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 1xdq_1_A 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 0.000 177.656 177.584 0.119 0.000 1.274 19 A CA 0.000 52.100 52.037 0.104 0.000 0.836 19 A CB 0.000 19.049 19.000 0.082 0.000 0.831 20 L N -1.219 120.107 121.223 0.172 0.000 2.568 20 L HA 0.886 5.226 4.340 0.000 0.000 0.257 20 L C -0.453 176.545 176.870 0.213 0.000 1.024 20 L CA -0.855 54.092 54.840 0.178 0.000 0.854 20 L CB 0.956 43.125 42.059 0.183 0.000 1.460 20 L HN 0.635 nan 8.230 nan 0.000 0.409 21 E N 0.802 121.068 120.200 0.110 0.000 2.318 21 E HA 0.777 5.127 4.350 0.000 0.000 0.265 21 E C -1.300 175.357 176.600 0.096 0.000 1.069 21 E CA -0.222 56.144 56.400 -0.056 0.000 0.893 21 E CB 1.211 30.881 29.700 -0.050 0.000 1.076 21 E HN 0.540 nan 8.360 nan 0.000 0.414 22 F N -2.126 117.854 119.950 0.049 0.000 2.799 22 F HA 0.416 4.943 4.527 0.000 0.000 0.316 22 F C -0.831 175.004 175.800 0.057 0.000 1.155 22 F CA -1.281 56.754 58.000 0.059 0.000 0.916 22 F CB 0.406 39.442 39.000 0.059 0.000 1.294 22 F HN 0.378 nan 8.300 nan 0.000 0.447 23 S N 0.077 115.955 115.700 0.296 0.000 2.730 23 S HA 0.705 5.175 4.470 0.000 0.000 0.284 23 S C -0.869 173.922 174.600 0.318 0.000 1.153 23 S CA -0.997 57.327 58.200 0.206 0.000 0.995 23 S CB 1.820 65.111 63.200 0.151 0.000 1.058 23 S HN 0.712 nan 8.310 nan 0.000 0.552 24 K N 1.322 121.853 120.400 0.218 0.000 2.842 24 K HA 0.330 4.650 4.320 0.000 0.000 0.176 24 K C -2.870 173.819 176.600 0.148 0.000 1.080 24 K CA -1.483 54.933 56.287 0.214 0.000 0.954 24 K CB 0.781 33.394 32.500 0.188 0.000 1.203 24 K HN 0.440 nan 8.250 nan 0.000 0.611 25 P HA -0.127 nan 4.420 nan 0.000 0.263 25 P C 0.719 177.990 177.300 -0.049 0.000 1.175 25 P CA 0.230 63.366 63.100 0.061 0.000 0.761 25 P CB 0.854 32.629 31.700 0.125 0.000 0.794 26 A N 4.185 126.947 122.820 -0.097 0.000 1.892 26 A HA -0.248 4.072 4.320 0.000 0.000 0.218 26 A C 2.162 179.630 177.584 -0.193 0.000 1.188 26 A CA 2.325 54.296 52.037 -0.109 0.000 0.631 26 A CB -1.580 17.361 19.000 -0.097 0.000 0.822 26 A HN 0.586 nan 8.150 nan 0.000 0.447 27 A N -1.561 121.001 122.820 -0.430 0.000 1.972 27 A HA -0.148 4.172 4.320 0.000 0.000 0.219 27 A C 1.814 179.106 177.584 -0.486 0.000 1.169 27 A CA 1.195 52.846 52.037 -0.644 0.000 0.635 27 A CB -0.861 17.444 19.000 -1.159 0.000 0.810 27 A HN 0.813 nan 8.150 nan 0.000 0.446 28 W N -1.148 120.209 121.300 0.096 0.000 3.353 28 W HA 0.397 5.057 4.660 -0.000 0.000 0.304 28 W C 0.715 177.267 176.519 0.055 0.000 1.273 28 W CA -0.649 56.750 57.345 0.090 0.000 1.773 28 W CB 0.313 29.784 29.460 0.019 0.000 1.095 28 W HN 0.178 nan 8.180 nan 0.000 0.676 29 Q N 2.039 121.933 119.800 0.157 0.000 2.309 29 Q HA 0.321 4.661 4.340 0.000 0.000 0.264 29 Q C -0.307 175.745 176.000 0.087 0.000 1.008 29 Q CA -0.300 55.569 55.803 0.110 0.000 0.853 29 Q CB 1.209 29.989 28.738 0.070 0.000 1.314 29 Q HN 0.220 nan 8.270 nan 0.000 0.448 30 N N 0.028 118.776 118.700 0.079 0.000 3.378 30 N HA 0.357 5.097 4.740 0.000 0.000 0.294 30 N C -1.235 174.302 175.510 0.045 0.000 1.544 30 N CA -0.753 52.334 53.050 0.061 0.000 0.872 30 N CB 0.492 39.029 38.487 0.083 0.000 1.670 30 N HN 0.297 nan 8.380 nan 0.000 0.551 31 N N -0.424 118.295 118.700 0.031 0.000 2.538 31 N HA 0.298 5.038 4.740 0.000 0.000 0.291 31 N C -0.971 174.547 175.510 0.013 0.000 1.323 31 N CA -0.101 52.962 53.050 0.021 0.000 0.934 31 N CB 0.109 38.603 38.487 0.012 0.000 1.255 31 N HN 0.431 nan 8.380 nan 0.000 0.509 32 L N 1.964 123.200 121.223 0.022 0.000 2.312 32 L HA 0.365 4.705 4.340 0.000 0.000 0.281 32 L C -1.718 175.168 176.870 0.026 0.000 1.070 32 L CA -1.623 53.219 54.840 0.004 0.000 0.805 32 L CB 0.907 42.977 42.059 0.018 0.000 1.174 32 L HN -0.101 nan 8.230 nan 0.000 0.434 33 P HA 0.036 nan 4.420 nan 0.000 0.261 33 P C -0.455 176.969 177.300 0.206 0.000 1.203 33 P CA 0.144 63.292 63.100 0.081 0.000 0.767 33 P CB 0.304 32.026 31.700 0.038 0.000 0.785 34 L N 2.893 124.218 121.223 0.171 0.000 2.464 34 L HA 0.180 4.520 4.340 0.000 0.000 0.264 34 L C 1.117 178.106 176.870 0.199 0.000 1.199 34 L CA 0.166 55.109 54.840 0.172 0.000 0.818 34 L CB 0.022 42.160 42.059 0.132 0.000 1.102 34 L HN 0.294 nan 8.230 nan 0.000 0.473 35 T N 3.077 117.710 114.554 0.130 0.000 2.733 35 T HA 0.242 4.592 4.350 0.000 0.000 0.294 35 T C -2.271 172.479 174.700 0.083 0.000 0.956 35 T CA -1.067 61.038 62.100 0.008 0.000 0.987 35 T CB 0.906 69.735 68.868 -0.066 0.000 0.920 35 T HN 0.382 nan 8.240 nan 0.000 0.470 36 P HA -0.032 nan 4.420 nan 0.000 0.261 36 P C 0.739 177.981 177.300 -0.096 0.000 1.165 36 P CA 0.071 63.140 63.100 -0.052 0.000 0.759 36 P CB 0.515 32.159 31.700 -0.093 0.000 0.772 37 A N 4.172 126.772 122.820 -0.366 0.000 1.997 37 A HA -0.260 4.060 4.320 0.000 0.000 0.221 37 A C 1.890 179.366 177.584 -0.180 0.000 1.172 37 A CA 2.062 53.844 52.037 -0.425 0.000 0.645 37 A CB -0.999 17.415 19.000 -0.976 0.000 0.813 37 A HN 0.447 nan 8.150 nan 0.000 0.454 38 D N -0.407 119.888 120.400 -0.176 0.000 2.133 38 D HA -0.146 4.494 4.640 0.000 0.000 0.195 38 D C 2.013 178.268 176.300 -0.075 0.000 0.997 38 D CA 1.627 55.560 54.000 -0.113 0.000 0.840 38 D CB -0.171 40.563 40.800 -0.109 0.000 0.947 38 D HN 0.571 nan 8.370 nan 0.000 0.452 39 K N 0.003 120.352 120.400 -0.084 0.000 2.044 39 K HA 0.010 4.330 4.320 0.000 0.000 0.204 39 K C 2.198 178.794 176.600 -0.008 0.000 1.049 39 K CA 0.286 56.527 56.287 -0.076 0.000 0.945 39 K CB -0.081 32.321 32.500 -0.165 0.000 0.724 39 K HN -0.052 nan 8.250 nan 0.000 0.440 40 V N 1.354 121.273 119.914 0.008 0.000 2.453 40 V HA -0.230 3.890 4.120 0.000 0.000 0.252 40 V C 1.461 177.603 176.094 0.079 0.000 1.068 40 V CA 1.861 64.193 62.300 0.055 0.000 1.070 40 V CB -0.225 31.631 31.823 0.054 0.000 0.664 40 V HN 0.231 nan 8.190 nan 0.000 0.461 41 S N -1.059 114.670 115.700 0.048 0.000 2.593 41 S HA 0.335 4.805 4.470 0.000 0.000 0.236 41 S C 1.422 176.042 174.600 0.033 0.000 0.991 41 S CA 0.457 58.688 58.200 0.052 0.000 0.963 41 S CB 1.093 64.312 63.200 0.033 0.000 0.865 41 S HN 0.636 nan 8.310 nan 0.000 0.488 42 G N -0.220 108.600 108.800 0.033 0.000 2.728 42 G HA2 0.158 4.118 3.960 0.000 0.000 0.203 42 G HA3 0.158 4.118 3.960 0.000 0.000 0.203 42 G C -0.124 174.815 174.900 0.065 0.000 1.073 42 G CA -0.107 45.009 45.100 0.026 0.000 0.778 42 G HN 0.473 nan 8.290 nan 0.000 0.553 43 Y N 2.505 122.743 120.300 -0.103 0.000 2.721 43 Y HA 0.543 5.093 4.550 -0.000 0.000 0.328 43 Y C -0.689 175.135 175.900 -0.126 0.000 1.003 43 Y CA -1.127 56.864 58.100 -0.181 0.000 1.275 43 Y CB 0.085 38.352 38.460 -0.322 0.000 1.097 43 Y HN 0.116 nan 8.280 nan 0.000 0.514 44 N N 2.518 121.148 118.700 -0.117 0.000 2.405 44 N HA 0.407 5.147 4.740 0.000 0.000 0.285 44 N C -1.796 173.759 175.510 0.075 0.000 1.262 44 N CA -1.148 51.924 53.050 0.036 0.000 0.773 44 N CB 0.900 39.479 38.487 0.153 0.000 1.490 44 N HN 0.310 nan 8.380 nan 0.000 0.486 45 N N 0.882 119.711 118.700 0.214 0.000 2.511 45 N HA 0.373 5.113 4.740 0.000 0.000 0.249 45 N C -1.676 174.036 175.510 0.337 0.000 0.971 45 N CA -0.161 53.065 53.050 0.293 0.000 0.938 45 N CB 0.512 39.145 38.487 0.243 0.000 1.131 45 N HN 0.564 nan 8.380 nan 0.000 0.505 46 F N 3.086 123.235 119.950 0.332 0.000 3.065 46 F HA 0.116 4.643 4.527 0.000 0.000 0.383 46 F C -0.050 176.010 175.800 0.434 0.000 1.259 46 F CA -0.652 57.541 58.000 0.322 0.000 1.217 46 F CB 0.411 39.606 39.000 0.325 0.000 2.042 46 F HN 0.348 nan 8.300 nan 0.000 0.641 47 Y N 1.006 121.593 120.300 0.479 0.000 2.365 47 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 47 Y C 1.875 177.851 175.900 0.126 0.000 1.162 47 Y CA 1.367 59.661 58.100 0.324 0.000 1.260 47 Y CB -0.544 38.165 38.460 0.415 0.000 0.976 47 Y HN 0.504 nan 8.280 nan 0.000 0.548 48 E N -1.308 118.991 120.200 0.166 0.000 2.333 48 E HA -0.120 4.230 4.350 0.000 0.000 0.198 48 E C 0.897 177.008 176.600 -0.816 0.000 1.007 48 E CA 0.978 57.065 56.400 -0.522 0.000 0.845 48 E CB -0.359 28.921 29.700 -0.700 0.000 0.766 48 E HN 0.460 nan 8.360 nan 0.000 0.507 49 F N -0.771 119.061 119.950 -0.197 0.000 2.683 49 F HA 0.416 4.943 4.527 -0.000 0.000 0.306 49 F C 0.700 176.429 175.800 -0.119 0.000 1.102 49 F CA 0.059 57.933 58.000 -0.210 0.000 1.244 49 F CB 1.272 40.095 39.000 -0.296 0.000 1.029 49 F HN -0.027 nan 8.300 nan 0.000 0.545 50 G N 0.076 108.873 108.800 -0.006 0.000 2.484 50 G HA2 -0.098 3.862 3.960 0.000 0.000 0.685 50 G HA3 -0.098 3.862 3.960 0.000 0.000 0.685 50 G C 0.074 174.868 174.900 -0.176 0.000 1.294 50 G CA -0.930 44.111 45.100 -0.098 0.000 0.879 50 G HN 0.075 nan 8.290 nan 0.000 0.646 51 L N -0.021 120.983 121.223 -0.366 0.000 2.179 51 L HA 0.160 4.500 4.340 0.000 0.000 0.208 51 L C 0.957 177.711 176.870 -0.193 0.000 1.096 51 L CA 0.397 54.935 54.840 -0.503 0.000 0.779 51 L CB -0.360 41.355 42.059 -0.573 0.000 0.922 51 L HN 0.460 nan 8.230 nan 0.000 0.443 52 D N 0.810 121.135 120.400 -0.125 0.000 2.372 52 D HA 0.026 4.666 4.640 0.000 0.000 0.243 52 D C 0.964 177.220 176.300 -0.074 0.000 1.121 52 D CA -0.137 53.817 54.000 -0.077 0.000 0.898 52 D CB 1.084 41.851 40.800 -0.055 0.000 1.202 52 D HN -0.086 nan 8.370 nan 0.000 0.428 53 K N 0.994 121.299 120.400 -0.159 0.000 2.281 53 K HA -0.123 4.197 4.320 0.000 0.000 0.203 53 K C 1.310 177.824 176.600 -0.142 0.000 1.046 53 K CA 0.567 56.678 56.287 -0.294 0.000 0.938 53 K CB -0.018 32.061 32.500 -0.701 0.000 0.737 53 K HN 0.423 nan 8.250 nan 0.000 0.458 54 A N 0.691 123.469 122.820 -0.070 0.000 2.169 54 A HA -0.011 4.309 4.320 0.000 0.000 0.210 54 A C 1.397 178.970 177.584 -0.018 0.000 1.168 54 A CA 0.330 52.349 52.037 -0.030 0.000 0.813 54 A CB 0.132 19.120 19.000 -0.020 0.000 0.861 54 A HN 0.056 nan 8.150 nan 0.000 0.481 55 D N 0.936 121.329 120.400 -0.011 0.000 2.104 55 D HA -0.114 4.526 4.640 0.000 0.000 0.194 55 D C -0.445 175.866 176.300 0.018 0.000 0.994 55 D CA 1.738 55.741 54.000 0.006 0.000 0.830 55 D CB -1.158 39.648 40.800 0.009 0.000 0.959 55 D HN 0.356 nan 8.370 nan 0.000 0.452 56 P HA -0.120 nan 4.420 nan 0.000 0.215 56 P C 1.232 178.453 177.300 -0.131 0.000 1.157 56 P CA 1.796 64.902 63.100 0.010 0.000 0.868 56 P CB -0.001 31.821 31.700 0.203 0.000 0.788 57 A N 0.352 123.138 122.820 -0.056 0.000 2.019 57 A HA -0.005 4.315 4.320 0.000 0.000 0.219 57 A C 2.391 179.917 177.584 -0.096 0.000 1.164 57 A CA 1.955 53.949 52.037 -0.073 0.000 0.644 57 A CB -1.400 17.581 19.000 -0.032 0.000 0.805 57 A HN 0.265 nan 8.150 nan 0.000 0.449 58 A N -0.965 121.808 122.820 -0.079 0.000 2.169 58 A HA 0.065 4.385 4.320 0.000 0.000 0.212 58 A C 1.487 179.017 177.584 -0.091 0.000 1.153 58 A CA 1.063 53.058 52.037 -0.070 0.000 0.756 58 A CB -0.101 18.875 19.000 -0.039 0.000 0.813 58 A HN 0.526 nan 8.150 nan 0.000 0.471 59 N N -1.184 117.425 118.700 -0.151 0.000 2.168 59 N HA 0.128 4.868 4.740 0.000 0.000 0.216 59 N C 1.434 176.692 175.510 -0.420 0.000 1.259 59 N CA 0.788 53.748 53.050 -0.152 0.000 0.902 59 N CB 0.056 38.559 38.487 0.028 0.000 1.079 59 N HN 0.308 nan 8.380 nan 0.000 0.507 60 A N 1.006 123.343 122.820 -0.805 0.000 2.186 60 A HA 0.033 4.353 4.320 0.000 0.000 0.219 60 A C 2.179 179.444 177.584 -0.532 0.000 1.159 60 A CA 1.657 52.935 52.037 -1.265 0.000 0.680 60 A CB -0.986 17.427 19.000 -0.979 0.000 0.787 60 A HN 0.289 nan 8.150 nan 0.000 0.467 61 G N 0.265 108.889 108.800 -0.294 0.000 2.462 61 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 61 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 61 G C 1.782 176.632 174.900 -0.083 0.000 1.121 61 G CA 1.455 46.468 45.100 -0.146 0.000 0.758 61 G HN 0.868 nan 8.290 nan 0.000 0.559 62 S N -0.650 115.013 115.700 -0.062 0.000 2.515 62 S HA 0.187 4.657 4.470 0.000 0.000 0.231 62 S C 1.061 175.699 174.600 0.063 0.000 0.987 62 S CA -0.211 57.999 58.200 0.017 0.000 0.936 62 S CB -0.067 63.167 63.200 0.057 0.000 0.766 62 S HN 0.218 nan 8.310 nan 0.000 0.528 63 L N 2.158 123.427 121.223 0.077 0.000 2.331 63 L HA 0.321 4.661 4.340 0.000 0.000 0.278 63 L C -0.403 176.541 176.870 0.123 0.000 1.106 63 L CA -0.231 54.701 54.840 0.154 0.000 0.824 63 L CB 0.824 43.029 42.059 0.242 0.000 1.142 63 L HN 0.171 nan 8.230 nan 0.000 0.443 64 K N 2.874 123.370 120.400 0.160 0.000 2.250 64 K HA 0.128 4.448 4.320 0.000 0.000 0.280 64 K C 0.792 177.563 176.600 0.284 0.000 1.098 64 K CA -0.126 56.255 56.287 0.157 0.000 0.916 64 K CB 0.767 33.341 32.500 0.124 0.000 1.209 64 K HN 0.636 nan 8.250 nan 0.000 0.461 65 T N -1.339 113.339 114.554 0.207 0.000 3.122 65 T HA 0.044 4.394 4.350 0.000 0.000 0.250 65 T C -0.027 174.838 174.700 0.274 0.000 1.067 65 T CA -0.216 62.013 62.100 0.215 0.000 0.966 65 T CB 0.013 68.848 68.868 -0.054 0.000 1.002 65 T HN 0.334 nan 8.240 nan 0.000 0.542 66 D N 2.057 122.549 120.400 0.154 0.000 2.764 66 D HA 0.343 4.983 4.640 0.000 0.000 0.227 66 D C -2.493 173.820 176.300 0.021 0.000 1.347 66 D CA -1.296 52.675 54.000 -0.048 0.000 0.953 66 D CB 2.077 42.554 40.800 -0.538 0.000 1.476 66 D HN 0.102 nan 8.370 nan 0.000 0.585 67 P HA 0.227 nan 4.420 nan 0.000 0.271 67 P C -0.649 176.878 177.300 0.378 0.000 1.244 67 P CA -0.537 62.670 63.100 0.179 0.000 0.793 67 P CB 0.963 32.733 31.700 0.117 0.000 0.984 68 W N -0.794 120.598 121.300 0.153 0.000 3.118 68 W HA 0.321 4.981 4.660 -0.000 0.000 0.328 68 W C -1.679 174.917 176.519 0.128 0.000 1.239 68 W CA -0.481 56.958 57.345 0.157 0.000 1.176 68 W CB 2.667 32.258 29.460 0.218 0.000 1.433 68 W HN 0.237 nan 8.180 nan 0.000 0.562 69 T N 4.797 119.161 114.554 -0.316 0.000 3.066 69 T HA 0.291 4.641 4.350 0.000 0.000 0.318 69 T C -0.852 173.787 174.700 -0.102 0.000 0.979 69 T CA -0.454 61.578 62.100 -0.113 0.000 1.025 69 T CB 0.775 69.564 68.868 -0.131 0.000 1.002 69 T HN 0.299 nan 8.240 nan 0.000 0.453 70 L N 3.803 125.117 121.223 0.152 0.000 2.262 70 L HA 0.554 4.894 4.340 0.000 0.000 0.288 70 L C -0.136 176.813 176.870 0.132 0.000 1.035 70 L CA -0.604 54.360 54.840 0.207 0.000 0.820 70 L CB 0.832 43.090 42.059 0.331 0.000 1.204 70 L HN 0.459 nan 8.230 nan 0.000 0.424 71 K N 5.834 126.287 120.400 0.088 0.000 2.265 71 K HA 0.436 4.756 4.320 0.000 0.000 0.267 71 K C -0.841 175.797 176.600 0.063 0.000 0.994 71 K CA -0.749 55.577 56.287 0.064 0.000 0.860 71 K CB 1.163 33.681 32.500 0.030 0.000 1.099 71 K HN 0.473 nan 8.250 nan 0.000 0.448 72 I N 4.397 125.006 120.570 0.065 0.000 2.306 72 I HA 0.133 4.303 4.170 0.000 0.000 0.288 72 I C 0.554 176.689 176.117 0.030 0.000 1.036 72 I CA -0.112 61.218 61.300 0.049 0.000 1.221 72 I CB 0.003 38.046 38.000 0.072 0.000 1.385 72 I HN 0.679 nan 8.210 nan 0.000 0.472 73 S N 4.216 119.922 115.700 0.011 0.000 2.998 73 S HA 0.965 5.435 4.470 0.000 0.000 0.307 73 S C 0.453 175.053 174.600 -0.000 0.000 1.063 73 S CA -0.045 58.160 58.200 0.008 0.000 0.895 73 S CB 1.629 64.833 63.200 0.006 0.000 1.362 73 S HN 1.082 nan 8.310 nan 0.000 0.657 74 G N 0.985 109.785 108.800 0.001 0.000 2.528 74 G HA2 -0.226 3.734 3.960 0.000 0.000 0.262 74 G HA3 -0.226 3.734 3.960 0.000 0.000 0.262 74 G C -0.259 174.645 174.900 0.007 0.000 1.200 74 G CA 0.393 45.493 45.100 0.001 0.000 0.951 74 G HN 1.022 nan 8.290 nan 0.000 0.566 75 E N 0.369 120.574 120.200 0.009 0.000 2.443 75 E HA 0.464 4.814 4.350 0.000 0.000 0.310 75 E C -0.074 176.535 176.600 0.015 0.000 1.202 75 E CA 0.333 56.742 56.400 0.014 0.000 1.301 75 E CB -0.326 29.386 29.700 0.021 0.000 1.104 75 E HN 0.709 nan 8.360 nan 0.000 0.487 76 V N 1.308 121.232 119.914 0.016 0.000 2.841 76 V HA 0.471 4.591 4.120 0.000 0.000 0.310 76 V C 0.764 176.870 176.094 0.020 0.000 1.090 76 V CA -0.186 62.126 62.300 0.020 0.000 0.930 76 V CB 1.944 33.781 31.823 0.022 0.000 1.014 76 V HN 0.422 nan 8.190 nan 0.000 0.425 77 A N 3.306 126.139 122.820 0.022 0.000 1.975 77 A HA 0.151 4.471 4.320 0.000 0.000 0.215 77 A C 0.981 178.578 177.584 0.022 0.000 1.170 77 A CA 0.884 52.933 52.037 0.020 0.000 0.656 77 A CB 0.062 19.074 19.000 0.020 0.000 0.821 77 A HN 0.689 nan 8.150 nan 0.000 0.449 78 K N 1.205 121.622 120.400 0.028 0.000 2.606 78 K HA 0.260 4.580 4.320 0.000 0.000 0.196 78 K C -2.969 173.652 176.600 0.035 0.000 1.048 78 K CA -1.941 54.364 56.287 0.030 0.000 1.017 78 K CB 1.253 33.773 32.500 0.033 0.000 1.413 78 K HN 0.219 nan 8.250 nan 0.000 0.568 79 P HA -0.017 nan 4.420 nan 0.000 0.267 79 P C -0.381 176.942 177.300 0.039 0.000 1.209 79 P CA 0.166 63.286 63.100 0.033 0.000 0.763 79 P CB 0.584 32.299 31.700 0.025 0.000 0.816 80 L N 0.569 121.822 121.223 0.052 0.000 2.235 80 L HA 0.970 5.310 4.340 0.000 0.000 0.260 80 L C -0.163 176.745 176.870 0.064 0.000 1.025 80 L CA -0.890 53.983 54.840 0.056 0.000 0.836 80 L CB 1.785 43.886 42.059 0.070 0.000 1.395 80 L HN 0.247 nan 8.230 nan 0.000 0.443 81 T N 0.534 115.128 114.554 0.067 0.000 3.172 81 T HA 0.634 4.984 4.350 0.000 0.000 0.320 81 T C -1.520 173.234 174.700 0.089 0.000 1.085 81 T CA -0.306 61.840 62.100 0.075 0.000 1.052 81 T CB 1.148 70.047 68.868 0.052 0.000 1.107 81 T HN 0.438 nan 8.240 nan 0.000 0.458 82 L N 5.059 126.359 121.223 0.127 0.000 2.325 82 L HA 0.637 4.977 4.340 0.000 0.000 0.278 82 L C 0.204 177.174 176.870 0.167 0.000 1.023 82 L CA -0.433 54.493 54.840 0.143 0.000 0.811 82 L CB 1.729 43.906 42.059 0.197 0.000 1.249 82 L HN 0.799 nan 8.230 nan 0.000 0.431 83 D N -1.302 119.190 120.400 0.152 0.000 2.440 83 D HA 0.171 4.811 4.640 0.000 0.000 0.258 83 D C 1.021 177.464 176.300 0.239 0.000 1.092 83 D CA -0.406 53.711 54.000 0.195 0.000 1.016 83 D CB 0.309 41.198 40.800 0.149 0.000 1.141 83 D HN 0.585 nan 8.370 nan 0.000 0.552 84 H N -0.531 118.673 119.070 0.225 0.000 2.325 84 H HA -0.210 4.346 4.556 0.000 0.000 0.293 84 H C 0.961 176.367 175.328 0.129 0.000 1.106 84 H CA 2.549 58.717 56.048 0.200 0.000 1.247 84 H CB 0.114 29.985 29.762 0.182 0.000 1.359 84 H HN 0.435 nan 8.280 nan 0.000 0.488 85 D N -0.395 120.098 120.400 0.155 0.000 2.178 85 D HA -0.125 4.515 4.640 0.000 0.000 0.202 85 D C 1.501 177.814 176.300 0.022 0.000 0.974 85 D CA 1.111 55.162 54.000 0.085 0.000 0.841 85 D CB -0.108 40.763 40.800 0.117 0.000 0.953 85 D HN 0.520 nan 8.370 nan 0.000 0.478 86 D N 0.937 121.360 120.400 0.038 0.000 2.149 86 D HA -0.120 4.520 4.640 0.000 0.000 0.198 86 D C 2.371 178.694 176.300 0.038 0.000 0.990 86 D CA 0.352 54.358 54.000 0.012 0.000 0.839 86 D CB -0.298 40.526 40.800 0.039 0.000 0.948 86 D HN 0.279 nan 8.370 nan 0.000 0.460 87 L N 0.410 121.672 121.223 0.065 0.000 2.081 87 L HA -0.179 4.161 4.340 0.000 0.000 0.212 87 L C 2.211 179.175 176.870 0.156 0.000 1.080 87 L CA 1.682 56.605 54.840 0.138 0.000 0.754 87 L CB -0.691 41.371 42.059 0.006 0.000 0.893 87 L HN 0.146 nan 8.230 nan 0.000 0.433 88 T N -4.069 110.516 114.554 0.051 0.000 2.990 88 T HA 0.130 4.480 4.350 0.000 0.000 0.250 88 T C 1.792 176.528 174.700 0.061 0.000 1.041 88 T CA -0.151 61.996 62.100 0.077 0.000 1.010 88 T CB 0.277 69.172 68.868 0.045 0.000 1.003 88 T HN 0.253 nan 8.240 nan 0.000 0.499 89 R N 0.057 120.565 120.500 0.013 0.000 2.221 89 R HA 0.381 4.721 4.340 0.000 0.000 0.195 89 R C 2.461 178.693 176.300 -0.112 0.000 0.956 89 R CA -0.416 55.669 56.100 -0.024 0.000 1.064 89 R CB 0.040 30.329 30.300 -0.018 0.000 1.049 89 R HN -0.039 nan 8.270 nan 0.000 0.534 90 R N 0.731 121.109 120.500 -0.204 0.000 2.081 90 R HA 0.030 4.370 4.340 0.000 0.000 0.235 90 R C -0.180 175.674 176.300 -0.743 0.000 1.131 90 R CA 1.389 57.187 56.100 -0.502 0.000 0.960 90 R CB 0.035 29.935 30.300 -0.667 0.000 0.856 90 R HN 0.000 nan 8.270 nan 0.000 0.436 91 F N 0.634 120.381 119.950 -0.339 0.000 2.546 91 F HA 0.427 4.954 4.527 0.000 0.000 0.320 91 F C -1.858 173.849 175.800 -0.155 0.000 1.076 91 F CA -2.808 54.983 58.000 -0.348 0.000 0.928 91 F CB 1.493 40.022 39.000 -0.786 0.000 1.189 91 F HN -0.089 nan 8.300 nan 0.000 0.465 92 P HA 0.102 nan 4.420 nan 0.000 0.271 92 P C -0.808 176.619 177.300 0.211 0.000 1.226 92 P CA -0.098 63.090 63.100 0.146 0.000 0.765 92 P CB 0.747 32.524 31.700 0.128 0.000 0.835 93 L N 3.770 125.125 121.223 0.221 0.000 2.417 93 L HA 0.265 4.605 4.340 0.000 0.000 0.268 93 L C 1.131 178.152 176.870 0.253 0.000 1.158 93 L CA 0.462 55.453 54.840 0.252 0.000 0.819 93 L CB -0.192 42.023 42.059 0.260 0.000 1.112 93 L HN 0.431 nan 8.230 nan 0.000 0.458 94 E N 1.058 121.364 120.200 0.177 0.000 2.343 94 E HA 0.392 4.742 4.350 0.000 0.000 0.270 94 E C -1.231 175.366 176.600 -0.006 0.000 0.895 94 E CA -0.841 55.660 56.400 0.167 0.000 0.767 94 E CB 2.430 32.230 29.700 0.167 0.000 1.248 94 E HN 0.473 nan 8.360 nan 0.000 0.440 95 E N 2.332 122.538 120.200 0.009 0.000 2.156 95 E HA 0.285 4.635 4.350 0.000 0.000 0.279 95 E C -0.973 175.576 176.600 -0.085 0.000 0.965 95 E CA -0.521 55.752 56.400 -0.211 0.000 0.789 95 E CB 0.801 30.358 29.700 -0.238 0.000 1.098 95 E HN 0.326 nan 8.360 nan 0.000 0.397 96 R N 4.634 124.993 120.500 -0.235 0.000 2.532 96 R HA 0.422 4.762 4.340 0.000 0.000 0.297 96 R C -0.524 175.571 176.300 -0.343 0.000 0.984 96 R CA -0.679 55.231 56.100 -0.317 0.000 0.884 96 R CB 1.534 31.297 30.300 -0.896 0.000 1.182 96 R HN 0.545 nan 8.270 nan 0.000 0.442 97 I N 4.423 124.939 120.570 -0.090 0.000 2.282 97 I HA 0.244 4.414 4.170 0.000 0.000 0.290 97 I C -0.387 175.880 176.117 0.251 0.000 1.090 97 I CA -0.178 61.115 61.300 -0.010 0.000 1.231 97 I CB 0.130 38.151 38.000 0.033 0.000 1.434 97 I HN 0.431 nan 8.210 nan 0.000 0.487 98 Y N 5.434 125.835 120.300 0.168 0.000 2.457 98 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 98 Y C 0.546 176.607 175.900 0.268 0.000 1.119 98 Y CA -1.464 56.814 58.100 0.296 0.000 1.143 98 Y CB 1.728 40.361 38.460 0.287 0.000 1.230 98 Y HN 0.479 nan 8.280 nan 0.000 0.469 99 R N 1.973 122.772 120.500 0.498 0.000 2.528 99 R HA 0.508 4.848 4.340 0.000 0.000 0.271 99 R C -0.878 175.611 176.300 0.314 0.000 1.056 99 R CA -0.809 55.491 56.100 0.333 0.000 1.117 99 R CB 1.088 31.532 30.300 0.240 0.000 1.085 99 R HN 0.466 nan 8.270 nan 0.000 0.530 100 M N 2.536 122.288 119.600 0.254 0.000 2.093 100 M HA 0.250 4.730 4.480 0.000 0.000 0.297 100 M C -1.361 174.975 176.300 0.059 0.000 0.938 100 M CA -1.052 54.360 55.300 0.187 0.000 0.920 100 M CB 1.450 34.230 32.600 0.299 0.000 1.517 100 M HN 0.695 nan 8.290 nan 0.000 0.427 101 R N 4.036 124.520 120.500 -0.027 0.000 2.265 101 R HA 0.461 4.801 4.340 0.000 0.000 0.328 101 R C -1.097 175.083 176.300 -0.200 0.000 0.969 101 R CA -0.205 55.843 56.100 -0.086 0.000 0.832 101 R CB 0.690 30.992 30.300 0.003 0.000 1.139 101 R HN 0.792 nan 8.270 nan 0.000 0.457 102 C N 4.032 123.016 119.300 -0.526 0.000 2.459 102 C HA 0.303 4.763 4.460 0.000 0.000 0.374 102 C C 1.853 176.632 174.990 -0.353 0.000 1.241 102 C CA -0.614 58.033 59.018 -0.618 0.000 2.352 102 C CB 0.831 27.745 27.740 -1.377 0.000 2.490 102 C HN 0.851 nan 8.230 nan 0.000 0.583 103 V N 3.064 122.822 119.914 -0.259 0.000 2.626 103 V HA -0.084 4.036 4.120 0.000 0.000 0.252 103 V C 2.161 178.190 176.094 -0.108 0.000 1.067 103 V CA 2.208 64.311 62.300 -0.328 0.000 1.081 103 V CB -0.665 31.020 31.823 -0.231 0.000 0.686 103 V HN 0.989 nan 8.190 nan 0.000 0.468 104 E N 0.189 120.250 120.200 -0.232 0.000 2.510 104 E HA 0.078 4.428 4.350 0.000 0.000 0.202 104 E C 1.173 177.501 176.600 -0.453 0.000 1.072 104 E CA 0.588 56.780 56.400 -0.347 0.000 0.883 104 E CB -0.204 29.428 29.700 -0.114 0.000 0.818 104 E HN 0.691 nan 8.360 nan 0.000 0.548 105 A N 0.081 122.719 122.820 -0.303 0.000 3.335 105 A HA -0.120 4.200 4.320 0.000 0.000 0.228 105 A C -0.190 177.395 177.584 0.003 0.000 1.322 105 A CA 0.780 52.720 52.037 -0.162 0.000 1.050 105 A CB -2.402 16.436 19.000 -0.270 0.000 1.126 105 A HN 0.488 nan 8.150 nan 0.000 0.793 106 W N -0.308 120.983 121.300 -0.014 0.000 2.761 106 W HA 0.792 5.452 4.660 0.000 0.000 0.340 106 W C -0.068 176.498 176.519 0.078 0.000 1.072 106 W CA -0.245 57.117 57.345 0.028 0.000 1.215 106 W CB 1.193 30.687 29.460 0.057 0.000 1.420 106 W HN 1.009 nan 8.180 nan 0.000 0.519 107 S N 2.400 118.338 115.700 0.395 0.000 2.661 107 S HA 0.866 5.336 4.470 0.000 0.000 0.285 107 S C -0.736 174.079 174.600 0.358 0.000 1.138 107 S CA -0.967 57.411 58.200 0.296 0.000 0.855 107 S CB 2.635 65.988 63.200 0.256 0.000 1.136 107 S HN 0.622 nan 8.310 nan 0.000 0.484 108 M N 0.380 120.173 119.600 0.322 0.000 2.779 108 M HA 0.582 5.062 4.480 0.000 0.000 0.277 108 M C -1.723 174.776 176.300 0.333 0.000 1.284 108 M CA -0.937 54.497 55.300 0.223 0.000 0.801 108 M CB 2.277 34.987 32.600 0.183 0.000 1.712 108 M HN 0.470 nan 8.290 nan 0.000 0.453 109 V N 1.962 122.037 119.914 0.267 0.000 2.447 109 V HA 0.520 4.640 4.120 0.000 0.000 0.292 109 V C -0.951 175.121 176.094 -0.036 0.000 1.021 109 V CA -0.637 61.778 62.300 0.192 0.000 0.850 109 V CB 1.916 33.894 31.823 0.259 0.000 1.005 109 V HN 0.597 nan 8.190 nan 0.000 0.426 110 V N 7.107 126.887 119.914 -0.223 0.000 2.555 110 V HA 0.544 4.664 4.120 0.000 0.000 0.302 110 V C -2.294 173.330 176.094 -0.783 0.000 1.038 110 V CA -1.925 59.967 62.300 -0.680 0.000 0.887 110 V CB 2.681 33.711 31.823 -1.322 0.000 0.991 110 V HN 0.717 nan 8.190 nan 0.000 0.434 111 P HA 0.211 nan 4.420 nan 0.000 0.219 111 P C -0.655 176.279 177.300 -0.610 0.000 1.847 111 P CA -0.429 62.286 63.100 -0.641 0.000 1.110 111 P CB 0.026 31.319 31.700 -0.679 0.000 1.839 112 W N 2.966 124.057 121.300 -0.348 0.000 2.034 112 W HA 0.341 5.001 4.660 -0.000 0.000 0.357 112 W C 0.768 177.048 176.519 -0.399 0.000 1.326 112 W CA -0.385 56.759 57.345 -0.335 0.000 1.318 112 W CB 0.454 29.719 29.460 -0.325 0.000 1.193 112 W HN 0.129 nan 8.180 nan 0.000 0.620 113 I N 1.547 122.087 120.570 -0.049 0.000 2.534 113 I HA 0.716 4.886 4.170 0.000 0.000 0.288 113 I C 0.345 176.393 176.117 -0.114 0.000 1.077 113 I CA -0.451 60.733 61.300 -0.193 0.000 1.051 113 I CB 1.664 39.488 38.000 -0.293 0.000 1.234 113 I HN 0.601 nan 8.210 nan 0.000 0.425 114 G N 4.808 113.542 108.800 -0.110 0.000 2.341 114 G HA2 0.544 4.504 3.960 0.000 0.000 0.299 114 G HA3 0.544 4.504 3.960 0.000 0.000 0.299 114 G C -1.906 172.973 174.900 -0.035 0.000 1.274 114 G CA -0.655 44.368 45.100 -0.128 0.000 0.853 114 G HN 0.503 nan 8.290 nan 0.000 0.493 115 F N -0.941 118.929 119.950 -0.134 0.000 2.577 115 F HA 0.855 5.382 4.527 0.000 0.000 0.318 115 F C -2.560 173.076 175.800 -0.274 0.000 1.065 115 F CA -3.133 54.767 58.000 -0.167 0.000 0.929 115 F CB 1.780 40.689 39.000 -0.152 0.000 1.237 115 F HN 0.350 nan 8.300 nan 0.000 0.468 116 P HA -0.028 nan 4.420 nan 0.000 0.267 116 P C 0.683 177.752 177.300 -0.385 0.000 1.205 116 P CA -0.147 62.728 63.100 -0.375 0.000 0.765 116 P CB 1.537 32.891 31.700 -0.578 0.000 0.828 117 L N 4.732 125.788 121.223 -0.278 0.000 2.129 117 L HA -0.224 4.116 4.340 0.000 0.000 0.212 117 L C 2.427 179.260 176.870 -0.061 0.000 1.087 117 L CA 2.223 56.982 54.840 -0.136 0.000 0.757 117 L CB -1.753 40.295 42.059 -0.018 0.000 0.896 117 L HN 0.543 nan 8.230 nan 0.000 0.434 118 H N -1.863 117.217 119.070 0.017 0.000 2.456 118 H HA -0.095 4.461 4.556 0.000 0.000 0.296 118 H C 1.900 177.240 175.328 0.020 0.000 1.079 118 H CA 1.635 57.699 56.048 0.026 0.000 1.322 118 H CB -0.615 29.162 29.762 0.025 0.000 1.388 118 H HN 0.367 nan 8.280 nan 0.000 0.538 119 K N 0.292 120.619 120.400 -0.122 0.000 2.155 119 K HA 0.034 4.354 4.320 0.000 0.000 0.203 119 K C 2.108 178.675 176.600 -0.054 0.000 1.052 119 K CA 0.816 57.096 56.287 -0.011 0.000 0.948 119 K CB 0.055 32.484 32.500 -0.119 0.000 0.728 119 K HN 0.307 nan 8.250 nan 0.000 0.448 120 L N 1.090 122.176 121.223 -0.228 0.000 2.072 120 L HA -0.104 4.236 4.340 0.000 0.000 0.205 120 L C 2.050 178.977 176.870 0.094 0.000 1.079 120 L CA 1.127 55.921 54.840 -0.077 0.000 0.752 120 L CB -0.113 41.929 42.059 -0.028 0.000 0.906 120 L HN 0.223 nan 8.230 nan 0.000 0.436 121 L N -0.309 120.960 121.223 0.076 0.000 2.083 121 L HA -0.179 4.161 4.340 0.000 0.000 0.209 121 L C 2.834 179.762 176.870 0.098 0.000 1.083 121 L CA 1.054 55.947 54.840 0.088 0.000 0.752 121 L CB -0.743 41.369 42.059 0.088 0.000 0.899 121 L HN 0.295 nan 8.230 nan 0.000 0.433 122 A N 0.096 122.987 122.820 0.118 0.000 1.940 122 A HA -0.195 4.125 4.320 0.000 0.000 0.219 122 A C 2.286 179.935 177.584 0.108 0.000 1.176 122 A CA 1.363 53.467 52.037 0.112 0.000 0.631 122 A CB -0.638 18.442 19.000 0.135 0.000 0.814 122 A HN 0.346 nan 8.150 nan 0.000 0.446 123 L N -0.928 120.379 121.223 0.140 0.000 2.012 123 L HA -0.236 4.104 4.340 0.000 0.000 0.210 123 L C 2.998 179.925 176.870 0.095 0.000 1.073 123 L CA 1.383 56.302 54.840 0.131 0.000 0.748 123 L CB -0.510 41.663 42.059 0.190 0.000 0.891 123 L HN 0.476 nan 8.230 nan 0.000 0.431 124 A N -0.902 121.975 122.820 0.095 0.000 2.119 124 A HA -0.125 4.195 4.320 0.000 0.000 0.217 124 A C 0.632 178.248 177.584 0.053 0.000 1.153 124 A CA 0.248 52.328 52.037 0.070 0.000 0.692 124 A CB -0.317 18.724 19.000 0.068 0.000 0.799 124 A HN 0.582 nan 8.150 nan 0.000 0.458 125 E N -0.406 119.827 120.200 0.055 0.000 2.513 125 E HA -0.139 4.211 4.350 0.000 0.000 0.156 125 E C -2.407 174.213 176.600 0.034 0.000 1.740 125 E CA 0.280 56.706 56.400 0.043 0.000 0.646 125 E CB -1.427 28.295 29.700 0.036 0.000 1.080 125 E HN 0.558 nan 8.360 nan 0.000 0.345 126 P HA -0.064 nan 4.420 nan 0.000 0.268 126 P C 0.424 177.736 177.300 0.020 0.000 1.205 126 P CA 0.149 63.264 63.100 0.025 0.000 0.771 126 P CB 0.766 32.481 31.700 0.026 0.000 0.858 127 T N -1.318 113.246 114.554 0.017 0.000 2.766 127 T HA 0.082 4.432 4.350 0.000 0.000 0.295 127 T C 1.573 176.280 174.700 0.012 0.000 1.024 127 T CA 0.059 62.167 62.100 0.014 0.000 1.018 127 T CB -0.183 68.694 68.868 0.014 0.000 1.002 127 T HN 0.417 nan 8.240 nan 0.000 0.532 128 S N 0.464 116.169 115.700 0.009 0.000 2.507 128 S HA -0.081 4.389 4.470 0.000 0.000 0.235 128 S C 1.257 175.862 174.600 0.008 0.000 0.988 128 S CA 0.344 58.547 58.200 0.006 0.000 0.944 128 S CB -0.562 62.642 63.200 0.005 0.000 0.762 128 S HN 0.731 nan 8.310 nan 0.000 0.526 129 N N 1.745 120.452 118.700 0.012 0.000 2.280 129 N HA 0.313 5.053 4.740 0.000 0.000 0.192 129 N C 0.113 175.638 175.510 0.026 0.000 1.109 129 N CA 0.465 53.526 53.050 0.018 0.000 0.855 129 N CB 0.412 38.910 38.487 0.019 0.000 0.974 129 N HN 0.545 nan 8.380 nan 0.000 0.482 130 A N 0.872 123.704 122.820 0.020 0.000 2.354 130 A HA 0.267 4.587 4.320 0.000 0.000 0.281 130 A C 0.937 178.525 177.584 0.006 0.000 1.174 130 A CA -0.004 52.049 52.037 0.027 0.000 0.828 130 A CB 0.536 19.549 19.000 0.021 0.000 1.099 130 A HN 0.083 nan 8.150 nan 0.000 0.516 131 K N 0.978 121.390 120.400 0.019 0.000 2.464 131 K HA 0.208 4.528 4.320 0.000 0.000 0.206 131 K C -1.100 175.292 176.600 -0.346 0.000 1.186 131 K CA 0.485 56.690 56.287 -0.137 0.000 0.990 131 K CB 0.675 33.114 32.500 -0.101 0.000 1.003 131 K HN 0.760 nan 8.250 nan 0.000 0.562 132 Y N -0.550 119.773 120.300 0.038 0.000 2.615 132 Y HA 0.380 4.930 4.550 -0.000 0.000 0.341 132 Y C -0.660 175.250 175.900 0.018 0.000 1.089 132 Y CA -1.225 56.913 58.100 0.063 0.000 1.049 132 Y CB 1.831 40.322 38.460 0.053 0.000 1.296 132 Y HN -0.424 nan 8.280 nan 0.000 0.470 133 V N 1.821 121.850 119.914 0.192 0.000 2.448 133 V HA 0.797 4.918 4.120 0.000 0.000 0.295 133 V C -0.532 175.460 176.094 -0.169 0.000 1.025 133 V CA -0.854 61.396 62.300 -0.083 0.000 0.859 133 V CB 1.285 32.993 31.823 -0.192 0.000 0.988 133 V HN 0.826 nan 8.190 nan 0.000 0.431 134 A N 5.275 127.946 122.820 -0.248 0.000 2.288 134 A HA 0.899 5.219 4.320 0.000 0.000 0.320 134 A C -0.975 176.442 177.584 -0.277 0.000 1.217 134 A CA -0.283 51.675 52.037 -0.131 0.000 0.840 134 A CB 0.362 19.340 19.000 -0.038 0.000 1.179 134 A HN 0.603 nan 8.150 nan 0.000 0.504 135 F N 0.607 120.601 119.950 0.073 0.000 2.458 135 F HA 0.656 5.183 4.527 -0.000 0.000 0.330 135 F C 0.557 176.414 175.800 0.096 0.000 1.082 135 F CA -0.439 57.607 58.000 0.077 0.000 0.995 135 F CB 1.878 40.916 39.000 0.063 0.000 1.170 135 F HN 0.653 nan 8.300 nan 0.000 0.478 136 E N 0.729 121.100 120.200 0.285 0.000 2.275 136 E HA 0.373 4.723 4.350 0.000 0.000 0.270 136 E C -1.317 175.438 176.600 0.258 0.000 0.882 136 E CA -0.588 55.952 56.400 0.233 0.000 0.758 136 E CB 1.709 31.497 29.700 0.146 0.000 1.195 136 E HN 0.636 nan 8.360 nan 0.000 0.419 137 T N 3.488 118.217 114.554 0.292 0.000 2.868 137 T HA 0.226 4.576 4.350 0.000 0.000 0.292 137 T C 0.689 175.570 174.700 0.301 0.000 1.028 137 T CA -0.388 61.902 62.100 0.316 0.000 1.059 137 T CB 0.487 69.564 68.868 0.347 0.000 0.991 137 T HN 0.520 nan 8.240 nan 0.000 0.531 138 I N 1.783 122.549 120.570 0.327 0.000 2.892 138 I HA 0.136 4.306 4.170 0.000 0.000 0.287 138 I C -0.817 175.453 176.117 0.255 0.000 1.205 138 I CA -0.263 61.173 61.300 0.227 0.000 1.409 138 I CB 0.341 38.476 38.000 0.224 0.000 1.367 138 I HN 0.635 nan 8.210 nan 0.000 0.597 139 Y N 6.739 127.068 120.300 0.048 0.000 2.388 139 Y HA 0.636 5.186 4.550 0.000 0.000 0.328 139 Y C -0.458 175.441 175.900 -0.003 0.000 0.963 139 Y CA -0.653 57.467 58.100 0.032 0.000 1.240 139 Y CB 1.141 39.622 38.460 0.035 0.000 1.118 139 Y HN 0.593 nan 8.280 nan 0.000 0.484 140 A N 8.713 131.294 122.820 -0.399 0.000 3.300 140 A HA 0.332 4.652 4.320 0.000 0.000 0.300 140 A C -2.313 175.015 177.584 -0.426 0.000 1.099 140 A CA -1.137 50.706 52.037 -0.323 0.000 0.846 140 A CB 0.213 19.147 19.000 -0.111 0.000 1.255 140 A HN 0.597 nan 8.150 nan 0.000 0.519 141 P HA -0.258 nan 4.420 nan 0.000 0.217 141 P C 0.490 177.624 177.300 -0.277 0.000 1.162 141 P CA 1.704 64.515 63.100 -0.481 0.000 0.901 141 P CB -0.091 31.341 31.700 -0.446 0.000 0.793 142 E N -0.157 119.925 120.200 -0.196 0.000 1.892 142 E HA 0.173 4.523 4.350 0.000 0.000 0.271 142 E C 0.827 177.369 176.600 -0.097 0.000 1.146 142 E CA -0.380 55.948 56.400 -0.121 0.000 1.096 142 E CB 0.252 29.905 29.700 -0.078 0.000 1.155 142 E HN 0.245 nan 8.360 nan 0.000 0.458 143 Q N 2.283 122.019 119.800 -0.107 0.000 1.228 143 Q HA 0.077 4.417 4.340 0.000 0.000 0.126 143 Q C -0.750 175.219 176.000 -0.052 0.000 0.604 143 Q CA 0.007 55.787 55.803 -0.039 0.000 0.594 143 Q CB 0.365 29.089 28.738 -0.023 0.000 1.042 143 Q HN 0.570 nan 8.270 nan 0.000 0.321 144 M N 2.785 122.228 119.600 -0.262 0.000 2.007 144 M HA 0.321 4.801 4.480 0.000 0.000 0.285 144 M C -2.132 173.900 176.300 -0.446 0.000 0.893 144 M CA -1.772 53.173 55.300 -0.592 0.000 0.925 144 M CB 1.747 33.862 32.600 -0.808 0.000 1.568 144 M HN -0.069 nan 8.290 nan 0.000 0.414 145 P HA -0.176 nan 4.420 nan 0.000 0.216 145 P C 1.279 178.442 177.300 -0.228 0.000 1.150 145 P CA 1.911 64.895 63.100 -0.192 0.000 0.843 145 P CB 0.107 31.750 31.700 -0.095 0.000 0.787 146 G N 0.249 108.854 108.800 -0.324 0.000 2.448 146 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 146 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 146 G C 1.509 176.193 174.900 -0.360 0.000 1.127 146 G CA 0.295 45.219 45.100 -0.294 0.000 0.766 146 G HN 0.381 nan 8.290 nan 0.000 0.552 147 Q N -0.510 118.978 119.800 -0.521 0.000 2.482 147 Q HA 0.099 4.439 4.340 0.000 0.000 0.209 147 Q C 2.005 177.912 176.000 -0.154 0.000 0.961 147 Q CA 0.315 55.858 55.803 -0.433 0.000 0.945 147 Q CB 0.210 28.645 28.738 -0.506 0.000 1.012 147 Q HN 0.570 nan 8.270 nan 0.000 0.515 148 Q N -0.293 119.425 119.800 -0.135 0.000 2.391 148 Q HA 0.053 4.393 4.340 0.000 0.000 0.243 148 Q C -0.336 175.659 176.000 -0.008 0.000 0.874 148 Q CA 0.205 55.972 55.803 -0.060 0.000 0.950 148 Q CB 0.955 29.646 28.738 -0.079 0.000 1.103 148 Q HN 0.119 nan 8.270 nan 0.000 0.544 149 D N -0.554 119.843 120.400 -0.004 0.000 2.629 149 D HA 0.172 4.812 4.640 0.000 0.000 0.250 149 D C 0.759 177.103 176.300 0.073 0.000 1.126 149 D CA -0.393 53.632 54.000 0.042 0.000 0.852 149 D CB 1.058 41.887 40.800 0.048 0.000 1.335 149 D HN -0.214 nan 8.370 nan 0.000 0.518 150 R N 2.624 123.187 120.500 0.105 0.000 2.119 150 R HA -0.176 4.164 4.340 0.000 0.000 0.246 150 R C 1.702 178.095 176.300 0.155 0.000 1.146 150 R CA 1.262 57.439 56.100 0.129 0.000 0.962 150 R CB -0.624 29.751 30.300 0.125 0.000 0.863 150 R HN 0.603 nan 8.270 nan 0.000 0.442 151 F N 0.807 120.774 119.950 0.027 0.000 2.187 151 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 151 F C 2.177 177.974 175.800 -0.006 0.000 1.091 151 F CA 0.653 58.662 58.000 0.015 0.000 1.308 151 F CB 0.052 39.057 39.000 0.008 0.000 1.030 151 F HN -0.189 nan 8.300 nan 0.000 0.487 152 I N 0.793 121.277 120.570 -0.142 0.000 2.163 152 I HA -0.232 3.938 4.170 0.000 0.000 0.243 152 I C 2.695 178.665 176.117 -0.245 0.000 1.085 152 I CA 1.783 62.944 61.300 -0.232 0.000 1.347 152 I CB -2.250 35.695 38.000 -0.093 0.000 1.044 152 I HN 0.273 nan 8.210 nan 0.000 0.408 153 G N -0.649 108.092 108.800 -0.098 0.000 2.650 153 G HA2 0.162 4.122 3.960 0.000 0.000 0.214 153 G HA3 0.162 4.122 3.960 0.000 0.000 0.214 153 G C 1.398 176.385 174.900 0.145 0.000 1.136 153 G CA 0.673 45.809 45.100 0.061 0.000 0.789 153 G HN 0.629 nan 8.290 nan 0.000 0.536 154 G N -1.134 107.649 108.800 -0.029 0.000 2.143 154 G HA2 0.193 4.153 3.960 0.000 0.000 0.249 154 G HA3 0.193 4.153 3.960 0.000 0.000 0.249 154 G C 1.267 176.242 174.900 0.125 0.000 0.981 154 G CA 0.858 45.981 45.100 0.037 0.000 0.665 154 G HN 1.854 nan 8.290 nan 0.000 0.528 155 G N -1.327 107.530 108.800 0.095 0.000 2.179 155 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 155 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 155 G C 0.559 175.392 174.900 -0.111 0.000 0.977 155 G CA 0.622 45.739 45.100 0.028 0.000 0.641 155 G HN 1.402 nan 8.290 nan 0.000 0.533 156 L N 0.197 121.290 121.223 -0.216 0.000 2.439 156 L HA 0.325 4.665 4.340 0.000 0.000 0.269 156 L C 1.048 177.537 176.870 -0.635 0.000 1.179 156 L CA -0.205 54.289 54.840 -0.576 0.000 0.828 156 L CB 0.784 42.347 42.059 -0.827 0.000 1.106 156 L HN 0.173 nan 8.230 nan 0.000 0.467 157 K N 2.789 122.856 120.400 -0.554 0.000 2.250 157 K HA 0.226 4.546 4.320 0.000 0.000 0.285 157 K C -1.056 175.297 176.600 -0.413 0.000 1.097 157 K CA -0.308 55.764 56.287 -0.359 0.000 0.913 157 K CB 0.224 32.575 32.500 -0.249 0.000 1.179 157 K HN 0.269 nan 8.250 nan 0.000 0.462 158 Y N 4.213 124.515 120.300 0.003 0.000 2.307 158 Y HA 0.227 4.777 4.550 0.000 0.000 0.324 158 Y C -1.330 174.571 175.900 0.001 0.000 1.238 158 Y CA -1.784 56.363 58.100 0.079 0.000 1.280 158 Y CB 0.285 38.872 38.460 0.211 0.000 1.248 158 Y HN 0.608 nan 8.280 nan 0.000 0.508 159 P HA -0.034 nan 4.420 nan 0.000 0.274 159 P C -1.169 176.293 177.300 0.270 0.000 1.246 159 P CA -0.319 63.018 63.100 0.395 0.000 0.795 159 P CB 0.650 32.535 31.700 0.307 0.000 1.006 160 Y N 1.017 121.464 120.300 0.245 0.000 2.511 160 Y HA 0.279 4.829 4.550 0.000 0.000 0.332 160 Y C -0.028 175.918 175.900 0.076 0.000 1.177 160 Y CA 0.485 58.636 58.100 0.085 0.000 1.422 160 Y CB 0.459 39.019 38.460 0.166 0.000 1.271 160 Y HN 0.181 nan 8.280 nan 0.000 0.550 161 V N 6.244 126.137 119.914 -0.035 0.000 2.925 161 V HA 0.571 4.691 4.120 0.000 0.000 0.311 161 V C -1.085 175.040 176.094 0.051 0.000 1.104 161 V CA -0.404 61.945 62.300 0.082 0.000 0.954 161 V CB 2.051 33.883 31.823 0.014 0.000 1.022 161 V HN 0.900 nan 8.190 nan 0.000 0.427 162 E N 1.951 122.276 120.200 0.208 0.000 2.446 162 E HA 0.831 5.181 4.350 0.000 0.000 0.269 162 E C -0.619 176.186 176.600 0.342 0.000 0.977 162 E CA -0.162 56.364 56.400 0.210 0.000 0.854 162 E CB 2.327 32.136 29.700 0.182 0.000 1.545 162 E HN 1.094 nan 8.360 nan 0.000 0.448 163 G N -0.028 108.953 108.800 0.302 0.000 2.646 163 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 163 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 163 G C -1.712 173.367 174.900 0.299 0.000 1.445 163 G CA -0.508 44.842 45.100 0.417 0.000 0.814 163 G HN 0.225 nan 8.290 nan 0.000 0.495 164 L N -0.232 121.279 121.223 0.480 0.000 2.415 164 L HA 0.598 4.938 4.340 0.000 0.000 0.256 164 L C 0.338 177.549 176.870 0.569 0.000 1.010 164 L CA -1.053 54.032 54.840 0.408 0.000 0.826 164 L CB 2.728 44.984 42.059 0.328 0.000 1.405 164 L HN 0.539 nan 8.230 nan 0.000 0.410 165 R N 0.088 120.902 120.500 0.523 0.000 2.641 165 R HA 0.110 4.450 4.340 0.000 0.000 0.269 165 R C 0.933 177.309 176.300 0.127 0.000 1.074 165 R CA -0.372 55.860 56.100 0.220 0.000 1.133 165 R CB 0.651 31.108 30.300 0.262 0.000 1.029 165 R HN 0.466 nan 8.270 nan 0.000 0.488 166 L N 2.716 123.920 121.223 -0.031 0.000 2.042 166 L HA -0.232 4.108 4.340 0.000 0.000 0.210 166 L C 1.542 178.451 176.870 0.065 0.000 1.076 166 L CA 2.204 57.060 54.840 0.025 0.000 0.749 166 L CB -0.573 41.469 42.059 -0.028 0.000 0.893 166 L HN 0.833 nan 8.230 nan 0.000 0.432 167 D N -1.373 119.051 120.400 0.040 0.000 2.178 167 D HA -0.222 4.418 4.640 0.000 0.000 0.201 167 D C 1.726 178.101 176.300 0.125 0.000 0.980 167 D CA 1.513 55.541 54.000 0.046 0.000 0.842 167 D CB -0.504 40.287 40.800 -0.014 0.000 0.948 167 D HN 0.572 nan 8.370 nan 0.000 0.472 168 E N 0.606 120.926 120.200 0.200 0.000 2.046 168 E HA -0.028 4.322 4.350 0.000 0.000 0.190 168 E C 2.283 179.098 176.600 0.359 0.000 0.982 168 E CA 1.067 57.684 56.400 0.361 0.000 0.800 168 E CB -0.197 29.765 29.700 0.437 0.000 0.756 168 E HN 0.380 nan 8.360 nan 0.000 0.449 169 A N 1.180 124.159 122.820 0.265 0.000 1.972 169 A HA -0.148 4.172 4.320 0.000 0.000 0.219 169 A C 2.032 179.748 177.584 0.220 0.000 1.169 169 A CA 1.197 53.380 52.037 0.244 0.000 0.635 169 A CB -0.212 18.930 19.000 0.236 0.000 0.810 169 A HN 0.129 nan 8.150 nan 0.000 0.446 170 M N -0.321 119.395 119.600 0.194 0.000 2.561 170 M HA 0.065 4.545 4.480 0.000 0.000 0.238 170 M C 0.624 177.023 176.300 0.166 0.000 1.131 170 M CA 0.230 55.631 55.300 0.169 0.000 1.046 170 M CB -1.024 31.627 32.600 0.084 0.000 1.532 170 M HN 0.457 nan 8.290 nan 0.000 0.497 171 H N 3.386 122.534 119.070 0.130 0.000 2.848 171 H HA 0.051 4.607 4.556 0.000 0.000 0.341 171 H C -1.562 173.859 175.328 0.154 0.000 1.060 171 H CA -0.761 55.328 56.048 0.069 0.000 1.444 171 H CB 1.306 31.062 29.762 -0.009 0.000 1.446 171 H HN -0.010 nan 8.280 nan 0.000 0.583 172 P HA -0.195 nan 4.420 nan 0.000 0.218 172 P C 1.572 178.984 177.300 0.186 0.000 1.146 172 P CA 0.572 63.747 63.100 0.124 0.000 0.813 172 P CB 0.393 32.097 31.700 0.007 0.000 0.778 173 L N -0.299 121.139 121.223 0.358 0.000 2.240 173 L HA 0.063 4.403 4.340 0.000 0.000 0.211 173 L C 1.300 178.196 176.870 0.043 0.000 1.106 173 L CA 1.215 56.130 54.840 0.125 0.000 0.793 173 L CB -1.447 40.684 42.059 0.119 0.000 0.927 173 L HN 0.010 nan 8.230 nan 0.000 0.446 174 T N 0.921 115.587 114.554 0.186 0.000 2.794 174 T HA 0.456 4.806 4.350 0.000 0.000 0.296 174 T C -0.441 174.190 174.700 -0.116 0.000 0.949 174 T CA -0.541 61.561 62.100 0.003 0.000 1.101 174 T CB 0.131 69.033 68.868 0.056 0.000 0.905 174 T HN 0.221 nan 8.240 nan 0.000 0.516 175 L N 3.114 124.200 121.223 -0.228 0.000 2.409 175 L HA 0.662 5.002 4.340 0.000 0.000 0.262 175 L C -0.550 176.031 176.870 -0.482 0.000 0.992 175 L CA -1.321 53.310 54.840 -0.350 0.000 0.817 175 L CB 2.194 44.048 42.059 -0.341 0.000 1.350 175 L HN 0.465 nan 8.230 nan 0.000 0.411 176 M N 2.882 122.075 119.600 -0.677 0.000 2.220 176 M HA 0.233 4.713 4.480 0.000 0.000 0.343 176 M C -0.400 175.467 176.300 -0.721 0.000 1.470 176 M CA 0.266 55.114 55.300 -0.753 0.000 1.161 176 M CB 0.481 32.393 32.600 -1.146 0.000 1.737 176 M HN 0.695 nan 8.290 nan 0.000 0.464 177 T N 3.590 117.839 114.554 -0.508 0.000 2.799 177 T HA 0.430 4.780 4.350 0.000 0.000 0.286 177 T C 1.240 175.790 174.700 -0.249 0.000 0.973 177 T CA -0.645 61.223 62.100 -0.386 0.000 1.035 177 T CB 1.289 69.858 68.868 -0.499 0.000 0.932 177 T HN 0.609 nan 8.240 nan 0.000 0.469 178 V N 0.000 119.831 119.914 -0.139 0.000 3.502 178 V HA 0.670 4.790 4.120 0.000 0.000 0.288 178 V C 0.608 176.690 176.094 -0.020 0.000 1.461 178 V CA 0.131 62.388 62.300 -0.071 0.000 1.029 178 V CB 0.073 31.892 31.823 -0.006 0.000 0.843 178 V HN 0.917 nan 8.190 nan 0.000 0.438 179 G N -0.724 108.077 108.800 0.003 0.000 2.704 179 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 179 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 179 G C -2.071 172.869 174.900 0.067 0.000 1.421 179 G CA -0.232 44.888 45.100 0.032 0.000 0.870 179 G HN 0.693 nan 8.290 nan 0.000 0.492 180 V N 0.888 120.836 119.914 0.056 0.000 2.760 180 V HA 0.628 4.748 4.120 0.000 0.000 0.309 180 V C -0.556 175.542 176.094 0.007 0.000 1.077 180 V CA -0.525 61.761 62.300 -0.024 0.000 0.910 180 V CB 1.278 33.103 31.823 0.004 0.000 1.008 180 V HN 1.202 nan 8.190 nan 0.000 0.424 181 Y N 5.146 125.350 120.300 -0.160 0.000 3.125 181 Y HA -0.140 4.410 4.550 0.000 0.000 0.200 181 Y C 1.450 177.329 175.900 -0.034 0.000 1.373 181 Y CA 1.709 59.747 58.100 -0.104 0.000 1.180 181 Y CB -1.043 37.365 38.460 -0.086 0.000 1.381 181 Y HN 1.717 nan 8.280 nan 0.000 0.501 182 G N -0.693 108.129 108.800 0.037 0.000 2.220 182 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 182 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 182 G C 0.379 175.406 174.900 0.211 0.000 0.977 182 G CA 0.835 46.058 45.100 0.205 0.000 0.634 182 G HN 0.621 nan 8.290 nan 0.000 0.539 183 K N -0.345 120.130 120.400 0.125 0.000 2.466 183 K HA 0.837 5.157 4.320 0.000 0.000 0.260 183 K C 0.351 177.001 176.600 0.083 0.000 1.011 183 K CA -0.513 55.843 56.287 0.115 0.000 0.871 183 K CB 1.354 33.914 32.500 0.100 0.000 1.404 183 K HN 0.919 nan 8.250 nan 0.000 0.450 184 A N 1.102 123.970 122.820 0.079 0.000 2.521 184 A HA 0.133 4.453 4.320 0.000 0.000 0.237 184 A C 0.191 177.807 177.584 0.054 0.000 1.087 184 A CA -0.130 51.943 52.037 0.059 0.000 0.777 184 A CB -0.269 18.770 19.000 0.065 0.000 1.035 184 A HN 0.575 nan 8.150 nan 0.000 0.510 185 L N 2.279 123.524 121.223 0.037 0.000 2.410 185 L HA 0.250 4.590 4.340 0.000 0.000 0.273 185 L C -1.720 175.172 176.870 0.037 0.000 1.152 185 L CA -1.530 53.339 54.840 0.048 0.000 0.855 185 L CB 0.531 42.606 42.059 0.027 0.000 1.129 185 L HN 0.526 nan 8.230 nan 0.000 0.463 186 P HA 0.123 nan 4.420 nan 0.000 0.275 186 P C -2.118 175.197 177.300 0.025 0.000 1.228 186 P CA -1.618 61.497 63.100 0.025 0.000 0.786 186 P CB 0.304 32.019 31.700 0.025 0.000 0.927 187 P HA -0.211 nan 4.420 nan 0.000 0.217 187 P C 1.060 178.409 177.300 0.082 0.000 1.148 187 P CA 1.758 64.856 63.100 -0.003 0.000 0.828 187 P CB 0.034 31.668 31.700 -0.110 0.000 0.783 188 Q N 0.380 120.191 119.800 0.018 0.000 2.234 188 Q HA -0.148 4.193 4.340 0.000 0.000 0.206 188 Q C 1.245 177.425 176.000 0.300 0.000 0.980 188 Q CA 1.496 57.386 55.803 0.146 0.000 0.869 188 Q CB -1.260 27.512 28.738 0.056 0.000 0.912 188 Q HN 0.444 nan 8.270 nan 0.000 0.436 189 N N -0.456 118.353 118.700 0.182 0.000 2.313 189 N HA 0.269 5.009 4.740 0.000 0.000 0.207 189 N C -0.117 175.405 175.510 0.020 0.000 1.141 189 N CA 0.475 53.603 53.050 0.131 0.000 0.830 189 N CB 0.995 39.596 38.487 0.191 0.000 1.008 189 N HN 0.332 nan 8.380 nan 0.000 0.481 190 G N -0.176 108.691 108.800 0.111 0.000 2.204 190 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 190 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 190 G C 0.239 175.134 174.900 -0.010 0.000 1.062 190 G CA -0.017 45.107 45.100 0.039 0.000 0.798 190 G HN 0.554 nan 8.290 nan 0.000 0.496 191 A N 0.381 123.200 122.820 -0.001 0.000 2.448 191 A HA 0.682 5.002 4.320 0.000 0.000 0.239 191 A C 0.054 177.422 177.584 -0.361 0.000 1.080 191 A CA -0.192 51.763 52.037 -0.137 0.000 0.779 191 A CB 0.592 19.545 19.000 -0.077 0.000 1.026 191 A HN 0.241 nan 8.150 nan 0.000 0.499 192 P HA 0.103 nan 4.420 nan 0.000 0.239 192 P C -0.314 176.780 177.300 -0.344 0.000 1.188 192 P CA 0.608 63.441 63.100 -0.444 0.000 0.794 192 P CB 0.104 31.492 31.700 -0.520 0.000 0.937 193 V N 0.550 120.248 119.914 -0.359 0.000 2.638 193 V HA 0.595 4.715 4.120 0.000 0.000 0.306 193 V C -0.115 175.881 176.094 -0.164 0.000 1.052 193 V CA -0.818 61.367 62.300 -0.190 0.000 0.885 193 V CB 2.677 34.468 31.823 -0.055 0.000 0.999 193 V HN -0.010 nan 8.190 nan 0.000 0.424 194 R N 3.320 123.682 120.500 -0.229 0.000 2.698 194 R HA 0.626 4.966 4.340 0.000 0.000 0.275 194 R C -2.092 173.970 176.300 -0.396 0.000 1.001 194 R CA -0.786 55.138 56.100 -0.293 0.000 0.896 194 R CB 2.490 32.594 30.300 -0.326 0.000 1.218 194 R HN 0.701 nan 8.270 nan 0.000 0.462 195 L N 3.903 124.865 121.223 -0.435 0.000 2.334 195 L HA 0.509 4.849 4.340 0.000 0.000 0.277 195 L C -0.843 175.674 176.870 -0.590 0.000 1.075 195 L CA -0.229 54.295 54.840 -0.526 0.000 0.804 195 L CB 0.884 42.543 42.059 -0.668 0.000 1.174 195 L HN 0.482 nan 8.230 nan 0.000 0.438 196 I N 5.814 126.027 120.570 -0.594 0.000 2.512 196 I HA 0.300 4.470 4.170 0.000 0.000 0.287 196 I C -0.968 174.833 176.117 -0.527 0.000 1.069 196 I CA -0.390 60.540 61.300 -0.617 0.000 1.056 196 I CB 1.990 39.519 38.000 -0.785 0.000 1.229 196 I HN 0.284 nan 8.210 nan 0.000 0.429 197 V N 8.653 128.211 119.914 -0.594 0.000 2.315 197 V HA 0.231 4.351 4.120 0.000 0.000 0.265 197 V C -1.343 174.299 176.094 -0.753 0.000 1.019 197 V CA -1.022 60.809 62.300 -0.782 0.000 0.824 197 V CB 1.104 32.345 31.823 -0.969 0.000 1.072 197 V HN 0.529 nan 8.190 nan 0.000 0.448 198 P HA -0.210 nan 4.420 nan 0.000 0.218 198 P C 1.396 178.548 177.300 -0.247 0.000 1.154 198 P CA 2.050 64.818 63.100 -0.553 0.000 0.872 198 P CB 0.078 31.026 31.700 -1.252 0.000 0.790 199 W N 0.415 121.489 121.300 -0.377 0.000 2.937 199 W HA 0.262 4.922 4.660 0.000 0.000 0.245 199 W C 0.360 176.781 176.519 -0.164 0.000 1.306 199 W CA -0.350 56.931 57.345 -0.105 0.000 1.470 199 W CB -0.502 28.912 29.460 -0.078 0.000 1.132 199 W HN -0.187 nan 8.180 nan 0.000 0.675 200 K N 0.185 120.225 120.400 -0.599 0.000 2.238 200 K HA 0.284 4.604 4.320 0.000 0.000 0.239 200 K C -0.952 175.270 176.600 -0.629 0.000 0.987 200 K CA -1.262 54.619 56.287 -0.677 0.000 0.857 200 K CB 1.349 33.351 32.500 -0.829 0.000 1.154 200 K HN -0.166 nan 8.250 nan 0.000 0.439 201 Y N -0.029 119.954 120.300 -0.530 0.000 2.578 201 Y HA -0.106 4.444 4.550 -0.000 0.000 0.339 201 Y C 1.893 177.359 175.900 -0.723 0.000 1.231 201 Y CA 0.248 57.994 58.100 -0.590 0.000 1.461 201 Y CB 0.448 38.523 38.460 -0.642 0.000 1.323 201 Y HN 0.925 nan 8.280 nan 0.000 0.590 202 G N 2.830 111.436 108.800 -0.323 0.000 2.545 202 G HA2 -0.374 3.586 3.960 0.000 0.000 0.222 202 G HA3 -0.374 3.586 3.960 0.000 0.000 0.222 202 G C 1.339 176.077 174.900 -0.270 0.000 1.126 202 G CA 1.292 46.209 45.100 -0.305 0.000 0.754 202 G HN 0.830 nan 8.290 nan 0.000 0.583 203 F N 0.844 120.680 119.950 -0.190 0.000 2.373 203 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 203 F C 2.135 177.927 175.800 -0.013 0.000 1.080 203 F CA 1.099 59.047 58.000 -0.086 0.000 1.417 203 F CB -0.302 38.576 39.000 -0.203 0.000 1.070 203 F HN -0.054 nan 8.300 nan 0.000 0.546 204 K N 1.253 121.445 120.400 -0.347 0.000 2.296 204 K HA 0.096 4.416 4.320 0.000 0.000 0.200 204 K C 1.378 177.786 176.600 -0.320 0.000 1.048 204 K CA 0.836 56.943 56.287 -0.299 0.000 0.966 204 K CB -0.797 31.387 32.500 -0.528 0.000 0.754 204 K HN 0.384 nan 8.250 nan 0.000 0.466 205 G N 2.566 111.155 108.800 -0.352 0.000 2.916 205 G HA2 0.126 4.086 3.960 0.000 0.000 0.280 205 G HA3 0.126 4.086 3.960 0.000 0.000 0.280 205 G C 0.041 174.720 174.900 -0.368 0.000 0.758 205 G CA -0.405 44.446 45.100 -0.415 0.000 1.993 205 G HN 0.210 nan 8.290 nan 0.000 0.564 206 I N 0.855 121.226 120.570 -0.332 0.000 2.775 206 I HA 0.116 4.286 4.170 0.000 0.000 0.290 206 I C 0.357 176.280 176.117 -0.323 0.000 1.203 206 I CA 0.117 61.253 61.300 -0.274 0.000 1.433 206 I CB 0.494 38.455 38.000 -0.066 0.000 1.354 206 I HN 0.234 nan 8.210 nan 0.000 0.579 207 K N 4.749 124.916 120.400 -0.388 0.000 2.095 207 K HA 0.358 4.678 4.320 0.000 0.000 0.252 207 K C 0.151 176.721 176.600 -0.050 0.000 0.977 207 K CA -0.488 55.600 56.287 -0.333 0.000 0.900 207 K CB 1.440 33.512 32.500 -0.714 0.000 1.060 207 K HN 0.710 nan 8.250 nan 0.000 0.449 208 S N 0.758 116.474 115.700 0.025 0.000 3.405 208 S HA -0.180 4.290 4.470 0.000 0.000 0.373 208 S C 0.085 174.946 174.600 0.434 0.000 0.939 208 S CA 0.154 58.479 58.200 0.209 0.000 1.295 208 S CB -1.757 61.694 63.200 0.419 0.000 0.919 208 S HN 0.443 nan 8.310 nan 0.000 0.535 209 I N 0.621 121.380 120.570 0.315 0.000 2.517 209 I HA 0.111 4.281 4.170 0.000 0.000 0.285 209 I C 1.317 177.750 176.117 0.527 0.000 1.106 209 I CA 0.181 61.700 61.300 0.363 0.000 1.402 209 I CB 0.915 39.073 38.000 0.264 0.000 1.399 209 I HN 0.293 nan 8.210 nan 0.000 0.535 210 V N 4.797 124.924 119.914 0.355 0.000 3.643 210 V HA 0.172 4.292 4.120 0.000 0.000 0.280 210 V C 0.419 176.580 176.094 0.112 0.000 1.351 210 V CA 0.596 62.988 62.300 0.155 0.000 1.073 210 V CB 0.629 32.418 31.823 -0.057 0.000 0.863 210 V HN 0.798 nan 8.190 nan 0.000 0.436 211 S N 0.072 115.866 115.700 0.157 0.000 2.566 211 S HA 0.623 5.093 4.470 0.000 0.000 0.273 211 S C -1.286 173.367 174.600 0.089 0.000 1.157 211 S CA -0.553 57.708 58.200 0.102 0.000 0.938 211 S CB 1.547 64.786 63.200 0.064 0.000 1.087 211 S HN 0.170 nan 8.310 nan 0.000 0.474 212 I N 3.980 124.565 120.570 0.026 0.000 2.448 212 I HA 0.438 4.608 4.170 0.000 0.000 0.281 212 I C -0.479 175.569 176.117 -0.115 0.000 1.027 212 I CA -0.501 60.733 61.300 -0.110 0.000 1.111 212 I CB 1.773 39.732 38.000 -0.069 0.000 1.236 212 I HN 0.525 nan 8.210 nan 0.000 0.452 213 K N 7.276 127.587 120.400 -0.148 0.000 2.358 213 K HA 0.509 4.829 4.320 0.000 0.000 0.260 213 K C -1.034 175.512 176.600 -0.089 0.000 0.956 213 K CA -0.647 55.589 56.287 -0.085 0.000 0.834 213 K CB 1.374 33.846 32.500 -0.047 0.000 1.102 213 K HN 0.509 nan 8.250 nan 0.000 0.431 214 L N 5.067 126.260 121.223 -0.049 0.000 2.361 214 L HA 0.198 4.538 4.340 0.000 0.000 0.278 214 L C 0.598 177.477 176.870 0.016 0.000 1.113 214 L CA 0.012 54.843 54.840 -0.014 0.000 0.849 214 L CB 0.573 42.632 42.059 -0.000 0.000 1.155 214 L HN 0.865 nan 8.230 nan 0.000 0.452 215 T N 0.173 114.759 114.554 0.054 0.000 2.940 215 T HA 0.477 4.827 4.350 0.000 0.000 0.288 215 T C 0.948 175.716 174.700 0.113 0.000 1.045 215 T CA -0.853 61.283 62.100 0.060 0.000 1.018 215 T CB 2.125 71.011 68.868 0.031 0.000 1.151 215 T HN 0.486 nan 8.240 nan 0.000 0.529 216 R N -0.175 120.374 120.500 0.081 0.000 2.173 216 R HA 0.206 4.546 4.340 0.000 0.000 0.208 216 R C 0.524 176.914 176.300 0.151 0.000 1.035 216 R CA 0.539 56.700 56.100 0.102 0.000 1.004 216 R CB 0.227 30.558 30.300 0.051 0.000 0.917 216 R HN 0.642 nan 8.270 nan 0.000 0.462 217 E N 0.732 120.964 120.200 0.054 0.000 2.299 217 E HA 0.178 4.528 4.350 0.000 0.000 0.260 217 E C -0.839 175.455 176.600 -0.509 0.000 0.944 217 E CA -1.004 55.343 56.400 -0.088 0.000 0.815 217 E CB 1.438 31.070 29.700 -0.114 0.000 1.252 217 E HN -0.020 nan 8.360 nan 0.000 0.418 218 R N 2.441 122.329 120.500 -1.021 0.000 2.458 218 R HA 0.105 4.445 4.340 0.000 0.000 0.303 218 R C -1.979 173.929 176.300 -0.653 0.000 1.013 218 R CA -0.741 54.441 56.100 -1.529 0.000 1.026 218 R CB 0.085 29.605 30.300 -1.299 0.000 0.948 218 R HN 0.235 nan 8.270 nan 0.000 0.417 219 P HA 0.281 nan 4.420 nan 0.000 0.278 219 P C -2.660 174.604 177.300 -0.059 0.000 1.266 219 P CA -1.550 61.462 63.100 -0.147 0.000 0.807 219 P CB 0.611 32.288 31.700 -0.037 0.000 1.094 220 P HA 0.163 nan 4.420 nan 0.000 0.275 220 P C -0.620 176.689 177.300 0.016 0.000 1.228 220 P CA 0.215 63.301 63.100 -0.023 0.000 0.786 220 P CB 0.422 32.088 31.700 -0.057 0.000 0.927 221 T N 1.521 116.079 114.554 0.007 0.000 2.824 221 T HA 0.214 4.564 4.350 0.000 0.000 0.282 221 T C 1.387 175.991 174.700 -0.160 0.000 0.993 221 T CA -0.146 61.945 62.100 -0.016 0.000 0.967 221 T CB 1.097 70.020 68.868 0.092 0.000 0.960 221 T HN 0.288 nan 8.240 nan 0.000 0.441 222 T N 1.965 116.305 114.554 -0.356 0.000 2.720 222 T HA -0.113 4.237 4.350 0.000 0.000 0.268 222 T C 1.364 175.702 174.700 -0.604 0.000 1.037 222 T CA 1.546 63.279 62.100 -0.611 0.000 1.144 222 T CB -0.155 68.026 68.868 -1.146 0.000 0.864 222 T HN 0.677 nan 8.240 nan 0.000 0.444 223 W N 1.415 122.459 121.300 -0.427 0.000 2.678 223 W HA 0.121 4.781 4.660 0.000 0.000 0.256 223 W C 2.282 178.678 176.519 -0.204 0.000 1.280 223 W CA 0.114 57.215 57.345 -0.408 0.000 1.345 223 W CB -0.201 28.756 29.460 -0.838 0.000 1.118 223 W HN 0.302 nan 8.180 nan 0.000 0.629 224 N N 0.054 118.763 118.700 0.015 0.000 2.207 224 N HA -0.135 4.605 4.740 0.000 0.000 0.182 224 N C 1.545 177.053 175.510 -0.003 0.000 1.020 224 N CA 1.258 54.342 53.050 0.057 0.000 0.858 224 N CB -0.386 38.144 38.487 0.072 0.000 0.991 224 N HN -0.096 nan 8.380 nan 0.000 0.427 225 L N 0.550 121.724 121.223 -0.082 0.000 2.083 225 L HA 0.094 4.434 4.340 0.000 0.000 0.209 225 L C 2.256 179.059 176.870 -0.111 0.000 1.083 225 L CA 1.635 56.409 54.840 -0.109 0.000 0.752 225 L CB -1.056 40.904 42.059 -0.166 0.000 0.899 225 L HN 0.331 nan 8.230 nan 0.000 0.433 226 A N -1.449 121.281 122.820 -0.151 0.000 2.123 226 A HA 0.497 4.817 4.320 0.000 0.000 0.214 226 A C 1.282 178.890 177.584 0.040 0.000 1.152 226 A CA 0.886 52.847 52.037 -0.126 0.000 0.728 226 A CB -0.280 18.503 19.000 -0.363 0.000 0.814 226 A HN 0.291 nan 8.150 nan 0.000 0.464 227 A N -0.910 121.972 122.820 0.104 0.000 3.399 227 A HA 0.567 4.887 4.320 0.000 0.000 0.262 227 A C -1.894 175.686 177.584 -0.007 0.000 1.145 227 A CA -0.510 51.574 52.037 0.078 0.000 0.916 227 A CB 0.099 19.205 19.000 0.177 0.000 1.360 227 A HN 0.055 nan 8.150 nan 0.000 0.628 228 P HA -0.235 nan 4.420 nan 0.000 0.217 228 P C 1.034 178.288 177.300 -0.077 0.000 1.148 228 P CA 1.947 65.030 63.100 -0.030 0.000 0.834 228 P CB 0.141 31.824 31.700 -0.029 0.000 0.783 229 D N -0.908 119.417 120.400 -0.124 0.000 2.317 229 D HA -0.116 4.524 4.640 0.000 0.000 0.211 229 D C 1.351 177.456 176.300 -0.325 0.000 0.966 229 D CA 0.956 54.848 54.000 -0.180 0.000 0.876 229 D CB -0.378 40.325 40.800 -0.162 0.000 0.927 229 D HN 0.304 nan 8.370 nan 0.000 0.519 230 E N -1.135 118.784 120.200 -0.468 0.000 2.364 230 E HA 0.077 4.427 4.350 0.000 0.000 0.203 230 E C -0.313 175.731 176.600 -0.927 0.000 0.888 230 E CA 0.101 55.956 56.400 -0.909 0.000 0.989 230 E CB 0.536 29.444 29.700 -1.320 0.000 0.985 230 E HN 0.207 nan 8.360 nan 0.000 0.499 231 Y N 0.208 120.434 120.300 -0.123 0.000 2.376 231 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 231 Y C 0.586 176.497 175.900 0.018 0.000 0.965 231 Y CA -1.024 57.019 58.100 -0.096 0.000 1.078 231 Y CB 1.875 40.079 38.460 -0.426 0.000 1.193 231 Y HN -0.114 nan 8.280 nan 0.000 0.452 232 G N 0.871 109.858 108.800 0.312 0.000 2.753 232 G HA2 0.269 4.229 3.960 0.000 0.000 0.285 232 G HA3 0.269 4.229 3.960 0.000 0.000 0.285 232 G C -0.189 174.895 174.900 0.308 0.000 1.344 232 G CA -0.541 44.723 45.100 0.273 0.000 1.050 232 G HN 0.636 nan 8.290 nan 0.000 0.532 233 F N -1.137 118.874 119.950 0.102 0.000 2.270 233 F HA 0.125 4.652 4.527 -0.000 0.000 0.295 233 F C 2.185 177.935 175.800 -0.082 0.000 1.087 233 F CA 1.199 59.178 58.000 -0.035 0.000 1.365 233 F CB 0.132 38.997 39.000 -0.224 0.000 1.056 233 F HN 0.358 nan 8.300 nan 0.000 0.506 234 Y N 0.811 121.214 120.300 0.171 0.000 2.243 234 Y HA 0.257 4.807 4.550 0.000 0.000 0.293 234 Y C 1.984 177.852 175.900 -0.054 0.000 1.124 234 Y CA 0.707 58.838 58.100 0.051 0.000 1.159 234 Y CB -1.124 37.432 38.460 0.161 0.000 1.008 234 Y HN 0.082 nan 8.280 nan 0.000 0.527 235 A N 0.944 123.896 122.820 0.219 0.000 2.704 235 A HA -0.265 4.056 4.320 0.000 0.000 0.299 235 A C -0.112 177.398 177.584 -0.125 0.000 1.507 235 A CA 0.544 52.692 52.037 0.186 0.000 0.776 235 A CB -2.401 16.631 19.000 0.054 0.000 1.027 235 A HN 0.434 nan 8.150 nan 0.000 0.475 236 N N -0.257 118.401 118.700 -0.070 0.000 2.475 236 N HA 0.320 5.060 4.740 0.000 0.000 0.267 236 N C 0.249 175.511 175.510 -0.413 0.000 1.169 236 N CA 0.036 52.999 53.050 -0.145 0.000 0.947 236 N CB 0.959 39.447 38.487 0.002 0.000 1.061 236 N HN 0.273 nan 8.380 nan 0.000 0.466 237 V N 3.653 123.213 119.914 -0.590 0.000 2.475 237 V HA -0.034 4.086 4.120 0.000 0.000 0.292 237 V C 0.621 176.507 176.094 -0.346 0.000 1.003 237 V CA 0.382 62.249 62.300 -0.722 0.000 1.120 237 V CB -0.625 30.942 31.823 -0.427 0.000 0.937 237 V HN 0.608 nan 8.190 nan 0.000 0.476 238 N N 7.430 126.020 118.700 -0.183 0.000 2.519 238 N HA 0.314 5.054 4.740 0.000 0.000 0.291 238 N C -1.904 173.539 175.510 -0.112 0.000 1.107 238 N CA -1.403 51.534 53.050 -0.189 0.000 0.904 238 N CB 3.091 41.474 38.487 -0.173 0.000 1.500 238 N HN 0.209 nan 8.380 nan 0.000 0.510 239 P HA -0.056 nan 4.420 nan 0.000 0.223 239 P C 0.535 177.643 177.300 -0.320 0.000 1.151 239 P CA 1.005 63.904 63.100 -0.335 0.000 0.787 239 P CB 0.196 31.584 31.700 -0.520 0.000 0.788 240 Y N 0.041 120.337 120.300 -0.006 0.000 2.517 240 Y HA 0.106 4.656 4.550 0.000 0.000 0.281 240 Y C 1.584 177.486 175.900 0.004 0.000 1.125 240 Y CA -0.174 57.922 58.100 -0.006 0.000 1.283 240 Y CB -0.555 37.887 38.460 -0.030 0.000 1.042 240 Y HN -0.201 nan 8.280 nan 0.000 0.547 241 V N 0.454 120.439 119.914 0.117 0.000 2.384 241 V HA 0.439 4.559 4.120 0.000 0.000 0.287 241 V C -0.826 175.312 176.094 0.073 0.000 1.020 241 V CA -0.935 61.417 62.300 0.087 0.000 0.850 241 V CB 0.722 32.591 31.823 0.078 0.000 0.987 241 V HN 0.068 nan 8.190 nan 0.000 0.436 242 D N 4.191 124.615 120.400 0.040 0.000 2.411 242 D HA 0.333 4.973 4.640 0.000 0.000 0.251 242 D C -0.272 175.988 176.300 -0.066 0.000 1.201 242 D CA -0.186 53.822 54.000 0.014 0.000 0.996 242 D CB 0.374 41.178 40.800 0.007 0.000 1.101 242 D HN 0.798 nan 8.370 nan 0.000 0.504 243 H N 0.009 118.891 119.070 -0.314 0.000 2.472 243 H HA 0.202 4.758 4.556 0.000 0.000 0.338 243 H C -1.940 173.062 175.328 -0.544 0.000 1.133 243 H CA -2.247 53.457 56.048 -0.574 0.000 1.216 243 H CB 1.791 30.875 29.762 -1.130 0.000 1.497 243 H HN 0.091 nan 8.280 nan 0.000 0.500 244 P HA -0.178 nan 4.420 nan 0.000 0.219 244 P C 0.777 177.919 177.300 -0.264 0.000 1.153 244 P CA 1.877 64.685 63.100 -0.486 0.000 0.865 244 P CB 0.220 31.563 31.700 -0.596 0.000 0.788 245 R N -3.239 117.151 120.500 -0.182 0.000 2.362 245 R HA 0.162 4.502 4.340 0.000 0.000 0.227 245 R C -0.136 176.289 176.300 0.208 0.000 0.905 245 R CA 0.100 56.215 56.100 0.025 0.000 1.067 245 R CB 0.121 30.505 30.300 0.140 0.000 1.078 245 R HN 0.374 nan 8.270 nan 0.000 0.516 246 W N -2.718 118.684 121.300 0.171 0.000 3.161 246 W HA 0.372 5.032 4.660 0.000 0.000 0.314 246 W C -1.097 175.458 176.519 0.060 0.000 1.245 246 W CA -1.205 56.179 57.345 0.065 0.000 1.191 246 W CB 0.215 29.674 29.460 -0.002 0.000 1.392 246 W HN -0.329 nan 8.180 nan 0.000 0.568 247 S N 0.794 116.699 115.700 0.341 0.000 2.576 247 S HA 0.163 4.633 4.470 0.000 0.000 0.276 247 S C 0.437 175.223 174.600 0.311 0.000 1.339 247 S CA 0.000 58.336 58.200 0.226 0.000 1.039 247 S CB 0.901 64.194 63.200 0.155 0.000 0.902 247 S HN 0.539 nan 8.310 nan 0.000 0.516 248 Q N 2.639 122.562 119.800 0.205 0.000 2.219 248 Q HA 0.261 4.601 4.340 0.000 0.000 0.209 248 Q C 1.722 177.780 176.000 0.095 0.000 0.854 248 Q CA 0.341 56.261 55.803 0.196 0.000 0.960 248 Q CB 0.297 29.148 28.738 0.189 0.000 1.116 248 Q HN 0.801 nan 8.270 nan 0.000 0.500 249 A N 0.720 123.580 122.820 0.066 0.000 1.933 249 A HA -0.054 4.266 4.320 0.000 0.000 0.218 249 A C 1.425 179.014 177.584 0.009 0.000 1.175 249 A CA 1.656 53.696 52.037 0.005 0.000 0.628 249 A CB 0.033 19.048 19.000 0.025 0.000 0.814 249 A HN 0.248 nan 8.150 nan 0.000 0.444 250 T N -0.557 114.022 114.554 0.042 0.000 2.907 250 T HA 0.533 4.883 4.350 0.000 0.000 0.292 250 T C -1.074 173.656 174.700 0.051 0.000 1.043 250 T CA -0.381 61.741 62.100 0.038 0.000 1.003 250 T CB 1.370 70.261 68.868 0.038 0.000 1.084 250 T HN 0.518 nan 8.240 nan 0.000 0.483 251 E N 2.344 122.579 120.200 0.058 0.000 2.369 251 E HA 0.520 4.870 4.350 0.000 0.000 0.270 251 E C -1.093 175.575 176.600 0.113 0.000 0.909 251 E CA -1.264 55.184 56.400 0.080 0.000 0.775 251 E CB 1.787 31.545 29.700 0.096 0.000 1.270 251 E HN 0.442 nan 8.360 nan 0.000 0.445 252 R N 1.437 122.019 120.500 0.138 0.000 2.235 252 R HA 0.222 4.562 4.340 0.000 0.000 0.338 252 R C -1.015 175.413 176.300 0.212 0.000 1.087 252 R CA -0.460 55.727 56.100 0.146 0.000 0.948 252 R CB 0.175 30.541 30.300 0.111 0.000 1.099 252 R HN 0.389 nan 8.270 nan 0.000 0.483 253 F N 5.134 125.120 119.950 0.059 0.000 2.472 253 F HA 0.200 4.727 4.527 0.000 0.000 0.364 253 F C 0.032 175.846 175.800 0.022 0.000 1.090 253 F CA -0.819 57.219 58.000 0.062 0.000 1.188 253 F CB 0.510 39.533 39.000 0.038 0.000 1.105 253 F HN 0.331 nan 8.300 nan 0.000 0.536 254 I N 7.626 127.771 120.570 -0.708 0.000 2.311 254 I HA 0.177 4.347 4.170 0.000 0.000 0.297 254 I C 0.873 176.400 176.117 -0.983 0.000 1.131 254 I CA 0.178 61.067 61.300 -0.684 0.000 1.289 254 I CB -0.566 37.123 38.000 -0.519 0.000 1.446 254 I HN 0.761 nan 8.210 nan 0.000 0.524 255 G N 5.292 113.720 108.800 -0.619 0.000 3.271 255 G HA2 0.440 4.400 3.960 0.000 0.000 0.174 255 G HA3 0.440 4.400 3.960 0.000 0.000 0.174 255 G C -0.220 174.579 174.900 -0.169 0.000 1.385 255 G CA -0.135 44.782 45.100 -0.305 0.000 0.979 255 G HN 0.546 nan 8.290 nan 0.000 0.610 256 S N -1.138 114.524 115.700 -0.064 0.000 2.565 256 S HA 0.753 5.223 4.470 0.000 0.000 0.290 256 S C 0.220 174.779 174.600 -0.068 0.000 1.150 256 S CA 0.255 58.415 58.200 -0.066 0.000 1.058 256 S CB 1.266 64.449 63.200 -0.029 0.000 1.032 256 S HN 2.346 nan 8.310 nan 0.000 0.510 264 R N 1.473 122.012 120.500 0.064 0.000 2.490 264 R HA 0.319 4.659 4.340 0.000 0.000 0.280 264 R C 0.391 176.722 176.300 0.051 0.000 1.077 264 R CA 0.209 56.345 56.100 0.059 0.000 1.065 264 R CB 0.962 31.285 30.300 0.038 0.000 1.003 264 R HN 0.466 nan 8.270 nan 0.000 0.470 265 Q N 1.711 121.540 119.800 0.049 0.000 2.472 265 Q HA 0.499 4.839 4.340 0.000 0.000 0.281 265 Q C -2.918 173.090 176.000 0.013 0.000 0.997 265 Q CA -2.044 53.770 55.803 0.018 0.000 0.828 265 Q CB 2.776 31.510 28.738 -0.007 0.000 1.443 265 Q HN 0.237 nan 8.270 nan 0.000 0.390 266 P HA 0.050 nan 4.420 nan 0.000 0.275 266 P C -0.581 176.703 177.300 -0.026 0.000 1.227 266 P CA 0.082 63.172 63.100 -0.017 0.000 0.781 266 P CB 0.931 32.616 31.700 -0.025 0.000 0.906 267 T N 3.528 118.062 114.554 -0.033 0.000 2.884 267 T HA 0.312 4.662 4.350 0.000 0.000 0.298 267 T C 0.543 175.189 174.700 -0.089 0.000 0.998 267 T CA -0.144 61.934 62.100 -0.037 0.000 1.124 267 T CB 0.052 68.909 68.868 -0.020 0.000 0.931 267 T HN 0.201 nan 8.240 nan 0.000 0.531 268 L N 2.710 123.888 121.223 -0.075 0.000 2.360 268 L HA 0.488 4.828 4.340 0.000 0.000 0.271 268 L C 0.133 176.941 176.870 -0.104 0.000 1.057 268 L CA -1.238 53.549 54.840 -0.088 0.000 0.803 268 L CB 0.741 42.759 42.059 -0.069 0.000 1.207 268 L HN 0.418 nan 8.230 nan 0.000 0.445 269 L N 2.909 124.071 121.223 -0.101 0.000 2.462 269 L HA 0.130 4.470 4.340 0.000 0.000 0.272 269 L C -0.295 176.587 176.870 0.020 0.000 1.166 269 L CA 0.516 55.275 54.840 -0.136 0.000 0.880 269 L CB -0.664 41.364 42.059 -0.051 0.000 1.142 269 L HN 0.448 nan 8.230 nan 0.000 0.473 270 F N 3.909 123.855 119.950 -0.006 0.000 3.091 270 F HA -0.266 4.261 4.527 0.000 0.000 0.288 270 F C 1.309 177.173 175.800 0.107 0.000 0.907 270 F CA 0.888 58.924 58.000 0.060 0.000 1.028 270 F CB -2.377 36.670 39.000 0.080 0.000 1.022 270 F HN 0.887 nan 8.300 nan 0.000 0.665 271 N N 0.036 118.815 118.700 0.133 0.000 2.678 271 N HA -0.187 4.553 4.740 0.000 0.000 0.249 271 N C 1.102 176.595 175.510 -0.027 0.000 1.119 271 N CA 2.204 55.311 53.050 0.094 0.000 0.718 271 N CB -1.033 37.556 38.487 0.170 0.000 1.060 271 N HN 1.600 nan 8.380 nan 0.000 0.552 272 G N -2.600 106.155 108.800 -0.075 0.000 2.141 272 G HA2 -0.328 3.632 3.960 0.000 0.000 0.231 272 G HA3 -0.328 3.632 3.960 0.000 0.000 0.231 272 G C 0.229 174.855 174.900 -0.457 0.000 0.984 272 G CA 0.339 45.266 45.100 -0.288 0.000 0.660 272 G HN 0.508 nan 8.290 nan 0.000 0.525 273 Y N -0.176 120.190 120.300 0.109 0.000 2.660 273 Y HA 0.558 5.108 4.550 0.000 0.000 0.254 273 Y C 2.326 178.200 175.900 -0.044 0.000 1.176 273 Y CA 0.503 58.624 58.100 0.036 0.000 1.195 273 Y CB 0.170 38.629 38.460 -0.002 0.000 1.190 273 Y HN 0.314 nan 8.280 nan 0.000 0.535 274 A N 0.325 123.248 122.820 0.173 0.000 1.927 274 A HA -0.261 4.059 4.320 0.000 0.000 0.220 274 A C 1.854 179.440 177.584 0.004 0.000 1.185 274 A CA 2.518 54.661 52.037 0.178 0.000 0.639 274 A CB -0.409 18.789 19.000 0.330 0.000 0.820 274 A HN 0.347 nan 8.150 nan 0.000 0.451 275 D N -0.824 119.592 120.400 0.028 0.000 2.178 275 D HA -0.098 4.542 4.640 0.000 0.000 0.202 275 D C 2.102 178.387 176.300 -0.024 0.000 0.974 275 D CA 1.520 55.524 54.000 0.006 0.000 0.841 275 D CB -0.292 40.523 40.800 0.025 0.000 0.953 275 D HN 0.591 nan 8.370 nan 0.000 0.478 276 Q N -0.535 119.257 119.800 -0.013 0.000 2.331 276 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 276 Q C 1.898 177.809 176.000 -0.147 0.000 0.944 276 Q CA 0.307 56.116 55.803 0.010 0.000 0.892 276 Q CB 0.466 29.294 28.738 0.150 0.000 0.983 276 Q HN 0.104 nan 8.270 nan 0.000 0.482 277 V N -0.667 118.988 119.914 -0.431 0.000 3.455 277 V HA 0.176 4.297 4.120 0.000 0.000 0.250 277 V C 1.764 177.460 176.094 -0.664 0.000 1.230 277 V CA 0.842 62.655 62.300 -0.810 0.000 1.105 277 V CB 0.094 31.099 31.823 -1.363 0.000 0.850 277 V HN 0.291 nan 8.190 nan 0.000 0.461 278 A N 0.113 122.643 122.820 -0.483 0.000 1.997 278 A HA -0.306 4.014 4.320 0.000 0.000 0.221 278 A C 2.478 179.969 177.584 -0.156 0.000 1.172 278 A CA 2.414 54.311 52.037 -0.235 0.000 0.645 278 A CB -0.790 18.199 19.000 -0.019 0.000 0.813 278 A HN 0.548 nan 8.150 nan 0.000 0.454 279 S N 0.143 115.729 115.700 -0.189 0.000 2.380 279 S HA -0.194 4.276 4.470 0.000 0.000 0.229 279 S C 1.782 176.254 174.600 -0.213 0.000 1.043 279 S CA 1.746 59.852 58.200 -0.157 0.000 1.038 279 S CB -0.705 62.413 63.200 -0.137 0.000 0.872 279 S HN 0.897 nan 8.310 nan 0.000 0.456 280 L N -2.532 118.453 121.223 -0.397 0.000 2.591 280 L HA 0.347 4.687 4.340 0.000 0.000 0.228 280 L C 1.005 177.508 176.870 -0.612 0.000 1.133 280 L CA 0.453 54.982 54.840 -0.520 0.000 0.880 280 L CB -0.460 41.215 42.059 -0.641 0.000 1.033 280 L HN 0.215 nan 8.230 nan 0.000 0.450 281 Y N -0.764 119.479 120.300 -0.094 0.000 2.432 281 Y HA 0.340 4.890 4.550 -0.000 0.000 0.252 281 Y C 1.085 176.980 175.900 -0.008 0.000 1.097 281 Y CA -1.052 57.022 58.100 -0.044 0.000 1.250 281 Y CB 0.247 38.718 38.460 0.018 0.000 1.245 281 Y HN 0.036 nan 8.280 nan 0.000 0.522 282 R N 1.153 121.716 120.500 0.105 0.000 2.480 282 R HA 0.228 4.568 4.340 0.000 0.000 0.303 282 R C 1.083 177.411 176.300 0.047 0.000 0.985 282 R CA 1.369 57.513 56.100 0.074 0.000 1.051 282 R CB -0.267 30.054 30.300 0.036 0.000 0.935 282 R HN 0.635 nan 8.270 nan 0.000 0.410 283 G N 3.197 112.026 108.800 0.049 0.000 2.159 283 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 283 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 283 G C -0.052 174.869 174.900 0.036 0.000 0.977 283 G CA 0.194 45.314 45.100 0.034 0.000 0.652 283 G HN 0.474 nan 8.290 nan 0.000 0.531 284 L N 0.432 121.684 121.223 0.048 0.000 2.286 284 L HA 0.538 4.878 4.340 0.000 0.000 0.265 284 L C 0.902 177.795 176.870 0.039 0.000 1.012 284 L CA -0.969 53.898 54.840 0.045 0.000 0.818 284 L CB 0.894 42.983 42.059 0.051 0.000 1.337 284 L HN 0.325 nan 8.230 nan 0.000 0.438 285 D N 0.000 120.424 120.400 0.040 0.000 6.856 285 D HA 0.000 4.640 4.640 0.000 0.000 0.175 285 D CA 0.000 54.025 54.000 0.041 0.000 0.868 285 D CB 0.000 40.844 40.800 0.073 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683