58.651 57.345 0.127 0.000 1.274 251 W CB -1.392 28.120 29.460 0.087 0.000 1.148 251 W HN 0.196 nan 8.180 nan 0.000 0.498 252 G N -0.521 108.464 108.800 0.309 0.000 2.422 252 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 252 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 252 G C 1.292 176.207 174.900 0.025 0.000 1.146 252 G CA 0.806 45.968 45.100 0.104 0.000 0.769 252 G HN 0.225 nan 8.290 nan 0.000 0.547 253 Y N 1.141 121.470 120.300 0.048 0.000 2.181 253 Y HA -0.016 4.534 4.550 0.000 0.000 0.288 253 Y C 3.169 179.091 175.900 0.036 0.000 1.146 253 Y CA 1.005 59.117 58.100 0.020 0.000 1.164 253 Y CB -0.060 38.385 38.460 -0.025 0.000 0.982 253 Y HN 0.273 nan 8.280 nan 0.000 0.515 254 A N 0.187 123.131 122.820 0.208 0.000 1.902 254 A HA -0.216 4.104 4.320 0.000 0.000 0.217 254 A C 1.992 179.646 177.584 0.115 0.000 1.181 254 A CA 1.932 54.053 52.037 0.140 0.000 0.623 254 A CB -0.553 18.520 19.000 0.121 0.000 0.818 254 A HN 0.540 nan 8.150 nan 0.000 0.443 255 E N -0.711 119.558 120.200 0.114 0.000 2.072 255 E HA -0.155 4.195 4.350 0.000 0.000 0.191 255 E C 1.962 178.601 176.600 0.064 0.000 0.985 255 E CA 1.104 57.554 56.400 0.084 0.000 0.801 255 E CB -0.290 29.458 29.700 0.081 0.000 0.750 255 E HN 0.497 nan 8.360 nan 0.000 0.452 256 L N 1.612 122.868 121.223 0.056 0.000 2.017 256 L HA -0.177 4.163 4.340 0.000 0.000 0.208 256 L C 2.418 179.329 176.870 0.069 0.000 1.073 256 L CA 1.797 56.664 54.840 0.044 0.000 0.745 256 L CB -0.330 41.735 42.059 0.009 0.000 0.894 256 L HN -0.089 nan 8.230 nan 0.000 0.432 257 R N -0.836 119.721 120.500 0.094 0.000 2.127 257 R HA -0.140 4.201 4.340 0.000 0.000 0.238 257 R C 2.403 178.742 176.300 0.065 0.000 1.134 257 R CA 1.465 57.618 56.100 0.087 0.000 0.975 257 R CB -0.124 30.232 30.300 0.093 0.000 0.865 257 R HN 0.381 nan 8.270 nan 0.000 0.447 258 R N -0.358 120.178 120.500 0.062 0.000 2.090 258 R HA -0.010 4.330 4.340 0.000 0.000 0.228 258 R C 1.575 177.901 176.300 0.042 0.000 1.110 258 R CA 1.612 57.742 56.100 0.050 0.000 0.973 258 R CB -0.240 30.091 30.300 0.051 0.000 0.869 258 R HN 0.462 nan 8.270 nan 0.000 0.440 259 N N 0.494 119.219 118.700 0.042 0.000 2.467 259 N HA 0.058 4.798 4.740 0.000 0.000 0.184 259 N C 0.028 175.559 175.510 0.034 0.000 1.106 259 N CA -0.382 52.688 53.050 0.034 0.000 0.892 259 N CB 0.361 38.866 38.487 0.030 0.000 0.969 259 N HN 0.120 nan 8.380 nan 0.000 0.454 260 A N 2.174 125.020 122.820 0.043 0.000 2.386 260 A HA 0.301 4.621 4.320 0.000 0.000 0.248 260 A C -2.090 175.517 177.584 0.038 0.000 1.082 260 A CA -0.956 51.110 52.037 0.047 0.000 0.789 260 A CB -0.095 18.943 19.000 0.063 0.000 1.025 260 A HN -0.018 nan 8.150 nan 0.000 0.490 261 P HA 0.134 nan 4.420 nan 0.000 0.265 261 P C -0.172 177.143 177.300 0.026 0.000 1.193 261 P CA 0.346 63.462 63.100 0.026 0.000 0.765 261 P CB 0.236 31.951 31.700 0.025 0.000 0.823 262 T N 2.995 117.561 114.554 0.019 0.000 2.831 262 T HA 0.384 4.734 4.350 0.000 0.000 0.291 262 T C 0.664 175.374 174.700 0.015 0.000 0.981 262 T CA 1.257 63.367 62.100 0.018 0.000 1.174 262 T CB -0.528 68.348 68.868 0.013 0.000 0.929 262 T HN 0.866 nan 8.240 nan 0.000 0.532 267 T N 0.595 115.129 114.554 -0.034 0.000 2.916 267 T HA 0.954 5.305 4.350 0.000 0.000 0.292 267 T C -0.538 174.123 174.700 -0.064 0.000 1.055 267 T CA -0.272 61.722 62.100 -0.176 0.000 1.009 267 T CB 2.530 71.087 68.868 -0.518 0.000 1.118 267 T HN 1.087 nan 8.240 nan 0.000 0.497 268 T N -1.272 113.201 114.554 -0.134 0.000 2.663 268 T HA 0.598 4.949 4.350 0.000 0.000 0.305 268 T C 0.419 175.065 174.700 -0.090 0.000 1.660 268 T CA 0.587 62.605 62.100 -0.138 0.000 0.976 268 T CB 0.731 69.298 68.868 -0.502 0.000 1.705 268 T HN 2.073 nan 8.240 nan 0.000 0.494 269 G N 0.952 109.712 108.800 -0.066 0.000 2.296 269 G HA2 -0.164 3.797 3.960 0.000 0.000 0.188 269 G HA3 -0.164 3.797 3.960 0.000 0.000 0.188 269 G C 0.724 175.706 174.900 0.137 0.000 1.000 269 G CA 1.108 46.241 45.100 0.055 0.000 0.672 269 G HN 1.021 nan 8.290 nan 0.000 0.483 270 E N 0.138 120.370 120.200 0.052 0.000 2.265 270 E HA -0.091 4.259 4.350 0.000 0.000 0.196 270 E C 1.208 177.741 176.600 -0.112 0.000 0.996 270 E CA 1.280 57.649 56.400 -0.051 0.000 0.832 270 E CB -0.316 29.276 29.700 -0.180 0.000 0.756 270 E HN 0.670 nan 8.360 nan 0.000 0.491 271 H N -0.150 118.976 119.070 0.094 0.000 2.472 271 H HA 0.337 4.893 4.556 0.000 0.000 0.287 271 H C -0.753 174.553 175.328 -0.037 0.000 1.112 271 H CA -0.374 55.686 56.048 0.020 0.000 1.021 271 H CB 0.525 30.206 29.762 -0.135 0.000 1.635 271 H HN 0.073 nan 8.280 nan 0.000 0.559 272 E N 1.172 121.388 120.200 0.025 0.000 2.244 272 E HA 0.760 5.110 4.350 0.000 0.000 0.266 272 E C -1.107 175.496 176.600 0.004 0.000 0.914 272 E CA -1.118 55.176 56.400 -0.177 0.000 0.794 272 E CB 1.384 30.676 29.700 -0.679 0.000 1.210 272 E HN 0.258 nan 8.360 nan 0.000 0.414 273 A N 1.959 124.786 122.820 0.011 0.000 2.539 273 A HA 0.843 5.164 4.320 0.000 0.000 0.296 273 A C -0.527 177.211 177.584 0.256 0.000 1.073 273 A CA -0.042 52.140 52.037 0.243 0.000 0.700 273 A CB 0.795 19.935 19.000 0.234 0.000 1.296 273 A HN 1.515 nan 8.150 nan 0.000 0.405 274 T N -1.330 113.413 114.554 0.315 0.000 0.541 274 T HA -0.223 4.128 4.350 0.000 0.000 0.774 274 T C 0.879 175.623 174.700 0.072 0.000 0.992 274 T CA 1.323 63.527 62.100 0.173 0.000 4.077 274 T CB -0.698 68.347 68.868 0.296 0.000 2.303 274 T HN 2.170 nan 8.240 nan 0.000 0.398 275 R N 0.666 120.950 120.500 -0.360 0.000 2.127 275 R HA -0.096 4.244 4.340 0.000 0.000 0.238 275 R C 1.970 178.052 176.300 -0.363 0.000 1.134 275 R CA 1.817 57.636 56.100 -0.468 0.000 0.975 275 R CB -0.483 29.298 30.300 -0.866 0.000 0.865 275 R HN 0.796 nan 8.270 nan 0.000 0.447 276 W N 0.947 122.258 121.300 0.019 0.000 2.476 276 W HA 0.177 4.837 4.660 0.001 0.000 0.281 276 W C 2.357 178.833 176.519 -0.071 0.000 1.230 276 W CA 0.758 58.090 57.345 -0.021 0.000 1.287 276 W CB -0.775 28.678 29.460 -0.011 0.000 1.108 276 W HN 0.351 nan 8.180 nan 0.000 0.567 277 G N 0.263 109.138 108.800 0.125 0.000 2.402 277 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 277 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 277 G C 1.287 176.029 174.900 -0.264 0.000 1.162 277 G CA 0.568 45.617 45.100 -0.085 0.000 0.777 277 G HN 0.104 nan 8.290 nan 0.000 0.539 278 F N 0.822 120.742 119.950 -0.050 0.000 2.407 278 F HA 0.236 4.763 4.527 0.000 0.000 0.299 278 F C 1.863 177.568 175.800 -0.158 0.000 1.097 278 F CA 0.212 58.147 58.000 -0.108 0.000 1.422 278 F CB -0.047 38.870 39.000 -0.138 0.000 1.067 278 F HN -0.030 nan 8.300 nan 0.000 0.539 282 L N 0.809 121.919 121.223 -0.188 0.000 2.027 282 L HA -0.035 4.306 4.340 0.000 0.000 0.206 282 L C 1.189 177.918 176.870 -0.235 0.000 1.074 282 L CA 1.202 55.856 54.840 -0.310 0.000 0.745 282 L CB -0.251 41.395 42.059 -0.688 0.000 0.898 282 L HN 0.248 nan 8.230 nan 0.000 0.433 286 C N 0.408 119.715 119.300 0.012 0.000 2.468 286 C HA 0.400 4.860 4.460 0.000 0.000 0.277 286 C C 1.532 176.534 174.990 0.020 0.000 1.400 286 C CA 0.511 59.555 59.018 0.043 0.000 1.770 286 C CB -1.704 26.024 27.740 -0.021 0.000 1.905 286 C HN 0.939 nan 8.230 nan 0.000 0.519 287 C N -2.315 116.968 119.300 -0.028 0.000 3.312 287 C HA 0.456 4.916 4.460 0.000 0.000 0.332 287 C C 0.094 175.056 174.990 -0.046 0.000 1.340 287 C CA -0.643 58.350 59.018 -0.042 0.000 1.265 287 C CB 0.604 28.269 27.740 -0.126 0.000 1.563 287 C HN 0.289 nan 8.230 nan 0.000 0.471 288 D N 0.227 120.592 120.400 -0.059 0.000 2.301 288 D HA 0.245 4.885 4.640 0.000 0.000 0.206 288 D C 0.194 176.427 176.300 -0.112 0.000 0.979 288 D CA 1.225 55.187 54.000 -0.064 0.000 0.874 288 D CB 0.622 41.393 40.800 -0.048 0.000 0.968 288 D HN 0.598 nan 8.370 nan 0.000 0.510 289 I N 1.965 122.432 120.570 -0.172 0.000 2.569 289 I HA 0.276 4.446 4.170 0.000 0.000 0.290 289 I C -0.344 175.663 176.117 -0.183 0.000 1.088 289 I CA -1.000 60.167 61.300 -0.221 0.000 1.047 289 I CB 2.626 40.391 38.000 -0.390 0.000 1.237 289 I HN -0.205 nan 8.210 nan 0.000 0.421 290 I N 2.705 123.199 120.570 -0.127 0.000 2.428 290 I HA 0.476 4.647 4.170 0.000 0.000 0.296 290 I C -0.486 175.590 176.117 -0.069 0.000 0.985 290 I CA -0.342 60.936 61.300 -0.037 0.000 1.260 290 I CB 1.247 39.278 38.000 0.052 0.000 1.389 290 I HN 0.632 nan 8.210 nan 0.000 0.484 291 Q N 5.566 125.378 119.800 0.019 0.000 2.656 291 Q HA 0.359 4.700 4.340 0.000 0.000 0.389 291 Q C -2.497 173.535 176.000 0.053 0.000 0.883 291 Q CA -1.790 54.022 55.803 0.016 0.000 1.056 291 Q CB 0.731 29.503 28.738 0.057 0.000 1.391 291 Q HN 0.543 nan 8.270 nan 0.000 0.399 292 P HA -0.082 nan 4.420 nan 0.000 0.269 292 P C -0.608 176.632 177.300 -0.100 0.000 1.215 292 P CA 0.160 63.240 63.100 -0.034 0.000 0.780 292 P CB 1.092 32.526 31.700 -0.442 0.000 0.898 293 D N 1.797 122.126 120.400 -0.118 0.000 2.233 293 D HA 0.079 4.720 4.640 0.000 0.000 0.240 293 D C 1.296 177.446 176.300 -0.250 0.000 1.074 293 D CA -0.587 53.225 54.000 -0.314 0.000 0.838 293 D CB 1.546 41.776 40.800 -0.950 0.000 1.124 293 D HN -0.038 nan 8.370 nan 0.000 0.475 294 V N 3.883 123.647 119.914 -0.250 0.000 2.469 294 V HA -0.136 3.984 4.120 0.000 0.000 0.251 294 V C 2.263 178.271 176.094 -0.144 0.000 1.064 294 V CA 2.048 64.209 62.300 -0.231 0.000 1.066 294 V CB -0.550 31.132 31.823 -0.236 0.000 0.667 294 V HN 0.739 nan 8.190 nan 0.000 0.461 295 G N -2.132 106.562 108.800 -0.177 0.000 2.920 295 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 295 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 295 G C 0.939 175.989 174.900 0.251 0.000 1.159 295 G CA 0.108 45.182 45.100 -0.044 0.000 0.784 295 G HN 0.586 nan 8.290 nan 0.000 0.535 296 W N -0.932 120.402 121.300 0.056 0.000 2.835 296 W HA 0.201 4.861 4.660 0.000 0.000 0.278 296 W C 2.062 178.635 176.519 0.090 0.000 1.075 296 W CA -0.494 56.892 57.345 0.067 0.000 1.439 296 W CB -1.214 28.276 29.460 0.051 0.000 0.927 296 W HN 0.251 nan 8.180 nan 0.000 0.604 297 C N -0.166 119.296 119.300 0.270 0.000 2.562 297 C HA 0.634 5.095 4.460 0.000 0.000 0.266 297 C C 1.836 176.967 174.990 0.235 0.000 1.382 297 C CA 0.914 60.082 59.018 0.249 0.000 1.742 297 C CB -0.744 27.087 27.740 0.151 0.000 1.812 297 C HN 0.490 nan 8.230 nan 0.000 0.559 298 G N -0.907 108.040 108.800 0.244 0.000 2.370 298 G HA2 0.446 4.407 3.960 0.000 0.000 0.174 298 G HA3 0.446 4.407 3.960 0.000 0.000 0.174 298 G C 0.691 175.823 174.900 0.386 0.000 1.002 298 G CA 0.380 45.716 45.100 0.392 0.000 0.730 298 G HN 2.222 nan 8.290 nan 0.000 0.497 299 G N -1.562 107.337 108.800 0.164 0.000 2.685 299 G HA2 0.108 4.069 3.960 0.000 0.000 0.387 299 G HA3 0.108 4.069 3.960 0.000 0.000 0.387 299 G C 0.828 175.714 174.900 -0.024 0.000 1.324 299 G CA 0.042 45.211 45.100 0.116 0.000 0.878 299 G HN 1.147 nan 8.290 nan 0.000 0.527 300 V N 0.610 120.517 119.914 -0.012 0.000 2.343 300 V HA -0.164 3.956 4.120 0.000 0.000 0.247 300 V C 3.176 179.206 176.094 -0.108 0.000 1.051 300 V CA 3.279 65.475 62.300 -0.174 0.000 1.036 300 V CB -1.052 30.514 31.823 -0.428 0.000 0.654 300 V HN 0.986 nan 8.190 nan 0.000 0.451 301 T N -0.425 114.195 114.554 0.111 0.000 2.684 301 T HA -0.256 4.094 4.350 0.000 0.000 0.267 301 T C 1.907 176.396 174.700 -0.352 0.000 1.036 301 T CA 1.963 64.078 62.100 0.025 0.000 1.148 301 T CB -0.196 68.698 68.868 0.043 0.000 0.863 301 T HN 0.480 nan 8.240 nan 0.000 0.436 302 E N 0.586 120.477 120.200 -0.515 0.000 2.158 302 E HA 0.031 4.382 4.350 0.000 0.000 0.191 302 E C 1.871 178.246 176.600 -0.376 0.000 0.982 302 E CA 0.272 56.311 56.400 -0.602 0.000 0.823 302 E CB -0.439 28.968 29.700 -0.489 0.000 0.766 302 E HN 0.277 nan 8.360 nan 0.000 0.468 303 L N 0.191 121.218 121.223 -0.326 0.000 2.201 303 L HA -0.012 4.329 4.340 0.000 0.000 0.212 303 L C 1.831 178.584 176.870 -0.194 0.000 1.105 303 L CA 1.324 55.914 54.840 -0.417 0.000 0.775 303 L CB -0.322 41.278 42.059 -0.766 0.000 0.913 303 L HN 0.244 nan 8.230 nan 0.000 0.440 304 L N -0.911 120.288 121.223 -0.040 0.000 2.046 304 L HA -0.237 4.103 4.340 0.000 0.000 0.208 304 L C 2.505 179.333 176.870 -0.070 0.000 1.077 304 L CA 1.447 56.329 54.840 0.071 0.000 0.747 304 L CB -0.452 41.613 42.059 0.009 0.000 0.896 304 L HN 0.242 nan 8.230 nan 0.000 0.432 305 K N -0.059 120.230 120.400 -0.185 0.000 2.103 305 K HA -0.068 4.253 4.320 0.000 0.000 0.204 305 K C 2.059 178.526 176.600 -0.221 0.000 1.052 305 K CA 1.053 57.206 56.287 -0.223 0.000 0.945 305 K CB -0.069 32.231 32.500 -0.334 0.000 0.722 305 K HN 0.224 nan 8.250 nan 0.000 0.443 306 I N 0.691 121.102 120.570 -0.266 0.000 2.226 306 I HA -0.288 3.882 4.170 0.000 0.000 0.245 306 I C 2.617 178.598 176.117 -0.228 0.000 1.100 306 I CA 0.990 62.113 61.300 -0.295 0.000 1.374 306 I CB -0.244 37.461 38.000 -0.493 0.000 1.057 306 I HN 0.140 nan 8.210 nan 0.000 0.413 307 S N 0.479 116.085 115.700 -0.155 0.000 2.368 307 S HA -0.167 4.303 4.470 0.000 0.000 0.225 307 S C 2.220 176.782 174.600 -0.063 0.000 1.030 307 S CA 1.399 59.559 58.200 -0.066 0.000 0.999 307 S CB -0.205 63.060 63.200 0.107 0.000 0.844 307 S HN 0.468 nan 8.310 nan 0.000 0.459 308 A N 1.249 124.028 122.820 -0.068 0.000 1.933 308 A HA 0.003 4.324 4.320 0.000 0.000 0.218 308 A C 2.121 179.680 177.584 -0.042 0.000 1.175 308 A CA 1.587 53.588 52.037 -0.061 0.000 0.628 308 A CB -0.842 18.116 19.000 -0.071 0.000 0.814 308 A HN 0.557 nan 8.150 nan 0.000 0.444 309 L N -0.155 121.036 121.223 -0.052 0.000 2.017 309 L HA -0.083 4.258 4.340 0.000 0.000 0.208 309 L C 2.680 179.595 176.870 0.075 0.000 1.073 309 L CA 2.250 57.094 54.840 0.007 0.000 0.745 309 L CB -0.829 41.201 42.059 -0.048 0.000 0.894 309 L HN 0.339 nan 8.230 nan 0.000 0.432 310 A N -1.011 121.803 122.820 -0.010 0.000 1.933 310 A HA -0.213 4.107 4.320 0.000 0.000 0.218 310 A C 1.987 179.588 177.584 0.028 0.000 1.175 310 A CA 1.783 53.819 52.037 -0.002 0.000 0.628 310 A CB -0.790 18.166 19.000 -0.072 0.000 0.814 310 A HN 0.533 nan 8.150 nan 0.000 0.444 311 D N 0.202 120.600 120.400 -0.004 0.000 2.104 311 D HA -0.092 4.548 4.640 0.000 0.000 0.194 311 D C 2.239 178.534 176.300 -0.008 0.000 0.994 311 D CA 1.646 55.636 54.000 -0.017 0.000 0.830 311 D CB -0.457 40.322 40.800 -0.036 0.000 0.959 311 D HN 0.421 nan 8.370 nan 0.000 0.452 312 A N 0.089 122.909 122.820 0.000 0.000 1.972 312 A HA -0.186 4.134 4.320 0.000 0.000 0.219 312 A C 1.578 179.095 177.584 -0.111 0.000 1.169 312 A CA 1.410 53.416 52.037 -0.051 0.000 0.635 312 A CB -0.754 18.213 19.000 -0.055 0.000 0.810 312 A HN 0.292 nan 8.150 nan 0.000 0.446 313 H N -0.180 118.867 119.070 -0.038 0.000 2.539 313 H HA 0.132 4.688 4.556 0.000 0.000 0.267 313 H C 0.066 175.374 175.328 -0.032 0.000 0.982 313 H CA 0.319 56.348 56.048 -0.032 0.000 1.146 313 H CB 0.030 29.774 29.762 -0.031 0.000 1.382 313 H HN 0.439 nan 8.280 nan 0.000 0.577 314 N N 0.123 118.846 118.700 0.039 0.000 2.716 314 N HA -0.187 4.553 4.740 0.000 0.000 0.250 314 N C -0.508 175.011 175.510 0.016 0.000 1.033 314 N CA 0.819 53.875 53.050 0.010 0.000 0.727 314 N CB -1.123 37.362 38.487 -0.004 0.000 0.950 314 N HN 0.444 nan 8.380 nan 0.000 0.541 315 A N 0.032 122.864 122.820 0.020 0.000 2.320 315 A HA 0.740 5.060 4.320 0.000 0.000 0.334 315 A C 0.507 178.058 177.584 -0.054 0.000 1.147 315 A CA -0.624 51.406 52.037 -0.012 0.000 0.820 315 A CB 1.008 20.003 19.000 -0.009 0.000 1.218 315 A HN 0.243 nan 8.150 nan 0.000 0.482 316 L N 1.336 122.509 121.223 -0.084 0.000 2.371 316 L HA 0.441 4.781 4.340 0.000 0.000 0.272 316 L C -0.692 176.082 176.870 -0.159 0.000 1.124 316 L CA -0.528 54.233 54.840 -0.131 0.000 0.816 316 L CB 1.271 43.235 42.059 -0.158 0.000 1.129 316 L HN 0.387 nan 8.230 nan 0.000 0.448 317 V N 4.126 123.937 119.914 -0.171 0.000 2.376 317 V HA 0.304 4.424 4.120 0.000 0.000 0.287 317 V C -0.205 175.781 176.094 -0.179 0.000 1.015 317 V CA -0.499 61.702 62.300 -0.166 0.000 0.834 317 V CB 1.894 33.639 31.823 -0.130 0.000 1.001 317 V HN 0.440 nan 8.190 nan 0.000 0.428 318 V N 7.216 127.027 119.914 -0.171 0.000 2.320 318 V HA 0.316 4.436 4.120 0.000 0.000 0.268 318 V C -2.401 173.686 176.094 -0.010 0.000 1.021 318 V CA -1.835 60.401 62.300 -0.107 0.000 0.813 318 V CB 1.405 33.165 31.823 -0.105 0.000 1.054 318 V HN 0.683 nan 8.190 nan 0.000 0.444 319 P HA -0.074 nan 4.420 nan 0.000 0.266 319 P C 0.031 177.360 177.300 0.047 0.000 1.186 319 P CA 0.233 63.315 63.100 -0.030 0.000 0.767 319 P CB 0.220 31.875 31.700 -0.075 0.000 0.820 320 H N 3.651 122.675 119.070 -0.077 0.000 3.160 320 H HA 0.081 4.638 4.556 0.001 0.000 0.257 320 H C 0.682 175.932 175.328 -0.130 0.000 1.140 320 H CA -0.049 55.948 56.048 -0.084 0.000 1.492 320 H CB -0.639 29.016 29.762 -0.178 0.000 1.529 320 H HN 0.611 nan 8.280 nan 0.000 0.490 321 G N 4.357 112.996 108.800 -0.269 0.000 2.889 321 G HA2 -0.178 3.783 3.960 0.000 0.000 0.299 321 G HA3 -0.178 3.783 3.960 0.000 0.000 0.299 321 G C 0.016 174.846 174.900 -0.117 0.000 0.318 321 G CA 0.670 45.659 45.100 -0.185 0.000 1.186 321 G HN 0.661 nan 8.290 nan 0.000 0.189 322 S N 1.856 117.462 115.700 -0.155 0.000 2.835 322 S HA 0.498 4.968 4.470 0.000 0.000 0.248 322 S C 0.670 174.851 174.600 -0.699 0.000 1.070 322 S CA 0.493 58.577 58.200 -0.193 0.000 1.090 322 S CB 0.408 63.568 63.200 -0.066 0.000 0.978 322 S HN 1.591 nan 8.310 nan 0.000 0.510 323 S N 1.484 116.618 115.700 -0.943 0.000 3.236 323 S HA -0.265 4.205 4.470 0.000 0.000 0.629 323 S C 1.547 175.194 174.600 -1.589 0.000 2.873 323 S CA 1.550 58.996 58.200 -1.257 0.000 3.603 323 S CB -1.338 60.959 63.200 -1.504 0.000 0.287 323 S HN 1.272 nan 8.310 nan 0.000 1.458 324 V N 0.071 119.314 119.914 -1.118 0.000 2.688 324 V HA -0.082 4.039 4.120 0.000 0.000 0.256 324 V C 1.893 177.742 176.094 -0.409 0.000 1.084 324 V CA 2.580 64.541 62.300 -0.565 0.000 1.103 324 V CB -1.576 30.112 31.823 -0.224 0.000 0.688 324 V HN 0.730 nan 8.190 nan 0.000 0.480 325 Y N 2.585 122.612 120.300 -0.455 0.000 2.293 325 Y HA -0.062 4.488 4.550 0.001 0.000 0.291 325 Y C 2.994 178.806 175.900 -0.146 0.000 1.137 325 Y CA 1.341 59.143 58.100 -0.496 0.000 1.202 325 Y CB -0.854 37.244 38.460 -0.603 0.000 0.990 325 Y HN 0.536 nan 8.280 nan 0.000 0.537 326 S N -1.613 114.016 115.700 -0.120 0.000 2.421 326 S HA -0.103 4.367 4.470 0.000 0.000 0.224 326 S C 1.697 176.430 174.600 0.223 0.000 1.035 326 S CA 0.422 58.638 58.200 0.027 0.000 0.953 326 S CB -0.947 62.233 63.200 -0.032 0.000 0.810 326 S HN 0.283 nan 8.310 nan 0.000 0.497 327 Y N 2.436 122.837 120.300 0.168 0.000 2.114 327 Y HA -0.101 4.450 4.550 0.001 0.000 0.282 327 Y C 2.855 178.824 175.900 0.116 0.000 1.165 327 Y CA 1.036 59.222 58.100 0.144 0.000 1.148 327 Y CB -1.582 36.949 38.460 0.118 0.000 0.972 327 Y HN 0.435 nan 8.280 nan 0.000 0.504 328 H N -1.967 117.313 119.070 0.351 0.000 2.421 328 H HA -0.166 4.391 4.556 0.000 0.000 0.298 328 H C 2.145 177.601 175.328 0.214 0.000 1.087 328 H CA 1.719 57.948 56.048 0.302 0.000 1.330 328 H CB -0.470 29.499 29.762 0.344 0.000 1.388 328 H HN 0.360 nan 8.280 nan 0.000 0.526 329 F N 1.346 121.421 119.950 0.208 0.000 2.094 329 F HA -0.164 4.364 4.527 0.000 0.000 0.291 329 F C 2.596 178.398 175.800 0.004 0.000 1.109 329 F CA 1.253 59.286 58.000 0.056 0.000 1.221 329 F CB -0.547 38.457 39.000 0.008 0.000 1.014 329 F HN -0.063 nan 8.300 nan 0.000 0.473 330 V N -0.323 119.752 119.914 0.268 0.000 2.568 330 V HA -0.156 3.964 4.120 0.000 0.000 0.253 330 V C 2.281 178.344 176.094 -0.050 0.000 1.072 330 V CA 1.572 63.937 62.300 0.108 0.000 1.084 330 V CB -2.060 29.838 31.823 0.125 0.000 0.676 330 V HN 0.376 nan 8.190 nan 0.000 0.469 331 A N 1.500 124.286 122.820 -0.055 0.000 2.019 331 A HA -0.143 4.177 4.320 0.000 0.000 0.219 331 A C 2.387 179.877 177.584 -0.157 0.000 1.164 331 A CA 2.389 54.348 52.037 -0.130 0.000 0.644 331 A CB -1.044 17.845 19.000 -0.186 0.000 0.805 331 A HN 0.884 nan 8.150 nan 0.000 0.449 332 T N -3.498 110.940 114.554 -0.193 0.000 3.086 332 T HA 0.217 4.568 4.350 0.000 0.000 0.250 332 T C 0.544 175.097 174.700 -0.245 0.000 1.074 332 T CA -0.394 61.575 62.100 -0.218 0.000 0.988 332 T CB 0.016 68.724 68.868 -0.268 0.000 0.988 332 T HN 0.164 nan 8.240 nan 0.000 0.530 333 R N 1.929 122.287 120.500 -0.236 0.000 2.295 333 R HA 0.406 4.747 4.340 0.000 0.000 0.324 333 R C 0.853 177.077 176.300 -0.127 0.000 0.968 333 R CA -0.621 55.361 56.100 -0.196 0.000 0.837 333 R CB 1.288 31.479 30.300 -0.182 0.000 1.133 333 R HN 0.209 nan 8.270 nan 0.000 0.450 334 Q N 1.522 121.257 119.800 -0.108 0.000 2.170 334 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 334 Q C 0.969 176.923 176.000 -0.076 0.000 0.976 334 Q CA 1.612 57.367 55.803 -0.080 0.000 0.858 334 Q CB 0.039 28.737 28.738 -0.067 0.000 0.907 334 Q HN 0.579 nan 8.270 nan 0.000 0.433 335 N N -0.799 117.851 118.700 -0.083 0.000 2.449 335 N HA -0.041 4.699 4.740 0.000 0.000 0.191 335 N C -0.142 175.293 175.510 -0.124 0.000 1.161 335 N CA 0.146 53.144 53.050 -0.087 0.000 0.863 335 N CB 0.265 38.706 38.487 -0.076 0.000 0.980 335 N HN -0.182 nan 8.380 nan 0.000 0.458 336 S N 0.924 116.547 115.700 -0.128 0.000 2.060 336 S HA 0.325 4.795 4.470 0.000 0.000 0.156 336 S C -1.867 172.627 174.600 -0.176 0.000 1.690 336 S CA -1.286 56.807 58.200 -0.178 0.000 1.238 336 S CB 0.604 63.746 63.200 -0.097 0.000 1.150 336 S HN 0.133 nan 8.310 nan 0.000 0.437 337 P HA 0.060 nan 4.420 nan 0.000 0.223 337 P C 0.052 177.403 177.300 0.084 0.000 1.151 337 P CA 0.692 63.771 63.100 -0.034 0.000 0.787 337 P CB -0.169 31.579 31.700 0.080 0.000 0.788 338 F N -1.891 118.110 119.950 0.085 0.000 2.662 338 F HA 0.826 5.354 4.527 0.001 0.000 0.312 338 F C -1.247 174.618 175.800 0.110 0.000 1.113 338 F CA -1.942 56.111 58.000 0.089 0.000 0.951 338 F CB 0.756 39.920 39.000 0.274 0.000 1.344 338 F HN -0.109 nan 8.300 nan 0.000 0.462 339 A N 0.490 123.461 122.820 0.251 0.000 2.430 339 A HA 0.668 4.989 4.320 0.000 0.000 0.300 339 A C -1.313 176.456 177.584 0.308 0.000 1.124 339 A CA -0.798 51.362 52.037 0.204 0.000 0.766 339 A CB 1.638 20.622 19.000 -0.026 0.000 1.328 339 A HN 0.947 nan 8.150 nan 0.000 0.424 340 E N 0.173 120.475 120.200 0.170 0.000 2.249 340 E HA 0.501 4.851 4.350 0.000 0.000 0.280 340 E C -1.865 174.814 176.600 0.133 0.000 1.016 340 E CA -0.287 55.925 56.400 -0.313 0.000 0.830 340 E CB 0.790 30.354 29.700 -0.226 0.000 1.081 340 E HN 0.445 nan 8.360 nan 0.000 0.395 341 F N 6.102 125.952 119.950 -0.166 0.000 2.496 341 F HA 0.311 4.838 4.527 0.000 0.000 0.341 341 F C -1.245 174.463 175.800 -0.153 0.000 1.134 341 F CA -0.951 56.987 58.000 -0.103 0.000 0.968 341 F CB 0.851 39.746 39.000 -0.175 0.000 1.205 341 F HN 0.470 nan 8.300 nan 0.000 0.436 346 P HA -0.182 nan 4.420 nan 0.000 0.216 346 P C 0.808 178.052 177.300 -0.094 0.000 1.154 346 P CA 1.797 64.569 63.100 -0.547 0.000 0.865 346 P CB 0.193 31.765 31.700 -0.214 0.000 0.789 347 K N -1.863 118.554 120.400 0.029 0.000 2.399 347 K HA 0.444 4.764 4.320 0.000 0.000 0.204 347 K C 0.557 177.184 176.600 0.045 0.000 1.023 347 K CA 0.279 56.611 56.287 0.075 0.000 1.127 347 K CB 0.238 32.759 32.500 0.035 0.000 0.856 347 K HN -0.086 nan 8.250 nan 0.000 0.514 348 A N 2.927 125.791 122.820 0.073 0.000 2.748 348 A HA -0.195 4.125 4.320 0.000 0.000 0.297 348 A C 0.454 178.026 177.584 -0.020 0.000 1.508 348 A CA 1.537 53.554 52.037 -0.032 0.000 0.799 348 A CB -1.809 16.977 19.000 -0.357 0.000 1.011 348 A HN 0.639 nan 8.150 nan 0.000 0.500 349 D N -1.273 119.141 120.400 0.023 0.000 2.462 349 D HA 0.272 4.913 4.640 0.000 0.000 0.221 349 D C 0.340 176.668 176.300 0.047 0.000 1.173 349 D CA 0.773 54.788 54.000 0.024 0.000 0.831 349 D CB -0.193 40.615 40.800 0.014 0.000 1.001 349 D HN 1.016 nan 8.370 nan 0.000 0.499 350 Q N -1.438 118.408 119.800 0.077 0.000 2.666 350 Q HA 0.382 4.722 4.340 0.000 0.000 0.276 350 Q C -1.735 174.352 176.000 0.144 0.000 0.952 350 Q CA -1.065 54.792 55.803 0.090 0.000 0.850 350 Q CB 1.040 29.812 28.738 0.057 0.000 1.512 350 Q HN -0.138 nan 8.270 nan 0.000 0.395 351 V N 1.873 121.881 119.914 0.157 0.000 2.461 351 V HA 0.527 4.647 4.120 0.000 0.000 0.275 351 V C 0.274 176.472 176.094 0.173 0.000 1.047 351 V CA -0.227 62.211 62.300 0.229 0.000 0.955 351 V CB 0.861 32.771 31.823 0.144 0.000 0.988 351 V HN 0.607 nan 8.190 nan 0.000 0.471 352 V N 3.693 123.754 119.914 0.246 0.000 3.040 352 V HA 0.765 4.885 4.120 0.000 0.000 0.312 352 V C -2.678 173.574 176.094 0.264 0.000 1.115 352 V CA -2.443 59.943 62.300 0.144 0.000 0.998 352 V CB 1.734 33.581 31.823 0.041 0.000 1.042 352 V HN 0.637 nan 8.190 nan 0.000 0.433 356 H N 4.738 123.946 119.070 0.229 0.000 2.972 356 H HA 0.239 4.795 4.556 0.000 0.000 0.343 356 H C -1.770 173.617 175.328 0.098 0.000 1.054 356 H CA -0.245 55.895 56.048 0.153 0.000 1.412 356 H CB 1.171 31.018 29.762 0.143 0.000 1.385 356 H HN -0.073 nan 8.280 nan 0.000 0.600 357 P HA 0.075 nan 4.420 nan 0.000 0.269 357 P C 0.057 177.285 177.300 -0.120 0.000 1.478 357 P CA 0.138 62.883 63.100 -0.591 0.000 1.045 357 P CB 0.466 31.660 31.700 -0.844 0.000 1.512 358 Q N -0.312 119.477 119.800 -0.019 0.000 2.172 358 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 358 Q C 0.068 176.153 176.000 0.141 0.000 0.964 358 Q CA 0.825 56.658 55.803 0.049 0.000 0.855 358 Q CB -0.095 28.677 28.738 0.055 0.000 0.918 358 Q HN 0.261 nan 8.270 nan 0.000 0.444 359 L N 0.984 122.334 121.223 0.211 0.000 2.287 359 L HA 0.262 4.602 4.340 0.000 0.000 0.287 359 L C -0.542 176.452 176.870 0.206 0.000 1.022 359 L CA -0.125 54.867 54.840 0.254 0.000 0.814 359 L CB 1.097 43.329 42.059 0.288 0.000 1.217 359 L HN 0.056 nan 8.230 nan 0.000 0.420 360 L N 3.233 124.566 121.223 0.184 0.000 2.312 360 L HA 0.491 4.832 4.340 0.000 0.000 0.281 360 L C 1.122 178.087 176.870 0.159 0.000 1.070 360 L CA 0.462 55.392 54.840 0.149 0.000 0.805 360 L CB 0.989 43.114 42.059 0.110 0.000 1.174 360 L HN 0.879 nan 8.230 nan 0.000 0.434 361 G N 2.966 111.849 108.800 0.138 0.000 2.157 361 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 361 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 361 G C 0.382 175.366 174.900 0.141 0.000 0.979 361 G CA 0.252 45.430 45.100 0.130 0.000 0.650 361 G HN 0.653 nan 8.290 nan 0.000 0.529 362 E N 1.438 121.729 120.200 0.152 0.000 2.217 362 E HA 0.415 4.765 4.350 0.000 0.000 0.279 362 E C -1.902 174.789 176.600 0.152 0.000 1.068 362 E CA -1.531 54.965 56.400 0.160 0.000 0.882 362 E CB 0.627 30.432 29.700 0.174 0.000 1.039 362 E HN 0.239 nan 8.360 nan 0.000 0.418 363 P HA 0.088 nan 4.420 nan 0.000 0.277 363 P C -1.187 176.149 177.300 0.060 0.000 1.240 363 P CA -0.463 62.687 63.100 0.085 0.000 0.798 363 P CB 0.996 32.733 31.700 0.062 0.000 0.979 364 V N -1.283 118.589 119.914 -0.070 0.000 3.007 364 V HA 0.676 4.796 4.120 0.000 0.000 0.311 364 V C -2.808 173.034 176.094 -0.418 0.000 1.120 364 V CA -2.951 59.218 62.300 -0.219 0.000 0.980 364 V CB 1.259 33.025 31.823 -0.095 0.000 1.033 364 V HN 0.296 nan 8.190 nan 0.000 0.429 365 P HA 0.273 nan 4.420 nan 0.000 0.266 365 P C -0.755 176.279 177.300 -0.444 0.000 1.195 365 P CA 0.280 62.986 63.100 -0.658 0.000 0.768 365 P CB 0.254 31.358 31.700 -0.994 0.000 0.838 366 E N 2.233 122.242 120.200 -0.318 0.000 2.145 366 E HA 0.164 4.514 4.350 0.000 0.000 0.262 366 E C -0.306 176.137 176.600 -0.263 0.000 0.883 366 E CA -0.556 55.697 56.400 -0.246 0.000 0.748 366 E CB 0.510 30.111 29.700 -0.164 0.000 1.140 366 E HN 0.344 nan 8.360 nan 0.000 0.417 367 N N 2.714 121.235 118.700 -0.298 0.000 2.735 367 N HA -0.247 4.493 4.740 0.000 0.000 0.248 367 N C 0.559 175.841 175.510 -0.380 0.000 1.083 367 N CA 1.484 54.359 53.050 -0.292 0.000 0.703 367 N CB -1.075 37.302 38.487 -0.183 0.000 1.005 367 N HN 0.945 nan 8.380 nan 0.000 0.550 368 G N -2.011 106.405 108.800 -0.640 0.000 2.179 368 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 368 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 368 G C 0.184 174.975 174.900 -0.182 0.000 0.977 368 G CA 0.799 45.496 45.100 -0.672 0.000 0.641 368 G HN 0.606 nan 8.290 nan 0.000 0.533 372 L N 1.616 122.757 121.223 -0.137 0.000 2.191 372 L HA -0.122 4.218 4.340 0.000 0.000 0.212 372 L C 1.981 178.777 176.870 -0.124 0.000 1.103 372 L CA 2.475 57.197 54.840 -0.196 0.000 0.769 372 L CB -0.777 41.127 42.059 -0.258 0.000 0.908 372 L HN 0.761 nan 8.230 nan 0.000 0.438 373 S N -1.007 114.651 115.700 -0.071 0.000 2.469 373 S HA -0.159 4.312 4.470 0.000 0.000 0.238 373 S C 1.834 176.434 174.600 0.001 0.000 0.998 373 S CA 0.496 58.683 58.200 -0.022 0.000 0.957 373 S CB -0.339 62.848 63.200 -0.022 0.000 0.764 373 S HN 0.457 nan 8.310 nan 0.000 0.514 374 R N 0.560 121.049 120.500 -0.018 0.000 2.236 374 R HA 0.246 4.587 4.340 0.000 0.000 0.208 374 R C 0.403 176.730 176.300 0.045 0.000 1.036 374 R CA 0.469 56.573 56.100 0.006 0.000 1.001 374 R CB -0.309 29.980 30.300 -0.018 0.000 0.896 374 R HN 0.446 nan 8.270 nan 0.000 0.464 375 L N 2.439 123.684 121.223 0.038 0.000 3.029 375 L HA 0.110 4.450 4.340 0.000 0.000 0.231 375 L C 0.279 177.298 176.870 0.249 0.000 1.327 375 L CA -0.357 54.543 54.840 0.101 0.000 1.166 375 L CB 0.316 42.296 42.059 -0.132 0.000 1.532 375 L HN 0.065 nan 8.230 nan 0.000 0.473 376 D N -2.134 118.368 120.400 0.171 0.000 2.369 376 D HA -0.008 4.632 4.640 0.000 0.000 0.211 376 D C 0.576 176.940 176.300 0.107 0.000 1.077 376 D CA -0.067 54.020 54.000 0.145 0.000 0.842 376 D CB 0.372 41.228 40.800 0.093 0.000 0.947 376 D HN 0.144 nan 8.370 nan 0.000 0.509 377 Q N 1.037 120.913 119.800 0.128 0.000 2.260 377 Q HA 0.402 4.742 4.340 0.000 0.000 0.238 377 Q C -2.363 173.675 176.000 0.064 0.000 0.948 377 Q CA -2.164 53.695 55.803 0.095 0.000 0.895 377 Q CB 0.527 29.331 28.738 0.110 0.000 1.218 377 Q HN 0.064 nan 8.270 nan 0.000 0.470 378 P HA 0.067 nan 4.420 nan 0.000 0.267 378 P C 0.459 177.730 177.300 -0.048 0.000 1.200 378 P CA 1.058 64.152 63.100 -0.011 0.000 0.772 378 P CB 0.422 32.129 31.700 0.012 0.000 0.855 379 G N 1.849 110.562 108.800 -0.146 0.000 2.550 379 G HA2 -0.327 3.634 3.960 0.000 0.000 0.277 379 G HA3 -0.327 3.634 3.960 0.000 0.000 0.277 379 G C 0.317 174.893 174.900 -0.540 0.000 1.190 379 G CA -0.023 44.911 45.100 -0.278 0.000 0.971 379 G HN 0.403 nan 8.290 nan 0.000 0.559 380 F N 2.994 122.798 119.950 -0.244 0.000 2.773 380 F HA 0.412 4.939 4.527 0.000 0.000 0.304 380 F C 2.241 177.971 175.800 -0.117 0.000 1.129 380 F CA 1.255 59.001 58.000 -0.423 0.000 1.378 380 F CB 0.234 39.050 39.000 -0.307 0.000 1.095 380 F HN 1.609 nan 8.300 nan 0.000 0.565 381 G N 0.928 109.787 108.800 0.099 0.000 2.168 381 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 381 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 381 G C 0.134 175.144 174.900 0.183 0.000 0.997 381 G CA 0.446 45.647 45.100 0.167 0.000 0.708 381 G HN 0.516 nan 8.290 nan 0.000 0.520 382 V N -2.935 117.099 119.914 0.200 0.000 3.046 382 V HA 1.019 5.139 4.120 0.000 0.000 0.316 382 V C 0.125 176.483 176.094 0.440 0.000 1.104 382 V CA 0.030 62.486 62.300 0.261 0.000 1.006 382 V CB 1.983 33.942 31.823 0.227 0.000 1.058 382 V HN 1.208 nan 8.190 nan 0.000 0.440 383 T N 0.099 114.893 114.554 0.400 0.000 2.907 383 T HA 0.694 5.045 4.350 0.000 0.000 0.292 383 T C -0.773 174.007 174.700 0.133 0.000 1.043 383 T CA -0.649 61.634 62.100 0.304 0.000 1.003 383 T CB 1.645 70.596 68.868 0.139 0.000 1.084 383 T HN 0.936 nan 8.240 nan 0.000 0.483 384 L N 2.867 123.898 121.223 -0.319 0.000 2.410 384 L HA 0.368 4.708 4.340 0.000 0.000 0.273 384 L C 0.435 177.226 176.870 -0.132 0.000 1.152 384 L CA -0.084 54.558 54.840 -0.329 0.000 0.855 384 L CB 0.203 41.878 42.059 -0.639 0.000 1.129 384 L HN 0.830 nan 8.230 nan 0.000 0.463 385 N N 6.253 124.924 118.700 -0.049 0.000 2.438 385 N HA 0.108 4.848 4.740 0.000 0.000 0.267 385 N C -1.913 173.558 175.510 -0.064 0.000 1.222 385 N CA -1.473 51.561 53.050 -0.027 0.000 0.930 385 N CB 1.098 39.586 38.487 0.001 0.000 1.083 385 N HN 0.394 nan 8.380 nan 0.000 0.476 386 P HA -0.097 nan 4.420 nan 0.000 0.221 386 P C 0.720 177.987 177.300 -0.055 0.000 1.145 386 P CA 0.818 63.877 63.100 -0.069 0.000 0.795 386 P CB 0.394 32.065 31.700 -0.049 0.000 0.775 387 E N -0.831 119.347 120.200 -0.037 0.000 2.274 387 E HA -0.070 4.280 4.350 0.000 0.000 0.194 387 E C -0.166 176.411 176.600 -0.039 0.000 0.996 387 E CA 0.255 56.638 56.400 -0.029 0.000 0.840 387 E CB -0.770 28.921 29.700 -0.014 0.000 0.772 387 E HN 0.124 nan 8.360 nan 0.000 0.491 388 C N 2.848 122.117 119.300 -0.052 0.000 2.442 388 C HA 0.234 4.695 4.460 0.000 0.000 0.362 388 C C -0.032 174.923 174.990 -0.058 0.000 1.242 388 C CA -0.606 58.379 59.018 -0.054 0.000 1.741 388 C CB -0.865 26.839 27.740 -0.059 0.000 2.378 388 C HN 0.322 nan 8.230 nan 0.000 0.549 389 Q N 3.119 122.898 119.800 -0.036 0.000 2.244 389 Q HA 0.192 4.533 4.340 0.000 0.000 0.276 389 Q C -0.298 175.697 176.000 -0.008 0.000 1.122 389 Q CA 0.411 56.200 55.803 -0.023 0.000 0.920 389 Q CB 0.370 29.108 28.738 0.000 0.000 1.186 389 Q HN 0.668 nan 8.270 nan 0.000 0.393 390 L N 2.558 123.755 121.223 -0.044 0.000 2.418 390 L HA 0.312 4.652 4.340 0.000 0.000 0.265 390 L C 0.241 177.190 176.870 0.132 0.000 1.143 390 L CA -0.408 54.421 54.840 -0.018 0.000 0.809 390 L CB 0.621 42.503 42.059 -0.295 0.000 1.124 390 L HN 0.599 nan 8.230 nan 0.000 0.456 391 H N 3.527 122.690 119.070 0.155 0.000 2.689 391 H HA 0.320 4.876 4.556 0.000 0.000 0.346 391 H C -1.381 174.087 175.328 0.233 0.000 1.037 391 H CA -0.798 55.340 56.048 0.150 0.000 1.234 391 H CB 1.654 31.453 29.762 0.062 0.000 1.572 391 H HN 0.544 nan 8.280 nan 0.000 0.524 392 R N 6.723 127.180 120.500 -0.071 0.000 2.287 392 R HA 0.237 4.577 4.340 0.000 0.000 0.316 392 R C -1.825 174.336 176.300 -0.231 0.000 1.050 392 R CA -1.653 54.399 56.100 -0.079 0.000 0.983 392 R CB 0.787 31.020 30.300 -0.113 0.000 1.140 392 R HN 0.471 nan 8.270 nan 0.000 0.528 393 P HA -0.082 nan 4.420 nan 0.000 0.223 393 P C -0.741 176.192 177.300 -0.612 0.000 1.151 393 P CA 1.057 63.981 63.100 -0.293 0.000 0.787 393 P CB 0.310 31.783 31.700 -0.378 0.000 0.788 394 Y N -0.810 119.503 120.300 0.022 0.000 2.609 394 Y HA 0.519 5.070 4.550 0.001 0.000 0.342 394 Y C 0.898 176.778 175.900 -0.033 0.000 1.058 394 Y CA -0.661 57.438 58.100 -0.001 0.000 1.055 394 Y CB 1.517 39.973 38.460 -0.006 0.000 1.292 394 Y HN -0.220 nan 8.280 nan 0.000 0.476 395 T N -2.184 112.468 114.554 0.163 0.000 2.838 395 T HA 0.740 5.090 4.350 0.000 0.000 0.292 395 T C -1.166 173.605 174.700 0.119 0.000 1.113 395 T CA -0.752 61.392 62.100 0.074 0.000 1.008 395 T CB 2.503 71.358 68.868 -0.022 0.000 1.259 395 T HN 0.919 nan 8.240 nan 0.000 0.520 396 H N 0.000 119.042 119.070 -0.046 0.000 2.539 396 H HA 0.000 4.556 4.556 0.001 0.000 0.296 396 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 396 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 396 H HN 0.000 nan 8.280 nan 0.000 0.496