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 1xdy_1_I DATA FIRST_RESID 19 DATA SEQUENCE ALEFSKPAAW QNNLPLTPAD KVSGYNNFYE FGLDKADPAA NAGSLKTDPW DATA SEQUENCE TLKISGEVAK PLTLDHDDLT RRFPLEERIY RMRCVEAWSM VVPWIGFPLH DATA SEQUENCE KLLALAEPTS NAKYVAFETI YAPEQMPGQQ DRFIGGGLKY PYVEGLRLDE DATA SEQUENCE AMHPLTLMTV GVYGKALPPQ NGAPVRLIVP WKYGFKGIKS IVSIKLTRER DATA SEQUENCE PPTTWNLAAP DEYGFYANVN PYVDHPRWSQ ATERFIGSGX XXXXQRQPTL DATA SEQUENCE LFNGYADQVA SLYRGLD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.663 177.584 0.131 0.000 1.274 19 A CA 0.000 52.108 52.037 0.119 0.000 0.836 19 A CB 0.000 19.079 19.000 0.132 0.000 0.831 20 L N -0.398 120.942 121.223 0.195 0.000 2.235 20 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 20 L C 0.137 177.191 176.870 0.306 0.000 1.025 20 L CA -0.630 54.332 54.840 0.202 0.000 0.836 20 L CB 0.808 42.969 42.059 0.169 0.000 1.395 20 L HN 0.704 nan 8.230 nan 0.000 0.443 21 E N 0.623 120.962 120.200 0.232 0.000 2.175 21 E HA 0.663 5.013 4.350 -0.000 0.000 0.278 21 E C -1.572 175.193 176.600 0.275 0.000 0.969 21 E CA -0.333 56.157 56.400 0.149 0.000 0.796 21 E CB 1.648 31.380 29.700 0.053 0.000 1.104 21 E HN 0.475 nan 8.360 nan 0.000 0.395 22 F N -0.862 119.114 119.950 0.043 0.000 2.703 22 F HA 0.485 5.012 4.527 -0.000 0.000 0.308 22 F C -0.544 175.286 175.800 0.050 0.000 1.126 22 F CA -1.143 56.889 58.000 0.052 0.000 0.959 22 F CB 0.691 39.722 39.000 0.052 0.000 1.297 22 F HN 0.308 nan 8.300 nan 0.000 0.441 23 S N 0.472 116.290 115.700 0.197 0.000 2.738 23 S HA 0.659 5.129 4.470 -0.000 0.000 0.284 23 S C -0.819 173.920 174.600 0.231 0.000 1.146 23 S CA -1.068 57.200 58.200 0.113 0.000 0.997 23 S CB 1.622 64.886 63.200 0.107 0.000 1.081 23 S HN 0.714 nan 8.310 nan 0.000 0.553 24 K N 1.172 121.667 120.400 0.158 0.000 2.954 24 K HA 0.331 4.650 4.320 -0.000 0.000 0.171 24 K C -2.892 173.794 176.600 0.143 0.000 1.079 24 K CA -1.480 54.918 56.287 0.184 0.000 0.908 24 K CB 0.676 33.266 32.500 0.151 0.000 1.142 24 K HN 0.409 nan 8.250 nan 0.000 0.613 25 P HA -0.157 nan 4.420 nan 0.000 0.263 25 P C 0.598 177.913 177.300 0.024 0.000 1.168 25 P CA 0.300 63.467 63.100 0.113 0.000 0.759 25 P CB 0.795 32.629 31.700 0.223 0.000 0.782 26 A N 3.779 126.573 122.820 -0.043 0.000 2.015 26 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 26 A C 2.091 179.572 177.584 -0.173 0.000 1.163 26 A CA 1.761 53.755 52.037 -0.072 0.000 0.646 26 A CB -1.171 17.791 19.000 -0.063 0.000 0.806 26 A HN 0.579 nan 8.150 nan 0.000 0.448 27 A N -1.026 121.566 122.820 -0.380 0.000 1.930 27 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 27 A C 1.581 178.765 177.584 -0.665 0.000 1.175 27 A CA 1.021 52.648 52.037 -0.685 0.000 0.627 27 A CB -0.745 17.569 19.000 -1.144 0.000 0.815 27 A HN 0.776 nan 8.150 nan 0.000 0.443 28 W N -0.736 120.620 121.300 0.094 0.000 3.305 28 W HA 0.506 5.166 4.660 -0.000 0.000 0.392 28 W C 0.471 177.025 176.519 0.059 0.000 1.121 28 W CA -0.595 56.807 57.345 0.096 0.000 1.909 28 W CB 0.262 29.749 29.460 0.044 0.000 1.065 28 W HN 0.154 nan 8.180 nan 0.000 0.714 29 Q N 2.321 122.205 119.800 0.139 0.000 2.333 29 Q HA 0.318 4.657 4.340 -0.000 0.000 0.267 29 Q C -0.363 175.681 176.000 0.073 0.000 1.012 29 Q CA -0.346 55.517 55.803 0.100 0.000 0.824 29 Q CB 1.063 29.839 28.738 0.062 0.000 1.290 29 Q HN 0.265 nan 8.270 nan 0.000 0.449 30 N N 0.435 119.181 118.700 0.076 0.000 3.344 30 N HA 0.406 5.145 4.740 -0.000 0.000 0.296 30 N C -0.973 174.562 175.510 0.042 0.000 1.571 30 N CA -0.763 52.322 53.050 0.057 0.000 0.844 30 N CB 0.563 39.100 38.487 0.082 0.000 1.718 30 N HN 0.289 nan 8.380 nan 0.000 0.589 31 N N -0.510 118.206 118.700 0.028 0.000 2.458 31 N HA 0.282 5.022 4.740 -0.000 0.000 0.274 31 N C -0.893 174.622 175.510 0.008 0.000 1.242 31 N CA -0.086 52.974 53.050 0.016 0.000 0.904 31 N CB 0.101 38.591 38.487 0.005 0.000 1.206 31 N HN 0.431 nan 8.380 nan 0.000 0.510 32 L N 2.222 123.457 121.223 0.019 0.000 2.326 32 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 32 L C -1.707 175.171 176.870 0.013 0.000 1.092 32 L CA -1.575 53.264 54.840 -0.001 0.000 0.810 32 L CB 0.582 42.656 42.059 0.024 0.000 1.153 32 L HN -0.111 nan 8.230 nan 0.000 0.439 33 P HA 0.086 nan 4.420 nan 0.000 0.267 33 P C -0.686 176.717 177.300 0.172 0.000 1.209 33 P CA 0.019 63.148 63.100 0.049 0.000 0.763 33 P CB 0.536 32.231 31.700 -0.009 0.000 0.816 34 L N 2.547 123.874 121.223 0.173 0.000 2.439 34 L HA 0.303 4.643 4.340 -0.000 0.000 0.261 34 L C 1.200 178.214 176.870 0.239 0.000 1.153 34 L CA -0.315 54.641 54.840 0.193 0.000 0.808 34 L CB 0.165 42.300 42.059 0.127 0.000 1.126 34 L HN 0.281 nan 8.230 nan 0.000 0.460 35 T N 2.771 117.429 114.554 0.173 0.000 2.771 35 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 35 T C -2.312 172.434 174.700 0.076 0.000 0.954 35 T CA -1.022 61.092 62.100 0.023 0.000 1.045 35 T CB 0.909 69.734 68.868 -0.071 0.000 0.917 35 T HN 0.385 nan 8.240 nan 0.000 0.484 36 P HA 0.013 nan 4.420 nan 0.000 0.263 36 P C 0.578 177.815 177.300 -0.105 0.000 1.175 36 P CA -0.019 63.051 63.100 -0.051 0.000 0.761 36 P CB 0.552 32.199 31.700 -0.088 0.000 0.794 37 A N 3.806 126.409 122.820 -0.362 0.000 1.978 37 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 37 A C 1.678 179.126 177.584 -0.228 0.000 1.170 37 A CA 2.186 53.912 52.037 -0.518 0.000 0.636 37 A CB -1.297 17.013 19.000 -1.150 0.000 0.810 37 A HN 0.657 nan 8.150 nan 0.000 0.448 38 D N -0.544 119.744 120.400 -0.187 0.000 2.219 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 38 D C 1.720 177.973 176.300 -0.077 0.000 0.970 38 D CA 1.400 55.330 54.000 -0.117 0.000 0.851 38 D CB -0.160 40.577 40.800 -0.106 0.000 0.943 38 D HN 0.479 nan 8.370 nan 0.000 0.488 39 K N 0.252 120.599 120.400 -0.087 0.000 2.137 39 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 39 K C 2.022 178.613 176.600 -0.015 0.000 1.052 39 K CA 0.454 56.693 56.287 -0.080 0.000 0.961 39 K CB 0.076 32.472 32.500 -0.172 0.000 0.741 39 K HN 0.034 nan 8.250 nan 0.000 0.452 40 V N 1.092 121.003 119.914 -0.004 0.000 2.720 40 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 40 V C 1.310 177.443 176.094 0.064 0.000 1.082 40 V CA 1.662 63.987 62.300 0.043 0.000 1.101 40 V CB -0.065 31.778 31.823 0.033 0.000 0.693 40 V HN 0.195 nan 8.190 nan 0.000 0.479 41 S N -0.924 114.795 115.700 0.032 0.000 2.730 41 S HA 0.337 4.807 4.470 -0.000 0.000 0.244 41 S C 1.300 175.917 174.600 0.028 0.000 1.022 41 S CA 0.473 58.695 58.200 0.036 0.000 1.014 41 S CB 1.132 64.339 63.200 0.012 0.000 0.963 41 S HN 0.604 nan 8.310 nan 0.000 0.540 42 G N 0.018 108.839 108.800 0.035 0.000 3.651 42 G HA2 0.266 4.226 3.960 -0.000 0.000 0.267 42 G HA3 0.266 4.226 3.960 -0.000 0.000 0.267 42 G C -0.392 174.558 174.900 0.085 0.000 1.009 42 G CA -0.063 45.058 45.100 0.034 0.000 0.866 42 G HN 0.426 nan 8.290 nan 0.000 0.488 43 Y N 1.746 121.992 120.300 -0.090 0.000 2.563 43 Y HA 0.451 5.001 4.550 -0.000 0.000 0.351 43 Y C -0.884 174.953 175.900 -0.103 0.000 1.087 43 Y CA -0.996 57.003 58.100 -0.169 0.000 1.272 43 Y CB 0.381 38.657 38.460 -0.307 0.000 1.095 43 Y HN 0.107 nan 8.280 nan 0.000 0.620 44 N N 1.754 120.406 118.700 -0.081 0.000 2.453 44 N HA 0.463 5.203 4.740 -0.000 0.000 0.290 44 N C -1.655 173.926 175.510 0.118 0.000 1.250 44 N CA -1.119 51.972 53.050 0.070 0.000 0.815 44 N CB 0.894 39.467 38.487 0.143 0.000 1.381 44 N HN 0.293 nan 8.380 nan 0.000 0.510 45 N N 0.539 119.386 118.700 0.245 0.000 2.573 45 N HA 0.376 5.116 4.740 -0.000 0.000 0.262 45 N C -1.775 173.965 175.510 0.383 0.000 1.029 45 N CA -0.300 52.957 53.050 0.344 0.000 0.882 45 N CB 0.685 39.347 38.487 0.291 0.000 1.204 45 N HN 0.526 nan 8.380 nan 0.000 0.519 46 F N 2.983 123.148 119.950 0.359 0.000 2.946 46 F HA 0.121 4.648 4.527 -0.000 0.000 0.375 46 F C -0.158 175.944 175.800 0.504 0.000 1.320 46 F CA -0.620 57.590 58.000 0.350 0.000 1.181 46 F CB 0.392 39.571 39.000 0.298 0.000 2.051 46 F HN 0.375 nan 8.300 nan 0.000 0.622 47 Y N 0.968 121.565 120.300 0.495 0.000 2.228 47 Y HA -0.253 4.297 4.550 -0.000 0.000 0.285 47 Y C 1.936 177.933 175.900 0.161 0.000 1.178 47 Y CA 1.466 59.763 58.100 0.329 0.000 1.202 47 Y CB -0.659 38.029 38.460 0.380 0.000 0.974 47 Y HN 0.487 nan 8.280 nan 0.000 0.527 48 E N -1.144 119.200 120.200 0.240 0.000 2.273 48 E HA -0.173 4.176 4.350 -0.000 0.000 0.198 48 E C 0.783 176.924 176.600 -0.766 0.000 1.002 48 E CA 1.220 57.367 56.400 -0.421 0.000 0.828 48 E CB -0.420 28.908 29.700 -0.621 0.000 0.747 48 E HN 0.470 nan 8.360 nan 0.000 0.491 49 F N -1.006 118.812 119.950 -0.219 0.000 2.735 49 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 49 F C 0.659 176.410 175.800 -0.082 0.000 1.112 49 F CA 0.095 57.978 58.000 -0.195 0.000 1.235 49 F CB 1.276 40.110 39.000 -0.277 0.000 1.027 49 F HN -0.023 nan 8.300 nan 0.000 0.528 50 G N -0.134 108.704 108.800 0.063 0.000 2.362 50 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.656 50 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.656 50 G C -0.290 174.566 174.900 -0.072 0.000 1.376 50 G CA -0.883 44.218 45.100 0.002 0.000 0.971 50 G HN 0.061 nan 8.290 nan 0.000 0.636 51 L N -0.084 121.010 121.223 -0.214 0.000 2.298 51 L HA 0.192 4.531 4.340 -0.000 0.000 0.209 51 L C 0.901 177.650 176.870 -0.202 0.000 1.084 51 L CA 0.228 54.820 54.840 -0.414 0.000 0.816 51 L CB -0.128 41.626 42.059 -0.508 0.000 0.967 51 L HN 0.546 nan 8.230 nan 0.000 0.460 52 D N 0.170 120.506 120.400 -0.107 0.000 2.357 52 D HA -0.000 4.640 4.640 -0.000 0.000 0.242 52 D C 0.911 177.159 176.300 -0.087 0.000 1.153 52 D CA -0.100 53.851 54.000 -0.080 0.000 0.918 52 D CB 0.914 41.683 40.800 -0.051 0.000 1.181 52 D HN -0.157 nan 8.370 nan 0.000 0.435 53 K N 0.704 120.999 120.400 -0.176 0.000 2.209 53 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 53 K C 1.415 177.915 176.600 -0.166 0.000 1.048 53 K CA 0.603 56.700 56.287 -0.317 0.000 0.940 53 K CB -0.193 31.882 32.500 -0.708 0.000 0.729 53 K HN 0.429 nan 8.250 nan 0.000 0.451 54 A N 0.963 123.732 122.820 -0.086 0.000 2.238 54 A HA -0.022 4.298 4.320 -0.000 0.000 0.210 54 A C 1.334 178.913 177.584 -0.008 0.000 1.179 54 A CA 0.460 52.478 52.037 -0.033 0.000 0.827 54 A CB 0.053 19.041 19.000 -0.020 0.000 0.856 54 A HN 0.086 nan 8.150 nan 0.000 0.488 55 D N 0.785 121.187 120.400 0.003 0.000 2.117 55 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 55 D C -0.603 175.727 176.300 0.050 0.000 0.982 55 D CA 1.352 55.369 54.000 0.030 0.000 0.828 55 D CB -1.439 39.383 40.800 0.036 0.000 0.967 55 D HN 0.288 nan 8.370 nan 0.000 0.464 56 P HA -0.059 nan 4.420 nan 0.000 0.217 56 P C 1.202 178.470 177.300 -0.053 0.000 1.150 56 P CA 1.692 64.822 63.100 0.049 0.000 0.832 56 P CB -0.028 31.795 31.700 0.205 0.000 0.787 57 A N -0.347 122.466 122.820 -0.012 0.000 2.015 57 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 57 A C 2.186 179.744 177.584 -0.043 0.000 1.163 57 A CA 1.871 53.891 52.037 -0.028 0.000 0.646 57 A CB -1.339 17.657 19.000 -0.008 0.000 0.806 57 A HN 0.216 nan 8.150 nan 0.000 0.448 58 A N -0.826 121.976 122.820 -0.030 0.000 2.044 58 A HA 0.071 4.391 4.320 -0.000 0.000 0.213 58 A C 1.611 179.182 177.584 -0.023 0.000 1.169 58 A CA 0.965 52.989 52.037 -0.022 0.000 0.724 58 A CB -0.042 18.955 19.000 -0.006 0.000 0.840 58 A HN 0.495 nan 8.150 nan 0.000 0.463 59 N N -0.554 118.129 118.700 -0.028 0.000 2.210 59 N HA 0.150 4.890 4.740 -0.000 0.000 0.203 59 N C 1.533 176.994 175.510 -0.082 0.000 1.175 59 N CA 0.853 53.914 53.050 0.019 0.000 0.894 59 N CB 0.183 38.753 38.487 0.137 0.000 1.041 59 N HN 0.353 nan 8.380 nan 0.000 0.506 60 A N 1.043 123.595 122.820 -0.446 0.000 2.019 60 A HA 0.044 4.363 4.320 -0.000 0.000 0.219 60 A C 2.254 179.598 177.584 -0.401 0.000 1.164 60 A CA 1.650 53.081 52.037 -1.009 0.000 0.644 60 A CB -1.015 17.463 19.000 -0.871 0.000 0.805 60 A HN 0.283 nan 8.150 nan 0.000 0.449 61 G N 0.386 109.077 108.800 -0.183 0.000 2.485 61 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 61 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 61 G C 1.724 176.614 174.900 -0.018 0.000 1.115 61 G CA 1.531 46.586 45.100 -0.075 0.000 0.751 61 G HN 0.916 nan 8.290 nan 0.000 0.567 62 S N -0.587 115.125 115.700 0.020 0.000 2.603 62 S HA 0.216 4.686 4.470 -0.000 0.000 0.229 62 S C 0.902 175.565 174.600 0.105 0.000 0.972 62 S CA -0.215 58.024 58.200 0.065 0.000 0.935 62 S CB -0.006 63.244 63.200 0.082 0.000 0.769 62 S HN 0.142 nan 8.310 nan 0.000 0.536 63 L N 2.354 123.652 121.223 0.125 0.000 2.276 63 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 63 L C -0.349 176.610 176.870 0.149 0.000 1.061 63 L CA 0.016 54.970 54.840 0.190 0.000 0.807 63 L CB 1.081 43.316 42.059 0.293 0.000 1.177 63 L HN 0.160 nan 8.230 nan 0.000 0.429 64 K N 3.284 123.779 120.400 0.157 0.000 2.273 64 K HA 0.144 4.463 4.320 -0.000 0.000 0.287 64 K C 1.017 177.771 176.600 0.256 0.000 1.089 64 K CA -0.011 56.360 56.287 0.139 0.000 0.909 64 K CB 0.869 33.422 32.500 0.090 0.000 1.123 64 K HN 0.718 nan 8.250 nan 0.000 0.473 65 T N -1.125 113.549 114.554 0.201 0.000 3.044 65 T HA -0.067 4.282 4.350 -0.000 0.000 0.255 65 T C 1.273 176.034 174.700 0.102 0.000 1.073 65 T CA 0.247 62.499 62.100 0.254 0.000 1.125 65 T CB 0.156 69.044 68.868 0.034 0.000 0.908 65 T HN 0.392 nan 8.240 nan 0.000 0.480 66 D N 2.877 123.203 120.400 -0.122 0.000 2.119 66 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 66 D C -1.654 174.590 176.300 -0.093 0.000 0.987 66 D CA 0.707 54.469 54.000 -0.398 0.000 0.858 66 D CB -0.991 39.657 40.800 -0.253 0.000 1.008 66 D HN 0.242 nan 8.370 nan 0.000 0.450 67 P HA 0.022 nan 4.420 nan 0.000 0.264 67 P C -0.846 176.582 177.300 0.214 0.000 1.229 67 P CA 0.346 63.508 63.100 0.103 0.000 0.780 67 P CB -0.009 31.723 31.700 0.054 0.000 0.808 68 W N 3.287 124.632 121.300 0.075 0.000 3.033 68 W HA 0.439 5.099 4.660 -0.000 0.000 0.336 68 W C -1.267 175.322 176.519 0.116 0.000 1.173 68 W CA -0.469 56.943 57.345 0.111 0.000 1.185 68 W CB 2.538 32.104 29.460 0.177 0.000 1.425 68 W HN 0.030 nan 8.180 nan 0.000 0.536 69 T N 5.225 119.728 114.554 -0.084 0.000 2.965 69 T HA 0.337 4.687 4.350 -0.000 0.000 0.306 69 T C -0.956 173.811 174.700 0.111 0.000 0.991 69 T CA -0.453 61.684 62.100 0.062 0.000 1.001 69 T CB 0.988 69.836 68.868 -0.033 0.000 0.984 69 T HN 0.342 nan 8.240 nan 0.000 0.446 70 L N 3.932 125.334 121.223 0.298 0.000 2.276 70 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 70 L C -0.165 176.812 176.870 0.177 0.000 1.024 70 L CA -0.704 54.316 54.840 0.298 0.000 0.826 70 L CB 0.826 43.108 42.059 0.373 0.000 1.211 70 L HN 0.457 nan 8.230 nan 0.000 0.422 71 K N 5.220 125.692 120.400 0.120 0.000 2.159 71 K HA 0.505 4.825 4.320 -0.000 0.000 0.266 71 K C -0.986 175.651 176.600 0.062 0.000 0.975 71 K CA -0.699 55.636 56.287 0.080 0.000 0.865 71 K CB 1.248 33.778 32.500 0.051 0.000 1.087 71 K HN 0.473 nan 8.250 nan 0.000 0.446 72 I N 4.118 124.720 120.570 0.054 0.000 2.355 72 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 72 I C 0.039 176.169 176.117 0.022 0.000 0.999 72 I CA -0.111 61.208 61.300 0.031 0.000 1.163 72 I CB 0.608 38.638 38.000 0.050 0.000 1.316 72 I HN 0.829 nan 8.210 nan 0.000 0.454 73 S N 3.834 119.538 115.700 0.005 0.000 2.973 73 S HA 0.979 5.449 4.470 -0.000 0.000 0.317 73 S C 0.109 174.711 174.600 0.003 0.000 1.196 73 S CA -0.117 58.088 58.200 0.009 0.000 0.894 73 S CB 1.967 65.173 63.200 0.010 0.000 1.292 73 S HN 1.187 nan 8.310 nan 0.000 0.614 74 G N 1.012 109.817 108.800 0.008 0.000 2.503 74 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.235 74 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.235 74 G C -0.401 174.508 174.900 0.016 0.000 1.179 74 G CA 0.235 45.341 45.100 0.011 0.000 0.944 74 G HN 1.031 nan 8.290 nan 0.000 0.580 75 E N 0.460 120.673 120.200 0.022 0.000 2.467 75 E HA 0.508 4.858 4.350 -0.000 0.000 0.321 75 E C 0.086 176.701 176.600 0.026 0.000 1.388 75 E CA 0.160 56.576 56.400 0.027 0.000 1.508 75 E CB -0.146 29.576 29.700 0.036 0.000 1.250 75 E HN 0.634 nan 8.360 nan 0.000 0.500 76 V N 0.905 120.833 119.914 0.023 0.000 2.914 76 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 76 V C 0.823 176.931 176.094 0.024 0.000 1.084 76 V CA -0.048 62.266 62.300 0.024 0.000 0.963 76 V CB 1.926 33.763 31.823 0.024 0.000 1.025 76 V HN 0.448 nan 8.190 nan 0.000 0.432 77 A N 2.615 125.451 122.820 0.026 0.000 1.911 77 A HA 0.216 4.536 4.320 -0.000 0.000 0.212 77 A C 0.970 178.568 177.584 0.024 0.000 1.189 77 A CA 0.679 52.730 52.037 0.023 0.000 0.639 77 A CB 0.107 19.121 19.000 0.024 0.000 0.839 77 A HN 0.677 nan 8.150 nan 0.000 0.449 78 K N 1.351 121.768 120.400 0.028 0.000 2.606 78 K HA 0.267 4.587 4.320 -0.000 0.000 0.196 78 K C -2.937 173.682 176.600 0.033 0.000 1.048 78 K CA -1.962 54.342 56.287 0.029 0.000 1.017 78 K CB 1.320 33.838 32.500 0.031 0.000 1.413 78 K HN 0.275 nan 8.250 nan 0.000 0.568 79 P HA 0.003 nan 4.420 nan 0.000 0.265 79 P C -0.497 176.825 177.300 0.036 0.000 1.193 79 P CA 0.065 63.184 63.100 0.031 0.000 0.765 79 P CB 0.712 32.426 31.700 0.025 0.000 0.823 80 L N -0.346 120.905 121.223 0.045 0.000 2.301 80 L HA 0.944 5.284 4.340 -0.000 0.000 0.249 80 L C -0.601 176.305 176.870 0.061 0.000 1.069 80 L CA -0.875 53.995 54.840 0.050 0.000 0.865 80 L CB 1.872 43.966 42.059 0.058 0.000 1.467 80 L HN 0.299 nan 8.230 nan 0.000 0.419 81 T N 0.614 115.207 114.554 0.065 0.000 3.071 81 T HA 0.666 5.016 4.350 -0.000 0.000 0.311 81 T C -1.332 173.424 174.700 0.092 0.000 1.042 81 T CA -0.288 61.861 62.100 0.080 0.000 1.028 81 T CB 1.084 69.990 68.868 0.064 0.000 1.068 81 T HN 0.482 nan 8.240 nan 0.000 0.451 82 L N 4.637 125.937 121.223 0.130 0.000 2.375 82 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 82 L C 0.487 177.461 176.870 0.173 0.000 1.058 82 L CA -0.285 54.638 54.840 0.137 0.000 0.803 82 L CB 1.574 43.737 42.059 0.174 0.000 1.212 82 L HN 0.864 nan 8.230 nan 0.000 0.451 83 D N -2.235 118.260 120.400 0.158 0.000 2.592 83 D HA 0.198 4.838 4.640 -0.000 0.000 0.259 83 D C 0.950 177.398 176.300 0.247 0.000 1.144 83 D CA -0.318 53.807 54.000 0.209 0.000 1.080 83 D CB 0.308 41.201 40.800 0.155 0.000 1.225 83 D HN 0.532 nan 8.370 nan 0.000 0.619 84 H N -0.909 118.276 119.070 0.192 0.000 2.352 84 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 84 H C 0.926 176.313 175.328 0.098 0.000 1.097 84 H CA 2.234 58.376 56.048 0.156 0.000 1.311 84 H CB -0.001 29.855 29.762 0.157 0.000 1.377 84 H HN 0.389 nan 8.280 nan 0.000 0.504 85 D N -0.141 120.300 120.400 0.068 0.000 2.144 85 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 85 D C 1.554 177.830 176.300 -0.041 0.000 0.978 85 D CA 1.172 55.163 54.000 -0.015 0.000 0.833 85 D CB -0.151 40.673 40.800 0.040 0.000 0.961 85 D HN 0.473 nan 8.370 nan 0.000 0.470 86 D N 1.009 121.405 120.400 -0.006 0.000 2.133 86 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 86 D C 2.394 178.683 176.300 -0.019 0.000 0.997 86 D CA 0.418 54.398 54.000 -0.033 0.000 0.840 86 D CB -0.486 40.320 40.800 0.010 0.000 0.947 86 D HN 0.242 nan 8.370 nan 0.000 0.452 87 L N 0.242 121.485 121.223 0.033 0.000 2.034 87 L HA -0.216 4.123 4.340 -0.000 0.000 0.217 87 L C 2.129 179.078 176.870 0.132 0.000 1.077 87 L CA 1.921 56.830 54.840 0.114 0.000 0.769 87 L CB -1.106 40.962 42.059 0.016 0.000 0.890 87 L HN 0.191 nan 8.230 nan 0.000 0.435 88 T N -4.150 110.412 114.554 0.013 0.000 3.186 88 T HA 0.188 4.538 4.350 -0.000 0.000 0.257 88 T C 1.360 176.072 174.700 0.020 0.000 1.029 88 T CA -0.236 61.890 62.100 0.043 0.000 0.916 88 T CB 0.519 69.385 68.868 -0.004 0.000 1.041 88 T HN 0.257 nan 8.240 nan 0.000 0.562 89 R N -0.653 119.827 120.500 -0.034 0.000 2.702 89 R HA 0.378 4.718 4.340 -0.000 0.000 0.223 89 R C 2.031 178.223 176.300 -0.180 0.000 0.953 89 R CA -0.221 55.836 56.100 -0.072 0.000 1.068 89 R CB 0.222 30.486 30.300 -0.060 0.000 1.600 89 R HN 0.083 nan 8.270 nan 0.000 0.602 90 R N -0.155 120.158 120.500 -0.312 0.000 2.152 90 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 90 R C -0.623 175.075 176.300 -1.004 0.000 1.117 90 R CA 1.411 57.109 56.100 -0.669 0.000 0.981 90 R CB 0.061 29.848 30.300 -0.855 0.000 0.870 90 R HN -0.024 nan 8.270 nan 0.000 0.451 91 F N -0.352 119.405 119.950 -0.322 0.000 2.588 91 F HA 0.455 4.982 4.527 -0.000 0.000 0.314 91 F C -2.061 173.653 175.800 -0.144 0.000 1.069 91 F CA -3.071 54.745 58.000 -0.306 0.000 0.931 91 F CB 1.535 40.157 39.000 -0.629 0.000 1.260 91 F HN -0.151 nan 8.300 nan 0.000 0.465 92 P HA 0.169 nan 4.420 nan 0.000 0.271 92 P C -0.946 176.477 177.300 0.205 0.000 1.226 92 P CA -0.096 63.090 63.100 0.143 0.000 0.765 92 P CB 0.922 32.699 31.700 0.128 0.000 0.835 93 L N 3.664 125.014 121.223 0.212 0.000 2.350 93 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 93 L C 1.065 178.082 176.870 0.244 0.000 1.099 93 L CA 0.351 55.336 54.840 0.243 0.000 0.808 93 L CB 0.180 42.385 42.059 0.244 0.000 1.149 93 L HN 0.422 nan 8.230 nan 0.000 0.442 94 E N 1.091 121.401 120.200 0.183 0.000 2.369 94 E HA 0.448 4.798 4.350 -0.000 0.000 0.270 94 E C -1.241 175.400 176.600 0.068 0.000 0.909 94 E CA -0.879 55.633 56.400 0.185 0.000 0.775 94 E CB 2.463 32.266 29.700 0.171 0.000 1.270 94 E HN 0.484 nan 8.360 nan 0.000 0.445 95 E N 1.826 122.096 120.200 0.117 0.000 2.175 95 E HA 0.381 4.730 4.350 -0.000 0.000 0.278 95 E C -1.045 175.548 176.600 -0.011 0.000 0.969 95 E CA -0.600 55.777 56.400 -0.038 0.000 0.796 95 E CB 0.940 30.665 29.700 0.042 0.000 1.104 95 E HN 0.319 nan 8.360 nan 0.000 0.395 96 R N 4.058 124.453 120.500 -0.174 0.000 2.538 96 R HA 0.414 4.754 4.340 -0.000 0.000 0.292 96 R C -0.726 175.396 176.300 -0.296 0.000 1.008 96 R CA -0.508 55.432 56.100 -0.267 0.000 0.896 96 R CB 1.598 31.404 30.300 -0.823 0.000 1.187 96 R HN 0.534 nan 8.270 nan 0.000 0.440 97 I N 4.451 124.992 120.570 -0.049 0.000 2.287 97 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 97 I C -0.500 175.785 176.117 0.279 0.000 1.069 97 I CA -0.120 61.194 61.300 0.024 0.000 1.237 97 I CB 0.189 38.227 38.000 0.063 0.000 1.418 97 I HN 0.454 nan 8.210 nan 0.000 0.481 98 Y N 5.723 126.142 120.300 0.199 0.000 2.446 98 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 98 Y C 0.480 176.547 175.900 0.278 0.000 1.055 98 Y CA -1.487 56.791 58.100 0.297 0.000 1.101 98 Y CB 1.804 40.431 38.460 0.279 0.000 1.221 98 Y HN 0.489 nan 8.280 nan 0.000 0.460 99 R N 2.709 123.502 120.500 0.489 0.000 2.500 99 R HA 0.477 4.817 4.340 -0.000 0.000 0.275 99 R C -1.021 175.460 176.300 0.301 0.000 1.051 99 R CA -0.609 55.695 56.100 0.340 0.000 1.088 99 R CB 1.376 31.829 30.300 0.256 0.000 1.063 99 R HN 0.562 nan 8.270 nan 0.000 0.511 100 M N 2.536 122.282 119.600 0.244 0.000 2.151 100 M HA 0.253 4.733 4.480 -0.000 0.000 0.290 100 M C -1.417 174.899 176.300 0.026 0.000 0.965 100 M CA -0.944 54.446 55.300 0.151 0.000 0.930 100 M CB 1.739 34.504 32.600 0.274 0.000 1.560 100 M HN 0.726 nan 8.290 nan 0.000 0.438 101 R N 3.893 124.347 120.500 -0.077 0.000 2.288 101 R HA 0.429 4.769 4.340 -0.000 0.000 0.326 101 R C -1.005 175.157 176.300 -0.231 0.000 0.959 101 R CA -0.188 55.832 56.100 -0.133 0.000 0.834 101 R CB 0.523 30.790 30.300 -0.056 0.000 1.157 101 R HN 0.810 nan 8.270 nan 0.000 0.470 102 C N 3.778 122.735 119.300 -0.572 0.000 2.520 102 C HA 0.239 4.699 4.460 -0.000 0.000 0.376 102 C C 1.979 176.831 174.990 -0.229 0.000 1.268 102 C CA -0.504 58.169 59.018 -0.576 0.000 2.414 102 C CB 0.646 27.650 27.740 -1.228 0.000 2.521 102 C HN 0.827 nan 8.230 nan 0.000 0.618 103 V N 2.972 122.834 119.914 -0.087 0.000 2.759 103 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 103 V C 2.094 178.229 176.094 0.069 0.000 1.080 103 V CA 2.281 64.503 62.300 -0.131 0.000 1.101 103 V CB -0.679 31.137 31.823 -0.010 0.000 0.698 103 V HN 0.978 nan 8.190 nan 0.000 0.477 104 E N 0.483 120.629 120.200 -0.090 0.000 2.516 104 E HA 0.238 4.588 4.350 -0.000 0.000 0.199 104 E C 0.991 177.369 176.600 -0.370 0.000 1.069 104 E CA 0.536 56.751 56.400 -0.309 0.000 0.876 104 E CB -0.195 29.412 29.700 -0.155 0.000 0.843 104 E HN 0.696 nan 8.360 nan 0.000 0.530 105 A N 0.914 123.619 122.820 -0.192 0.000 3.115 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.263 105 A C -0.359 177.256 177.584 0.053 0.000 1.391 105 A CA 0.856 52.850 52.037 -0.071 0.000 0.778 105 A CB -2.380 16.565 19.000 -0.091 0.000 1.034 105 A HN 0.511 nan 8.150 nan 0.000 0.551 106 W N -0.810 120.508 121.300 0.031 0.000 3.032 106 W HA 0.763 5.423 4.660 -0.000 0.000 0.335 106 W C -0.232 176.341 176.519 0.091 0.000 1.154 106 W CA -0.255 57.118 57.345 0.046 0.000 1.204 106 W CB 1.034 30.526 29.460 0.052 0.000 1.416 106 W HN 1.076 nan 8.180 nan 0.000 0.521 107 S N 2.214 118.157 115.700 0.404 0.000 2.661 107 S HA 0.879 5.349 4.470 -0.000 0.000 0.285 107 S C -0.869 173.953 174.600 0.369 0.000 1.138 107 S CA -0.968 57.411 58.200 0.298 0.000 0.855 107 S CB 2.760 66.113 63.200 0.254 0.000 1.136 107 S HN 0.617 nan 8.310 nan 0.000 0.484 108 M N 0.464 120.269 119.600 0.342 0.000 2.716 108 M HA 0.595 5.074 4.480 -0.000 0.000 0.278 108 M C -1.752 174.772 176.300 0.374 0.000 1.281 108 M CA -0.876 54.590 55.300 0.275 0.000 0.814 108 M CB 2.504 35.233 32.600 0.216 0.000 1.719 108 M HN 0.488 nan 8.290 nan 0.000 0.457 109 V N 1.927 122.037 119.914 0.326 0.000 2.443 109 V HA 0.575 4.695 4.120 -0.000 0.000 0.293 109 V C -1.100 175.006 176.094 0.019 0.000 1.021 109 V CA -0.654 61.785 62.300 0.231 0.000 0.848 109 V CB 1.807 33.790 31.823 0.265 0.000 0.998 109 V HN 0.588 nan 8.190 nan 0.000 0.424 110 V N 7.224 127.057 119.914 -0.136 0.000 2.588 110 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 110 V C -2.353 173.294 176.094 -0.745 0.000 1.042 110 V CA -1.825 60.124 62.300 -0.584 0.000 0.877 110 V CB 2.828 34.010 31.823 -1.068 0.000 0.996 110 V HN 0.703 nan 8.190 nan 0.000 0.425 111 P HA 0.171 nan 4.420 nan 0.000 0.241 111 P C -0.559 176.372 177.300 -0.616 0.000 1.780 111 P CA -0.340 62.391 63.100 -0.616 0.000 1.111 111 P CB -0.006 31.314 31.700 -0.632 0.000 1.852 112 W N 3.135 124.233 121.300 -0.338 0.000 1.975 112 W HA 0.356 5.016 4.660 -0.000 0.000 0.359 112 W C 0.815 177.112 176.519 -0.370 0.000 1.363 112 W CA -0.268 56.882 57.345 -0.325 0.000 1.376 112 W CB 0.359 29.626 29.460 -0.321 0.000 1.231 112 W HN 0.128 nan 8.180 nan 0.000 0.641 113 I N 1.277 121.819 120.570 -0.046 0.000 2.610 113 I HA 0.670 4.840 4.170 -0.000 0.000 0.289 113 I C 0.260 176.308 176.117 -0.115 0.000 1.163 113 I CA -0.470 60.716 61.300 -0.190 0.000 1.044 113 I CB 1.603 39.371 38.000 -0.387 0.000 1.251 113 I HN 0.601 nan 8.210 nan 0.000 0.424 114 G N 4.854 113.595 108.800 -0.099 0.000 2.325 114 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 114 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 114 G C -1.934 172.950 174.900 -0.026 0.000 1.274 114 G CA -0.726 44.311 45.100 -0.105 0.000 0.857 114 G HN 0.497 nan 8.290 nan 0.000 0.499 115 F N -0.619 119.259 119.950 -0.120 0.000 2.532 115 F HA 0.816 5.343 4.527 -0.000 0.000 0.321 115 F C -2.437 173.211 175.800 -0.253 0.000 1.089 115 F CA -3.150 54.757 58.000 -0.156 0.000 0.926 115 F CB 1.892 40.799 39.000 -0.155 0.000 1.168 115 F HN 0.325 nan 8.300 nan 0.000 0.459 116 P HA -0.071 nan 4.420 nan 0.000 0.264 116 P C 0.735 177.807 177.300 -0.380 0.000 1.193 116 P CA -0.131 62.787 63.100 -0.303 0.000 0.763 116 P CB 1.455 32.971 31.700 -0.307 0.000 0.810 117 L N 5.093 126.155 121.223 -0.267 0.000 2.129 117 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 117 L C 2.433 179.234 176.870 -0.115 0.000 1.087 117 L CA 2.259 57.008 54.840 -0.151 0.000 0.757 117 L CB -1.812 40.231 42.059 -0.027 0.000 0.896 117 L HN 0.543 nan 8.230 nan 0.000 0.434 118 H N -1.691 117.392 119.070 0.022 0.000 2.457 118 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 118 H C 1.933 177.271 175.328 0.017 0.000 1.092 118 H CA 1.717 57.781 56.048 0.027 0.000 1.309 118 H CB -0.652 29.128 29.762 0.031 0.000 1.382 118 H HN 0.391 nan 8.280 nan 0.000 0.535 119 K N 0.228 120.458 120.400 -0.283 0.000 2.062 119 K HA -0.011 4.308 4.320 -0.000 0.000 0.205 119 K C 2.207 178.739 176.600 -0.114 0.000 1.051 119 K CA 1.121 57.347 56.287 -0.102 0.000 0.941 119 K CB -0.099 32.277 32.500 -0.206 0.000 0.719 119 K HN 0.310 nan 8.250 nan 0.000 0.440 120 L N 1.180 122.225 121.223 -0.296 0.000 2.056 120 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 120 L C 2.001 178.893 176.870 0.037 0.000 1.078 120 L CA 1.036 55.773 54.840 -0.171 0.000 0.749 120 L CB -0.026 41.962 42.059 -0.119 0.000 0.901 120 L HN 0.168 nan 8.230 nan 0.000 0.433 121 L N -0.575 120.669 121.223 0.034 0.000 2.141 121 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 121 L C 2.786 179.703 176.870 0.079 0.000 1.094 121 L CA 0.806 55.683 54.840 0.061 0.000 0.763 121 L CB -0.754 41.344 42.059 0.066 0.000 0.908 121 L HN 0.313 nan 8.230 nan 0.000 0.437 122 A N 0.361 123.240 122.820 0.098 0.000 1.908 122 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 122 A C 2.272 179.915 177.584 0.099 0.000 1.181 122 A CA 1.409 53.508 52.037 0.103 0.000 0.627 122 A CB -0.679 18.399 19.000 0.130 0.000 0.818 122 A HN 0.337 nan 8.150 nan 0.000 0.445 123 L N -0.893 120.406 121.223 0.126 0.000 2.042 123 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 123 L C 3.077 179.998 176.870 0.086 0.000 1.076 123 L CA 1.288 56.200 54.840 0.120 0.000 0.749 123 L CB -0.498 41.665 42.059 0.174 0.000 0.893 123 L HN 0.478 nan 8.230 nan 0.000 0.432 124 A N -0.926 121.944 122.820 0.083 0.000 2.015 124 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 124 A C 0.743 178.356 177.584 0.049 0.000 1.163 124 A CA 0.554 52.628 52.037 0.061 0.000 0.646 124 A CB -0.200 18.832 19.000 0.054 0.000 0.806 124 A HN 0.568 nan 8.150 nan 0.000 0.448 125 E N -0.725 119.507 120.200 0.052 0.000 2.442 125 E HA -0.117 4.233 4.350 -0.000 0.000 0.177 125 E C -2.491 174.131 176.600 0.036 0.000 1.505 125 E CA 0.288 56.715 56.400 0.043 0.000 0.662 125 E CB -1.586 28.137 29.700 0.038 0.000 1.117 125 E HN 0.565 nan 8.360 nan 0.000 0.375 126 P HA -0.075 nan 4.420 nan 0.000 0.268 126 P C 0.495 177.812 177.300 0.029 0.000 1.204 126 P CA 0.273 63.393 63.100 0.032 0.000 0.768 126 P CB 0.805 32.525 31.700 0.035 0.000 0.842 127 T N -1.110 113.461 114.554 0.027 0.000 2.754 127 T HA 0.083 4.433 4.350 -0.000 0.000 0.286 127 T C 1.556 176.271 174.700 0.025 0.000 0.997 127 T CA 0.157 62.272 62.100 0.025 0.000 0.982 127 T CB -0.160 68.723 68.868 0.024 0.000 1.027 127 T HN 0.410 nan 8.240 nan 0.000 0.529 128 S N 0.214 115.927 115.700 0.022 0.000 2.555 128 S HA -0.045 4.424 4.470 -0.000 0.000 0.230 128 S C 1.338 175.954 174.600 0.026 0.000 0.978 128 S CA 0.154 58.366 58.200 0.021 0.000 0.934 128 S CB -0.591 62.619 63.200 0.017 0.000 0.766 128 S HN 0.709 nan 8.310 nan 0.000 0.533 129 N N 1.933 120.651 118.700 0.031 0.000 2.422 129 N HA 0.262 5.002 4.740 -0.000 0.000 0.181 129 N C 0.461 176.003 175.510 0.053 0.000 1.080 129 N CA 0.588 53.661 53.050 0.039 0.000 0.893 129 N CB 0.047 38.555 38.487 0.034 0.000 0.973 129 N HN 0.572 nan 8.380 nan 0.000 0.456 130 A N 0.923 123.773 122.820 0.050 0.000 2.401 130 A HA 0.289 4.609 4.320 -0.000 0.000 0.259 130 A C 0.913 178.535 177.584 0.062 0.000 1.103 130 A CA 0.088 52.164 52.037 0.064 0.000 0.789 130 A CB 0.635 19.665 19.000 0.050 0.000 1.035 130 A HN 0.112 nan 8.150 nan 0.000 0.491 131 K N 0.420 120.881 120.400 0.101 0.000 2.567 131 K HA 0.177 4.496 4.320 -0.000 0.000 0.218 131 K C -1.183 175.289 176.600 -0.213 0.000 1.440 131 K CA 0.343 56.626 56.287 -0.007 0.000 0.995 131 K CB 0.700 33.249 32.500 0.081 0.000 1.186 131 K HN 0.735 nan 8.250 nan 0.000 0.593 132 Y N -0.334 120.017 120.300 0.084 0.000 2.609 132 Y HA 0.459 5.008 4.550 -0.000 0.000 0.342 132 Y C -0.540 175.419 175.900 0.099 0.000 1.058 132 Y CA -1.167 57.008 58.100 0.125 0.000 1.055 132 Y CB 1.907 40.436 38.460 0.115 0.000 1.292 132 Y HN -0.415 nan 8.280 nan 0.000 0.476 133 V N 1.578 121.666 119.914 0.291 0.000 2.531 133 V HA 0.821 4.941 4.120 -0.000 0.000 0.301 133 V C -0.725 175.461 176.094 0.153 0.000 1.034 133 V CA -0.906 61.465 62.300 0.118 0.000 0.865 133 V CB 1.443 33.301 31.823 0.058 0.000 0.995 133 V HN 0.842 nan 8.190 nan 0.000 0.424 134 A N 4.950 127.773 122.820 0.005 0.000 2.303 134 A HA 0.923 5.243 4.320 -0.000 0.000 0.320 134 A C -1.110 176.438 177.584 -0.059 0.000 1.192 134 A CA -0.291 51.806 52.037 0.101 0.000 0.821 134 A CB 0.556 19.610 19.000 0.091 0.000 1.188 134 A HN 0.577 nan 8.150 nan 0.000 0.492 135 F N 0.546 120.552 119.950 0.093 0.000 2.458 135 F HA 0.649 5.176 4.527 -0.000 0.000 0.330 135 F C 0.563 176.434 175.800 0.118 0.000 1.082 135 F CA -0.496 57.561 58.000 0.096 0.000 0.995 135 F CB 1.907 40.954 39.000 0.078 0.000 1.170 135 F HN 0.658 nan 8.300 nan 0.000 0.478 136 E N 0.810 121.186 120.200 0.293 0.000 2.275 136 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 136 E C -1.234 175.535 176.600 0.282 0.000 0.882 136 E CA -0.529 56.020 56.400 0.247 0.000 0.758 136 E CB 1.690 31.484 29.700 0.156 0.000 1.195 136 E HN 0.642 nan 8.360 nan 0.000 0.419 137 T N 3.217 117.961 114.554 0.318 0.000 2.816 137 T HA 0.253 4.603 4.350 -0.000 0.000 0.282 137 T C 0.588 175.483 174.700 0.325 0.000 0.993 137 T CA -0.431 61.879 62.100 0.349 0.000 0.994 137 T CB 0.509 69.608 68.868 0.386 0.000 1.025 137 T HN 0.502 nan 8.240 nan 0.000 0.529 138 I N 1.461 122.245 120.570 0.357 0.000 2.634 138 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 138 I C -0.836 175.433 176.117 0.254 0.000 1.124 138 I CA -0.460 60.977 61.300 0.229 0.000 1.417 138 I CB 0.363 38.458 38.000 0.159 0.000 1.396 138 I HN 0.642 nan 8.210 nan 0.000 0.571 139 Y N 7.433 127.753 120.300 0.034 0.000 2.721 139 Y HA 0.614 5.164 4.550 -0.000 0.000 0.328 139 Y C -0.348 175.528 175.900 -0.039 0.000 1.003 139 Y CA -0.728 57.378 58.100 0.011 0.000 1.275 139 Y CB 0.746 39.221 38.460 0.025 0.000 1.097 139 Y HN 0.604 nan 8.280 nan 0.000 0.514 140 A N 8.388 131.002 122.820 -0.344 0.000 3.159 140 A HA 0.353 4.673 4.320 -0.000 0.000 0.330 140 A C -2.111 175.202 177.584 -0.450 0.000 1.032 140 A CA -1.359 50.459 52.037 -0.366 0.000 0.841 140 A CB 0.157 19.057 19.000 -0.167 0.000 1.093 140 A HN 0.623 nan 8.150 nan 0.000 0.478 141 P HA -0.227 nan 4.420 nan 0.000 0.218 141 P C 0.670 177.787 177.300 -0.306 0.000 1.146 141 P CA 1.388 64.195 63.100 -0.488 0.000 0.813 141 P CB 0.339 31.737 31.700 -0.503 0.000 0.778 142 E N -0.806 119.243 120.200 -0.252 0.000 2.502 142 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 142 E C 1.698 178.222 176.600 -0.126 0.000 1.062 142 E CA 0.306 56.611 56.400 -0.159 0.000 0.867 142 E CB 0.014 29.640 29.700 -0.123 0.000 0.888 142 E HN 0.470 nan 8.360 nan 0.000 0.510 143 Q N -0.677 119.032 119.800 -0.152 0.000 2.211 143 Q HA 0.257 4.597 4.340 -0.000 0.000 0.242 143 Q C 0.066 175.987 176.000 -0.131 0.000 0.825 143 Q CA 0.065 55.821 55.803 -0.078 0.000 0.951 143 Q CB 1.019 29.744 28.738 -0.021 0.000 1.130 143 Q HN 0.138 nan 8.270 nan 0.000 0.496 144 M N 2.359 121.757 119.600 -0.337 0.000 2.018 144 M HA 0.252 4.732 4.480 -0.000 0.000 0.311 144 M C -2.016 173.998 176.300 -0.477 0.000 0.928 144 M CA -1.939 52.963 55.300 -0.663 0.000 0.911 144 M CB 1.684 33.717 32.600 -0.946 0.000 1.447 144 M HN -0.170 nan 8.290 nan 0.000 0.407 145 P HA -0.160 nan 4.420 nan 0.000 0.216 145 P C 1.253 178.417 177.300 -0.226 0.000 1.150 145 P CA 1.752 64.728 63.100 -0.207 0.000 0.843 145 P CB 0.077 31.714 31.700 -0.105 0.000 0.787 146 G N 0.091 108.704 108.800 -0.312 0.000 2.471 146 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.219 146 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.219 146 G C 1.363 176.045 174.900 -0.363 0.000 1.125 146 G CA 0.188 45.132 45.100 -0.260 0.000 0.775 146 G HN 0.388 nan 8.290 nan 0.000 0.548 147 Q N -0.423 119.060 119.800 -0.529 0.000 2.282 147 Q HA 0.155 4.495 4.340 -0.000 0.000 0.205 147 Q C 1.464 177.366 176.000 -0.164 0.000 0.915 147 Q CA 0.170 55.682 55.803 -0.485 0.000 0.949 147 Q CB 0.283 28.709 28.738 -0.520 0.000 1.035 147 Q HN 0.576 nan 8.270 nan 0.000 0.484 148 Q N -0.562 119.164 119.800 -0.122 0.000 2.215 148 Q HA 0.082 4.421 4.340 -0.000 0.000 0.257 148 Q C -0.449 175.549 176.000 -0.004 0.000 0.792 148 Q CA 0.070 55.842 55.803 -0.053 0.000 0.958 148 Q CB 1.079 29.769 28.738 -0.079 0.000 1.158 148 Q HN 0.088 nan 8.270 nan 0.000 0.490 149 D N 0.199 120.603 120.400 0.007 0.000 2.425 149 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 149 D C 0.687 177.043 176.300 0.093 0.000 1.080 149 D CA -0.405 53.626 54.000 0.053 0.000 0.836 149 D CB 0.885 41.722 40.800 0.060 0.000 1.125 149 D HN -0.202 nan 8.370 nan 0.000 0.525 150 R N 2.940 123.506 120.500 0.109 0.000 2.371 150 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 150 R C 0.796 177.199 176.300 0.171 0.000 1.132 150 R CA 0.706 56.882 56.100 0.126 0.000 1.027 150 R CB -0.500 29.864 30.300 0.107 0.000 0.848 150 R HN 0.597 nan 8.270 nan 0.000 0.479 151 F N -0.853 119.114 119.950 0.029 0.000 2.581 151 F HA 0.144 4.671 4.527 -0.000 0.000 0.278 151 F C 1.799 177.598 175.800 -0.001 0.000 1.000 151 F CA -0.151 57.860 58.000 0.018 0.000 1.230 151 F CB 0.088 39.094 39.000 0.010 0.000 1.008 151 F HN -0.283 nan 8.300 nan 0.000 0.695 152 I N 1.246 121.842 120.570 0.044 0.000 2.335 152 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 152 I C 2.296 178.324 176.117 -0.148 0.000 1.129 152 I CA 1.807 63.072 61.300 -0.059 0.000 1.402 152 I CB -2.014 36.001 38.000 0.026 0.000 1.069 152 I HN 0.358 nan 8.210 nan 0.000 0.424 153 G N -0.828 107.942 108.800 -0.050 0.000 3.371 153 G HA2 0.315 4.275 3.960 -0.000 0.000 0.248 153 G HA3 0.315 4.275 3.960 -0.000 0.000 0.248 153 G C 1.340 176.317 174.900 0.129 0.000 1.161 153 G CA 0.374 45.528 45.100 0.090 0.000 0.796 153 G HN 0.543 nan 8.290 nan 0.000 0.539 154 G N -0.571 108.138 108.800 -0.152 0.000 2.175 154 G HA2 0.079 4.039 3.960 -0.000 0.000 0.265 154 G HA3 0.079 4.039 3.960 -0.000 0.000 0.265 154 G C 1.295 176.193 174.900 -0.004 0.000 0.979 154 G CA 0.988 46.021 45.100 -0.111 0.000 0.663 154 G HN 1.877 nan 8.290 nan 0.000 0.533 155 G N -1.255 107.563 108.800 0.029 0.000 2.179 155 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 155 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 155 G C 0.420 175.264 174.900 -0.094 0.000 1.010 155 G CA 0.656 45.767 45.100 0.018 0.000 0.736 155 G HN 1.340 nan 8.290 nan 0.000 0.513 156 L N -0.363 120.738 121.223 -0.204 0.000 2.436 156 L HA 0.342 4.682 4.340 -0.000 0.000 0.265 156 L C 1.158 177.674 176.870 -0.590 0.000 1.168 156 L CA -0.499 54.014 54.840 -0.545 0.000 0.815 156 L CB 0.848 42.409 42.059 -0.830 0.000 1.109 156 L HN 0.174 nan 8.230 nan 0.000 0.462 157 K N 2.265 122.357 120.400 -0.513 0.000 2.316 157 K HA 0.206 4.526 4.320 -0.000 0.000 0.289 157 K C -1.258 175.083 176.600 -0.431 0.000 1.070 157 K CA -0.212 55.871 56.287 -0.339 0.000 0.928 157 K CB 0.353 32.709 32.500 -0.239 0.000 1.039 157 K HN 0.289 nan 8.250 nan 0.000 0.480 158 Y N 4.214 124.482 120.300 -0.054 0.000 2.403 158 Y HA 0.312 4.862 4.550 -0.000 0.000 0.323 158 Y C -1.455 174.355 175.900 -0.150 0.000 1.226 158 Y CA -1.964 56.131 58.100 -0.009 0.000 1.235 158 Y CB 0.631 39.173 38.460 0.137 0.000 1.248 158 Y HN 0.626 nan 8.280 nan 0.000 0.489 159 P HA -0.004 nan 4.420 nan 0.000 0.274 159 P C -1.124 176.306 177.300 0.217 0.000 1.237 159 P CA -0.320 62.953 63.100 0.288 0.000 0.793 159 P CB 0.733 32.564 31.700 0.218 0.000 0.977 160 Y N 1.055 121.479 120.300 0.205 0.000 2.597 160 Y HA 0.226 4.776 4.550 -0.000 0.000 0.336 160 Y C 0.268 176.215 175.900 0.077 0.000 1.216 160 Y CA 0.725 58.867 58.100 0.069 0.000 1.463 160 Y CB 0.425 38.987 38.460 0.170 0.000 1.303 160 Y HN 0.213 nan 8.280 nan 0.000 0.576 161 V N 5.326 125.255 119.914 0.025 0.000 3.159 161 V HA 0.672 4.791 4.120 -0.000 0.000 0.308 161 V C -1.300 174.851 176.094 0.095 0.000 1.190 161 V CA -0.424 61.950 62.300 0.123 0.000 1.037 161 V CB 2.280 34.127 31.823 0.039 0.000 1.060 161 V HN 0.850 nan 8.190 nan 0.000 0.437 162 E N 1.059 121.383 120.200 0.207 0.000 2.437 162 E HA 0.717 5.067 4.350 -0.000 0.000 0.280 162 E C -0.799 175.966 176.600 0.275 0.000 1.044 162 E CA -0.032 56.475 56.400 0.179 0.000 0.826 162 E CB 2.107 31.890 29.700 0.137 0.000 1.358 162 E HN 1.158 nan 8.360 nan 0.000 0.459 163 G N 0.266 109.185 108.800 0.198 0.000 2.690 163 G HA2 0.764 4.724 3.960 -0.000 0.000 0.291 163 G HA3 0.764 4.724 3.960 -0.000 0.000 0.291 163 G C -1.499 173.484 174.900 0.138 0.000 1.403 163 G CA -0.447 44.865 45.100 0.353 0.000 0.864 163 G HN 0.228 nan 8.290 nan 0.000 0.480 164 L N -0.121 121.327 121.223 0.374 0.000 2.466 164 L HA 0.556 4.896 4.340 -0.000 0.000 0.258 164 L C 0.183 177.300 176.870 0.412 0.000 0.973 164 L CA -0.991 53.999 54.840 0.250 0.000 0.826 164 L CB 2.829 45.001 42.059 0.188 0.000 1.372 164 L HN 0.604 nan 8.230 nan 0.000 0.409 165 R N 0.370 121.081 120.500 0.351 0.000 2.694 165 R HA 0.114 4.454 4.340 -0.000 0.000 0.268 165 R C 0.990 177.323 176.300 0.054 0.000 1.061 165 R CA -0.329 55.812 56.100 0.069 0.000 1.133 165 R CB 0.686 31.080 30.300 0.156 0.000 1.020 165 R HN 0.567 nan 8.270 nan 0.000 0.475 166 L N 2.996 124.179 121.223 -0.066 0.000 2.042 166 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 166 L C 1.417 178.320 176.870 0.054 0.000 1.076 166 L CA 2.483 57.334 54.840 0.019 0.000 0.749 166 L CB -0.621 41.430 42.059 -0.013 0.000 0.893 166 L HN 0.916 nan 8.230 nan 0.000 0.432 167 D N -1.632 118.784 120.400 0.027 0.000 2.218 167 D HA -0.219 4.420 4.640 -0.000 0.000 0.204 167 D C 1.676 178.039 176.300 0.105 0.000 0.976 167 D CA 1.477 55.498 54.000 0.035 0.000 0.853 167 D CB -0.475 40.313 40.800 -0.021 0.000 0.939 167 D HN 0.571 nan 8.370 nan 0.000 0.481 168 E N 0.177 120.476 120.200 0.164 0.000 2.152 168 E HA 0.031 4.380 4.350 -0.000 0.000 0.192 168 E C 2.101 178.882 176.600 0.300 0.000 0.983 168 E CA 0.843 57.423 56.400 0.300 0.000 0.818 168 E CB -0.066 29.856 29.700 0.369 0.000 0.758 168 E HN 0.456 nan 8.360 nan 0.000 0.467 169 A N 0.826 123.778 122.820 0.219 0.000 2.016 169 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 169 A C 1.949 179.654 177.584 0.201 0.000 1.162 169 A CA 0.685 52.848 52.037 0.210 0.000 0.662 169 A CB 0.034 19.168 19.000 0.224 0.000 0.812 169 A HN 0.082 nan 8.150 nan 0.000 0.450 170 M N 0.003 119.713 119.600 0.184 0.000 2.561 170 M HA 0.087 4.567 4.480 -0.000 0.000 0.238 170 M C 0.501 176.907 176.300 0.176 0.000 1.131 170 M CA 0.287 55.691 55.300 0.173 0.000 1.046 170 M CB -1.002 31.652 32.600 0.090 0.000 1.532 170 M HN 0.427 nan 8.290 nan 0.000 0.497 171 H N 3.166 122.300 119.070 0.108 0.000 2.764 171 H HA 0.083 4.639 4.556 -0.000 0.000 0.341 171 H C -1.570 173.835 175.328 0.128 0.000 1.072 171 H CA -0.948 55.131 56.048 0.051 0.000 1.444 171 H CB 1.362 31.120 29.762 -0.008 0.000 1.458 171 H HN -0.019 nan 8.280 nan 0.000 0.572 172 P HA -0.192 nan 4.420 nan 0.000 0.217 172 P C 1.563 179.018 177.300 0.259 0.000 1.148 172 P CA 0.773 64.003 63.100 0.216 0.000 0.834 172 P CB 0.442 32.197 31.700 0.092 0.000 0.783 173 L N -0.123 121.350 121.223 0.418 0.000 2.217 173 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 173 L C 1.514 178.393 176.870 0.015 0.000 1.107 173 L CA 1.271 56.154 54.840 0.072 0.000 0.783 173 L CB -1.661 40.369 42.059 -0.048 0.000 0.919 173 L HN 0.060 nan 8.230 nan 0.000 0.442 174 T N -0.020 114.613 114.554 0.132 0.000 2.799 174 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 174 T C -0.325 174.298 174.700 -0.129 0.000 0.947 174 T CA -0.485 61.588 62.100 -0.045 0.000 1.141 174 T CB -0.015 68.850 68.868 -0.005 0.000 0.891 174 T HN 0.212 nan 8.240 nan 0.000 0.533 175 L N 2.933 124.017 121.223 -0.231 0.000 2.385 175 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 175 L C -0.241 176.342 176.870 -0.478 0.000 0.990 175 L CA -1.312 53.326 54.840 -0.338 0.000 0.821 175 L CB 1.928 43.800 42.059 -0.312 0.000 1.279 175 L HN 0.447 nan 8.230 nan 0.000 0.412 176 M N 3.523 122.727 119.600 -0.660 0.000 2.435 176 M HA 0.135 4.615 4.480 -0.000 0.000 0.338 176 M C -0.123 175.727 176.300 -0.750 0.000 1.628 176 M CA 0.601 55.441 55.300 -0.767 0.000 1.215 176 M CB -0.080 31.768 32.600 -1.252 0.000 1.905 176 M HN 0.686 nan 8.290 nan 0.000 0.457 177 T N 3.649 117.897 114.554 -0.509 0.000 2.806 177 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 177 T C 1.237 175.793 174.700 -0.240 0.000 0.966 177 T CA -0.607 61.271 62.100 -0.370 0.000 1.060 177 T CB 1.069 69.674 68.868 -0.438 0.000 0.927 177 T HN 0.599 nan 8.240 nan 0.000 0.485 178 V N -0.064 119.770 119.914 -0.133 0.000 3.346 178 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 178 V C 0.531 176.606 176.094 -0.032 0.000 1.457 178 V CA 0.097 62.356 62.300 -0.069 0.000 1.069 178 V CB -0.085 31.737 31.823 -0.001 0.000 0.944 178 V HN 0.993 nan 8.190 nan 0.000 0.449 179 G N -0.892 107.900 108.800 -0.013 0.000 2.523 179 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 179 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 179 G C -1.994 172.917 174.900 0.020 0.000 1.450 179 G CA 0.041 45.138 45.100 -0.004 0.000 0.790 179 G HN 1.005 nan 8.290 nan 0.000 0.496 180 V N -0.840 119.063 119.914 -0.017 0.000 3.120 180 V HA 0.628 4.748 4.120 -0.000 0.000 0.303 180 V C -0.627 175.437 176.094 -0.050 0.000 1.238 180 V CA -0.649 61.591 62.300 -0.100 0.000 1.008 180 V CB 1.460 33.219 31.823 -0.107 0.000 1.064 180 V HN 1.603 nan 8.190 nan 0.000 0.434 181 Y N 4.932 125.105 120.300 -0.212 0.000 3.001 181 Y HA -0.118 4.431 4.550 -0.000 0.000 0.199 181 Y C 1.564 177.414 175.900 -0.083 0.000 1.320 181 Y CA 2.133 60.150 58.100 -0.139 0.000 0.974 181 Y CB -1.003 37.389 38.460 -0.113 0.000 1.291 181 Y HN 1.872 nan 8.280 nan 0.000 0.465 182 G N -0.781 107.997 108.800 -0.036 0.000 2.353 182 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.258 182 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.258 182 G C 0.450 175.411 174.900 0.102 0.000 1.013 182 G CA 0.882 46.034 45.100 0.086 0.000 0.622 182 G HN 0.630 nan 8.290 nan 0.000 0.535 183 K N 0.290 120.722 120.400 0.052 0.000 2.350 183 K HA 0.851 5.171 4.320 -0.000 0.000 0.241 183 K C 0.403 177.020 176.600 0.029 0.000 0.994 183 K CA -0.362 55.962 56.287 0.060 0.000 0.839 183 K CB 1.872 34.412 32.500 0.067 0.000 1.244 183 K HN 0.953 nan 8.250 nan 0.000 0.443 184 A N 1.517 124.361 122.820 0.041 0.000 2.577 184 A HA 0.071 4.391 4.320 -0.000 0.000 0.233 184 A C 0.251 177.854 177.584 0.032 0.000 1.076 184 A CA -0.168 51.888 52.037 0.032 0.000 0.767 184 A CB -0.255 18.776 19.000 0.051 0.000 1.017 184 A HN 0.638 nan 8.150 nan 0.000 0.511 185 L N 2.035 123.274 121.223 0.026 0.000 2.462 185 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 185 L C -1.883 175.005 176.870 0.030 0.000 1.166 185 L CA -1.384 53.478 54.840 0.036 0.000 0.880 185 L CB 0.487 42.558 42.059 0.019 0.000 1.142 185 L HN 0.481 nan 8.230 nan 0.000 0.473 186 P HA 0.083 nan 4.420 nan 0.000 0.272 186 P C -1.868 175.443 177.300 0.019 0.000 1.223 186 P CA -1.188 61.925 63.100 0.021 0.000 0.784 186 P CB 0.221 31.933 31.700 0.020 0.000 0.923 187 P HA -0.231 nan 4.420 nan 0.000 0.217 187 P C 0.881 178.210 177.300 0.048 0.000 1.148 187 P CA 1.765 64.859 63.100 -0.010 0.000 0.828 187 P CB 0.039 31.680 31.700 -0.097 0.000 0.783 188 Q N 0.450 120.265 119.800 0.024 0.000 2.170 188 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 188 Q C 1.337 177.435 176.000 0.164 0.000 0.976 188 Q CA 1.506 57.388 55.803 0.131 0.000 0.858 188 Q CB -1.215 27.565 28.738 0.070 0.000 0.907 188 Q HN 0.443 nan 8.270 nan 0.000 0.433 189 N N -0.412 118.334 118.700 0.076 0.000 2.313 189 N HA 0.274 5.014 4.740 -0.000 0.000 0.207 189 N C -0.187 175.264 175.510 -0.099 0.000 1.141 189 N CA 0.479 53.546 53.050 0.028 0.000 0.830 189 N CB 1.004 39.580 38.487 0.149 0.000 1.008 189 N HN 0.329 nan 8.380 nan 0.000 0.481 190 G N -0.150 108.583 108.800 -0.113 0.000 2.255 190 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.239 190 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.239 190 G C 0.130 174.981 174.900 -0.082 0.000 1.083 190 G CA -0.126 44.883 45.100 -0.152 0.000 0.826 190 G HN 0.531 nan 8.290 nan 0.000 0.493 191 A N 0.025 122.825 122.820 -0.034 0.000 2.445 191 A HA 0.701 5.021 4.320 -0.000 0.000 0.242 191 A C -0.117 177.264 177.584 -0.338 0.000 1.075 191 A CA -0.159 51.804 52.037 -0.123 0.000 0.777 191 A CB 0.661 19.633 19.000 -0.048 0.000 1.013 191 A HN 0.182 nan 8.150 nan 0.000 0.493 192 P HA 0.081 nan 4.420 nan 0.000 0.220 192 P C -0.126 176.998 177.300 -0.294 0.000 1.154 192 P CA 0.566 63.448 63.100 -0.363 0.000 0.837 192 P CB -0.037 31.452 31.700 -0.351 0.000 0.815 193 V N 0.087 119.782 119.914 -0.364 0.000 2.769 193 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 193 V C 0.073 176.055 176.094 -0.186 0.000 1.058 193 V CA -0.791 61.387 62.300 -0.203 0.000 0.952 193 V CB 2.224 33.990 31.823 -0.096 0.000 1.019 193 V HN -0.034 nan 8.190 nan 0.000 0.445 194 R N 2.214 122.582 120.500 -0.219 0.000 2.643 194 R HA 0.555 4.894 4.340 -0.000 0.000 0.269 194 R C -2.340 173.745 176.300 -0.358 0.000 1.037 194 R CA -0.720 55.215 56.100 -0.275 0.000 0.894 194 R CB 2.334 32.446 30.300 -0.315 0.000 1.238 194 R HN 0.706 nan 8.270 nan 0.000 0.459 195 L N 4.005 124.992 121.223 -0.395 0.000 2.309 195 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 195 L C -0.878 175.651 176.870 -0.569 0.000 1.036 195 L CA -0.401 54.151 54.840 -0.480 0.000 0.806 195 L CB 1.088 42.789 42.059 -0.598 0.000 1.220 195 L HN 0.468 nan 8.230 nan 0.000 0.429 196 I N 5.807 126.027 120.570 -0.583 0.000 2.499 196 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 196 I C -1.015 174.775 176.117 -0.544 0.000 1.048 196 I CA -0.506 60.421 61.300 -0.621 0.000 1.062 196 I CB 2.070 39.605 38.000 -0.775 0.000 1.238 196 I HN 0.274 nan 8.210 nan 0.000 0.426 197 V N 8.335 127.874 119.914 -0.624 0.000 2.380 197 V HA 0.223 4.342 4.120 -0.000 0.000 0.272 197 V C -1.455 174.137 176.094 -0.835 0.000 1.011 197 V CA -0.901 60.901 62.300 -0.830 0.000 0.826 197 V CB 1.406 32.631 31.823 -0.997 0.000 1.040 197 V HN 0.567 nan 8.190 nan 0.000 0.441 198 P HA -0.149 nan 4.420 nan 0.000 0.218 198 P C 1.157 178.233 177.300 -0.373 0.000 1.146 198 P CA 1.467 64.189 63.100 -0.630 0.000 0.813 198 P CB 0.142 31.124 31.700 -1.197 0.000 0.778 199 W N 0.290 121.336 121.300 -0.424 0.000 3.290 199 W HA 0.396 5.056 4.660 -0.000 0.000 0.287 199 W C 0.147 176.555 176.519 -0.184 0.000 1.288 199 W CA -0.550 56.707 57.345 -0.147 0.000 1.725 199 W CB -0.321 29.101 29.460 -0.063 0.000 1.103 199 W HN -0.251 nan 8.180 nan 0.000 0.670 200 K N 0.163 120.121 120.400 -0.736 0.000 2.295 200 K HA 0.319 4.639 4.320 -0.000 0.000 0.239 200 K C -0.985 175.191 176.600 -0.706 0.000 0.991 200 K CA -1.251 54.583 56.287 -0.756 0.000 0.845 200 K CB 1.515 33.498 32.500 -0.862 0.000 1.197 200 K HN -0.180 nan 8.250 nan 0.000 0.441 201 Y N -0.082 119.895 120.300 -0.537 0.000 2.550 201 Y HA -0.086 4.464 4.550 -0.000 0.000 0.343 201 Y C 1.887 177.391 175.900 -0.659 0.000 1.245 201 Y CA 0.466 58.242 58.100 -0.540 0.000 1.462 201 Y CB 0.426 38.587 38.460 -0.499 0.000 1.340 201 Y HN 0.922 nan 8.280 nan 0.000 0.604 202 G N 2.343 110.974 108.800 -0.282 0.000 2.503 202 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.221 202 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.221 202 G C 1.358 176.114 174.900 -0.239 0.000 1.131 202 G CA 1.259 46.196 45.100 -0.271 0.000 0.756 202 G HN 0.816 nan 8.290 nan 0.000 0.572 203 F N 0.889 120.728 119.950 -0.186 0.000 2.373 203 F HA 0.141 4.668 4.527 -0.000 0.000 0.300 203 F C 2.080 177.869 175.800 -0.018 0.000 1.080 203 F CA 1.067 59.002 58.000 -0.107 0.000 1.417 203 F CB -0.258 38.550 39.000 -0.319 0.000 1.070 203 F HN -0.066 nan 8.300 nan 0.000 0.546 204 K N 1.289 121.447 120.400 -0.403 0.000 2.439 204 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 204 K C 1.316 177.709 176.600 -0.345 0.000 1.041 204 K CA 0.787 56.865 56.287 -0.347 0.000 0.970 204 K CB -0.708 31.442 32.500 -0.582 0.000 0.773 204 K HN 0.400 nan 8.250 nan 0.000 0.479 205 G N 2.362 110.955 108.800 -0.346 0.000 3.209 205 G HA2 0.124 4.083 3.960 -0.000 0.000 0.274 205 G HA3 0.124 4.083 3.960 -0.000 0.000 0.274 205 G C 0.043 174.732 174.900 -0.352 0.000 0.850 205 G CA -0.469 44.387 45.100 -0.407 0.000 1.907 205 G HN 0.223 nan 8.290 nan 0.000 0.591 206 I N 0.912 121.303 120.570 -0.298 0.000 2.752 206 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 206 I C 0.354 176.304 176.117 -0.278 0.000 1.197 206 I CA 0.143 61.304 61.300 -0.232 0.000 1.432 206 I CB 0.432 38.433 38.000 0.002 0.000 1.359 206 I HN 0.231 nan 8.210 nan 0.000 0.571 207 K N 4.827 125.009 120.400 -0.363 0.000 2.090 207 K HA 0.312 4.632 4.320 -0.000 0.000 0.249 207 K C 0.494 177.077 176.600 -0.029 0.000 0.995 207 K CA -0.448 55.652 56.287 -0.312 0.000 0.914 207 K CB 1.091 33.180 32.500 -0.686 0.000 1.057 207 K HN 0.711 nan 8.250 nan 0.000 0.462 208 S N 0.377 116.090 115.700 0.020 0.000 3.477 208 S HA -0.179 4.291 4.470 -0.000 0.000 0.371 208 S C 0.290 175.150 174.600 0.435 0.000 0.965 208 S CA 0.156 58.484 58.200 0.213 0.000 1.239 208 S CB -1.876 61.625 63.200 0.502 0.000 0.918 208 S HN 0.428 nan 8.310 nan 0.000 0.498 209 I N 0.113 120.853 120.570 0.284 0.000 2.815 209 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 209 I C 1.378 177.848 176.117 0.589 0.000 1.209 209 I CA 0.484 62.009 61.300 0.374 0.000 1.431 209 I CB 0.612 38.785 38.000 0.289 0.000 1.351 209 I HN 0.265 nan 8.210 nan 0.000 0.585 210 V N 3.804 123.982 119.914 0.439 0.000 3.380 210 V HA 0.188 4.308 4.120 -0.000 0.000 0.277 210 V C 0.077 176.288 176.094 0.196 0.000 1.590 210 V CA 0.461 62.964 62.300 0.337 0.000 1.019 210 V CB 0.937 32.823 31.823 0.105 0.000 0.828 210 V HN 0.793 nan 8.190 nan 0.000 0.427 211 S N 0.210 116.021 115.700 0.184 0.000 2.546 211 S HA 0.729 5.199 4.470 -0.000 0.000 0.272 211 S C -1.363 173.256 174.600 0.031 0.000 1.140 211 S CA -0.495 57.764 58.200 0.098 0.000 0.920 211 S CB 1.724 64.968 63.200 0.074 0.000 1.083 211 S HN 0.222 nan 8.310 nan 0.000 0.476 212 I N 3.704 124.243 120.570 -0.052 0.000 2.500 212 I HA 0.464 4.633 4.170 -0.000 0.000 0.286 212 I C -0.625 175.394 176.117 -0.162 0.000 1.063 212 I CA -0.523 60.633 61.300 -0.241 0.000 1.062 212 I CB 2.003 39.842 38.000 -0.269 0.000 1.223 212 I HN 0.505 nan 8.210 nan 0.000 0.435 213 K N 6.876 127.173 120.400 -0.171 0.000 2.397 213 K HA 0.533 4.853 4.320 -0.000 0.000 0.253 213 K C -1.465 175.101 176.600 -0.057 0.000 0.932 213 K CA -0.718 55.523 56.287 -0.077 0.000 0.795 213 K CB 1.923 34.405 32.500 -0.030 0.000 1.159 213 K HN 0.421 nan 8.250 nan 0.000 0.424 214 L N 4.257 125.468 121.223 -0.020 0.000 2.276 214 L HA 0.334 4.674 4.340 -0.000 0.000 0.286 214 L C 0.590 177.488 176.870 0.048 0.000 1.061 214 L CA -0.019 54.834 54.840 0.022 0.000 0.807 214 L CB 0.793 42.865 42.059 0.022 0.000 1.177 214 L HN 0.897 nan 8.230 nan 0.000 0.429 215 T N 0.248 114.857 114.554 0.093 0.000 2.888 215 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 215 T C 0.906 175.688 174.700 0.137 0.000 1.063 215 T CA -0.814 61.338 62.100 0.086 0.000 1.010 215 T CB 2.014 70.917 68.868 0.057 0.000 1.214 215 T HN 0.527 nan 8.240 nan 0.000 0.533 216 R N -0.268 120.288 120.500 0.094 0.000 2.173 216 R HA 0.278 4.618 4.340 -0.000 0.000 0.208 216 R C 0.465 176.837 176.300 0.119 0.000 1.035 216 R CA 0.369 56.538 56.100 0.115 0.000 1.004 216 R CB 0.182 30.518 30.300 0.059 0.000 0.917 216 R HN 0.535 nan 8.270 nan 0.000 0.462 217 E N 1.031 121.220 120.200 -0.019 0.000 2.235 217 E HA 0.192 4.542 4.350 -0.000 0.000 0.265 217 E C -0.870 175.369 176.600 -0.603 0.000 0.940 217 E CA -1.110 55.147 56.400 -0.237 0.000 0.819 217 E CB 1.617 31.215 29.700 -0.170 0.000 1.206 217 E HN -0.082 nan 8.360 nan 0.000 0.409 218 R N 2.735 122.595 120.500 -1.067 0.000 2.480 218 R HA 0.059 4.399 4.340 -0.000 0.000 0.303 218 R C -1.927 174.055 176.300 -0.529 0.000 0.985 218 R CA -0.450 54.894 56.100 -1.260 0.000 1.051 218 R CB 0.112 29.762 30.300 -1.084 0.000 0.935 218 R HN 0.218 nan 8.270 nan 0.000 0.410 219 P HA 0.287 nan 4.420 nan 0.000 0.281 219 P C -2.686 174.623 177.300 0.015 0.000 1.264 219 P CA -1.623 61.444 63.100 -0.054 0.000 0.824 219 P CB 0.762 32.507 31.700 0.074 0.000 1.092 220 P HA 0.159 nan 4.420 nan 0.000 0.275 220 P C -0.656 176.682 177.300 0.063 0.000 1.228 220 P CA 0.155 63.264 63.100 0.016 0.000 0.786 220 P CB 0.459 32.140 31.700 -0.032 0.000 0.927 221 T N 1.892 116.481 114.554 0.059 0.000 2.809 221 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 221 T C 1.461 176.092 174.700 -0.114 0.000 0.992 221 T CA -0.094 62.028 62.100 0.036 0.000 0.957 221 T CB 0.791 69.754 68.868 0.158 0.000 0.942 221 T HN 0.315 nan 8.240 nan 0.000 0.439 222 T N 2.325 116.693 114.554 -0.309 0.000 2.620 222 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 222 T C 1.420 175.779 174.700 -0.568 0.000 1.044 222 T CA 1.902 63.658 62.100 -0.573 0.000 1.161 222 T CB -0.201 67.998 68.868 -1.115 0.000 0.862 222 T HN 0.698 nan 8.240 nan 0.000 0.438 223 W N 1.542 122.571 121.300 -0.452 0.000 2.453 223 W HA 0.123 4.783 4.660 -0.000 0.000 0.289 223 W C 2.496 178.895 176.519 -0.201 0.000 1.215 223 W CA 0.288 57.358 57.345 -0.459 0.000 1.297 223 W CB -0.300 28.582 29.460 -0.964 0.000 1.113 223 W HN 0.264 nan 8.180 nan 0.000 0.551 224 N N 0.714 119.459 118.700 0.075 0.000 2.520 224 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 224 N C 1.267 176.799 175.510 0.038 0.000 1.068 224 N CA 0.750 53.868 53.050 0.114 0.000 0.911 224 N CB -0.001 38.579 38.487 0.155 0.000 0.961 224 N HN 0.169 nan 8.380 nan 0.000 0.446 225 L N 0.170 121.367 121.223 -0.043 0.000 2.554 225 L HA 0.300 4.640 4.340 -0.000 0.000 0.225 225 L C 1.870 178.679 176.870 -0.103 0.000 1.104 225 L CA 0.392 55.181 54.840 -0.084 0.000 0.866 225 L CB 0.110 42.086 42.059 -0.138 0.000 1.047 225 L HN 0.117 nan 8.230 nan 0.000 0.468 226 A N -1.215 121.546 122.820 -0.099 0.000 2.197 226 A HA 0.724 5.044 4.320 -0.000 0.000 0.210 226 A C 1.088 178.702 177.584 0.050 0.000 1.180 226 A CA 0.574 52.555 52.037 -0.092 0.000 0.846 226 A CB 0.068 18.905 19.000 -0.271 0.000 0.884 226 A HN 0.211 nan 8.150 nan 0.000 0.487 227 A N -0.492 122.398 122.820 0.117 0.000 3.330 227 A HA 0.566 4.886 4.320 -0.000 0.000 0.256 227 A C -1.980 175.597 177.584 -0.012 0.000 1.185 227 A CA -0.471 51.608 52.037 0.070 0.000 0.940 227 A CB -0.008 19.070 19.000 0.130 0.000 1.397 227 A HN 0.018 nan 8.150 nan 0.000 0.678 228 P HA -0.261 nan 4.420 nan 0.000 0.219 228 P C 1.049 178.304 177.300 -0.074 0.000 1.153 228 P CA 2.075 65.162 63.100 -0.022 0.000 0.865 228 P CB 0.147 31.833 31.700 -0.023 0.000 0.788 229 D N -1.200 119.123 120.400 -0.128 0.000 2.347 229 D HA -0.106 4.534 4.640 -0.000 0.000 0.215 229 D C 1.271 177.373 176.300 -0.329 0.000 0.976 229 D CA 0.909 54.800 54.000 -0.182 0.000 0.884 229 D CB -0.306 40.396 40.800 -0.163 0.000 0.915 229 D HN 0.333 nan 8.370 nan 0.000 0.526 230 E N -0.963 118.941 120.200 -0.493 0.000 2.364 230 E HA 0.063 4.412 4.350 -0.000 0.000 0.203 230 E C -0.359 175.676 176.600 -0.941 0.000 0.888 230 E CA 0.019 55.860 56.400 -0.933 0.000 0.989 230 E CB 0.477 29.368 29.700 -1.348 0.000 0.985 230 E HN 0.192 nan 8.360 nan 0.000 0.499 231 Y N 0.969 121.171 120.300 -0.163 0.000 2.345 231 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 231 Y C 0.668 176.589 175.900 0.035 0.000 0.959 231 Y CA -1.057 56.965 58.100 -0.130 0.000 1.204 231 Y CB 1.478 39.695 38.460 -0.405 0.000 1.135 231 Y HN -0.108 nan 8.280 nan 0.000 0.477 232 G N 1.237 110.212 108.800 0.291 0.000 2.580 232 G HA2 0.150 4.110 3.960 -0.000 0.000 0.278 232 G HA3 0.150 4.110 3.960 -0.000 0.000 0.278 232 G C 0.248 175.352 174.900 0.340 0.000 1.212 232 G CA -0.385 44.883 45.100 0.280 0.000 0.939 232 G HN 0.699 nan 8.290 nan 0.000 0.513 233 F N -0.728 119.288 119.950 0.109 0.000 2.234 233 F HA 0.090 4.617 4.527 -0.000 0.000 0.296 233 F C 2.106 177.861 175.800 -0.075 0.000 1.089 233 F CA 1.092 59.086 58.000 -0.011 0.000 1.343 233 F CB 0.110 39.005 39.000 -0.176 0.000 1.040 233 F HN 0.392 nan 8.300 nan 0.000 0.498 234 Y N 0.941 121.358 120.300 0.196 0.000 2.286 234 Y HA 0.263 4.813 4.550 -0.000 0.000 0.293 234 Y C 1.950 177.805 175.900 -0.076 0.000 1.124 234 Y CA 0.606 58.735 58.100 0.049 0.000 1.178 234 Y CB -1.094 37.457 38.460 0.153 0.000 1.010 234 Y HN 0.102 nan 8.280 nan 0.000 0.536 235 A N 1.161 124.084 122.820 0.171 0.000 2.665 235 A HA -0.260 4.060 4.320 -0.000 0.000 0.301 235 A C -0.084 177.428 177.584 -0.119 0.000 1.509 235 A CA 0.513 52.627 52.037 0.128 0.000 0.789 235 A CB -2.292 16.659 19.000 -0.083 0.000 1.024 235 A HN 0.454 nan 8.150 nan 0.000 0.460 236 N N -0.522 118.121 118.700 -0.095 0.000 2.518 236 N HA 0.334 5.074 4.740 -0.000 0.000 0.266 236 N C 0.225 175.467 175.510 -0.446 0.000 1.196 236 N CA -0.070 52.852 53.050 -0.214 0.000 0.947 236 N CB 1.016 39.415 38.487 -0.145 0.000 1.098 236 N HN 0.225 nan 8.380 nan 0.000 0.450 237 V N 2.970 122.520 119.914 -0.607 0.000 2.479 237 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 237 V C 0.578 176.453 176.094 -0.365 0.000 1.031 237 V CA 0.040 61.890 62.300 -0.749 0.000 1.038 237 V CB -0.255 31.244 31.823 -0.539 0.000 0.981 237 V HN 0.604 nan 8.190 nan 0.000 0.478 238 N N 7.112 125.713 118.700 -0.165 0.000 2.478 238 N HA 0.331 5.070 4.740 -0.000 0.000 0.291 238 N C -2.041 173.397 175.510 -0.119 0.000 1.090 238 N CA -1.375 51.567 53.050 -0.179 0.000 0.911 238 N CB 3.297 41.690 38.487 -0.156 0.000 1.546 238 N HN 0.216 nan 8.380 nan 0.000 0.500 239 P HA -0.048 nan 4.420 nan 0.000 0.223 239 P C 0.560 177.652 177.300 -0.347 0.000 1.151 239 P CA 1.026 63.911 63.100 -0.358 0.000 0.787 239 P CB 0.163 31.535 31.700 -0.547 0.000 0.788 240 Y N -0.370 119.929 120.300 -0.002 0.000 2.546 240 Y HA 0.157 4.707 4.550 -0.000 0.000 0.287 240 Y C 1.457 177.355 175.900 -0.002 0.000 1.158 240 Y CA -0.111 57.986 58.100 -0.005 0.000 1.307 240 Y CB -0.431 38.016 38.460 -0.022 0.000 1.036 240 Y HN -0.206 nan 8.280 nan 0.000 0.532 241 V N 1.335 121.303 119.914 0.091 0.000 2.350 241 V HA 0.371 4.491 4.120 -0.000 0.000 0.285 241 V C -0.643 175.471 176.094 0.032 0.000 1.014 241 V CA -0.856 61.479 62.300 0.059 0.000 0.831 241 V CB 0.498 32.352 31.823 0.052 0.000 1.000 241 V HN -0.022 nan 8.190 nan 0.000 0.433 242 D N 3.764 124.168 120.400 0.007 0.000 2.414 242 D HA 0.260 4.900 4.640 -0.000 0.000 0.259 242 D C -0.207 176.030 176.300 -0.105 0.000 1.269 242 D CA 0.116 54.104 54.000 -0.019 0.000 1.028 242 D CB 0.350 41.143 40.800 -0.011 0.000 1.093 242 D HN 0.740 nan 8.370 nan 0.000 0.545 243 H N -0.279 118.591 119.070 -0.333 0.000 2.492 243 H HA 0.221 4.777 4.556 -0.000 0.000 0.345 243 H C -1.992 173.022 175.328 -0.524 0.000 1.136 243 H CA -2.001 53.695 56.048 -0.587 0.000 1.202 243 H CB 1.898 30.970 29.762 -1.150 0.000 1.524 243 H HN -0.046 nan 8.280 nan 0.000 0.506 244 P HA -0.138 nan 4.420 nan 0.000 0.218 244 P C 0.724 177.928 177.300 -0.161 0.000 1.152 244 P CA 1.749 64.597 63.100 -0.420 0.000 0.857 244 P CB 0.243 31.616 31.700 -0.546 0.000 0.787 245 R N -3.129 117.384 120.500 0.021 0.000 2.397 245 R HA 0.181 4.520 4.340 -0.000 0.000 0.241 245 R C -0.334 176.092 176.300 0.210 0.000 0.914 245 R CA -0.035 56.116 56.100 0.085 0.000 1.071 245 R CB 0.206 30.604 30.300 0.164 0.000 1.116 245 R HN 0.349 nan 8.270 nan 0.000 0.524 246 W N -2.683 118.694 121.300 0.129 0.000 3.161 246 W HA 0.396 5.056 4.660 -0.000 0.000 0.314 246 W C -0.974 175.569 176.519 0.039 0.000 1.245 246 W CA -1.199 56.163 57.345 0.029 0.000 1.191 246 W CB 0.076 29.505 29.460 -0.052 0.000 1.392 246 W HN -0.300 nan 8.180 nan 0.000 0.568 247 S N 0.422 116.308 115.700 0.310 0.000 2.608 247 S HA 0.287 4.757 4.470 -0.000 0.000 0.261 247 S C 0.321 175.086 174.600 0.275 0.000 1.314 247 S CA 0.149 58.468 58.200 0.200 0.000 0.992 247 S CB 0.947 64.231 63.200 0.140 0.000 0.935 247 S HN 0.592 nan 8.310 nan 0.000 0.564 248 Q N 0.748 120.645 119.800 0.162 0.000 2.140 248 Q HA 0.288 4.628 4.340 -0.000 0.000 0.227 248 Q C 1.452 177.495 176.000 0.072 0.000 0.798 248 Q CA 0.333 56.231 55.803 0.157 0.000 0.987 248 Q CB 0.489 29.313 28.738 0.143 0.000 1.161 248 Q HN 0.762 nan 8.270 nan 0.000 0.480 249 A N 0.620 123.464 122.820 0.041 0.000 2.067 249 A HA -0.014 4.305 4.320 -0.000 0.000 0.219 249 A C 1.240 178.822 177.584 -0.002 0.000 1.158 249 A CA 1.452 53.479 52.037 -0.017 0.000 0.661 249 A CB 0.186 19.187 19.000 0.002 0.000 0.801 249 A HN 0.164 nan 8.150 nan 0.000 0.452 250 T N -0.780 113.798 114.554 0.039 0.000 2.903 250 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 250 T C -1.326 173.411 174.700 0.062 0.000 1.093 250 T CA -0.452 61.672 62.100 0.041 0.000 1.002 250 T CB 1.356 70.249 68.868 0.042 0.000 1.127 250 T HN 0.521 nan 8.240 nan 0.000 0.488 251 E N 1.929 122.170 120.200 0.069 0.000 2.416 251 E HA 0.547 4.897 4.350 -0.000 0.000 0.273 251 E C -1.055 175.619 176.600 0.124 0.000 0.935 251 E CA -1.220 55.237 56.400 0.094 0.000 0.784 251 E CB 1.953 31.715 29.700 0.104 0.000 1.301 251 E HN 0.451 nan 8.360 nan 0.000 0.454 252 R N 1.795 122.389 120.500 0.158 0.000 2.229 252 R HA 0.287 4.627 4.340 -0.000 0.000 0.332 252 R C -1.354 175.087 176.300 0.235 0.000 0.989 252 R CA -0.585 55.615 56.100 0.166 0.000 0.842 252 R CB 0.595 30.972 30.300 0.129 0.000 1.119 252 R HN 0.513 nan 8.270 nan 0.000 0.456 253 F N 6.312 126.307 119.950 0.074 0.000 2.410 253 F HA 0.311 4.838 4.527 -0.000 0.000 0.348 253 F C -0.188 175.631 175.800 0.031 0.000 1.106 253 F CA -0.994 57.050 58.000 0.075 0.000 1.163 253 F CB 0.706 39.734 39.000 0.047 0.000 1.129 253 F HN 0.388 nan 8.300 nan 0.000 0.516 254 I N 7.444 127.553 120.570 -0.769 0.000 2.243 254 I HA 0.184 4.354 4.170 -0.000 0.000 0.297 254 I C 0.929 176.450 176.117 -0.993 0.000 1.161 254 I CA 0.030 60.900 61.300 -0.717 0.000 1.298 254 I CB -0.738 36.940 38.000 -0.536 0.000 1.475 254 I HN 0.767 nan 8.210 nan 0.000 0.561 255 G N 4.364 112.739 108.800 -0.708 0.000 3.411 255 G HA2 0.270 4.230 3.960 -0.000 0.000 0.186 255 G HA3 0.270 4.230 3.960 -0.000 0.000 0.186 255 G C -0.175 174.615 174.900 -0.184 0.000 1.766 255 G CA -0.079 44.820 45.100 -0.335 0.000 0.971 255 G HN 0.505 nan 8.290 nan 0.000 0.590 256 S N -0.491 115.166 115.700 -0.071 0.000 2.516 256 S HA 0.719 5.189 4.470 -0.000 0.000 0.268 256 S C -0.129 174.433 174.600 -0.063 0.000 1.251 256 S CA 0.037 58.194 58.200 -0.071 0.000 1.153 256 S CB 0.883 64.065 63.200 -0.031 0.000 1.009 256 S HN 1.386 nan 8.310 nan 0.000 0.479 264 R N 2.850 123.393 120.500 0.072 0.000 2.408 264 R HA 0.188 4.528 4.340 -0.000 0.000 0.308 264 R C -0.082 176.251 176.300 0.055 0.000 1.210 264 R CA 0.219 56.359 56.100 0.066 0.000 1.115 264 R CB 0.060 30.388 30.300 0.047 0.000 1.127 264 R HN 0.128 nan 8.270 nan 0.000 0.523 265 Q N 3.805 123.644 119.800 0.064 0.000 2.235 265 Q HA 0.582 4.922 4.340 -0.000 0.000 0.256 265 Q C -2.361 173.655 176.000 0.027 0.000 0.951 265 Q CA -2.449 53.372 55.803 0.031 0.000 0.890 265 Q CB 1.861 30.604 28.738 0.008 0.000 1.279 265 Q HN 0.248 nan 8.270 nan 0.000 0.444 266 P HA -0.017 nan 4.420 nan 0.000 0.271 266 P C -0.583 176.710 177.300 -0.013 0.000 1.216 266 P CA -0.007 63.092 63.100 -0.003 0.000 0.776 266 P CB 0.746 32.439 31.700 -0.010 0.000 0.881 267 T N 3.726 118.265 114.554 -0.024 0.000 2.884 267 T HA 0.280 4.630 4.350 -0.000 0.000 0.298 267 T C 0.511 175.166 174.700 -0.074 0.000 0.998 267 T CA -0.104 61.977 62.100 -0.031 0.000 1.124 267 T CB -0.009 68.846 68.868 -0.022 0.000 0.931 267 T HN 0.204 nan 8.240 nan 0.000 0.531 268 L N 3.084 124.274 121.223 -0.055 0.000 2.343 268 L HA 0.449 4.788 4.340 -0.000 0.000 0.275 268 L C 0.175 177.008 176.870 -0.061 0.000 1.056 268 L CA -1.229 53.578 54.840 -0.055 0.000 0.804 268 L CB 0.817 42.853 42.059 -0.038 0.000 1.203 268 L HN 0.417 nan 8.230 nan 0.000 0.440 269 L N 3.820 125.015 121.223 -0.047 0.000 2.534 269 L HA 0.059 4.399 4.340 -0.000 0.000 0.271 269 L C -0.146 176.774 176.870 0.083 0.000 1.178 269 L CA 0.653 55.457 54.840 -0.060 0.000 0.907 269 L CB -0.801 41.284 42.059 0.044 0.000 1.164 269 L HN 0.480 nan 8.230 nan 0.000 0.482 270 F N 3.787 123.747 119.950 0.017 0.000 3.057 270 F HA -0.279 4.248 4.527 -0.000 0.000 0.287 270 F C 1.346 177.231 175.800 0.141 0.000 0.834 270 F CA 0.900 58.954 58.000 0.090 0.000 1.147 270 F CB -2.236 36.835 39.000 0.119 0.000 1.245 270 F HN 0.878 nan 8.300 nan 0.000 0.509 271 N N -0.287 118.501 118.700 0.147 0.000 2.708 271 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 271 N C 1.132 176.680 175.510 0.064 0.000 1.123 271 N CA 2.156 55.282 53.050 0.126 0.000 0.739 271 N CB -1.148 37.451 38.487 0.187 0.000 1.113 271 N HN 1.588 nan 8.380 nan 0.000 0.561 272 G N -2.323 106.490 108.800 0.022 0.000 2.175 272 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 272 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 272 G C 0.249 174.969 174.900 -0.300 0.000 0.982 272 G CA 0.349 45.346 45.100 -0.171 0.000 0.641 272 G HN 0.469 nan 8.290 nan 0.000 0.527 273 Y N 0.551 120.919 120.300 0.114 0.000 2.708 273 Y HA 0.583 5.133 4.550 -0.000 0.000 0.287 273 Y C 2.322 178.191 175.900 -0.052 0.000 1.145 273 Y CA 0.457 58.582 58.100 0.041 0.000 1.249 273 Y CB -0.062 38.407 38.460 0.015 0.000 1.152 273 Y HN 0.333 nan 8.280 nan 0.000 0.532 274 A N 0.202 123.101 122.820 0.132 0.000 1.903 274 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 274 A C 1.835 179.380 177.584 -0.065 0.000 1.191 274 A CA 2.435 54.519 52.037 0.077 0.000 0.638 274 A CB -0.429 18.725 19.000 0.257 0.000 0.823 274 A HN 0.365 nan 8.150 nan 0.000 0.451 275 D N -0.808 119.587 120.400 -0.008 0.000 2.218 275 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 275 D C 2.061 178.335 176.300 -0.042 0.000 0.976 275 D CA 1.358 55.346 54.000 -0.021 0.000 0.853 275 D CB -0.232 40.569 40.800 0.003 0.000 0.939 275 D HN 0.698 nan 8.370 nan 0.000 0.481 276 Q N -0.770 119.010 119.800 -0.033 0.000 2.391 276 Q HA 0.136 4.476 4.340 -0.000 0.000 0.211 276 Q C 1.632 177.567 176.000 -0.107 0.000 0.908 276 Q CA 0.179 55.979 55.803 -0.005 0.000 0.920 276 Q CB 1.103 29.926 28.738 0.141 0.000 1.056 276 Q HN 0.068 nan 8.270 nan 0.000 0.523 277 V N -0.379 119.294 119.914 -0.401 0.000 3.635 277 V HA 0.152 4.272 4.120 -0.000 0.000 0.266 277 V C 1.724 177.369 176.094 -0.749 0.000 1.316 277 V CA 0.884 62.714 62.300 -0.783 0.000 1.060 277 V CB 0.499 31.442 31.823 -1.466 0.000 0.820 277 V HN 0.293 nan 8.190 nan 0.000 0.447 278 A N 0.153 122.596 122.820 -0.629 0.000 1.903 278 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 278 A C 2.484 179.940 177.584 -0.213 0.000 1.191 278 A CA 2.665 54.473 52.037 -0.383 0.000 0.638 278 A CB -1.064 17.863 19.000 -0.122 0.000 0.823 278 A HN 0.617 nan 8.150 nan 0.000 0.451 279 S N -0.221 115.351 115.700 -0.214 0.000 2.389 279 S HA -0.223 4.246 4.470 -0.000 0.000 0.231 279 S C 1.876 176.331 174.600 -0.242 0.000 1.052 279 S CA 1.876 59.971 58.200 -0.176 0.000 1.053 279 S CB -0.672 62.433 63.200 -0.159 0.000 0.886 279 S HN 0.511 nan 8.310 nan 0.000 0.456 280 L N -0.942 120.024 121.223 -0.428 0.000 2.261 280 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 280 L C 1.616 178.055 176.870 -0.717 0.000 1.114 280 L CA 1.275 55.731 54.840 -0.640 0.000 0.777 280 L CB -0.451 41.008 42.059 -1.000 0.000 0.910 280 L HN 0.468 nan 8.230 nan 0.000 0.440 281 Y N -2.003 118.250 120.300 -0.078 0.000 2.453 281 Y HA 0.232 4.782 4.550 -0.000 0.000 0.247 281 Y C 1.139 177.039 175.900 -0.000 0.000 1.124 281 Y CA -0.964 57.123 58.100 -0.021 0.000 1.243 281 Y CB 0.046 38.550 38.460 0.072 0.000 1.213 281 Y HN -0.068 nan 8.280 nan 0.000 0.523 282 R N 1.195 121.743 120.500 0.081 0.000 2.473 282 R HA 0.266 4.605 4.340 -0.000 0.000 0.315 282 R C 1.134 177.456 176.300 0.037 0.000 0.972 282 R CA 1.381 57.517 56.100 0.060 0.000 1.047 282 R CB -0.381 29.928 30.300 0.015 0.000 0.932 282 R HN 0.605 nan 8.270 nan 0.000 0.411 283 G N 3.351 112.179 108.800 0.046 0.000 2.176 283 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.253 283 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.253 283 G C -0.102 174.818 174.900 0.034 0.000 0.979 283 G CA 0.137 45.256 45.100 0.031 0.000 0.641 283 G HN 0.480 nan 8.290 nan 0.000 0.530 284 L N -0.252 121.000 121.223 0.048 0.000 2.303 284 L HA 0.737 5.077 4.340 -0.000 0.000 0.266 284 L C 0.030 176.924 176.870 0.040 0.000 1.011 284 L CA -1.175 53.692 54.840 0.044 0.000 0.818 284 L CB 1.477 43.564 42.059 0.046 0.000 1.326 284 L HN 0.047 nan 8.230 nan 0.000 0.435 285 D N 0.000 120.421 120.400 0.035 0.000 6.856 285 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 285 D CA 0.000 54.019 54.000 0.032 0.000 0.868 285 D CB 0.000 40.826 40.800 0.044 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683