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 3dwg_1_B DATA FIRST_RESID -1 DATA SEQUENCE RHMTRYDSLL QALGNTPLVG LQRLSPRWDD GRDGPHVRLW AKLEDRNPTG DATA SEQUENCE SIKDRPAVRM IEQAEADGLL RPGATILEPT SGNTGISLAM AARLKGYRLI DATA SEQUENCE CVMPENTSVE RRQLLELYGA QIIFSAAXXX XNTAVATAKE LAATNPSWVM DATA SEQUENCE LYQYGNPANT DSHYCGTGPE LLADLPEITH FVAGLGTTGT LMGTGRFLRE DATA SEQUENCE HVANVKIVAA EPRYGEGVYA LRNMDEGFVP ELYDPEILTA RYSVGAVDAV DATA SEQUENCE RRTRELVHTE GIFAGISTGA VLHAALGVGA GALAAGERAD IALVVADAGW DATA SEQUENCE KYLSTGAYAG SLDDAETALE GQLWA 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.325 176.300 0.042 0.000 0.893 -1 R CA 0.000 56.145 56.100 0.076 0.000 0.921 -1 R CB 0.000 30.326 30.300 0.044 0.000 0.687 0 H N -0.076 119.020 119.070 0.042 0.000 2.921 0 H HA -0.144 4.409 4.556 -0.005 0.000 0.281 0 H C 0.409 175.734 175.328 -0.003 0.000 1.165 0 H CA 1.818 57.879 56.048 0.021 0.000 1.151 0 H CB -1.800 27.965 29.762 0.006 0.000 1.311 0 H HN 0.900 nan 8.280 nan 0.000 0.361 1 M N -0.450 119.148 119.600 -0.003 0.000 2.598 1 M HA 0.509 4.987 4.480 -0.005 0.000 0.317 1 M C 1.570 177.758 176.300 -0.188 0.000 1.201 1 M CA 0.541 55.752 55.300 -0.148 0.000 0.971 1 M CB 1.604 34.046 32.600 -0.263 0.000 1.657 1 M HN 0.574 nan 8.290 nan 0.000 0.470 2 T N -0.228 114.135 114.554 -0.318 0.000 2.980 2 T HA 0.233 4.580 4.350 -0.005 0.000 0.252 2 T C 0.298 174.822 174.700 -0.293 0.000 0.962 2 T CA 0.152 62.140 62.100 -0.186 0.000 0.932 2 T CB 0.634 69.457 68.868 -0.077 0.000 1.188 2 T HN 0.630 nan 8.240 nan 0.000 0.500 3 R N 0.325 120.551 120.500 -0.456 0.000 2.514 3 R HA 0.610 4.947 4.340 -0.005 0.000 0.301 3 R C -1.868 174.105 176.300 -0.544 0.000 0.962 3 R CA -0.544 55.358 56.100 -0.331 0.000 0.882 3 R CB 1.057 31.260 30.300 -0.163 0.000 1.143 3 R HN 0.307 nan 8.270 nan 0.000 0.452 4 Y N 1.199 121.499 120.300 0.000 0.000 2.492 4 Y HA 0.187 4.734 4.550 -0.005 0.000 0.346 4 Y C 0.173 176.073 175.900 -0.001 0.000 0.997 4 Y CA -0.862 57.238 58.100 -0.000 0.000 1.025 4 Y CB 2.313 40.774 38.460 0.001 0.000 1.263 4 Y HN 0.621 nan 8.280 nan 0.000 0.454 5 D N 0.710 121.201 120.400 0.153 0.000 2.355 5 D HA 0.029 4.666 4.640 -0.005 0.000 0.218 5 D C -0.033 176.312 176.300 0.075 0.000 1.004 5 D CA 0.823 54.874 54.000 0.085 0.000 0.880 5 D CB 0.331 41.163 40.800 0.053 0.000 0.911 5 D HN 0.431 nan 8.370 nan 0.000 0.528 6 S N -1.407 114.348 115.700 0.091 0.000 2.587 6 S HA 0.214 4.681 4.470 -0.005 0.000 0.269 6 S C 0.382 174.993 174.600 0.019 0.000 1.154 6 S CA -0.819 57.408 58.200 0.045 0.000 0.824 6 S CB 1.311 64.525 63.200 0.023 0.000 1.118 6 S HN -0.106 nan 8.310 nan 0.000 0.462 7 L N 1.276 122.497 121.223 -0.004 0.000 2.079 7 L HA 0.134 4.472 4.340 -0.005 0.000 0.210 7 L C 2.082 178.901 176.870 -0.084 0.000 1.081 7 L CA 1.676 56.491 54.840 -0.042 0.000 0.752 7 L CB -0.955 41.096 42.059 -0.014 0.000 0.896 7 L HN 0.845 nan 8.230 nan 0.000 0.433 8 L N -1.161 120.031 121.223 -0.052 0.000 2.131 8 L HA -0.244 4.093 4.340 -0.005 0.000 0.210 8 L C 2.458 179.272 176.870 -0.094 0.000 1.092 8 L CA 1.160 55.964 54.840 -0.060 0.000 0.759 8 L CB -0.456 41.586 42.059 -0.028 0.000 0.903 8 L HN 0.395 nan 8.230 nan 0.000 0.435 9 Q N -0.550 119.197 119.800 -0.089 0.000 2.436 9 Q HA -0.053 4.284 4.340 -0.005 0.000 0.209 9 Q C 1.897 177.663 176.000 -0.390 0.000 0.965 9 Q CA 0.955 56.705 55.803 -0.089 0.000 0.910 9 Q CB -0.029 28.764 28.738 0.091 0.000 0.980 9 Q HN 0.509 nan 8.270 nan 0.000 0.491 10 A N 0.350 122.816 122.820 -0.591 0.000 2.307 10 A HA 0.118 4.435 4.320 -0.005 0.000 0.218 10 A C 0.469 177.799 177.584 -0.423 0.000 1.228 10 A CA -0.350 51.120 52.037 -0.944 0.000 0.857 10 A CB -0.059 18.493 19.000 -0.746 0.000 0.897 10 A HN 0.290 nan 8.150 nan 0.000 0.495 11 L N 0.634 121.703 121.223 -0.257 0.000 2.490 11 L HA 0.456 4.793 4.340 -0.005 0.000 0.274 11 L C 0.960 177.760 176.870 -0.116 0.000 1.201 11 L CA 1.576 56.330 54.840 -0.143 0.000 0.869 11 L CB -0.455 41.542 42.059 -0.103 0.000 1.123 11 L HN 0.894 nan 8.230 nan 0.000 0.484 12 G N 4.014 112.768 108.800 -0.076 0.000 2.593 12 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.237 12 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.237 12 G C 0.129 175.008 174.900 -0.036 0.000 1.312 12 G CA -0.199 44.871 45.100 -0.050 0.000 0.896 12 G HN 1.287 nan 8.290 nan 0.000 0.574 13 N N 0.109 118.795 118.700 -0.024 0.000 2.714 13 N HA -0.189 4.548 4.740 -0.005 0.000 0.252 13 N C 0.754 176.276 175.510 0.020 0.000 1.014 13 N CA 2.095 55.145 53.050 0.001 0.000 0.735 13 N CB -1.708 36.796 38.487 0.027 0.000 0.924 13 N HN 1.692 nan 8.380 nan 0.000 0.540 14 T N -2.136 112.431 114.554 0.021 0.000 2.899 14 T HA 0.559 4.906 4.350 -0.005 0.000 0.284 14 T C -2.271 172.462 174.700 0.054 0.000 1.004 14 T CA -1.504 60.621 62.100 0.042 0.000 1.043 14 T CB 2.006 70.905 68.868 0.051 0.000 1.013 14 T HN -0.088 nan 8.240 nan 0.000 0.518 15 P HA 0.362 nan 4.420 nan 0.000 0.271 15 P C -1.030 176.332 177.300 0.102 0.000 1.218 15 P CA -0.718 62.431 63.100 0.082 0.000 0.780 15 P CB 0.386 32.139 31.700 0.088 0.000 0.901 16 L N 3.576 124.870 121.223 0.118 0.000 2.305 16 L HA 0.453 4.790 4.340 -0.005 0.000 0.284 16 L C -1.109 175.930 176.870 0.282 0.000 1.013 16 L CA -0.506 54.441 54.840 0.179 0.000 0.819 16 L CB 1.514 43.639 42.059 0.109 0.000 1.227 16 L HN 0.043 nan 8.230 nan 0.000 0.417 17 V N 4.735 124.835 119.914 0.311 0.000 2.448 17 V HA 0.643 4.761 4.120 -0.005 0.000 0.295 17 V C 0.719 176.961 176.094 0.247 0.000 1.025 17 V CA -0.524 61.931 62.300 0.259 0.000 0.859 17 V CB 1.528 33.422 31.823 0.119 0.000 0.988 17 V HN 0.888 nan 8.190 nan 0.000 0.431 18 G N 4.328 113.190 108.800 0.104 0.000 2.442 18 G HA2 0.460 4.417 3.960 -0.005 0.000 0.249 18 G HA3 0.460 4.417 3.960 -0.005 0.000 0.249 18 G C -0.315 174.284 174.900 -0.500 0.000 1.263 18 G CA -0.433 44.394 45.100 -0.454 0.000 0.846 18 G HN 0.677 nan 8.290 nan 0.000 0.555 19 L N 2.668 123.614 121.223 -0.461 0.000 2.417 19 L HA 0.201 4.539 4.340 -0.005 0.000 0.258 19 L C 1.478 178.072 176.870 -0.459 0.000 1.088 19 L CA -0.291 54.341 54.840 -0.347 0.000 0.975 19 L CB 0.798 42.768 42.059 -0.149 0.000 1.341 19 L HN 0.691 nan 8.230 nan 0.000 0.431 20 Q N 0.485 119.813 119.800 -0.786 0.000 2.226 20 Q HA -0.117 4.220 4.340 -0.005 0.000 0.204 20 Q C 1.709 177.534 176.000 -0.291 0.000 0.975 20 Q CA 1.363 56.672 55.803 -0.823 0.000 0.866 20 Q CB 0.178 28.285 28.738 -1.051 0.000 0.915 20 Q HN 0.593 nan 8.270 nan 0.000 0.440 21 R N -0.473 119.894 120.500 -0.221 0.000 2.128 21 R HA 0.030 4.367 4.340 -0.005 0.000 0.211 21 R C 1.888 178.150 176.300 -0.063 0.000 1.067 21 R CA 0.303 56.337 56.100 -0.111 0.000 1.010 21 R CB -0.033 30.207 30.300 -0.100 0.000 0.922 21 R HN 0.098 nan 8.270 nan 0.000 0.457 22 L N 1.181 122.360 121.223 -0.073 0.000 2.313 22 L HA 0.119 4.456 4.340 -0.005 0.000 0.214 22 L C 0.270 177.127 176.870 -0.022 0.000 1.119 22 L CA 1.022 55.835 54.840 -0.044 0.000 0.809 22 L CB -0.001 42.027 42.059 -0.052 0.000 0.933 22 L HN -0.094 nan 8.230 nan 0.000 0.449 23 S N 0.900 116.602 115.700 0.003 0.000 2.549 23 S HA 0.046 4.513 4.470 -0.005 0.000 0.286 23 S C -1.363 173.266 174.600 0.048 0.000 1.314 23 S CA -0.720 57.515 58.200 0.057 0.000 1.062 23 S CB 0.724 64.046 63.200 0.202 0.000 0.865 23 S HN 0.148 nan 8.310 nan 0.000 0.498 24 P HA -0.093 nan 4.420 nan 0.000 0.216 24 P C 0.328 177.655 177.300 0.044 0.000 1.150 24 P CA 1.100 64.212 63.100 0.021 0.000 0.843 24 P CB 0.235 31.936 31.700 0.003 0.000 0.787 25 R N -1.659 118.882 120.500 0.068 0.000 2.912 25 R HA 0.050 4.387 4.340 -0.005 0.000 0.278 25 R C 0.271 176.636 176.300 0.108 0.000 1.533 25 R CA -0.500 55.652 56.100 0.086 0.000 1.061 25 R CB -0.298 30.036 30.300 0.056 0.000 1.313 25 R HN 0.047 nan 8.270 nan 0.000 0.443 26 W N 3.929 125.204 121.300 -0.041 0.000 2.381 26 W HA -0.020 4.637 4.660 -0.005 0.000 0.301 26 W C -0.672 175.822 176.519 -0.040 0.000 1.205 26 W CA 1.291 58.582 57.345 -0.090 0.000 1.285 26 W CB 0.445 29.828 29.460 -0.129 0.000 1.133 26 W HN 0.454 nan 8.180 nan 0.000 0.521 27 D N 1.632 122.083 120.400 0.085 0.000 2.198 27 D HA 0.082 4.719 4.640 -0.005 0.000 0.245 27 D C -0.363 175.968 176.300 0.051 0.000 1.079 27 D CA 0.034 54.062 54.000 0.048 0.000 0.854 27 D CB 0.998 41.867 40.800 0.116 0.000 1.148 27 D HN -0.038 nan 8.370 nan 0.000 0.456 28 D N 0.848 121.284 120.400 0.060 0.000 2.399 28 D HA 0.407 5.044 4.640 -0.005 0.000 0.241 28 D C 0.614 176.937 176.300 0.038 0.000 1.133 28 D CA 0.393 54.426 54.000 0.055 0.000 0.890 28 D CB 1.628 42.463 40.800 0.059 0.000 1.201 28 D HN 0.491 nan 8.370 nan 0.000 0.432 29 G N -0.581 108.234 108.800 0.025 0.000 2.578 29 G HA2 0.349 4.307 3.960 -0.005 0.000 0.302 29 G HA3 0.349 4.307 3.960 -0.005 0.000 0.302 29 G C 0.711 175.619 174.900 0.013 0.000 1.243 29 G CA 0.091 45.205 45.100 0.022 0.000 0.843 29 G HN 0.401 nan 8.290 nan 0.000 0.486 30 R N -1.222 119.286 120.500 0.014 0.000 2.159 30 R HA 0.156 4.493 4.340 -0.005 0.000 0.237 30 R C 2.051 178.355 176.300 0.007 0.000 1.131 30 R CA 2.873 58.979 56.100 0.009 0.000 0.982 30 R CB -1.833 28.473 30.300 0.010 0.000 0.868 30 R HN 1.157 nan 8.270 nan 0.000 0.453 31 D N -1.223 119.182 120.400 0.009 0.000 2.340 31 D HA 0.423 5.060 4.640 -0.005 0.000 0.220 31 D C 1.095 177.396 176.300 0.002 0.000 1.039 31 D CA 1.133 55.137 54.000 0.006 0.000 0.866 31 D CB -0.076 40.730 40.800 0.010 0.000 0.913 31 D HN 1.231 nan 8.370 nan 0.000 0.523 32 G N -0.730 108.069 108.800 -0.001 0.000 2.347 32 G HA2 0.287 4.244 3.960 -0.005 0.000 0.341 32 G HA3 0.287 4.244 3.960 -0.005 0.000 0.341 32 G C -3.084 171.803 174.900 -0.021 0.000 1.287 32 G CA -0.339 44.754 45.100 -0.012 0.000 0.984 32 G HN 0.213 nan 8.290 nan 0.000 0.526 33 P HA 0.257 nan 4.420 nan 0.000 0.274 33 P C 0.175 177.424 177.300 -0.085 0.000 1.246 33 P CA -0.341 62.694 63.100 -0.107 0.000 0.795 33 P CB 0.111 31.710 31.700 -0.170 0.000 1.006 34 H N -1.016 118.016 119.070 -0.063 0.000 2.771 34 H HA 0.255 4.808 4.556 -0.005 0.000 0.364 34 H C -0.980 174.303 175.328 -0.075 0.000 1.133 34 H CA -0.569 55.418 56.048 -0.102 0.000 1.423 34 H CB 0.101 29.733 29.762 -0.216 0.000 1.425 34 H HN 0.054 nan 8.280 nan 0.000 0.606 35 V N 4.578 124.566 119.914 0.124 0.000 2.398 35 V HA 0.314 4.431 4.120 -0.005 0.000 0.282 35 V C -0.013 176.114 176.094 0.055 0.000 1.014 35 V CA -0.631 61.723 62.300 0.090 0.000 0.838 35 V CB 0.919 32.761 31.823 0.030 0.000 1.018 35 V HN 0.766 nan 8.190 nan 0.000 0.432 36 R N 4.294 124.824 120.500 0.051 0.000 2.589 36 R HA 0.758 5.095 4.340 -0.005 0.000 0.293 36 R C -1.170 175.119 176.300 -0.018 0.000 0.963 36 R CA -0.741 55.283 56.100 -0.127 0.000 0.905 36 R CB 2.380 32.338 30.300 -0.570 0.000 1.144 36 R HN 0.531 nan 8.270 nan 0.000 0.459 37 L N 2.256 123.454 121.223 -0.042 0.000 2.309 37 L HA 0.493 4.830 4.340 -0.005 0.000 0.282 37 L C -1.038 175.788 176.870 -0.074 0.000 1.036 37 L CA -0.571 54.278 54.840 0.016 0.000 0.806 37 L CB 1.100 43.162 42.059 0.005 0.000 1.220 37 L HN 0.480 nan 8.230 nan 0.000 0.429 38 W N 1.896 123.284 121.300 0.147 0.000 2.683 38 W HA 0.657 5.315 4.660 -0.002 0.000 0.329 38 W C -0.356 176.223 176.519 0.100 0.000 1.037 38 W CA -0.484 56.952 57.345 0.150 0.000 1.232 38 W CB 1.927 31.479 29.460 0.152 0.000 1.390 38 W HN 0.416 nan 8.180 nan 0.000 0.465 39 A N 3.302 126.294 122.820 0.287 0.000 2.260 39 A HA 0.632 4.950 4.320 -0.005 0.000 0.314 39 A C -0.621 177.074 177.584 0.186 0.000 1.257 39 A CA -0.791 51.354 52.037 0.179 0.000 0.871 39 A CB 0.761 19.822 19.000 0.102 0.000 1.166 39 A HN 0.422 nan 8.150 nan 0.000 0.522 40 K N 3.138 123.638 120.400 0.167 0.000 2.267 40 K HA 0.428 4.745 4.320 -0.005 0.000 0.282 40 K C -0.960 175.711 176.600 0.120 0.000 1.078 40 K CA -0.034 56.344 56.287 0.152 0.000 0.903 40 K CB 0.081 32.687 32.500 0.177 0.000 1.111 40 K HN 0.597 nan 8.250 nan 0.000 0.475 41 L N 5.475 126.763 121.223 0.108 0.000 2.389 41 L HA 0.204 4.542 4.340 -0.005 0.000 0.265 41 L C 0.715 177.640 176.870 0.092 0.000 1.167 41 L CA -0.287 54.610 54.840 0.095 0.000 1.045 41 L CB 0.511 42.627 42.059 0.095 0.000 1.351 41 L HN 0.650 nan 8.230 nan 0.000 0.419 42 E N 1.111 121.368 120.200 0.095 0.000 2.482 42 E HA -0.127 4.221 4.350 -0.005 0.000 0.196 42 E C 1.277 177.932 176.600 0.091 0.000 1.047 42 E CA 0.393 56.849 56.400 0.093 0.000 0.869 42 E CB 0.214 29.980 29.700 0.110 0.000 0.836 42 E HN 0.685 nan 8.360 nan 0.000 0.520 43 D N 0.186 120.646 120.400 0.100 0.000 2.371 43 D HA -0.144 4.493 4.640 -0.005 0.000 0.221 43 D C 1.280 177.647 176.300 0.113 0.000 0.986 43 D CA 0.211 54.282 54.000 0.118 0.000 0.899 43 D CB -0.040 40.845 40.800 0.143 0.000 0.902 43 D HN -0.023 nan 8.370 nan 0.000 0.530 44 R N 0.479 121.034 120.500 0.092 0.000 2.307 44 R HA 0.107 4.444 4.340 -0.005 0.000 0.199 44 R C 0.555 176.882 176.300 0.045 0.000 1.000 44 R CA -0.118 56.027 56.100 0.075 0.000 1.023 44 R CB -0.559 29.783 30.300 0.071 0.000 0.908 44 R HN 0.279 nan 8.270 nan 0.000 0.473 45 N N 1.166 119.890 118.700 0.040 0.000 2.371 45 N HA -0.005 4.732 4.740 -0.005 0.000 0.243 45 N C -1.659 173.857 175.510 0.009 0.000 1.287 45 N CA -0.996 52.060 53.050 0.010 0.000 0.911 45 N CB 0.384 38.879 38.487 0.012 0.000 1.142 45 N HN -0.184 nan 8.380 nan 0.000 0.451 46 P HA -0.173 nan 4.420 nan 0.000 0.217 46 P C 1.051 178.369 177.300 0.031 0.000 1.162 46 P CA 2.293 65.391 63.100 -0.002 0.000 0.901 46 P CB -0.017 31.670 31.700 -0.020 0.000 0.793 47 T N -6.234 108.325 114.554 0.008 0.000 3.105 47 T HA 0.427 4.774 4.350 -0.005 0.000 0.253 47 T C 1.237 175.962 174.700 0.042 0.000 1.047 47 T CA 0.279 62.386 62.100 0.012 0.000 0.944 47 T CB -0.526 68.245 68.868 -0.162 0.000 1.016 47 T HN 0.288 nan 8.240 nan 0.000 0.544 48 G N 1.001 109.835 108.800 0.056 0.000 2.132 48 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.228 48 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.228 48 G C 0.084 175.043 174.900 0.098 0.000 1.000 48 G CA 0.253 45.411 45.100 0.096 0.000 0.693 48 G HN 1.559 nan 8.290 nan 0.000 0.515 49 S N -1.786 113.955 115.700 0.068 0.000 2.625 49 S HA 0.680 5.147 4.470 -0.005 0.000 0.271 49 S C 0.915 175.559 174.600 0.074 0.000 1.161 49 S CA -0.056 58.194 58.200 0.084 0.000 0.820 49 S CB 1.368 64.623 63.200 0.090 0.000 1.137 49 S HN 0.845 nan 8.310 nan 0.000 0.470 50 I N 0.976 121.607 120.570 0.102 0.000 2.700 50 I HA -0.091 4.076 4.170 -0.005 0.000 0.261 50 I C 1.471 177.649 176.117 0.102 0.000 1.219 50 I CA 1.013 62.387 61.300 0.123 0.000 1.463 50 I CB -0.071 38.035 38.000 0.178 0.000 1.092 50 I HN 0.551 nan 8.210 nan 0.000 0.452 51 K N 0.568 121.014 120.400 0.077 0.000 2.439 51 K HA -0.111 4.207 4.320 -0.005 0.000 0.197 51 K C 1.310 177.909 176.600 -0.002 0.000 1.041 51 K CA 0.675 56.990 56.287 0.048 0.000 0.970 51 K CB -0.491 32.032 32.500 0.039 0.000 0.773 51 K HN 0.395 nan 8.250 nan 0.000 0.479 52 D N 0.944 121.336 120.400 -0.013 0.000 2.182 52 D HA -0.135 4.502 4.640 -0.005 0.000 0.201 52 D C 1.940 178.208 176.300 -0.053 0.000 0.986 52 D CA 0.932 54.908 54.000 -0.040 0.000 0.847 52 D CB 0.066 40.843 40.800 -0.039 0.000 0.942 52 D HN 0.235 nan 8.370 nan 0.000 0.467 53 R N 0.415 120.878 120.500 -0.063 0.000 2.064 53 R HA -0.070 4.267 4.340 -0.005 0.000 0.228 53 R C -0.489 175.726 176.300 -0.143 0.000 1.144 53 R CA 1.350 57.373 56.100 -0.127 0.000 0.932 53 R CB -1.464 28.711 30.300 -0.208 0.000 0.833 53 R HN 0.287 nan 8.270 nan 0.000 0.429 54 P HA -0.098 nan 4.420 nan 0.000 0.218 54 P C 0.958 178.225 177.300 -0.055 0.000 1.149 54 P CA 1.680 64.724 63.100 -0.094 0.000 0.817 54 P CB 0.014 31.696 31.700 -0.030 0.000 0.785 55 A N 0.170 122.963 122.820 -0.045 0.000 1.877 55 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 55 A C 2.494 180.054 177.584 -0.040 0.000 1.186 55 A CA 1.876 53.888 52.037 -0.041 0.000 0.620 55 A CB -1.679 17.293 19.000 -0.046 0.000 0.822 55 A HN 0.047 nan 8.150 nan 0.000 0.443 56 V N -0.066 119.822 119.914 -0.043 0.000 2.343 56 V HA -0.253 3.864 4.120 -0.005 0.000 0.247 56 V C 2.695 178.771 176.094 -0.030 0.000 1.051 56 V CA 2.466 64.747 62.300 -0.031 0.000 1.036 56 V CB -0.783 31.018 31.823 -0.037 0.000 0.654 56 V HN 0.663 nan 8.190 nan 0.000 0.451 57 R N -0.183 120.289 120.500 -0.046 0.000 2.075 57 R HA -0.066 4.271 4.340 -0.005 0.000 0.232 57 R C 2.227 178.507 176.300 -0.032 0.000 1.126 57 R CA 1.739 57.815 56.100 -0.041 0.000 0.963 57 R CB -0.397 29.869 30.300 -0.058 0.000 0.858 57 R HN 0.438 nan 8.270 nan 0.000 0.435 58 M N -0.386 119.192 119.600 -0.036 0.000 2.117 58 M HA -0.159 4.318 4.480 -0.005 0.000 0.262 58 M C 2.139 178.412 176.300 -0.045 0.000 1.065 58 M CA 1.744 57.022 55.300 -0.036 0.000 1.114 58 M CB -0.316 32.263 32.600 -0.036 0.000 1.361 58 M HN 0.168 nan 8.290 nan 0.000 0.408 59 I N 0.025 120.568 120.570 -0.044 0.000 2.142 59 I HA -0.274 3.893 4.170 -0.005 0.000 0.240 59 I C 2.251 178.353 176.117 -0.025 0.000 1.078 59 I CA 1.467 62.735 61.300 -0.053 0.000 1.343 59 I CB -0.438 37.552 38.000 -0.017 0.000 1.046 59 I HN 0.326 nan 8.210 nan 0.000 0.405 60 E N 0.105 120.304 120.200 -0.002 0.000 2.153 60 E HA -0.305 4.042 4.350 -0.005 0.000 0.194 60 E C 2.076 178.677 176.600 0.001 0.000 0.988 60 E CA 1.131 57.538 56.400 0.011 0.000 0.811 60 E CB -0.077 29.629 29.700 0.010 0.000 0.746 60 E HN 0.369 nan 8.360 nan 0.000 0.466 61 Q N 0.743 120.536 119.800 -0.012 0.000 2.083 61 Q HA -0.062 4.275 4.340 -0.005 0.000 0.198 61 Q C 1.958 177.948 176.000 -0.017 0.000 0.969 61 Q CA 1.699 57.496 55.803 -0.012 0.000 0.838 61 Q CB -0.297 28.433 28.738 -0.014 0.000 0.900 61 Q HN 0.225 nan 8.270 nan 0.000 0.436 62 A N 0.371 123.171 122.820 -0.033 0.000 1.933 62 A HA -0.224 4.093 4.320 -0.005 0.000 0.218 62 A C 1.904 179.465 177.584 -0.038 0.000 1.175 62 A CA 1.684 53.692 52.037 -0.048 0.000 0.628 62 A CB -0.566 18.381 19.000 -0.088 0.000 0.814 62 A HN 0.555 nan 8.150 nan 0.000 0.444 63 E N -0.200 119.988 120.200 -0.021 0.000 2.031 63 E HA -0.130 4.218 4.350 -0.005 0.000 0.193 63 E C 2.364 178.976 176.600 0.019 0.000 0.994 63 E CA 1.017 57.429 56.400 0.020 0.000 0.800 63 E CB -0.345 29.393 29.700 0.063 0.000 0.752 63 E HN 0.604 nan 8.360 nan 0.000 0.447 64 A N 1.693 124.521 122.820 0.013 0.000 1.940 64 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 64 A C 1.411 179.000 177.584 0.008 0.000 1.176 64 A CA 1.744 53.789 52.037 0.012 0.000 0.631 64 A CB -0.299 18.707 19.000 0.009 0.000 0.814 64 A HN 0.088 nan 8.150 nan 0.000 0.446 65 D N -1.086 119.315 120.400 0.002 0.000 2.319 65 D HA 0.291 4.928 4.640 -0.005 0.000 0.230 65 D C 1.361 177.662 176.300 0.002 0.000 1.094 65 D CA 0.921 54.921 54.000 0.001 0.000 0.856 65 D CB -0.288 40.509 40.800 -0.005 0.000 0.915 65 D HN 0.559 nan 8.370 nan 0.000 0.517 66 G N 0.816 109.620 108.800 0.007 0.000 2.187 66 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.261 66 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.261 66 G C 1.029 175.933 174.900 0.006 0.000 1.000 66 G CA 0.333 45.440 45.100 0.012 0.000 0.718 66 G HN 0.338 nan 8.290 nan 0.000 0.519 67 L N -0.808 120.411 121.223 -0.008 0.000 2.270 67 L HA 0.423 4.760 4.340 -0.005 0.000 0.210 67 L C 1.547 178.396 176.870 -0.036 0.000 1.104 67 L CA 1.091 55.920 54.840 -0.018 0.000 0.804 67 L CB 0.020 42.061 42.059 -0.029 0.000 0.937 67 L HN 0.381 nan 8.230 nan 0.000 0.450 68 L N -0.138 121.053 121.223 -0.052 0.000 2.325 68 L HA 0.631 4.969 4.340 -0.005 0.000 0.281 68 L C 0.240 177.140 176.870 0.051 0.000 1.004 68 L CA -0.332 54.451 54.840 -0.095 0.000 0.823 68 L CB 1.271 43.145 42.059 -0.309 0.000 1.236 68 L HN -0.031 nan 8.230 nan 0.000 0.415 69 R N 3.556 124.126 120.500 0.117 0.000 2.854 69 R HA 0.794 5.131 4.340 -0.005 0.000 0.271 69 R C -2.817 173.640 176.300 0.261 0.000 0.996 69 R CA -1.909 54.285 56.100 0.157 0.000 0.961 69 R CB -0.156 30.200 30.300 0.094 0.000 1.182 69 R HN 0.362 nan 8.270 nan 0.000 0.479 70 P HA 0.085 nan 4.420 nan 0.000 0.259 70 P C 0.869 178.227 177.300 0.097 0.000 1.163 70 P CA 2.049 65.197 63.100 0.080 0.000 0.760 70 P CB 0.595 32.303 31.700 0.014 0.000 0.762 71 G N 1.733 110.563 108.800 0.050 0.000 2.162 71 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.260 71 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.260 71 G C 0.524 175.529 174.900 0.175 0.000 0.976 71 G CA 0.059 45.205 45.100 0.077 0.000 0.655 71 G HN 0.876 nan 8.290 nan 0.000 0.533 72 A N -0.320 122.686 122.820 0.310 0.000 2.448 72 A HA 0.584 4.902 4.320 -0.005 0.000 0.239 72 A C 0.801 178.454 177.584 0.115 0.000 1.080 72 A CA 1.384 53.535 52.037 0.189 0.000 0.779 72 A CB 0.278 19.337 19.000 0.098 0.000 1.026 72 A HN 0.806 nan 8.150 nan 0.000 0.499 73 T N 1.866 116.416 114.554 -0.007 0.000 2.767 73 T HA 0.491 4.838 4.350 -0.005 0.000 0.288 73 T C -0.018 174.550 174.700 -0.220 0.000 0.963 73 T CA 0.196 62.172 62.100 -0.207 0.000 1.019 73 T CB 0.123 68.654 68.868 -0.562 0.000 0.923 73 T HN 0.391 nan 8.240 nan 0.000 0.468 74 I N 3.795 124.234 120.570 -0.219 0.000 2.385 74 I HA 0.467 4.634 4.170 -0.005 0.000 0.294 74 I C -0.468 175.521 176.117 -0.213 0.000 0.988 74 I CA -0.885 60.306 61.300 -0.182 0.000 1.265 74 I CB 1.425 39.332 38.000 -0.156 0.000 1.388 74 I HN 0.346 nan 8.210 nan 0.000 0.480 75 L N 6.522 127.669 121.223 -0.126 0.000 2.362 75 L HA 0.585 4.922 4.340 -0.005 0.000 0.275 75 L C -0.937 175.907 176.870 -0.043 0.000 0.998 75 L CA 0.057 54.840 54.840 -0.095 0.000 0.820 75 L CB 1.432 43.521 42.059 0.050 0.000 1.270 75 L HN 0.462 nan 8.230 nan 0.000 0.415 76 E N 5.847 126.014 120.200 -0.055 0.000 2.281 76 E HA 0.352 4.700 4.350 -0.005 0.000 0.266 76 E C -2.590 173.986 176.600 -0.040 0.000 0.893 76 E CA -1.530 54.846 56.400 -0.041 0.000 0.798 76 E CB 2.552 32.218 29.700 -0.056 0.000 1.245 76 E HN 0.380 nan 8.360 nan 0.000 0.410 77 P HA 0.060 nan 4.420 nan 0.000 0.226 77 P C -0.064 177.210 177.300 -0.045 0.000 1.758 77 P CA 0.034 63.115 63.100 -0.030 0.000 0.896 77 P CB -0.013 31.679 31.700 -0.014 0.000 1.784 78 T N -1.022 113.501 114.554 -0.051 0.000 2.907 78 T HA 0.446 4.794 4.350 -0.005 0.000 0.292 78 T C 0.650 175.313 174.700 -0.063 0.000 1.043 78 T CA -0.398 61.670 62.100 -0.053 0.000 1.003 78 T CB 1.306 70.155 68.868 -0.032 0.000 1.084 78 T HN -0.030 nan 8.240 nan 0.000 0.483 79 S N 1.667 117.331 115.700 -0.061 0.000 2.819 79 S HA 0.469 4.936 4.470 -0.005 0.000 0.249 79 S C 0.823 175.401 174.600 -0.036 0.000 1.030 79 S CA 0.049 58.219 58.200 -0.050 0.000 1.052 79 S CB 0.264 63.441 63.200 -0.038 0.000 1.017 79 S HN 0.946 nan 8.310 nan 0.000 0.576 80 G N 1.833 110.610 108.800 -0.039 0.000 3.039 80 G HA2 0.370 4.327 3.960 -0.005 0.000 0.159 80 G HA3 0.370 4.327 3.960 -0.005 0.000 0.159 80 G C 0.413 175.301 174.900 -0.020 0.000 1.284 80 G CA -0.494 44.593 45.100 -0.022 0.000 0.996 80 G HN 0.187 nan 8.290 nan 0.000 0.592 81 N N -0.062 118.642 118.700 0.007 0.000 2.104 81 N HA -0.102 4.636 4.740 -0.005 0.000 0.190 81 N C 2.302 177.799 175.510 -0.021 0.000 1.024 81 N CA 1.773 54.827 53.050 0.007 0.000 0.853 81 N CB -0.524 38.000 38.487 0.061 0.000 1.008 81 N HN 0.382 nan 8.380 nan 0.000 0.424 82 T N -0.058 114.492 114.554 -0.006 0.000 2.821 82 T HA -0.057 4.290 4.350 -0.005 0.000 0.267 82 T C 1.916 176.585 174.700 -0.051 0.000 1.046 82 T CA 1.320 63.409 62.100 -0.018 0.000 1.139 82 T CB -0.690 68.183 68.868 0.008 0.000 0.871 82 T HN 0.386 nan 8.240 nan 0.000 0.454 83 G N 1.514 110.282 108.800 -0.053 0.000 2.476 83 G HA2 -0.188 3.770 3.960 -0.005 0.000 0.218 83 G HA3 -0.188 3.770 3.960 -0.005 0.000 0.218 83 G C 1.512 176.345 174.900 -0.112 0.000 1.164 83 G CA 0.705 45.762 45.100 -0.072 0.000 0.768 83 G HN 0.497 nan 8.290 nan 0.000 0.560 84 I N 0.815 121.300 120.570 -0.141 0.000 2.202 84 I HA -0.158 4.009 4.170 -0.005 0.000 0.242 84 I C 3.042 178.940 176.117 -0.365 0.000 1.091 84 I CA 1.181 62.311 61.300 -0.283 0.000 1.368 84 I CB -0.258 37.587 38.000 -0.259 0.000 1.058 84 I HN 0.099 nan 8.210 nan 0.000 0.410 85 S N 0.919 116.485 115.700 -0.224 0.000 2.368 85 S HA -0.123 4.344 4.470 -0.005 0.000 0.225 85 S C 2.017 176.533 174.600 -0.139 0.000 1.030 85 S CA 1.278 59.370 58.200 -0.180 0.000 0.999 85 S CB -0.381 62.761 63.200 -0.096 0.000 0.844 85 S HN 0.325 nan 8.310 nan 0.000 0.459 86 L N 1.001 122.160 121.223 -0.108 0.000 2.093 86 L HA -0.114 4.223 4.340 -0.005 0.000 0.208 86 L C 2.754 179.585 176.870 -0.066 0.000 1.085 86 L CA 1.043 55.840 54.840 -0.072 0.000 0.755 86 L CB -0.652 41.369 42.059 -0.064 0.000 0.904 86 L HN 0.326 nan 8.230 nan 0.000 0.435 87 A N -0.149 122.610 122.820 -0.102 0.000 1.877 87 A HA -0.268 4.049 4.320 -0.005 0.000 0.216 87 A C 2.339 179.906 177.584 -0.028 0.000 1.186 87 A CA 1.933 53.933 52.037 -0.061 0.000 0.620 87 A CB -0.564 18.400 19.000 -0.060 0.000 0.822 87 A HN 0.388 nan 8.150 nan 0.000 0.443 88 M N 0.220 119.746 119.600 -0.123 0.000 2.086 88 M HA -0.129 4.348 4.480 -0.005 0.000 0.261 88 M C 2.205 178.513 176.300 0.013 0.000 1.067 88 M CA 2.314 57.607 55.300 -0.012 0.000 1.116 88 M CB -0.997 31.533 32.600 -0.116 0.000 1.348 88 M HN 0.385 nan 8.290 nan 0.000 0.407 89 A N 0.166 122.977 122.820 -0.015 0.000 1.898 89 A HA 0.069 4.387 4.320 -0.005 0.000 0.216 89 A C 2.401 180.025 177.584 0.068 0.000 1.181 89 A CA 2.045 54.093 52.037 0.017 0.000 0.620 89 A CB -1.172 17.832 19.000 0.006 0.000 0.819 89 A HN 0.667 nan 8.150 nan 0.000 0.442 90 A N -0.285 122.585 122.820 0.082 0.000 1.902 90 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 90 A C 2.185 179.815 177.584 0.076 0.000 1.181 90 A CA 2.113 54.251 52.037 0.169 0.000 0.623 90 A CB -0.442 18.632 19.000 0.123 0.000 0.818 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 R N -0.161 120.364 120.500 0.043 0.000 2.073 91 R HA -0.001 4.336 4.340 -0.005 0.000 0.234 91 R C 1.880 178.171 176.300 -0.016 0.000 1.134 91 R CA 1.633 57.744 56.100 0.017 0.000 0.952 91 R CB -0.757 29.573 30.300 0.052 0.000 0.850 91 R HN 0.522 nan 8.270 nan 0.000 0.433 92 L N -0.209 121.011 121.223 -0.005 0.000 2.291 92 L HA -0.046 4.291 4.340 -0.005 0.000 0.214 92 L C 1.704 178.536 176.870 -0.064 0.000 1.120 92 L CA 1.210 56.037 54.840 -0.022 0.000 0.799 92 L CB -0.080 41.977 42.059 -0.002 0.000 0.925 92 L HN 0.141 nan 8.230 nan 0.000 0.446 93 K N -0.690 119.653 120.400 -0.096 0.000 2.367 93 K HA 0.203 4.520 4.320 -0.005 0.000 0.194 93 K C 1.047 177.355 176.600 -0.488 0.000 1.027 93 K CA 0.567 56.721 56.287 -0.222 0.000 1.075 93 K CB 0.746 33.176 32.500 -0.115 0.000 0.845 93 K HN 0.281 nan 8.250 nan 0.000 0.529 94 G N 1.008 109.587 108.800 -0.368 0.000 2.131 94 G HA2 -0.257 3.701 3.960 -0.005 0.000 0.223 94 G HA3 -0.257 3.701 3.960 -0.005 0.000 0.223 94 G C -0.326 174.349 174.900 -0.375 0.000 0.990 94 G CA -0.307 44.578 45.100 -0.359 0.000 0.671 94 G HN 0.238 nan 8.290 nan 0.000 0.521 95 Y N -0.062 120.222 120.300 -0.028 0.000 2.403 95 Y HA 0.707 5.254 4.550 -0.005 0.000 0.323 95 Y C 1.282 177.145 175.900 -0.061 0.000 1.226 95 Y CA -0.965 57.109 58.100 -0.043 0.000 1.235 95 Y CB 0.838 39.270 38.460 -0.047 0.000 1.248 95 Y HN 0.063 nan 8.280 nan 0.000 0.489 96 R N 1.454 122.005 120.500 0.086 0.000 2.457 96 R HA 0.539 4.876 4.340 -0.005 0.000 0.284 96 R C -1.535 174.718 176.300 -0.078 0.000 1.024 96 R CA -0.887 55.196 56.100 -0.030 0.000 1.025 96 R CB 1.122 31.366 30.300 -0.094 0.000 1.063 96 R HN 0.466 nan 8.270 nan 0.000 0.493 97 L N 3.679 124.841 121.223 -0.101 0.000 2.381 97 L HA 0.531 4.868 4.340 -0.005 0.000 0.274 97 L C -1.334 175.427 176.870 -0.182 0.000 0.988 97 L CA -0.279 54.481 54.840 -0.133 0.000 0.824 97 L CB 1.545 43.560 42.059 -0.074 0.000 1.263 97 L HN 0.550 nan 8.230 nan 0.000 0.410 98 I N 4.966 125.385 120.570 -0.251 0.000 2.406 98 I HA 0.387 4.554 4.170 -0.005 0.000 0.290 98 I C -0.689 175.319 176.117 -0.181 0.000 0.999 98 I CA -0.568 60.579 61.300 -0.256 0.000 1.124 98 I CB 1.684 39.425 38.000 -0.430 0.000 1.289 98 I HN 0.685 nan 8.210 nan 0.000 0.441 99 C N 7.654 126.860 119.300 -0.158 0.000 2.351 99 C HA 0.771 5.228 4.460 -0.005 0.000 0.326 99 C C -0.254 174.639 174.990 -0.161 0.000 1.272 99 C CA -0.285 58.650 59.018 -0.138 0.000 1.650 99 C CB 0.653 28.316 27.740 -0.128 0.000 2.257 99 C HN 0.572 nan 8.230 nan 0.000 0.505 100 V N 8.366 128.209 119.914 -0.119 0.000 2.417 100 V HA 0.664 4.781 4.120 -0.005 0.000 0.291 100 V C 0.141 176.171 176.094 -0.106 0.000 1.024 100 V CA -0.160 62.071 62.300 -0.114 0.000 0.861 100 V CB 1.203 33.000 31.823 -0.043 0.000 0.985 100 V HN 1.025 nan 8.190 nan 0.000 0.436 101 M N 3.337 122.861 119.600 -0.126 0.000 2.520 101 M HA 0.740 5.217 4.480 -0.005 0.000 0.280 101 M C -2.936 173.396 176.300 0.053 0.000 1.232 101 M CA -1.651 53.614 55.300 -0.057 0.000 0.892 101 M CB 1.700 34.253 32.600 -0.077 0.000 1.728 101 M HN 0.411 nan 8.290 nan 0.000 0.475 102 P HA 0.221 nan 4.420 nan 0.000 0.266 102 P C 0.504 177.963 177.300 0.265 0.000 1.186 102 P CA 1.416 64.593 63.100 0.128 0.000 0.767 102 P CB 0.250 31.986 31.700 0.061 0.000 0.820 103 E N 1.869 122.201 120.200 0.220 0.000 2.347 103 E HA -0.159 4.188 4.350 -0.005 0.000 0.196 103 E C 1.208 177.800 176.600 -0.014 0.000 1.008 103 E CA 1.480 57.937 56.400 0.094 0.000 0.852 103 E CB -0.574 29.078 29.700 -0.080 0.000 0.783 103 E HN 0.730 nan 8.360 nan 0.000 0.505 104 N N 0.294 119.018 118.700 0.039 0.000 2.276 104 N HA 0.016 4.754 4.740 -0.005 0.000 0.212 104 N C -0.191 175.347 175.510 0.048 0.000 1.127 104 N CA 0.171 53.231 53.050 0.018 0.000 0.834 104 N CB -0.309 38.183 38.487 0.009 0.000 1.014 104 N HN 0.082 nan 8.380 nan 0.000 0.491 105 T N 1.582 116.194 114.554 0.096 0.000 2.928 105 T HA 0.056 4.404 4.350 -0.005 0.000 0.305 105 T C 0.603 175.356 174.700 0.088 0.000 1.035 105 T CA -0.112 62.047 62.100 0.099 0.000 1.145 105 T CB 0.411 69.365 68.868 0.143 0.000 0.963 105 T HN 0.487 nan 8.240 nan 0.000 0.545 106 S N 2.533 118.273 115.700 0.067 0.000 2.558 106 S HA -0.009 4.458 4.470 -0.005 0.000 0.287 106 S C 1.602 176.244 174.600 0.070 0.000 1.321 106 S CA -0.477 57.759 58.200 0.059 0.000 1.048 106 S CB 0.695 63.929 63.200 0.057 0.000 0.844 106 S HN 0.615 nan 8.310 nan 0.000 0.512 107 V N 2.412 122.360 119.914 0.057 0.000 2.407 107 V HA -0.153 3.965 4.120 -0.005 0.000 0.248 107 V C 2.178 178.309 176.094 0.062 0.000 1.055 107 V CA 2.534 64.871 62.300 0.062 0.000 1.049 107 V CB -1.079 30.769 31.823 0.041 0.000 0.662 107 V HN 0.970 nan 8.190 nan 0.000 0.455 108 E N 0.133 120.364 120.200 0.053 0.000 2.077 108 E HA -0.175 4.173 4.350 -0.005 0.000 0.193 108 E C 2.388 179.014 176.600 0.044 0.000 0.989 108 E CA 1.532 57.960 56.400 0.046 0.000 0.800 108 E CB -0.321 29.405 29.700 0.044 0.000 0.746 108 E HN 0.568 nan 8.360 nan 0.000 0.452 109 R N 0.092 120.619 120.500 0.044 0.000 2.073 109 R HA -0.044 4.294 4.340 -0.005 0.000 0.234 109 R C 2.465 178.793 176.300 0.046 0.000 1.134 109 R CA 1.446 57.568 56.100 0.036 0.000 0.952 109 R CB -0.170 30.149 30.300 0.033 0.000 0.850 109 R HN 0.045 nan 8.270 nan 0.000 0.433 110 R N 0.864 121.407 120.500 0.071 0.000 2.083 110 R HA -0.188 4.149 4.340 -0.005 0.000 0.237 110 R C 2.064 178.404 176.300 0.067 0.000 1.137 110 R CA 1.833 57.983 56.100 0.084 0.000 0.951 110 R CB -0.031 30.374 30.300 0.176 0.000 0.851 110 R HN 0.317 nan 8.270 nan 0.000 0.434 111 Q N -0.058 119.782 119.800 0.065 0.000 2.224 111 Q HA -0.146 4.191 4.340 -0.005 0.000 0.203 111 Q C 2.040 178.070 176.000 0.049 0.000 0.970 111 Q CA 0.908 56.742 55.803 0.051 0.000 0.865 111 Q CB 0.019 28.782 28.738 0.042 0.000 0.922 111 Q HN 0.239 nan 8.270 nan 0.000 0.445 112 L N 0.419 121.680 121.223 0.063 0.000 2.056 112 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 112 L C 1.916 178.887 176.870 0.168 0.000 1.078 112 L CA 1.461 56.364 54.840 0.104 0.000 0.749 112 L CB -0.393 41.728 42.059 0.103 0.000 0.901 112 L HN 0.196 nan 8.230 nan 0.000 0.433 113 L N -0.742 120.543 121.223 0.103 0.000 2.042 113 L HA -0.266 4.071 4.340 -0.005 0.000 0.210 113 L C 2.485 179.409 176.870 0.090 0.000 1.076 113 L CA 1.644 56.535 54.840 0.086 0.000 0.749 113 L CB -0.514 41.551 42.059 0.010 0.000 0.893 113 L HN 0.353 nan 8.230 nan 0.000 0.432 114 E N -0.304 119.928 120.200 0.054 0.000 2.106 114 E HA -0.253 4.094 4.350 -0.005 0.000 0.192 114 E C 2.103 178.720 176.600 0.029 0.000 0.984 114 E CA 0.980 57.399 56.400 0.033 0.000 0.806 114 E CB -0.157 29.559 29.700 0.026 0.000 0.750 114 E HN 0.294 nan 8.360 nan 0.000 0.458 115 L N -0.035 121.199 121.223 0.018 0.000 2.131 115 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 115 L C 1.670 178.476 176.870 -0.106 0.000 1.092 115 L CA 1.647 56.448 54.840 -0.065 0.000 0.759 115 L CB -0.228 41.756 42.059 -0.125 0.000 0.903 115 L HN 0.087 nan 8.230 nan 0.000 0.435 116 Y N -0.328 119.957 120.300 -0.025 0.000 2.546 116 Y HA 0.289 4.836 4.550 -0.005 0.000 0.287 116 Y C 1.886 177.769 175.900 -0.028 0.000 1.158 116 Y CA 0.695 58.779 58.100 -0.026 0.000 1.307 116 Y CB 0.269 38.714 38.460 -0.025 0.000 1.036 116 Y HN 0.318 nan 8.280 nan 0.000 0.532 117 G N -0.942 107.919 108.800 0.100 0.000 2.205 117 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.180 117 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.180 117 G C 0.217 175.125 174.900 0.013 0.000 1.004 117 G CA -0.366 44.758 45.100 0.040 0.000 0.670 117 G HN 0.492 nan 8.290 nan 0.000 0.496 118 A N 0.499 123.328 122.820 0.015 0.000 2.425 118 A HA 0.632 4.949 4.320 -0.005 0.000 0.249 118 A C 0.484 178.036 177.584 -0.052 0.000 1.084 118 A CA 0.317 52.334 52.037 -0.033 0.000 0.781 118 A CB 0.401 19.377 19.000 -0.040 0.000 1.019 118 A HN 0.289 nan 8.150 nan 0.000 0.490 119 Q N 0.995 120.743 119.800 -0.087 0.000 2.230 119 Q HA 0.427 4.764 4.340 -0.005 0.000 0.253 119 Q C -0.660 175.259 176.000 -0.135 0.000 0.919 119 Q CA -0.451 55.298 55.803 -0.090 0.000 0.908 119 Q CB 1.770 30.453 28.738 -0.091 0.000 1.245 119 Q HN 0.589 nan 8.270 nan 0.000 0.437 120 I N 3.088 123.563 120.570 -0.159 0.000 2.412 120 I HA 0.420 4.588 4.170 -0.005 0.000 0.296 120 I C 0.072 176.003 176.117 -0.310 0.000 0.987 120 I CA -0.753 60.360 61.300 -0.311 0.000 1.180 120 I CB 1.198 38.898 38.000 -0.500 0.000 1.340 120 I HN 0.412 nan 8.210 nan 0.000 0.455 121 I N 5.751 126.127 120.570 -0.324 0.000 2.418 121 I HA 0.339 4.506 4.170 -0.005 0.000 0.287 121 I C -0.459 175.495 176.117 -0.271 0.000 1.008 121 I CA -0.474 60.714 61.300 -0.186 0.000 1.104 121 I CB 1.444 39.425 38.000 -0.030 0.000 1.264 121 I HN 0.247 nan 8.210 nan 0.000 0.438 122 F N 3.897 123.858 119.950 0.019 0.000 2.399 122 F HA 0.335 4.859 4.527 -0.005 0.000 0.342 122 F C 1.183 176.991 175.800 0.013 0.000 1.106 122 F CA -0.027 57.981 58.000 0.012 0.000 1.196 122 F CB 1.327 40.333 39.000 0.010 0.000 1.163 122 F HN 0.495 nan 8.300 nan 0.000 0.547 123 S N 1.418 117.231 115.700 0.189 0.000 2.689 123 S HA 0.849 5.316 4.470 -0.005 0.000 0.306 123 S C -0.493 174.168 174.600 0.102 0.000 1.104 123 S CA -1.064 57.203 58.200 0.110 0.000 0.973 123 S CB 1.445 64.680 63.200 0.058 0.000 1.121 123 S HN 0.872 nan 8.310 nan 0.000 0.523 124 A N 0.957 123.814 122.820 0.063 0.000 2.548 124 A HA 0.563 4.881 4.320 -0.005 0.000 0.247 124 A C 0.959 178.565 177.584 0.035 0.000 1.067 124 A CA 0.023 52.085 52.037 0.042 0.000 0.757 124 A CB -1.115 17.902 19.000 0.028 0.000 0.996 124 A HN 1.524 nan 8.150 nan 0.000 0.504 131 T N -0.939 113.601 114.554 -0.023 0.000 3.704 131 T HA 0.166 4.513 4.350 -0.005 0.000 0.314 131 T C 1.347 176.046 174.700 -0.001 0.000 0.871 131 T CA 0.690 62.786 62.100 -0.007 0.000 1.055 131 T CB -0.710 68.155 68.868 -0.004 0.000 1.091 131 T HN 0.397 nan 8.240 nan 0.000 0.619 132 A N 1.612 124.426 122.820 -0.011 0.000 1.902 132 A HA 0.330 4.647 4.320 -0.005 0.000 0.217 132 A C 2.511 180.090 177.584 -0.008 0.000 1.181 132 A CA 2.299 54.330 52.037 -0.010 0.000 0.623 132 A CB -1.275 17.708 19.000 -0.028 0.000 0.818 132 A HN 0.764 nan 8.150 nan 0.000 0.443 133 V N -0.709 119.195 119.914 -0.016 0.000 2.343 133 V HA -0.001 4.116 4.120 -0.005 0.000 0.247 133 V C 2.800 178.900 176.094 0.011 0.000 1.051 133 V CA 3.015 65.314 62.300 -0.002 0.000 1.036 133 V CB -1.371 30.447 31.823 -0.008 0.000 0.654 133 V HN 0.596 nan 8.190 nan 0.000 0.451 134 A N -0.552 122.273 122.820 0.008 0.000 1.902 134 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 134 A C 2.392 179.988 177.584 0.020 0.000 1.181 134 A CA 2.544 54.590 52.037 0.014 0.000 0.623 134 A CB -1.012 17.994 19.000 0.011 0.000 0.818 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 T N 0.157 114.725 114.554 0.022 0.000 2.777 135 T HA 0.046 4.393 4.350 -0.005 0.000 0.266 135 T C 2.259 176.986 174.700 0.044 0.000 1.040 135 T CA 1.397 63.516 62.100 0.032 0.000 1.141 135 T CB -0.448 68.441 68.868 0.035 0.000 0.868 135 T HN 0.592 nan 8.240 nan 0.000 0.444 136 A N 1.668 124.514 122.820 0.043 0.000 1.908 136 A HA -0.184 4.133 4.320 -0.005 0.000 0.218 136 A C 2.258 179.883 177.584 0.069 0.000 1.181 136 A CA 1.972 54.048 52.037 0.064 0.000 0.627 136 A CB -0.511 18.515 19.000 0.044 0.000 0.818 136 A HN 0.362 nan 8.150 nan 0.000 0.445 137 K N 0.216 120.643 120.400 0.045 0.000 2.057 137 K HA -0.153 4.164 4.320 -0.005 0.000 0.207 137 K C 2.022 178.636 176.600 0.022 0.000 1.049 137 K CA 1.697 58.005 56.287 0.035 0.000 0.931 137 K CB -0.178 32.339 32.500 0.028 0.000 0.714 137 K HN 0.757 nan 8.250 nan 0.000 0.440 138 E N 0.519 120.729 120.200 0.017 0.000 2.077 138 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 138 E C 2.038 178.627 176.600 -0.019 0.000 0.989 138 E CA 1.125 57.525 56.400 -0.001 0.000 0.800 138 E CB -0.422 29.280 29.700 0.002 0.000 0.746 138 E HN 0.259 nan 8.360 nan 0.000 0.452 139 L N 1.077 122.308 121.223 0.013 0.000 2.131 139 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 139 L C 2.680 179.505 176.870 -0.076 0.000 1.092 139 L CA 1.108 55.946 54.840 -0.004 0.000 0.759 139 L CB -0.452 41.715 42.059 0.181 0.000 0.903 139 L HN 0.163 nan 8.230 nan 0.000 0.435 140 A N -0.095 122.736 122.820 0.018 0.000 1.877 140 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 140 A C 2.522 180.055 177.584 -0.086 0.000 1.186 140 A CA 1.663 53.705 52.037 0.008 0.000 0.620 140 A CB -0.836 18.196 19.000 0.053 0.000 0.822 140 A HN 0.379 nan 8.150 nan 0.000 0.443 141 A N -0.751 122.028 122.820 -0.068 0.000 1.837 141 A HA -0.050 4.267 4.320 -0.005 0.000 0.216 141 A C 2.481 179.982 177.584 -0.139 0.000 1.210 141 A CA 3.380 55.368 52.037 -0.081 0.000 0.632 141 A CB -1.747 17.222 19.000 -0.053 0.000 0.843 141 A HN 0.957 nan 8.150 nan 0.000 0.448 142 T N -1.031 113.429 114.554 -0.158 0.000 2.996 142 T HA 0.035 4.383 4.350 -0.005 0.000 0.271 142 T C 0.610 175.113 174.700 -0.328 0.000 1.126 142 T CA 1.514 63.497 62.100 -0.196 0.000 1.103 142 T CB -0.699 68.074 68.868 -0.159 0.000 0.870 142 T HN 0.602 nan 8.240 nan 0.000 0.528 143 N N -0.072 118.336 118.700 -0.487 0.000 2.269 143 N HA 0.522 5.259 4.740 -0.005 0.000 0.304 143 N C -2.682 172.435 175.510 -0.654 0.000 1.072 143 N CA -0.988 51.560 53.050 -0.837 0.000 0.802 143 N CB 2.062 39.391 38.487 -1.930 0.000 1.348 143 N HN -0.012 nan 8.380 nan 0.000 0.484 144 P HA 0.359 nan 4.420 nan 0.000 0.273 144 P C 0.210 177.484 177.300 -0.043 0.000 1.428 144 P CA 0.350 63.334 63.100 -0.193 0.000 0.995 144 P CB -0.632 31.012 31.700 -0.094 0.000 1.286 145 S N 1.523 117.217 115.700 -0.011 0.000 3.614 145 S HA -0.125 4.342 4.470 -0.005 0.000 0.360 145 S C 0.440 175.178 174.600 0.230 0.000 1.023 145 S CA 0.576 58.825 58.200 0.082 0.000 1.114 145 S CB -2.418 60.821 63.200 0.065 0.000 0.907 145 S HN 0.541 nan 8.310 nan 0.000 0.470 146 W N -0.043 121.250 121.300 -0.012 0.000 2.181 146 W HA 0.470 5.128 4.660 -0.005 0.000 0.335 146 W C 0.325 176.825 176.519 -0.031 0.000 1.310 146 W CA -0.806 56.528 57.345 -0.019 0.000 1.226 146 W CB 0.447 29.898 29.460 -0.015 0.000 1.155 146 W HN 0.329 nan 8.180 nan 0.000 0.565 147 V N 5.969 125.962 119.914 0.131 0.000 2.350 147 V HA 0.276 4.394 4.120 -0.005 0.000 0.276 147 V C 0.408 176.514 176.094 0.020 0.000 1.028 147 V CA -0.922 61.402 62.300 0.040 0.000 0.860 147 V CB 0.735 32.532 31.823 -0.044 0.000 0.990 147 V HN 0.399 nan 8.190 nan 0.000 0.453 148 M N 4.525 124.147 119.600 0.037 0.000 2.277 148 M HA 0.437 4.914 4.480 -0.005 0.000 0.350 148 M C 0.405 176.705 176.300 -0.000 0.000 1.180 148 M CA -0.232 55.081 55.300 0.021 0.000 1.103 148 M CB 1.776 34.401 32.600 0.041 0.000 1.577 148 M HN 0.575 nan 8.290 nan 0.000 0.459 149 L N 2.444 123.662 121.223 -0.010 0.000 2.642 149 L HA 0.178 4.516 4.340 -0.005 0.000 0.233 149 L C 0.414 177.284 176.870 0.000 0.000 1.077 149 L CA -0.012 54.818 54.840 -0.016 0.000 0.879 149 L CB -0.186 41.851 42.059 -0.035 0.000 1.151 149 L HN 0.872 nan 8.230 nan 0.000 0.495 150 Y N 1.967 122.275 120.300 0.012 0.000 2.844 150 Y HA -0.293 4.254 4.550 -0.005 0.000 0.130 150 Y C 1.415 177.328 175.900 0.021 0.000 1.797 150 Y CA 0.619 58.736 58.100 0.028 0.000 1.082 150 Y CB -2.449 36.033 38.460 0.036 0.000 1.701 150 Y HN 0.585 nan 8.280 nan 0.000 0.318 151 Q N 0.841 120.654 119.800 0.023 0.000 2.234 151 Q HA -0.069 4.268 4.340 -0.005 0.000 0.206 151 Q C 2.030 178.000 176.000 -0.050 0.000 0.980 151 Q CA 2.765 58.568 55.803 -0.001 0.000 0.869 151 Q CB -0.545 28.200 28.738 0.012 0.000 0.912 151 Q HN 1.992 nan 8.270 nan 0.000 0.436 152 Y N 1.332 121.595 120.300 -0.060 0.000 2.133 152 Y HA 0.071 4.619 4.550 -0.005 0.000 0.287 152 Y C 2.558 178.422 175.900 -0.060 0.000 1.134 152 Y CA 1.158 59.156 58.100 -0.170 0.000 1.133 152 Y CB -1.062 37.320 38.460 -0.130 0.000 0.987 152 Y HN 0.434 nan 8.280 nan 0.000 0.502 153 G N -0.155 108.652 108.800 0.011 0.000 2.920 153 G HA2 0.023 3.981 3.960 -0.005 0.000 0.208 153 G HA3 0.023 3.981 3.960 -0.005 0.000 0.208 153 G C 0.477 175.387 174.900 0.015 0.000 1.159 153 G CA 0.215 45.334 45.100 0.032 0.000 0.784 153 G HN 0.463 nan 8.290 nan 0.000 0.535 154 N N 1.261 119.962 118.700 0.002 0.000 2.431 154 N HA 0.134 4.871 4.740 -0.005 0.000 0.265 154 N C -1.301 174.211 175.510 0.004 0.000 1.184 154 N CA -1.658 51.393 53.050 0.003 0.000 0.943 154 N CB 2.109 40.595 38.487 -0.002 0.000 1.080 154 N HN -0.061 nan 8.380 nan 0.000 0.477 155 P HA -0.063 nan 4.420 nan 0.000 0.220 155 P C 0.695 177.997 177.300 0.003 0.000 1.148 155 P CA 0.789 63.889 63.100 0.001 0.000 0.803 155 P CB 0.208 31.903 31.700 -0.008 0.000 0.782 156 A N -0.186 122.632 122.820 -0.002 0.000 2.014 156 A HA -0.182 4.135 4.320 -0.005 0.000 0.218 156 A C 2.270 179.848 177.584 -0.011 0.000 1.163 156 A CA 1.424 53.457 52.037 -0.008 0.000 0.652 156 A CB -1.655 17.335 19.000 -0.016 0.000 0.808 156 A HN 0.272 nan 8.150 nan 0.000 0.449 157 N N -0.711 117.992 118.700 0.004 0.000 2.039 157 N HA -0.160 4.577 4.740 -0.005 0.000 0.193 157 N C 1.671 177.234 175.510 0.089 0.000 1.044 157 N CA 1.930 54.995 53.050 0.025 0.000 0.847 157 N CB -0.171 38.336 38.487 0.032 0.000 1.030 157 N HN 0.322 nan 8.380 nan 0.000 0.422 158 T N 0.907 115.525 114.554 0.107 0.000 2.720 158 T HA -0.123 4.224 4.350 -0.005 0.000 0.268 158 T C 0.971 175.760 174.700 0.147 0.000 1.037 158 T CA 1.439 63.635 62.100 0.160 0.000 1.144 158 T CB -0.477 68.443 68.868 0.087 0.000 0.864 158 T HN 0.321 nan 8.240 nan 0.000 0.444 159 D N 1.390 121.834 120.400 0.074 0.000 2.221 159 D HA -0.092 4.545 4.640 -0.005 0.000 0.204 159 D C 2.443 178.777 176.300 0.056 0.000 0.982 159 D CA 1.407 55.459 54.000 0.088 0.000 0.857 159 D CB -0.480 40.344 40.800 0.041 0.000 0.934 159 D HN 0.543 nan 8.370 nan 0.000 0.475 160 S N -0.013 115.654 115.700 -0.056 0.000 2.402 160 S HA -0.177 4.290 4.470 -0.005 0.000 0.229 160 S C 1.765 176.212 174.600 -0.255 0.000 1.021 160 S CA 0.815 58.903 58.200 -0.188 0.000 0.974 160 S CB -0.447 62.577 63.200 -0.295 0.000 0.800 160 S HN 0.355 nan 8.310 nan 0.000 0.484 161 H N -0.893 118.191 119.070 0.024 0.000 2.448 161 H HA 0.093 4.646 4.556 -0.005 0.000 0.292 161 H C 1.889 177.193 175.328 -0.039 0.000 1.035 161 H CA 1.303 57.347 56.048 -0.007 0.000 1.349 161 H CB -0.573 29.211 29.762 0.036 0.000 1.425 161 H HN 0.584 nan 8.280 nan 0.000 0.539 162 Y N 0.927 121.255 120.300 0.046 0.000 2.224 162 Y HA -0.197 4.350 4.550 -0.005 0.000 0.289 162 Y C 2.245 178.065 175.900 -0.134 0.000 1.146 162 Y CA 1.194 59.307 58.100 0.022 0.000 1.182 162 Y CB -0.282 38.230 38.460 0.086 0.000 0.983 162 Y HN 0.089 nan 8.280 nan 0.000 0.524 163 C N -0.660 118.594 119.300 -0.075 0.000 2.735 163 C HA 0.363 4.820 4.460 -0.005 0.000 0.271 163 C C 2.323 177.151 174.990 -0.270 0.000 1.281 163 C CA 0.637 59.546 59.018 -0.182 0.000 1.719 163 C CB -0.730 27.000 27.740 -0.017 0.000 2.024 163 C HN 0.752 nan 8.230 nan 0.000 0.566 164 G N 0.282 108.935 108.800 -0.245 0.000 2.531 164 G HA2 0.088 4.045 3.960 -0.005 0.000 0.210 164 G HA3 0.088 4.045 3.960 -0.005 0.000 0.210 164 G C 1.455 176.220 174.900 -0.226 0.000 1.547 164 G CA 1.000 45.976 45.100 -0.208 0.000 0.740 164 G HN 0.270 nan 8.290 nan 0.000 0.611 165 T N 1.466 115.942 114.554 -0.130 0.000 2.684 165 T HA -0.058 4.290 4.350 -0.005 0.000 0.267 165 T C 2.402 176.966 174.700 -0.228 0.000 1.036 165 T CA 1.806 63.861 62.100 -0.074 0.000 1.148 165 T CB -0.763 68.193 68.868 0.147 0.000 0.863 165 T HN 0.362 nan 8.240 nan 0.000 0.436 166 G N 2.467 111.055 108.800 -0.353 0.000 2.480 166 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.216 166 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.216 166 G C -0.673 173.771 174.900 -0.759 0.000 1.200 166 G CA 0.687 45.495 45.100 -0.487 0.000 0.782 166 G HN 0.402 nan 8.290 nan 0.000 0.554 167 P HA -0.048 nan 4.420 nan 0.000 0.216 167 P C 1.611 178.687 177.300 -0.373 0.000 1.150 167 P CA 1.378 63.917 63.100 -0.935 0.000 0.837 167 P CB -0.012 31.190 31.700 -0.830 0.000 0.786 168 E N -0.683 119.341 120.200 -0.293 0.000 2.077 168 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 168 E C 2.032 178.559 176.600 -0.123 0.000 0.989 168 E CA 0.861 57.165 56.400 -0.161 0.000 0.800 168 E CB -0.628 29.003 29.700 -0.115 0.000 0.746 168 E HN 0.237 nan 8.360 nan 0.000 0.452 169 L N 0.485 121.629 121.223 -0.132 0.000 2.046 169 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 169 L C 2.567 179.388 176.870 -0.081 0.000 1.077 169 L CA 0.557 55.342 54.840 -0.092 0.000 0.747 169 L CB -0.303 41.697 42.059 -0.098 0.000 0.896 169 L HN 0.195 nan 8.230 nan 0.000 0.432 170 L N 0.053 121.247 121.223 -0.048 0.000 2.046 170 L HA -0.140 4.198 4.340 -0.005 0.000 0.208 170 L C 2.608 179.451 176.870 -0.045 0.000 1.077 170 L CA 1.901 56.738 54.840 -0.004 0.000 0.747 170 L CB -0.564 41.568 42.059 0.122 0.000 0.896 170 L HN 0.141 nan 8.230 nan 0.000 0.432 171 A N -0.972 121.809 122.820 -0.064 0.000 1.902 171 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 171 A C 1.981 179.519 177.584 -0.077 0.000 1.181 171 A CA 1.950 53.949 52.037 -0.064 0.000 0.623 171 A CB -0.673 18.286 19.000 -0.068 0.000 0.818 171 A HN 0.521 nan 8.150 nan 0.000 0.443 172 D N -1.765 118.576 120.400 -0.098 0.000 2.249 172 D HA 0.101 4.739 4.640 -0.005 0.000 0.205 172 D C 0.146 176.316 176.300 -0.218 0.000 0.962 172 D CA 0.715 54.637 54.000 -0.130 0.000 0.860 172 D CB 0.339 41.067 40.800 -0.120 0.000 0.955 172 D HN 0.281 nan 8.370 nan 0.000 0.505 173 L N 1.356 122.454 121.223 -0.209 0.000 2.625 173 L HA 0.267 4.604 4.340 -0.005 0.000 0.255 173 L C -2.093 174.686 176.870 -0.151 0.000 1.493 173 L CA -1.277 53.393 54.840 -0.283 0.000 0.796 173 L CB 1.428 43.261 42.059 -0.377 0.000 1.064 173 L HN -0.267 nan 8.230 nan 0.000 0.516 174 P HA -0.196 nan 4.420 nan 0.000 0.221 174 P C 0.659 177.935 177.300 -0.040 0.000 1.145 174 P CA 1.156 64.223 63.100 -0.056 0.000 0.795 174 P CB 0.188 31.862 31.700 -0.043 0.000 0.775 175 E N 0.024 120.194 120.200 -0.050 0.000 2.494 175 E HA -0.015 4.332 4.350 -0.005 0.000 0.193 175 E C 0.913 177.525 176.600 0.019 0.000 1.074 175 E CA -0.632 55.765 56.400 -0.005 0.000 0.867 175 E CB -0.868 28.847 29.700 0.025 0.000 0.924 175 E HN 0.296 nan 8.360 nan 0.000 0.502 176 I N 2.963 123.530 120.570 -0.005 0.000 2.906 176 I HA -0.168 4.000 4.170 -0.005 0.000 0.302 176 I C 1.035 177.192 176.117 0.067 0.000 1.220 176 I CA 1.135 62.463 61.300 0.047 0.000 1.441 176 I CB 0.782 38.803 38.000 0.036 0.000 1.336 176 I HN 0.132 nan 8.210 nan 0.000 0.565 177 T N 2.174 116.805 114.554 0.130 0.000 2.978 177 T HA 0.267 4.614 4.350 -0.005 0.000 0.248 177 T C 0.120 174.755 174.700 -0.108 0.000 1.018 177 T CA -0.082 62.041 62.100 0.038 0.000 1.026 177 T CB 0.003 68.953 68.868 0.137 0.000 1.032 177 T HN 0.701 nan 8.240 nan 0.000 0.485 178 H N -0.358 118.790 119.070 0.129 0.000 2.996 178 H HA 0.625 5.179 4.556 -0.004 0.000 0.368 178 H C -2.024 173.437 175.328 0.223 0.000 1.185 178 H CA -1.183 54.953 56.048 0.146 0.000 1.160 178 H CB 1.798 31.624 29.762 0.105 0.000 1.820 178 H HN 0.264 nan 8.280 nan 0.000 0.547 179 F N 2.644 122.697 119.950 0.171 0.000 2.518 179 F HA 0.653 5.178 4.527 -0.004 0.000 0.323 179 F C -1.463 174.394 175.800 0.095 0.000 1.129 179 F CA -0.770 57.299 58.000 0.114 0.000 0.920 179 F CB 1.057 40.106 39.000 0.081 0.000 1.160 179 F HN 0.311 nan 8.300 nan 0.000 0.440 180 V N 5.666 125.225 119.914 -0.591 0.000 2.487 180 V HA 0.921 5.038 4.120 -0.005 0.000 0.298 180 V C -0.436 175.203 176.094 -0.758 0.000 1.028 180 V CA -0.415 61.571 62.300 -0.523 0.000 0.860 180 V CB 0.987 32.654 31.823 -0.259 0.000 0.991 180 V HN 1.009 nan 8.190 nan 0.000 0.427 181 A N 3.173 125.644 122.820 -0.582 0.000 2.593 181 A HA 0.944 5.261 4.320 -0.005 0.000 0.290 181 A C 0.064 177.518 177.584 -0.217 0.000 1.126 181 A CA -0.143 51.651 52.037 -0.404 0.000 0.695 181 A CB 1.478 20.242 19.000 -0.393 0.000 1.290 181 A HN 1.144 nan 8.150 nan 0.000 0.414 182 G N -1.107 107.600 108.800 -0.155 0.000 2.634 182 G HA2 0.523 4.480 3.960 -0.005 0.000 0.255 182 G HA3 0.523 4.480 3.960 -0.005 0.000 0.255 182 G C -0.849 174.015 174.900 -0.059 0.000 1.205 182 G CA -0.142 44.872 45.100 -0.144 0.000 0.884 182 G HN 1.222 nan 8.290 nan 0.000 0.549 183 L N 1.440 122.642 121.223 -0.034 0.000 2.401 183 L HA 0.668 5.005 4.340 -0.005 0.000 0.263 183 L C 0.566 177.571 176.870 0.225 0.000 1.004 183 L CA 0.207 55.078 54.840 0.051 0.000 0.881 183 L CB 1.117 43.180 42.059 0.006 0.000 1.219 183 L HN 0.678 nan 8.230 nan 0.000 0.441 184 G N 0.952 109.899 108.800 0.246 0.000 2.542 184 G HA2 0.092 4.049 3.960 -0.005 0.000 0.208 184 G HA3 0.092 4.049 3.960 -0.005 0.000 0.208 184 G C 0.813 175.703 174.900 -0.018 0.000 1.976 184 G CA 0.646 45.939 45.100 0.322 0.000 0.722 184 G HN 0.459 nan 8.290 nan 0.000 0.798 185 T N -0.826 113.596 114.554 -0.221 0.000 3.007 185 T HA 0.016 4.363 4.350 -0.005 0.000 0.270 185 T C 1.764 176.330 174.700 -0.225 0.000 1.107 185 T CA 2.687 64.482 62.100 -0.508 0.000 1.118 185 T CB -0.667 67.990 68.868 -0.352 0.000 0.889 185 T HN 1.839 nan 8.240 nan 0.000 0.506 186 T N -3.098 111.403 114.554 -0.088 0.000 6.412 186 T HA -0.227 4.120 4.350 -0.005 0.000 0.279 186 T C 1.720 176.412 174.700 -0.012 0.000 2.177 186 T CA 1.423 63.503 62.100 -0.034 0.000 3.599 186 T CB -2.347 66.504 68.868 -0.028 0.000 1.259 186 T HN 0.808 nan 8.240 nan 0.000 1.146 187 G N 0.921 109.719 108.800 -0.002 0.000 2.418 187 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.217 187 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.217 187 G C 1.475 176.367 174.900 -0.012 0.000 1.158 187 G CA 1.728 46.874 45.100 0.076 0.000 0.771 187 G HN 0.716 nan 8.290 nan 0.000 0.545 188 T N 1.374 115.761 114.554 -0.278 0.000 2.652 188 T HA -0.076 4.271 4.350 -0.005 0.000 0.267 188 T C 2.419 177.062 174.700 -0.096 0.000 1.039 188 T CA 1.123 62.854 62.100 -0.614 0.000 1.153 188 T CB -0.263 68.390 68.868 -0.357 0.000 0.863 188 T HN 0.142 nan 8.240 nan 0.000 0.428 189 L N -0.025 121.222 121.223 0.040 0.000 2.056 189 L HA -0.028 4.309 4.340 -0.005 0.000 0.207 189 L C 2.747 179.695 176.870 0.130 0.000 1.078 189 L CA 1.191 56.131 54.840 0.166 0.000 0.749 189 L CB -0.460 41.652 42.059 0.089 0.000 0.901 189 L HN 0.301 nan 8.230 nan 0.000 0.433 190 M N -0.947 118.700 119.600 0.079 0.000 2.099 190 M HA -0.101 4.376 4.480 -0.005 0.000 0.262 190 M C 2.323 178.700 176.300 0.129 0.000 1.067 190 M CA 1.948 57.300 55.300 0.086 0.000 1.124 190 M CB -0.891 31.743 32.600 0.056 0.000 1.353 190 M HN 0.330 nan 8.290 nan 0.000 0.410 191 G N -0.276 108.619 108.800 0.158 0.000 2.414 191 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.215 191 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.215 191 G C 1.474 176.528 174.900 0.257 0.000 1.188 191 G CA 1.325 46.580 45.100 0.258 0.000 0.783 191 G HN 0.369 nan 8.290 nan 0.000 0.537 192 T N 0.976 115.598 114.554 0.113 0.000 2.821 192 T HA 0.005 4.353 4.350 -0.005 0.000 0.267 192 T C 2.474 177.146 174.700 -0.047 0.000 1.046 192 T CA 1.305 63.364 62.100 -0.069 0.000 1.139 192 T CB -0.439 68.172 68.868 -0.429 0.000 0.871 192 T HN 0.336 nan 8.240 nan 0.000 0.454 193 G N 1.331 110.164 108.800 0.055 0.000 2.418 193 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.217 193 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.217 193 G C 1.567 176.544 174.900 0.128 0.000 1.158 193 G CA 0.701 45.865 45.100 0.107 0.000 0.771 193 G HN 0.421 nan 8.290 nan 0.000 0.545 194 R N -0.673 119.939 120.500 0.187 0.000 2.073 194 R HA -0.066 4.271 4.340 -0.005 0.000 0.234 194 R C 2.254 178.736 176.300 0.303 0.000 1.134 194 R CA 1.516 57.752 56.100 0.227 0.000 0.952 194 R CB -0.498 29.948 30.300 0.243 0.000 0.850 194 R HN 0.348 nan 8.270 nan 0.000 0.433 195 F N 1.073 121.156 119.950 0.222 0.000 2.102 195 F HA -0.158 4.366 4.527 -0.005 0.000 0.298 195 F C 1.785 177.632 175.800 0.078 0.000 1.105 195 F CA 1.528 59.551 58.000 0.038 0.000 1.239 195 F CB -0.142 38.651 39.000 -0.345 0.000 0.991 195 F HN -0.004 nan 8.300 nan 0.000 0.474 196 L N -0.084 121.189 121.223 0.083 0.000 2.056 196 L HA -0.180 4.158 4.340 -0.005 0.000 0.207 196 L C 2.589 179.433 176.870 -0.043 0.000 1.078 196 L CA 1.324 56.158 54.840 -0.011 0.000 0.749 196 L CB -0.646 41.411 42.059 -0.003 0.000 0.901 196 L HN 0.047 nan 8.230 nan 0.000 0.433 197 R N 0.070 120.566 120.500 -0.007 0.000 2.148 197 R HA -0.145 4.193 4.340 -0.005 0.000 0.227 197 R C 2.022 178.277 176.300 -0.075 0.000 1.103 197 R CA 1.076 57.163 56.100 -0.022 0.000 0.983 197 R CB -0.173 30.133 30.300 0.010 0.000 0.874 197 R HN 0.466 nan 8.270 nan 0.000 0.451 198 E N -0.779 119.355 120.200 -0.111 0.000 2.274 198 E HA -0.119 4.228 4.350 -0.005 0.000 0.194 198 E C 1.189 177.503 176.600 -0.477 0.000 0.996 198 E CA 0.748 56.995 56.400 -0.255 0.000 0.840 198 E CB 0.170 29.722 29.700 -0.246 0.000 0.772 198 E HN 0.526 nan 8.360 nan 0.000 0.491 199 H N -1.375 117.505 119.070 -0.317 0.000 3.058 199 H HA 0.217 4.770 4.556 -0.005 0.000 0.258 199 H C -0.301 174.919 175.328 -0.180 0.000 1.015 199 H CA 0.226 56.094 56.048 -0.301 0.000 1.210 199 H CB 1.472 30.936 29.762 -0.496 0.000 1.481 199 H HN -0.116 nan 8.280 nan 0.000 0.492 200 V N 1.972 121.856 119.914 -0.050 0.000 2.380 200 V HA 0.398 4.516 4.120 -0.005 0.000 0.286 200 V C 0.219 176.285 176.094 -0.046 0.000 1.015 200 V CA -1.048 61.231 62.300 -0.036 0.000 0.834 200 V CB 1.134 32.944 31.823 -0.021 0.000 1.009 200 V HN 0.310 nan 8.190 nan 0.000 0.428 201 A N 4.516 127.308 122.820 -0.047 0.000 2.566 201 A HA 0.264 4.581 4.320 -0.005 0.000 0.245 201 A C 1.236 178.795 177.584 -0.043 0.000 1.056 201 A CA 0.651 52.661 52.037 -0.045 0.000 0.757 201 A CB -0.401 18.575 19.000 -0.040 0.000 0.979 201 A HN 1.129 nan 8.150 nan 0.000 0.508 202 N N -0.551 118.123 118.700 -0.043 0.000 2.828 202 N HA -0.160 4.577 4.740 -0.005 0.000 0.248 202 N C 0.189 175.656 175.510 -0.072 0.000 1.044 202 N CA 1.057 54.077 53.050 -0.049 0.000 0.851 202 N CB -1.887 36.572 38.487 -0.046 0.000 1.136 202 N HN 0.745 nan 8.380 nan 0.000 0.572 203 V N 0.995 120.873 119.914 -0.060 0.000 2.901 203 V HA -0.002 4.115 4.120 -0.005 0.000 0.307 203 V C 0.738 176.789 176.094 -0.071 0.000 1.084 203 V CA 0.577 62.835 62.300 -0.070 0.000 1.184 203 V CB 0.561 32.373 31.823 -0.018 0.000 0.941 203 V HN 0.081 nan 8.190 nan 0.000 0.493 204 K N 6.582 126.907 120.400 -0.125 0.000 2.244 204 K HA 0.577 4.894 4.320 -0.005 0.000 0.260 204 K C -1.135 175.518 176.600 0.087 0.000 0.951 204 K CA -0.662 55.592 56.287 -0.055 0.000 0.826 204 K CB 1.669 34.083 32.500 -0.143 0.000 1.108 204 K HN 0.443 nan 8.250 nan 0.000 0.433 205 I N 3.502 124.142 120.570 0.117 0.000 2.378 205 I HA 0.333 4.500 4.170 -0.005 0.000 0.291 205 I C -0.367 175.825 176.117 0.126 0.000 0.992 205 I CA -0.908 60.496 61.300 0.174 0.000 1.154 205 I CB 1.334 39.439 38.000 0.176 0.000 1.315 205 I HN 0.259 nan 8.210 nan 0.000 0.448 206 V N 5.111 125.084 119.914 0.099 0.000 2.588 206 V HA 0.718 4.835 4.120 -0.005 0.000 0.304 206 V C 0.249 176.348 176.094 0.009 0.000 1.042 206 V CA -0.748 61.602 62.300 0.082 0.000 0.877 206 V CB 1.889 33.785 31.823 0.122 0.000 0.996 206 V HN 0.869 nan 8.190 nan 0.000 0.425 207 A N 3.530 126.370 122.820 0.034 0.000 2.306 207 A HA 0.917 5.234 4.320 -0.005 0.000 0.314 207 A C 0.099 177.696 177.584 0.021 0.000 1.164 207 A CA -0.235 51.797 52.037 -0.009 0.000 0.822 207 A CB 1.193 20.185 19.000 -0.014 0.000 1.130 207 A HN 1.424 nan 8.150 nan 0.000 0.496 208 A N 2.041 124.829 122.820 -0.054 0.000 2.285 208 A HA 0.618 4.935 4.320 -0.005 0.000 0.310 208 A C -0.401 177.102 177.584 -0.135 0.000 1.266 208 A CA -0.382 51.617 52.037 -0.063 0.000 0.832 208 A CB 0.412 19.329 19.000 -0.138 0.000 1.163 208 A HN 0.837 nan 8.150 nan 0.000 0.499 209 E N 3.834 123.970 120.200 -0.107 0.000 2.129 209 E HA 0.457 4.804 4.350 -0.005 0.000 0.268 209 E C -2.729 173.691 176.600 -0.299 0.000 0.900 209 E CA -2.270 54.022 56.400 -0.181 0.000 0.755 209 E CB 1.539 31.204 29.700 -0.058 0.000 1.117 209 E HN 0.341 nan 8.360 nan 0.000 0.410 210 P HA 0.030 nan 4.420 nan 0.000 0.263 210 P C -0.673 176.330 177.300 -0.495 0.000 1.195 210 P CA 0.224 62.738 63.100 -0.976 0.000 0.762 210 P CB 0.515 30.916 31.700 -2.165 0.000 0.799 211 R N 3.276 123.640 120.500 -0.226 0.000 4.141 211 R HA 0.367 4.705 4.340 -0.005 0.000 0.281 211 R C -0.383 176.008 176.300 0.153 0.000 1.608 211 R CA -0.184 55.914 56.100 -0.004 0.000 1.426 211 R CB -1.061 29.271 30.300 0.053 0.000 1.432 211 R HN 0.751 nan 8.270 nan 0.000 0.708 212 Y N -4.128 116.211 120.300 0.065 0.000 2.713 212 Y HA 0.703 5.251 4.550 -0.004 0.000 0.335 212 Y C 0.560 176.621 175.900 0.268 0.000 1.222 212 Y CA -1.254 56.903 58.100 0.095 0.000 1.061 212 Y CB 0.453 38.924 38.460 0.017 0.000 1.314 212 Y HN 0.852 nan 8.280 nan 0.000 0.453 213 G N 0.693 109.728 108.800 0.391 0.000 2.548 213 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.208 213 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.208 213 G C 0.273 175.240 174.900 0.112 0.000 1.308 213 G CA 0.335 45.625 45.100 0.316 0.000 0.924 213 G HN 1.224 nan 8.290 nan 0.000 0.540 214 E N -0.035 120.143 120.200 -0.036 0.000 2.072 214 E HA 0.284 4.632 4.350 -0.005 0.000 0.190 214 E C 1.746 178.303 176.600 -0.071 0.000 0.982 214 E CA 1.672 58.026 56.400 -0.076 0.000 0.803 214 E CB -0.587 29.021 29.700 -0.154 0.000 0.755 214 E HN 2.528 nan 8.360 nan 0.000 0.453 215 G N 0.125 108.867 108.800 -0.098 0.000 2.303 215 G HA2 -0.216 3.742 3.960 -0.005 0.000 0.260 215 G HA3 -0.216 3.742 3.960 -0.005 0.000 0.260 215 G C 0.660 175.468 174.900 -0.154 0.000 1.106 215 G CA 0.265 45.335 45.100 -0.050 0.000 0.900 215 G HN 0.224 nan 8.290 nan 0.000 0.495 216 V N -0.862 118.863 119.914 -0.315 0.000 2.255 216 V HA -0.216 3.901 4.120 -0.005 0.000 0.247 216 V C 2.095 177.879 176.094 -0.517 0.000 1.051 216 V CA 2.543 64.539 62.300 -0.507 0.000 1.018 216 V CB -0.496 30.851 31.823 -0.794 0.000 0.641 216 V HN 0.613 nan 8.190 nan 0.000 0.445 217 Y N -0.770 119.465 120.300 -0.109 0.000 2.507 217 Y HA 0.551 5.098 4.550 -0.005 0.000 0.254 217 Y C 1.952 177.830 175.900 -0.036 0.000 1.171 217 Y CA -0.062 57.990 58.100 -0.080 0.000 1.238 217 Y CB -0.633 37.792 38.460 -0.058 0.000 1.148 217 Y HN 0.121 nan 8.280 nan 0.000 0.525 218 A N 0.126 122.994 122.820 0.081 0.000 1.902 218 A HA -0.133 4.185 4.320 -0.005 0.000 0.217 218 A C 1.950 179.570 177.584 0.061 0.000 1.181 218 A CA 1.601 53.691 52.037 0.089 0.000 0.623 218 A CB -0.698 18.346 19.000 0.073 0.000 0.818 218 A HN 0.366 nan 8.150 nan 0.000 0.443 219 L N -0.550 120.682 121.223 0.015 0.000 2.056 219 L HA -0.087 4.250 4.340 -0.005 0.000 0.207 219 L C 2.573 179.439 176.870 -0.007 0.000 1.078 219 L CA 2.065 56.908 54.840 0.004 0.000 0.749 219 L CB -0.678 41.365 42.059 -0.027 0.000 0.901 219 L HN 0.465 nan 8.230 nan 0.000 0.433 220 R N -0.113 120.341 120.500 -0.077 0.000 2.096 220 R HA -0.190 4.147 4.340 -0.005 0.000 0.240 220 R C 1.736 178.056 176.300 0.034 0.000 1.139 220 R CA 1.797 57.782 56.100 -0.191 0.000 0.952 220 R CB -0.174 30.011 30.300 -0.191 0.000 0.854 220 R HN 0.377 nan 8.270 nan 0.000 0.436 221 N N 0.046 118.803 118.700 0.094 0.000 2.515 221 N HA -0.045 4.692 4.740 -0.005 0.000 0.185 221 N C 1.146 176.799 175.510 0.238 0.000 1.109 221 N CA 0.789 53.925 53.050 0.144 0.000 0.903 221 N CB 0.132 38.684 38.487 0.109 0.000 0.969 221 N HN 0.388 nan 8.380 nan 0.000 0.450 222 M N -0.641 119.089 119.600 0.216 0.000 2.595 222 M HA 0.034 4.511 4.480 -0.005 0.000 0.248 222 M C -0.057 176.372 176.300 0.214 0.000 1.119 222 M CA 0.465 55.908 55.300 0.238 0.000 1.079 222 M CB 0.227 32.903 32.600 0.127 0.000 1.472 222 M HN -0.122 nan 8.290 nan 0.000 0.501 223 D N 1.197 121.765 120.400 0.279 0.000 2.414 223 D HA 0.077 4.714 4.640 -0.005 0.000 0.232 223 D C 0.392 176.871 176.300 0.299 0.000 1.070 223 D CA 0.020 54.171 54.000 0.252 0.000 0.839 223 D CB 1.265 42.294 40.800 0.380 0.000 1.079 223 D HN 0.167 nan 8.370 nan 0.000 0.521 224 E N 2.202 122.488 120.200 0.143 0.000 2.265 224 E HA -0.132 4.215 4.350 -0.005 0.000 0.196 224 E C 1.567 178.238 176.600 0.117 0.000 0.996 224 E CA 0.935 57.447 56.400 0.185 0.000 0.832 224 E CB 0.051 29.767 29.700 0.026 0.000 0.756 224 E HN 0.685 nan 8.360 nan 0.000 0.491 225 G N -0.189 108.638 108.800 0.045 0.000 2.448 225 G HA2 -0.223 3.735 3.960 -0.005 0.000 0.219 225 G HA3 -0.223 3.735 3.960 -0.005 0.000 0.219 225 G C 1.107 175.883 174.900 -0.208 0.000 1.127 225 G CA 0.412 45.445 45.100 -0.111 0.000 0.766 225 G HN 0.234 nan 8.290 nan 0.000 0.552 226 F N -0.190 119.804 119.950 0.073 0.000 2.374 226 F HA 0.185 4.710 4.527 -0.005 0.000 0.291 226 F C 1.343 177.181 175.800 0.064 0.000 1.084 226 F CA 0.630 58.670 58.000 0.066 0.000 1.413 226 F CB 0.585 39.630 39.000 0.074 0.000 1.099 226 F HN 0.042 nan 8.300 nan 0.000 0.534 227 V N -2.787 117.298 119.914 0.284 0.000 2.502 227 V HA 0.341 4.458 4.120 -0.005 0.000 0.261 227 V C -2.130 174.065 176.094 0.168 0.000 0.996 227 V CA -1.346 61.063 62.300 0.181 0.000 1.095 227 V CB 0.286 32.197 31.823 0.147 0.000 1.325 227 V HN -0.133 nan 8.190 nan 0.000 0.574 228 P HA -0.154 nan 4.420 nan 0.000 0.218 228 P C 1.360 178.729 177.300 0.115 0.000 1.148 228 P CA 1.457 64.647 63.100 0.150 0.000 0.822 228 P CB 0.560 32.310 31.700 0.082 0.000 0.784 229 E N -0.278 119.955 120.200 0.055 0.000 2.204 229 E HA -0.086 4.262 4.350 -0.005 0.000 0.195 229 E C 2.097 178.679 176.600 -0.031 0.000 0.990 229 E CA 0.580 56.994 56.400 0.023 0.000 0.821 229 E CB -0.426 29.283 29.700 0.015 0.000 0.750 229 E HN 0.298 nan 8.360 nan 0.000 0.477 230 L N -0.203 120.948 121.223 -0.120 0.000 2.265 230 L HA -0.166 4.171 4.340 -0.005 0.000 0.215 230 L C 1.164 177.759 176.870 -0.458 0.000 1.117 230 L CA 0.954 55.592 54.840 -0.337 0.000 0.782 230 L CB -0.149 41.573 42.059 -0.561 0.000 0.914 230 L HN 0.210 nan 8.230 nan 0.000 0.441 231 Y N -1.939 118.383 120.300 0.037 0.000 2.555 231 Y HA 0.187 4.734 4.550 -0.005 0.000 0.259 231 Y C 0.443 176.356 175.900 0.023 0.000 1.179 231 Y CA -1.028 57.089 58.100 0.029 0.000 1.230 231 Y CB 0.098 38.576 38.460 0.029 0.000 1.146 231 Y HN -0.044 nan 8.280 nan 0.000 0.526 232 D N 1.064 121.521 120.400 0.095 0.000 2.359 232 D HA 0.185 4.823 4.640 -0.005 0.000 0.230 232 D C -2.118 174.209 176.300 0.045 0.000 1.118 232 D CA -2.448 51.592 54.000 0.067 0.000 0.844 232 D CB 1.943 42.772 40.800 0.048 0.000 1.059 232 D HN 0.008 nan 8.370 nan 0.000 0.493 233 P HA -0.065 nan 4.420 nan 0.000 0.225 233 P C 0.666 177.982 177.300 0.027 0.000 1.148 233 P CA 0.709 63.830 63.100 0.035 0.000 0.779 233 P CB 0.441 32.162 31.700 0.034 0.000 0.780 234 E N -1.340 118.875 120.200 0.024 0.000 2.478 234 E HA 0.101 4.448 4.350 -0.005 0.000 0.194 234 E C 1.733 178.345 176.600 0.020 0.000 1.045 234 E CA 0.422 56.833 56.400 0.018 0.000 0.868 234 E CB -0.004 29.704 29.700 0.013 0.000 0.885 234 E HN 0.390 nan 8.360 nan 0.000 0.505 235 I N -0.355 120.230 120.570 0.025 0.000 3.194 235 I HA 0.026 4.194 4.170 -0.005 0.000 0.271 235 I C 0.366 176.504 176.117 0.034 0.000 1.150 235 I CA 0.002 61.319 61.300 0.029 0.000 1.440 235 I CB 0.622 38.637 38.000 0.025 0.000 1.276 235 I HN -0.045 nan 8.210 nan 0.000 0.457 236 L N 0.245 121.481 121.223 0.022 0.000 2.343 236 L HA 0.343 4.680 4.340 -0.005 0.000 0.278 236 L C 0.796 177.682 176.870 0.027 0.000 0.996 236 L CA 0.199 55.052 54.840 0.022 0.000 0.831 236 L CB 1.373 43.421 42.059 -0.018 0.000 1.232 236 L HN -0.060 nan 8.230 nan 0.000 0.413 237 T N 3.058 117.639 114.554 0.045 0.000 2.777 237 T HA 0.323 4.670 4.350 -0.005 0.000 0.266 237 T C 0.460 175.185 174.700 0.041 0.000 1.040 237 T CA 1.194 63.323 62.100 0.047 0.000 1.141 237 T CB 0.003 68.912 68.868 0.068 0.000 0.868 237 T HN 0.672 nan 8.240 nan 0.000 0.444 238 A N 0.216 123.065 122.820 0.049 0.000 2.610 238 A HA 0.755 5.072 4.320 -0.005 0.000 0.291 238 A C -1.207 176.397 177.584 0.034 0.000 1.086 238 A CA -0.898 51.151 52.037 0.021 0.000 0.677 238 A CB 1.424 20.435 19.000 0.020 0.000 1.278 238 A HN 0.191 nan 8.150 nan 0.000 0.414 239 R N 0.810 121.298 120.500 -0.019 0.000 2.538 239 R HA 0.575 4.912 4.340 -0.005 0.000 0.292 239 R C -2.102 174.184 176.300 -0.023 0.000 1.008 239 R CA -0.369 55.743 56.100 0.019 0.000 0.896 239 R CB 1.193 31.487 30.300 -0.010 0.000 1.187 239 R HN 0.739 nan 8.270 nan 0.000 0.440 240 Y N 1.404 121.696 120.300 -0.013 0.000 2.330 240 Y HA 0.222 4.769 4.550 -0.005 0.000 0.336 240 Y C 0.474 176.374 175.900 -0.001 0.000 1.036 240 Y CA -0.125 57.980 58.100 0.009 0.000 1.125 240 Y CB 2.194 40.667 38.460 0.022 0.000 1.194 240 Y HN 0.467 nan 8.280 nan 0.000 0.469 241 S N 3.735 119.509 115.700 0.123 0.000 2.422 241 S HA 0.604 5.071 4.470 -0.005 0.000 0.308 241 S C -1.136 173.518 174.600 0.090 0.000 1.097 241 S CA -0.584 57.658 58.200 0.071 0.000 1.099 241 S CB -0.034 63.191 63.200 0.042 0.000 0.976 241 S HN 0.424 nan 8.310 nan 0.000 0.471 242 V N 5.165 125.110 119.914 0.051 0.000 2.409 242 V HA 0.628 4.745 4.120 -0.005 0.000 0.291 242 V C 1.157 177.300 176.094 0.082 0.000 1.020 242 V CA -0.653 61.669 62.300 0.037 0.000 0.848 242 V CB 1.186 33.023 31.823 0.022 0.000 0.990 242 V HN 0.966 nan 8.190 nan 0.000 0.430 243 G N 2.638 111.443 108.800 0.009 0.000 2.634 243 G HA2 0.446 4.403 3.960 -0.005 0.000 0.255 243 G HA3 0.446 4.403 3.960 -0.005 0.000 0.255 243 G C 1.063 175.918 174.900 -0.074 0.000 1.205 243 G CA 0.163 45.285 45.100 0.037 0.000 0.884 243 G HN 0.997 nan 8.290 nan 0.000 0.549 244 A N 0.048 122.768 122.820 -0.167 0.000 1.902 244 A HA -0.020 4.297 4.320 -0.005 0.000 0.217 244 A C 2.534 179.902 177.584 -0.361 0.000 1.181 244 A CA 1.867 53.599 52.037 -0.508 0.000 0.623 244 A CB -0.588 18.185 19.000 -0.378 0.000 0.818 244 A HN 0.540 nan 8.150 nan 0.000 0.443 245 V N 0.493 120.276 119.914 -0.218 0.000 2.343 245 V HA -0.231 3.886 4.120 -0.005 0.000 0.247 245 V C 2.179 178.160 176.094 -0.189 0.000 1.051 245 V CA 2.322 64.518 62.300 -0.172 0.000 1.036 245 V CB -0.691 31.066 31.823 -0.110 0.000 0.654 245 V HN 0.507 nan 8.190 nan 0.000 0.451 246 D N 0.175 120.436 120.400 -0.232 0.000 2.117 246 D HA -0.091 4.546 4.640 -0.005 0.000 0.198 246 D C 2.239 178.377 176.300 -0.270 0.000 0.982 246 D CA 1.554 55.372 54.000 -0.302 0.000 0.828 246 D CB -0.230 40.193 40.800 -0.630 0.000 0.967 246 D HN 0.427 nan 8.370 nan 0.000 0.464 247 A N 0.691 123.335 122.820 -0.293 0.000 1.902 247 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 247 A C 2.550 179.986 177.584 -0.247 0.000 1.181 247 A CA 1.280 53.160 52.037 -0.262 0.000 0.623 247 A CB -0.750 18.021 19.000 -0.382 0.000 0.818 247 A HN 0.143 nan 8.150 nan 0.000 0.443 248 V N -0.099 119.647 119.914 -0.280 0.000 2.295 248 V HA -0.261 3.856 4.120 -0.005 0.000 0.246 248 V C 3.304 179.319 176.094 -0.132 0.000 1.049 248 V CA 2.599 64.769 62.300 -0.218 0.000 1.024 248 V CB -1.516 30.180 31.823 -0.212 0.000 0.648 248 V HN 0.731 nan 8.190 nan 0.000 0.447 249 R N 0.200 120.635 120.500 -0.108 0.000 2.105 249 R HA -0.182 4.155 4.340 -0.005 0.000 0.239 249 R C 2.210 178.485 176.300 -0.041 0.000 1.135 249 R CA 1.764 57.831 56.100 -0.054 0.000 0.967 249 R CB -0.984 29.294 30.300 -0.036 0.000 0.861 249 R HN 0.456 nan 8.270 nan 0.000 0.442 250 R N 0.501 120.969 120.500 -0.054 0.000 2.090 250 R HA -0.054 4.283 4.340 -0.005 0.000 0.228 250 R C 2.639 178.905 176.300 -0.056 0.000 1.110 250 R CA 1.971 58.051 56.100 -0.033 0.000 0.973 250 R CB -1.080 29.214 30.300 -0.010 0.000 0.869 250 R HN 0.752 nan 8.270 nan 0.000 0.440 251 T N -1.176 113.330 114.554 -0.080 0.000 2.904 251 T HA -0.044 4.304 4.350 -0.005 0.000 0.267 251 T C 1.890 176.547 174.700 -0.072 0.000 1.059 251 T CA 0.662 62.719 62.100 -0.070 0.000 1.137 251 T CB -0.089 68.732 68.868 -0.077 0.000 0.879 251 T HN 0.188 nan 8.240 nan 0.000 0.467 252 R N 1.155 121.605 120.500 -0.083 0.000 2.081 252 R HA -0.024 4.314 4.340 -0.005 0.000 0.235 252 R C 2.668 178.825 176.300 -0.238 0.000 1.131 252 R CA 1.619 57.608 56.100 -0.186 0.000 0.960 252 R CB -0.358 29.907 30.300 -0.057 0.000 0.856 252 R HN 0.618 nan 8.270 nan 0.000 0.436 253 E N 0.961 121.122 120.200 -0.064 0.000 2.110 253 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 253 E C 1.883 178.461 176.600 -0.037 0.000 0.988 253 E CA 0.874 57.271 56.400 -0.006 0.000 0.804 253 E CB 0.040 29.743 29.700 0.006 0.000 0.745 253 E HN 0.138 nan 8.360 nan 0.000 0.458 254 L N 0.263 121.449 121.223 -0.063 0.000 2.093 254 L HA -0.076 4.262 4.340 -0.005 0.000 0.208 254 L C 2.272 179.107 176.870 -0.060 0.000 1.085 254 L CA 1.228 56.037 54.840 -0.051 0.000 0.755 254 L CB -0.397 41.634 42.059 -0.046 0.000 0.904 254 L HN 0.118 nan 8.230 nan 0.000 0.435 255 V N -0.987 118.855 119.914 -0.121 0.000 2.453 255 V HA -0.219 3.899 4.120 -0.005 0.000 0.247 255 V C 2.517 178.563 176.094 -0.081 0.000 1.048 255 V CA 1.568 63.798 62.300 -0.116 0.000 1.049 255 V CB -0.631 31.118 31.823 -0.125 0.000 0.672 255 V HN 0.604 nan 8.190 nan 0.000 0.457 256 H N 0.173 119.237 119.070 -0.010 0.000 2.436 256 H HA -0.008 4.547 4.556 -0.002 0.000 0.294 256 H C 2.459 177.768 175.328 -0.031 0.000 1.048 256 H CA 1.911 57.945 56.048 -0.023 0.000 1.353 256 H CB -0.630 29.121 29.762 -0.019 0.000 1.414 256 H HN 0.677 nan 8.280 nan 0.000 0.536 257 T N -1.831 112.768 114.554 0.076 0.000 3.031 257 T HA 0.034 4.381 4.350 -0.005 0.000 0.254 257 T C 1.415 176.101 174.700 -0.024 0.000 1.060 257 T CA 0.567 62.676 62.100 0.016 0.000 1.135 257 T CB 0.408 69.273 68.868 -0.005 0.000 0.896 257 T HN 0.119 nan 8.240 nan 0.000 0.472 258 E N 0.327 120.510 120.200 -0.029 0.000 2.572 258 E HA 0.296 4.643 4.350 -0.005 0.000 0.220 258 E C 1.485 178.066 176.600 -0.032 0.000 0.945 258 E CA 0.547 56.916 56.400 -0.051 0.000 1.070 258 E CB 0.883 30.546 29.700 -0.062 0.000 1.090 258 E HN 0.624 nan 8.360 nan 0.000 0.506 259 G N 2.064 110.855 108.800 -0.015 0.000 2.179 259 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.260 259 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.260 259 G C 0.398 175.304 174.900 0.009 0.000 0.977 259 G CA 0.335 45.431 45.100 -0.007 0.000 0.641 259 G HN 0.266 nan 8.290 nan 0.000 0.533 260 I N 0.965 121.542 120.570 0.012 0.000 2.352 260 I HA 0.378 4.545 4.170 -0.005 0.000 0.290 260 I C 0.113 176.270 176.117 0.068 0.000 1.036 260 I CA -0.814 60.508 61.300 0.036 0.000 1.336 260 I CB 0.711 38.721 38.000 0.016 0.000 1.407 260 I HN 0.063 nan 8.210 nan 0.000 0.497 261 F N 8.195 128.061 119.950 -0.140 0.000 2.384 261 F HA 0.610 5.134 4.527 -0.005 0.000 0.359 261 F C 0.344 176.037 175.800 -0.179 0.000 1.143 261 F CA -1.162 56.703 58.000 -0.226 0.000 1.216 261 F CB -0.064 38.683 39.000 -0.422 0.000 1.512 261 F HN 0.428 nan 8.300 nan 0.000 0.573 262 A N 3.425 126.098 122.820 -0.246 0.000 2.279 262 A HA 0.725 5.042 4.320 -0.005 0.000 0.303 262 A C 0.621 178.034 177.584 -0.286 0.000 1.108 262 A CA -0.130 51.766 52.037 -0.236 0.000 0.830 262 A CB 0.189 19.125 19.000 -0.106 0.000 1.106 262 A HN 0.843 nan 8.150 nan 0.000 0.493 263 G N -0.640 108.067 108.800 -0.154 0.000 2.651 263 G HA2 0.383 4.340 3.960 -0.005 0.000 0.260 263 G HA3 0.383 4.340 3.960 -0.005 0.000 0.260 263 G C 0.990 175.715 174.900 -0.291 0.000 1.216 263 G CA 0.045 45.066 45.100 -0.132 0.000 0.913 263 G HN 1.160 nan 8.290 nan 0.000 0.535 264 I N -1.468 118.725 120.570 -0.629 0.000 2.394 264 I HA -0.098 4.070 4.170 -0.005 0.000 0.251 264 I C 2.482 178.495 176.117 -0.174 0.000 1.136 264 I CA 1.725 62.765 61.300 -0.434 0.000 1.425 264 I CB -0.380 37.298 38.000 -0.537 0.000 1.079 264 I HN 0.422 nan 8.210 nan 0.000 0.425 265 S N 0.605 116.219 115.700 -0.142 0.000 2.423 265 S HA -0.125 4.343 4.470 -0.005 0.000 0.231 265 S C 1.831 176.327 174.600 -0.173 0.000 1.014 265 S CA 1.522 59.597 58.200 -0.210 0.000 0.965 265 S CB -1.133 61.996 63.200 -0.118 0.000 0.785 265 S HN 0.535 nan 8.310 nan 0.000 0.495 266 T N 1.592 116.073 114.554 -0.122 0.000 2.915 266 T HA 0.092 4.440 4.350 -0.005 0.000 0.269 266 T C 1.922 176.561 174.700 -0.102 0.000 1.071 266 T CA 1.119 63.157 62.100 -0.103 0.000 1.132 266 T CB -0.893 67.928 68.868 -0.079 0.000 0.878 266 T HN 0.653 nan 8.240 nan 0.000 0.479 267 G N 1.204 109.939 108.800 -0.108 0.000 2.422 267 G HA2 -0.080 3.878 3.960 -0.005 0.000 0.218 267 G HA3 -0.080 3.878 3.960 -0.005 0.000 0.218 267 G C 1.782 176.644 174.900 -0.062 0.000 1.146 267 G CA 0.858 45.901 45.100 -0.096 0.000 0.769 267 G HN 0.569 nan 8.290 nan 0.000 0.547 268 A N 0.087 122.870 122.820 -0.061 0.000 1.898 268 A HA 0.119 4.436 4.320 -0.005 0.000 0.216 268 A C 2.601 180.127 177.584 -0.097 0.000 1.181 268 A CA 1.704 53.701 52.037 -0.067 0.000 0.620 268 A CB -0.603 18.293 19.000 -0.173 0.000 0.819 268 A HN 0.239 nan 8.150 nan 0.000 0.442 269 V N 0.036 119.867 119.914 -0.138 0.000 2.343 269 V HA -0.264 3.853 4.120 -0.005 0.000 0.247 269 V C 2.578 178.583 176.094 -0.147 0.000 1.051 269 V CA 2.054 64.260 62.300 -0.156 0.000 1.036 269 V CB -0.765 30.968 31.823 -0.150 0.000 0.654 269 V HN 0.559 nan 8.190 nan 0.000 0.451 270 L N -0.894 120.268 121.223 -0.103 0.000 2.056 270 L HA -0.197 4.140 4.340 -0.005 0.000 0.207 270 L C 2.586 179.392 176.870 -0.108 0.000 1.078 270 L CA 1.883 56.667 54.840 -0.093 0.000 0.749 270 L CB -0.852 41.171 42.059 -0.060 0.000 0.901 270 L HN 0.442 nan 8.230 nan 0.000 0.433 271 H N 0.107 119.071 119.070 -0.177 0.000 2.319 271 H HA -0.200 4.353 4.556 -0.005 0.000 0.299 271 H C 2.147 177.254 175.328 -0.368 0.000 1.092 271 H CA 1.620 57.553 56.048 -0.192 0.000 1.302 271 H CB 0.345 30.029 29.762 -0.131 0.000 1.373 271 H HN 0.366 nan 8.280 nan 0.000 0.497 272 A N 1.115 123.648 122.820 -0.479 0.000 1.883 272 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 272 A C 2.677 179.827 177.584 -0.724 0.000 1.186 272 A CA 1.867 53.271 52.037 -1.054 0.000 0.624 272 A CB -1.075 17.519 19.000 -0.676 0.000 0.822 272 A HN 0.570 nan 8.150 nan 0.000 0.444 273 A N -0.526 122.059 122.820 -0.391 0.000 1.972 273 A HA -0.001 4.316 4.320 -0.005 0.000 0.219 273 A C 2.143 179.582 177.584 -0.241 0.000 1.169 273 A CA 1.437 53.317 52.037 -0.261 0.000 0.635 273 A CB -0.544 18.359 19.000 -0.161 0.000 0.810 273 A HN 0.477 nan 8.150 nan 0.000 0.446 274 L N -0.869 120.199 121.223 -0.258 0.000 2.141 274 L HA -0.079 4.258 4.340 -0.005 0.000 0.209 274 L C 2.788 179.521 176.870 -0.228 0.000 1.094 274 L CA 0.890 55.604 54.840 -0.210 0.000 0.763 274 L CB -0.640 41.307 42.059 -0.187 0.000 0.908 274 L HN 0.487 nan 8.230 nan 0.000 0.437 275 G N -0.441 108.153 108.800 -0.343 0.000 2.421 275 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.216 275 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.216 275 G C 1.587 176.441 174.900 -0.076 0.000 1.171 275 G CA 0.838 45.827 45.100 -0.185 0.000 0.775 275 G HN 0.164 nan 8.290 nan 0.000 0.543 276 V N 1.547 121.373 119.914 -0.147 0.000 2.343 276 V HA -0.073 4.044 4.120 -0.005 0.000 0.247 276 V C 3.118 179.109 176.094 -0.171 0.000 1.051 276 V CA 2.060 64.285 62.300 -0.125 0.000 1.036 276 V CB -0.982 30.714 31.823 -0.211 0.000 0.654 276 V HN 0.444 nan 8.190 nan 0.000 0.451 277 G N -0.537 108.163 108.800 -0.166 0.000 2.402 277 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.216 277 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.216 277 G C 1.779 176.636 174.900 -0.072 0.000 1.162 277 G CA 0.952 45.980 45.100 -0.119 0.000 0.777 277 G HN 0.599 nan 8.290 nan 0.000 0.539 278 A N 0.933 123.713 122.820 -0.066 0.000 1.940 278 A HA 0.118 4.435 4.320 -0.005 0.000 0.219 278 A C 2.684 180.255 177.584 -0.021 0.000 1.176 278 A CA 2.155 54.169 52.037 -0.038 0.000 0.631 278 A CB -1.049 17.928 19.000 -0.038 0.000 0.814 278 A HN 0.518 nan 8.150 nan 0.000 0.446 279 G N -0.587 108.202 108.800 -0.018 0.000 2.421 279 G HA2 0.003 3.960 3.960 -0.005 0.000 0.216 279 G HA3 0.003 3.960 3.960 -0.005 0.000 0.216 279 G C 1.755 176.656 174.900 0.002 0.000 1.171 279 G CA 1.455 46.557 45.100 0.003 0.000 0.775 279 G HN 0.812 nan 8.290 nan 0.000 0.543 280 A N 0.187 122.997 122.820 -0.016 0.000 1.930 280 A HA 0.120 4.437 4.320 -0.005 0.000 0.217 280 A C 2.356 179.940 177.584 0.000 0.000 1.175 280 A CA 1.564 53.602 52.037 0.003 0.000 0.627 280 A CB -0.411 18.580 19.000 -0.014 0.000 0.815 280 A HN 0.383 nan 8.150 nan 0.000 0.443 281 L N -0.204 121.015 121.223 -0.008 0.000 2.017 281 L HA -0.077 4.261 4.340 -0.005 0.000 0.208 281 L C 2.697 179.567 176.870 -0.000 0.000 1.073 281 L CA 2.157 56.995 54.840 -0.004 0.000 0.745 281 L CB -0.600 41.456 42.059 -0.004 0.000 0.894 281 L HN 0.333 nan 8.230 nan 0.000 0.432 282 A N -0.998 121.822 122.820 0.001 0.000 2.067 282 A HA 0.030 4.347 4.320 -0.005 0.000 0.219 282 A C 2.200 179.788 177.584 0.006 0.000 1.158 282 A CA 1.355 53.394 52.037 0.003 0.000 0.661 282 A CB -0.846 18.157 19.000 0.004 0.000 0.801 282 A HN 0.513 nan 8.150 nan 0.000 0.452 283 A N -1.761 121.064 122.820 0.008 0.000 2.275 283 A HA 0.434 4.752 4.320 -0.005 0.000 0.212 283 A C 1.692 179.279 177.584 0.006 0.000 1.201 283 A CA 1.035 53.079 52.037 0.011 0.000 0.843 283 A CB -0.817 18.196 19.000 0.022 0.000 0.873 283 A HN 1.794 nan 8.150 nan 0.000 0.492 284 G N -0.197 108.604 108.800 0.001 0.000 2.198 284 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.260 284 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.260 284 G C -0.190 174.703 174.900 -0.012 0.000 1.025 284 G CA 0.548 45.645 45.100 -0.006 0.000 0.769 284 G HN 0.643 nan 8.290 nan 0.000 0.507 285 E N -0.646 119.550 120.200 -0.006 0.000 2.222 285 E HA 0.471 4.818 4.350 -0.005 0.000 0.272 285 E C 0.555 177.135 176.600 -0.033 0.000 0.982 285 E CA -1.024 55.372 56.400 -0.008 0.000 0.842 285 E CB 1.325 31.042 29.700 0.028 0.000 1.144 285 E HN 0.283 nan 8.360 nan 0.000 0.397 286 R N 1.298 121.757 120.500 -0.069 0.000 2.389 286 R HA 0.438 4.775 4.340 -0.005 0.000 0.295 286 R C -1.273 175.010 176.300 -0.028 0.000 1.075 286 R CA 0.044 56.050 56.100 -0.156 0.000 1.005 286 R CB 0.540 30.696 30.300 -0.240 0.000 0.987 286 R HN 0.527 nan 8.270 nan 0.000 0.452 287 A N 4.020 126.855 122.820 0.025 0.000 2.449 287 A HA 0.389 4.706 4.320 -0.005 0.000 0.302 287 A C -1.551 176.188 177.584 0.259 0.000 1.048 287 A CA -0.806 51.330 52.037 0.165 0.000 0.708 287 A CB 1.794 20.863 19.000 0.116 0.000 1.274 287 A HN 0.780 nan 8.150 nan 0.000 0.410 288 D N 2.371 122.960 120.400 0.314 0.000 2.421 288 D HA 0.366 5.003 4.640 -0.005 0.000 0.254 288 D C -1.169 175.364 176.300 0.388 0.000 1.238 288 D CA 0.199 54.442 54.000 0.405 0.000 0.919 288 D CB 1.321 42.331 40.800 0.350 0.000 1.152 288 D HN 0.442 nan 8.370 nan 0.000 0.552 289 I N 1.918 122.724 120.570 0.393 0.000 2.328 289 I HA 0.354 4.521 4.170 -0.005 0.000 0.287 289 I C 0.444 176.770 176.117 0.348 0.000 1.012 289 I CA -0.555 60.920 61.300 0.291 0.000 1.195 289 I CB 1.589 39.648 38.000 0.098 0.000 1.350 289 I HN 0.230 nan 8.210 nan 0.000 0.464 290 A N 7.867 130.884 122.820 0.328 0.000 2.301 290 A HA 0.797 5.114 4.320 -0.005 0.000 0.298 290 A C -0.597 177.111 177.584 0.205 0.000 1.185 290 A CA -0.387 51.848 52.037 0.329 0.000 0.830 290 A CB 0.485 19.696 19.000 0.352 0.000 1.112 290 A HN 0.680 nan 8.150 nan 0.000 0.508 291 L N 1.179 122.486 121.223 0.141 0.000 2.381 291 L HA 0.826 5.163 4.340 -0.005 0.000 0.268 291 L C -0.675 176.208 176.870 0.021 0.000 0.997 291 L CA -0.872 53.956 54.840 -0.021 0.000 0.818 291 L CB 1.555 43.590 42.059 -0.041 0.000 1.310 291 L HN 0.264 nan 8.230 nan 0.000 0.416 292 V N 2.910 122.788 119.914 -0.061 0.000 2.498 292 V HA 0.336 4.453 4.120 -0.005 0.000 0.279 292 V C 0.147 176.247 176.094 0.009 0.000 1.048 292 V CA -0.461 61.854 62.300 0.025 0.000 0.967 292 V CB 1.487 33.321 31.823 0.019 0.000 0.988 292 V HN 0.614 nan 8.190 nan 0.000 0.473 293 V N 5.443 125.384 119.914 0.044 0.000 2.288 293 V HA 0.302 4.420 4.120 -0.005 0.000 0.266 293 V C 1.089 177.218 176.094 0.058 0.000 1.048 293 V CA 0.343 62.662 62.300 0.032 0.000 0.842 293 V CB 0.667 32.512 31.823 0.037 0.000 1.064 293 V HN 1.045 nan 8.190 nan 0.000 0.472 294 A N 3.993 126.849 122.820 0.060 0.000 2.016 294 A HA 0.106 4.423 4.320 -0.005 0.000 0.217 294 A C 0.807 178.461 177.584 0.116 0.000 1.162 294 A CA 1.301 53.397 52.037 0.097 0.000 0.662 294 A CB -0.102 18.962 19.000 0.108 0.000 0.812 294 A HN 0.843 nan 8.150 nan 0.000 0.450 295 D N -3.069 117.399 120.400 0.115 0.000 2.639 295 D HA 0.579 5.216 4.640 -0.005 0.000 0.271 295 D C -0.490 175.868 176.300 0.096 0.000 1.254 295 D CA 0.051 54.136 54.000 0.141 0.000 0.810 295 D CB 0.923 41.846 40.800 0.205 0.000 1.351 295 D HN 0.181 nan 8.370 nan 0.000 0.427 296 A N -0.704 122.174 122.820 0.097 0.000 2.242 296 A HA 0.663 4.981 4.320 -0.005 0.000 0.304 296 A C 1.386 178.813 177.584 -0.260 0.000 1.100 296 A CA -0.146 51.828 52.037 -0.105 0.000 0.860 296 A CB 0.294 19.292 19.000 -0.003 0.000 1.168 296 A HN 0.749 nan 8.150 nan 0.000 0.503 297 G N -1.568 106.590 108.800 -1.070 0.000 2.598 297 G HA2 -0.109 3.849 3.960 -0.005 0.000 0.215 297 G HA3 -0.109 3.849 3.960 -0.005 0.000 0.215 297 G C 0.995 175.603 174.900 -0.485 0.000 1.131 297 G CA 0.601 44.963 45.100 -1.231 0.000 0.785 297 G HN 0.772 nan 8.290 nan 0.000 0.539 298 W N 1.540 122.740 121.300 -0.167 0.000 2.335 298 W HA -0.093 4.565 4.660 -0.003 0.000 0.311 298 W C 2.763 179.292 176.519 0.017 0.000 1.213 298 W CA 1.363 58.775 57.345 0.112 0.000 1.274 298 W CB 0.064 29.585 29.460 0.101 0.000 1.148 298 W HN 0.277 nan 8.180 nan 0.000 0.498 299 K N -0.762 119.667 120.400 0.048 0.000 2.504 299 K HA -0.098 4.220 4.320 -0.005 0.000 0.195 299 K C 0.890 177.284 176.600 -0.343 0.000 1.036 299 K CA 1.117 57.285 56.287 -0.200 0.000 0.984 299 K CB -0.650 31.639 32.500 -0.352 0.000 0.788 299 K HN 0.206 nan 8.250 nan 0.000 0.488 300 Y N 0.917 121.347 120.300 0.217 0.000 2.457 300 Y HA 0.240 4.787 4.550 -0.005 0.000 0.263 300 Y C 1.547 177.676 175.900 0.382 0.000 1.164 300 Y CA -0.349 57.888 58.100 0.228 0.000 1.274 300 Y CB 0.054 38.607 38.460 0.156 0.000 1.097 300 Y HN -0.084 nan 8.280 nan 0.000 0.523 301 L N -0.258 121.248 121.223 0.472 0.000 2.191 301 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 301 L C 2.106 179.166 176.870 0.317 0.000 1.103 301 L CA 1.762 56.868 54.840 0.444 0.000 0.769 301 L CB -0.376 41.859 42.059 0.294 0.000 0.908 301 L HN 0.273 nan 8.230 nan 0.000 0.438 302 S N -2.804 113.031 115.700 0.225 0.000 2.575 302 S HA -0.029 4.438 4.470 -0.005 0.000 0.215 302 S C 1.579 176.265 174.600 0.144 0.000 0.966 302 S CA 0.390 58.684 58.200 0.156 0.000 0.911 302 S CB -0.304 62.963 63.200 0.111 0.000 0.780 302 S HN 0.489 nan 8.310 nan 0.000 0.514 303 T N -3.066 111.594 114.554 0.177 0.000 3.086 303 T HA 0.510 4.857 4.350 -0.005 0.000 0.250 303 T C 1.596 176.357 174.700 0.103 0.000 1.074 303 T CA 0.623 62.808 62.100 0.142 0.000 0.988 303 T CB -0.101 68.880 68.868 0.190 0.000 0.988 303 T HN 1.056 nan 8.240 nan 0.000 0.530 304 G N 0.765 109.630 108.800 0.109 0.000 2.175 304 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.244 304 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.244 304 G C 1.187 176.076 174.900 -0.018 0.000 0.982 304 G CA 0.142 45.278 45.100 0.060 0.000 0.641 304 G HN 1.072 nan 8.290 nan 0.000 0.527 305 A N -0.529 122.232 122.820 -0.099 0.000 2.070 305 A HA 0.283 4.600 4.320 -0.005 0.000 0.220 305 A C 1.598 178.782 177.584 -0.665 0.000 1.159 305 A CA 1.893 53.700 52.037 -0.384 0.000 0.656 305 A CB -0.378 18.340 19.000 -0.471 0.000 0.800 305 A HN 0.812 nan 8.150 nan 0.000 0.453 306 Y N -0.091 120.247 120.300 0.064 0.000 2.583 306 Y HA 0.545 5.092 4.550 -0.006 0.000 0.294 306 Y C 1.336 177.258 175.900 0.037 0.000 1.170 306 Y CA -0.783 57.350 58.100 0.055 0.000 1.265 306 Y CB -0.936 37.576 38.460 0.087 0.000 1.119 306 Y HN 0.307 nan 8.280 nan 0.000 0.522 307 A N 0.373 123.229 122.820 0.061 0.000 2.536 307 A HA 0.289 4.607 4.320 -0.005 0.000 0.234 307 A C 1.925 179.538 177.584 0.048 0.000 1.076 307 A CA 0.680 52.748 52.037 0.052 0.000 0.769 307 A CB -0.080 18.929 19.000 0.014 0.000 1.020 307 A HN 0.579 nan 8.150 nan 0.000 0.508 308 G N 0.378 109.204 108.800 0.044 0.000 2.404 308 G HA2 0.233 4.190 3.960 -0.005 0.000 0.215 308 G HA3 0.233 4.190 3.960 -0.005 0.000 0.215 308 G C 1.011 175.922 174.900 0.019 0.000 1.174 308 G CA 1.083 46.206 45.100 0.037 0.000 0.780 308 G HN 1.474 nan 8.290 nan 0.000 0.537 309 S N 0.044 115.749 115.700 0.008 0.000 2.465 309 S HA 0.564 5.031 4.470 -0.005 0.000 0.280 309 S C 1.671 176.259 174.600 -0.019 0.000 1.232 309 S CA 0.287 58.484 58.200 -0.004 0.000 1.066 309 S CB 0.259 63.456 63.200 -0.005 0.000 0.929 309 S HN 1.203 nan 8.310 nan 0.000 0.494 310 L N 2.488 123.697 121.223 -0.024 0.000 2.129 310 L HA -0.186 4.151 4.340 -0.005 0.000 0.212 310 L C 2.023 178.861 176.870 -0.054 0.000 1.087 310 L CA 3.108 57.920 54.840 -0.047 0.000 0.757 310 L CB -1.772 40.260 42.059 -0.045 0.000 0.896 310 L HN 0.858 nan 8.230 nan 0.000 0.434 311 D N -0.766 119.612 120.400 -0.037 0.000 2.097 311 D HA -0.171 4.467 4.640 -0.005 0.000 0.195 311 D C 1.911 178.190 176.300 -0.036 0.000 0.989 311 D CA 1.500 55.480 54.000 -0.035 0.000 0.827 311 D CB -0.045 40.742 40.800 -0.022 0.000 0.966 311 D HN 0.650 nan 8.370 nan 0.000 0.456 312 D N -0.235 120.148 120.400 -0.028 0.000 2.144 312 D HA -0.060 4.577 4.640 -0.005 0.000 0.200 312 D C 2.008 178.282 176.300 -0.042 0.000 0.978 312 D CA 0.925 54.911 54.000 -0.024 0.000 0.833 312 D CB -0.362 40.432 40.800 -0.009 0.000 0.961 312 D HN 0.171 nan 8.370 nan 0.000 0.470 313 A N 1.140 123.923 122.820 -0.062 0.000 1.908 313 A HA -0.216 4.102 4.320 -0.005 0.000 0.218 313 A C 2.343 179.848 177.584 -0.132 0.000 1.181 313 A CA 2.772 54.743 52.037 -0.109 0.000 0.627 313 A CB -1.056 17.864 19.000 -0.133 0.000 0.818 313 A HN 0.306 nan 8.150 nan 0.000 0.445 314 E N -0.651 119.477 120.200 -0.120 0.000 2.049 314 E HA -0.242 4.105 4.350 -0.005 0.000 0.198 314 E C 2.032 178.584 176.600 -0.079 0.000 1.007 314 E CA 2.314 58.640 56.400 -0.123 0.000 0.809 314 E CB -1.931 27.714 29.700 -0.092 0.000 0.749 314 E HN 0.663 nan 8.360 nan 0.000 0.450 315 T N 0.362 114.887 114.554 -0.048 0.000 2.720 315 T HA 0.003 4.350 4.350 -0.005 0.000 0.268 315 T C 2.344 177.036 174.700 -0.013 0.000 1.037 315 T CA 1.986 64.074 62.100 -0.021 0.000 1.144 315 T CB -0.515 68.346 68.868 -0.013 0.000 0.864 315 T HN 0.653 nan 8.240 nan 0.000 0.444 316 A N 1.460 124.263 122.820 -0.027 0.000 1.877 316 A HA 0.024 4.342 4.320 -0.005 0.000 0.216 316 A C 2.348 179.928 177.584 -0.007 0.000 1.186 316 A CA 1.137 53.166 52.037 -0.014 0.000 0.620 316 A CB -0.787 18.194 19.000 -0.031 0.000 0.822 316 A HN 0.462 nan 8.150 nan 0.000 0.443 317 L N -0.899 120.286 121.223 -0.062 0.000 2.093 317 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 317 L C 2.488 179.421 176.870 0.105 0.000 1.085 317 L CA 1.650 56.466 54.840 -0.040 0.000 0.755 317 L CB -0.868 41.011 42.059 -0.301 0.000 0.904 317 L HN 0.497 nan 8.230 nan 0.000 0.435 318 E N 0.261 120.499 120.200 0.063 0.000 2.110 318 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 318 E C 1.869 178.528 176.600 0.099 0.000 0.988 318 E CA 1.030 57.498 56.400 0.112 0.000 0.804 318 E CB -0.168 29.572 29.700 0.067 0.000 0.745 318 E HN 0.484 nan 8.360 nan 0.000 0.458 319 G N 0.777 109.619 108.800 0.070 0.000 3.262 319 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.228 319 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.228 319 G C 0.059 175.001 174.900 0.070 0.000 1.197 319 G CA -0.129 45.006 45.100 0.059 0.000 0.819 319 G HN 0.199 nan 8.290 nan 0.000 0.531 320 Q N -0.795 119.066 119.800 0.102 0.000 2.501 320 Q HA 0.613 4.950 4.340 -0.005 0.000 0.288 320 Q C -1.393 174.675 176.000 0.113 0.000 1.051 320 Q CA -1.075 54.793 55.803 0.108 0.000 0.788 320 Q CB 1.135 29.959 28.738 0.143 0.000 1.469 320 Q HN -0.010 nan 8.270 nan 0.000 0.416 321 L N 2.182 123.444 121.223 0.065 0.000 2.380 321 L HA 0.242 4.579 4.340 -0.005 0.000 0.273 321 L C 0.535 177.465 176.870 0.101 0.000 1.138 321 L CA -0.466 54.345 54.840 -0.048 0.000 0.832 321 L CB 0.402 42.405 42.059 -0.093 0.000 1.124 321 L HN 0.756 nan 8.230 nan 0.000 0.454 322 W N 2.131 123.486 121.300 0.091 0.000 3.239 322 W HA 0.655 5.312 4.660 -0.004 0.000 0.348 322 W C -0.126 176.461 176.519 0.113 0.000 1.183 322 W CA -0.111 57.278 57.345 0.073 0.000 1.819 322 W CB -0.256 29.196 29.460 -0.012 0.000 1.091 322 W HN 0.521 nan 8.180 nan 0.000 0.629 323 A N 0.000 122.827 122.820 0.012 0.000 2.254 323 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 323 A CA 0.000 52.072 52.037 0.058 0.000 0.836 323 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486