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 3hhy_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTLPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.577 177.584 -0.011 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 26 T N -0.424 114.125 114.554 -0.008 0.000 2.906 26 T HA 0.985 5.298 4.350 -0.063 0.000 0.295 26 T C -0.183 174.512 174.700 -0.007 0.000 1.061 26 T CA -0.114 61.980 62.100 -0.009 0.000 1.000 26 T CB 1.877 70.740 68.868 -0.007 0.000 1.103 26 T HN 2.282 nan 8.240 nan 0.000 0.486 27 A N 1.245 124.060 122.820 -0.008 0.000 2.527 27 A HA 0.717 4.999 4.320 -0.063 0.000 0.293 27 A C 0.343 177.924 177.584 -0.005 0.000 1.117 27 A CA -0.567 51.466 52.037 -0.006 0.000 0.723 27 A CB 1.403 20.398 19.000 -0.007 0.000 1.313 27 A HN 0.942 nan 8.150 nan 0.000 0.411 28 D N 0.291 120.689 120.400 -0.003 0.000 2.328 28 D HA 0.016 4.618 4.640 -0.063 0.000 0.221 28 D C -0.144 176.154 176.300 -0.003 0.000 1.072 28 D CA 0.371 54.369 54.000 -0.003 0.000 0.850 28 D CB -0.480 40.320 40.800 -0.001 0.000 0.922 28 D HN 0.313 nan 8.370 nan 0.000 0.516 29 T N 1.518 116.070 114.554 -0.004 0.000 2.849 29 T HA 0.090 4.402 4.350 -0.063 0.000 0.289 29 T C 0.771 175.468 174.700 -0.004 0.000 1.010 29 T CA 0.201 62.299 62.100 -0.004 0.000 1.161 29 T CB 0.500 69.365 68.868 -0.006 0.000 0.989 29 T HN 0.322 nan 8.240 nan 0.000 0.523 30 S N 3.525 119.223 115.700 -0.003 0.000 2.603 30 S HA 0.238 4.670 4.470 -0.063 0.000 0.268 30 S C -1.713 172.885 174.600 -0.003 0.000 1.317 30 S CA -1.433 56.765 58.200 -0.002 0.000 1.012 30 S CB 0.892 64.091 63.200 -0.001 0.000 0.926 30 S HN 0.311 nan 8.310 nan 0.000 0.539 31 P HA -0.141 nan 4.420 nan 0.000 0.216 31 P C 1.443 178.742 177.300 -0.002 0.000 1.153 31 P CA 1.365 64.463 63.100 -0.003 0.000 0.858 31 P CB 0.041 31.739 31.700 -0.003 0.000 0.789 32 E N -0.388 119.812 120.200 -0.001 0.000 2.085 32 E HA -0.258 4.054 4.350 -0.063 0.000 0.194 32 E C 2.269 178.869 176.600 0.001 0.000 0.994 32 E CA 0.983 57.383 56.400 0.000 0.000 0.801 32 E CB -0.144 29.557 29.700 0.001 0.000 0.743 32 E HN 0.020 nan 8.360 nan 0.000 0.453 33 R N 0.085 120.585 120.500 0.000 0.000 2.073 33 R HA -0.130 4.172 4.340 -0.063 0.000 0.229 33 R C 2.531 178.831 176.300 -0.000 0.000 1.120 33 R CA 1.092 57.192 56.100 0.001 0.000 0.967 33 R CB -0.275 30.026 30.300 0.000 0.000 0.862 33 R HN 0.235 nan 8.270 nan 0.000 0.436 34 L N 0.949 122.170 121.223 -0.002 0.000 2.046 34 L HA -0.025 4.278 4.340 -0.063 0.000 0.208 34 L C 2.270 179.139 176.870 -0.002 0.000 1.077 34 L CA 2.114 56.952 54.840 -0.004 0.000 0.747 34 L CB -0.757 41.298 42.059 -0.007 0.000 0.896 34 L HN 0.264 nan 8.230 nan 0.000 0.432 35 A N -0.393 122.427 122.820 -0.001 0.000 1.917 35 A HA -0.209 4.074 4.320 -0.063 0.000 0.219 35 A C 2.437 180.023 177.584 0.003 0.000 1.182 35 A CA 2.245 54.283 52.037 0.001 0.000 0.633 35 A CB -1.199 17.802 19.000 0.001 0.000 0.819 35 A HN 0.607 nan 8.150 nan 0.000 0.448 36 A N -0.516 122.306 122.820 0.003 0.000 1.898 36 A HA 0.064 4.347 4.320 -0.063 0.000 0.214 36 A C 2.123 179.711 177.584 0.007 0.000 1.183 36 A CA 1.264 53.304 52.037 0.005 0.000 0.622 36 A CB -0.503 18.500 19.000 0.005 0.000 0.824 36 A HN 0.474 nan 8.150 nan 0.000 0.444 37 I N -0.101 120.472 120.570 0.005 0.000 2.179 37 I HA -0.276 3.856 4.170 -0.063 0.000 0.242 37 I C 2.977 179.100 176.117 0.009 0.000 1.088 37 I CA 1.102 62.406 61.300 0.007 0.000 1.357 37 I CB -0.308 37.694 38.000 0.003 0.000 1.051 37 I HN 0.350 nan 8.210 nan 0.000 0.409 38 A N 0.579 123.403 122.820 0.006 0.000 1.902 38 A HA -0.264 4.018 4.320 -0.063 0.000 0.217 38 A C 2.398 179.989 177.584 0.012 0.000 1.181 38 A CA 1.897 53.939 52.037 0.008 0.000 0.623 38 A CB -0.542 18.460 19.000 0.003 0.000 0.818 38 A HN 0.354 nan 8.150 nan 0.000 0.443 39 K N 0.106 120.513 120.400 0.011 0.000 2.002 39 K HA -0.237 4.045 4.320 -0.063 0.000 0.209 39 K C 1.480 178.088 176.600 0.015 0.000 1.048 39 K CA 2.025 58.319 56.287 0.012 0.000 0.930 39 K CB -0.284 32.221 32.500 0.009 0.000 0.714 39 K HN 0.612 nan 8.250 nan 0.000 0.438 40 D N 0.066 120.475 120.400 0.015 0.000 2.234 40 D HA -0.061 4.542 4.640 -0.063 0.000 0.205 40 D C 1.678 177.993 176.300 0.024 0.000 0.962 40 D CA 0.929 54.940 54.000 0.018 0.000 0.855 40 D CB -0.195 40.615 40.800 0.017 0.000 0.951 40 D HN 0.274 nan 8.370 nan 0.000 0.500 41 A N 0.997 123.832 122.820 0.025 0.000 1.858 41 A HA -0.066 4.216 4.320 -0.063 0.000 0.216 41 A C 2.280 179.889 177.584 0.041 0.000 1.190 41 A CA 1.115 53.172 52.037 0.034 0.000 0.617 41 A CB -0.983 18.036 19.000 0.032 0.000 0.827 41 A HN 0.259 nan 8.150 nan 0.000 0.443 42 L N -0.674 120.570 121.223 0.036 0.000 2.056 42 L HA -0.096 4.207 4.340 -0.063 0.000 0.207 42 L C 2.861 179.751 176.870 0.033 0.000 1.078 42 L CA 0.967 55.831 54.840 0.041 0.000 0.749 42 L CB -0.867 41.213 42.059 0.035 0.000 0.901 42 L HN 0.509 nan 8.230 nan 0.000 0.433 43 G N -0.154 108.660 108.800 0.025 0.000 2.476 43 G HA2 -0.316 3.606 3.960 -0.063 0.000 0.218 43 G HA3 -0.316 3.606 3.960 -0.063 0.000 0.218 43 G C 1.771 176.684 174.900 0.021 0.000 1.164 43 G CA 0.958 46.070 45.100 0.019 0.000 0.768 43 G HN 0.474 nan 8.290 nan 0.000 0.560 44 A N 0.257 123.093 122.820 0.027 0.000 1.883 44 A HA 0.034 4.316 4.320 -0.063 0.000 0.217 44 A C 2.378 179.982 177.584 0.033 0.000 1.186 44 A CA 1.615 53.670 52.037 0.031 0.000 0.624 44 A CB -0.428 18.594 19.000 0.037 0.000 0.822 44 A HN 0.298 nan 8.150 nan 0.000 0.444 45 L N 0.233 121.480 121.223 0.040 0.000 2.056 45 L HA -0.139 4.164 4.340 -0.063 0.000 0.207 45 L C 2.021 178.903 176.870 0.020 0.000 1.078 45 L CA 1.975 56.836 54.840 0.036 0.000 0.749 45 L CB -1.744 40.356 42.059 0.067 0.000 0.901 45 L HN 0.494 nan 8.230 nan 0.000 0.433 46 N N -0.592 118.121 118.700 0.022 0.000 2.166 46 N HA -0.191 4.511 4.740 -0.063 0.000 0.186 46 N C 1.281 176.790 175.510 -0.000 0.000 1.019 46 N CA 1.132 54.185 53.050 0.005 0.000 0.856 46 N CB -0.018 38.472 38.487 0.005 0.000 0.993 46 N HN 0.330 nan 8.380 nan 0.000 0.426 47 D N 0.239 120.644 120.400 0.008 0.000 2.144 47 D HA -0.081 4.522 4.640 -0.063 0.000 0.199 47 D C 1.961 178.271 176.300 0.017 0.000 0.984 47 D CA 0.657 54.661 54.000 0.007 0.000 0.834 47 D CB -0.209 40.597 40.800 0.010 0.000 0.955 47 D HN 0.066 nan 8.370 nan 0.000 0.465 48 V N 0.983 120.917 119.914 0.035 0.000 2.427 48 V HA -0.173 3.909 4.120 -0.063 0.000 0.248 48 V C 2.470 178.617 176.094 0.089 0.000 1.051 48 V CA 0.889 63.240 62.300 0.086 0.000 1.048 48 V CB -0.223 31.634 31.823 0.057 0.000 0.666 48 V HN 0.170 nan 8.190 nan 0.000 0.456 49 I N -0.492 120.087 120.570 0.015 0.000 2.252 49 I HA -0.229 3.903 4.170 -0.063 0.000 0.245 49 I C 2.242 178.356 176.117 -0.005 0.000 1.102 49 I CA 1.522 62.814 61.300 -0.013 0.000 1.385 49 I CB -0.175 37.793 38.000 -0.052 0.000 1.064 49 I HN 0.251 nan 8.210 nan 0.000 0.414 50 L N 0.323 121.538 121.223 -0.013 0.000 2.072 50 L HA -0.201 4.101 4.340 -0.063 0.000 0.205 50 L C 2.593 179.441 176.870 -0.037 0.000 1.079 50 L CA 1.236 56.061 54.840 -0.024 0.000 0.752 50 L CB -0.595 41.449 42.059 -0.025 0.000 0.906 50 L HN 0.206 nan 8.230 nan 0.000 0.436 51 K N -0.412 119.959 120.400 -0.049 0.000 2.026 51 K HA -0.186 4.097 4.320 -0.063 0.000 0.208 51 K C 1.986 178.442 176.600 -0.239 0.000 1.048 51 K CA 1.376 57.570 56.287 -0.156 0.000 0.929 51 K CB -0.040 32.337 32.500 -0.204 0.000 0.713 51 K HN 0.415 nan 8.250 nan 0.000 0.439 52 H N -1.108 117.940 119.070 -0.037 0.000 2.548 52 H HA 0.089 4.608 4.556 -0.063 0.000 0.265 52 H C 0.702 176.008 175.328 -0.038 0.000 0.969 52 H CA 0.805 56.829 56.048 -0.039 0.000 1.155 52 H CB 0.555 30.287 29.762 -0.050 0.000 1.394 52 H HN 0.564 nan 8.280 nan 0.000 0.570 53 G N 1.782 110.606 108.800 0.039 0.000 2.295 53 G HA2 -0.282 3.640 3.960 -0.063 0.000 0.287 53 G HA3 -0.282 3.640 3.960 -0.063 0.000 0.287 53 G C 0.279 175.186 174.900 0.012 0.000 1.055 53 G CA 0.339 45.447 45.100 0.013 0.000 0.922 53 G HN 0.212 nan 8.290 nan 0.000 0.503 54 V N 1.207 121.122 119.914 0.001 0.000 2.644 54 V HA 0.362 4.444 4.120 -0.063 0.000 0.305 54 V C 1.502 177.571 176.094 -0.042 0.000 1.053 54 V CA 0.944 63.229 62.300 -0.026 0.000 1.186 54 V CB 0.589 32.378 31.823 -0.058 0.000 0.895 54 V HN 0.920 nan 8.190 nan 0.000 0.490 55 T N 1.914 116.464 114.554 -0.008 0.000 2.912 55 T HA 0.391 4.703 4.350 -0.063 0.000 0.280 55 T C 0.779 175.498 174.700 0.032 0.000 0.989 55 T CA -0.370 61.744 62.100 0.023 0.000 0.995 55 T CB 0.760 69.669 68.868 0.068 0.000 1.077 55 T HN 0.394 nan 8.240 nan 0.000 0.531 56 Y N 1.349 121.697 120.300 0.080 0.000 2.128 56 Y HA 0.040 4.552 4.550 -0.063 0.000 0.284 56 Y C -0.576 175.422 175.900 0.164 0.000 1.154 56 Y CA 1.712 59.895 58.100 0.138 0.000 1.149 56 Y CB -1.625 36.894 38.460 0.097 0.000 0.976 56 Y HN 0.559 nan 8.280 nan 0.000 0.505 57 P HA -0.192 nan 4.420 nan 0.000 0.216 57 P C 1.000 178.386 177.300 0.142 0.000 1.153 57 P CA 2.112 65.314 63.100 0.171 0.000 0.858 57 P CB 0.002 31.771 31.700 0.115 0.000 0.789 58 E N -2.099 118.172 120.200 0.120 0.000 2.106 58 E HA -0.218 4.094 4.350 -0.063 0.000 0.192 58 E C 1.970 178.663 176.600 0.154 0.000 0.984 58 E CA 0.794 57.248 56.400 0.088 0.000 0.806 58 E CB -0.615 29.104 29.700 0.033 0.000 0.750 58 E HN 0.276 nan 8.360 nan 0.000 0.458 59 Y N 1.811 122.136 120.300 0.043 0.000 2.165 59 Y HA -0.211 4.301 4.550 -0.063 0.000 0.286 59 Y C 2.053 178.055 175.900 0.171 0.000 1.155 59 Y CA 1.645 59.803 58.100 0.097 0.000 1.164 59 Y CB -0.037 38.391 38.460 -0.054 0.000 0.978 59 Y HN -0.163 nan 8.280 nan 0.000 0.513 60 R N -0.820 119.743 120.500 0.105 0.000 2.081 60 R HA -0.135 4.168 4.340 -0.063 0.000 0.235 60 R C 2.236 178.541 176.300 0.009 0.000 1.131 60 R CA 1.611 57.714 56.100 0.005 0.000 0.960 60 R CB -0.671 29.695 30.300 0.110 0.000 0.856 60 R HN 0.257 nan 8.270 nan 0.000 0.436 61 V N 0.744 120.704 119.914 0.077 0.000 2.295 61 V HA -0.266 3.816 4.120 -0.063 0.000 0.246 61 V C 1.921 178.113 176.094 0.164 0.000 1.049 61 V CA 1.890 64.249 62.300 0.099 0.000 1.024 61 V CB -0.536 31.338 31.823 0.085 0.000 0.648 61 V HN 0.287 nan 8.190 nan 0.000 0.447 62 F N 0.976 120.915 119.950 -0.019 0.000 2.126 62 F HA -0.253 4.236 4.527 -0.063 0.000 0.299 62 F C 2.583 178.411 175.800 0.047 0.000 1.096 62 F CA 2.253 60.264 58.000 0.019 0.000 1.255 62 F CB -0.064 38.926 39.000 -0.017 0.000 0.997 62 F HN 0.014 nan 8.300 nan 0.000 0.479 63 K N 0.080 120.360 120.400 -0.199 0.000 2.032 63 K HA -0.303 3.979 4.320 -0.063 0.000 0.209 63 K C 2.199 178.692 176.600 -0.178 0.000 1.048 63 K CA 1.891 57.978 56.287 -0.333 0.000 0.927 63 K CB -0.321 31.952 32.500 -0.379 0.000 0.712 63 K HN 0.237 nan 8.250 nan 0.000 0.441 64 Q N -0.185 119.573 119.800 -0.071 0.000 2.167 64 Q HA -0.169 4.133 4.340 -0.063 0.000 0.202 64 Q C 1.579 177.571 176.000 -0.013 0.000 0.970 64 Q CA 1.822 57.605 55.803 -0.034 0.000 0.855 64 Q CB -0.434 28.310 28.738 0.010 0.000 0.911 64 Q HN 0.536 nan 8.270 nan 0.000 0.438 65 W N -0.103 121.113 121.300 -0.140 0.000 2.381 65 W HA -0.099 4.523 4.660 -0.064 0.000 0.301 65 W C 1.370 177.739 176.519 -0.250 0.000 1.205 65 W CA 1.345 58.599 57.345 -0.151 0.000 1.285 65 W CB -0.270 29.146 29.460 -0.074 0.000 1.133 65 W HN 0.181 nan 8.180 nan 0.000 0.521 66 L N 0.322 121.400 121.223 -0.241 0.000 2.012 66 L HA -0.274 4.028 4.340 -0.063 0.000 0.210 66 L C 2.472 179.141 176.870 -0.336 0.000 1.073 66 L CA 1.727 56.322 54.840 -0.409 0.000 0.748 66 L CB -0.928 40.965 42.059 -0.277 0.000 0.891 66 L HN 0.021 nan 8.230 nan 0.000 0.431 67 I N -0.198 120.233 120.570 -0.232 0.000 2.163 67 I HA -0.336 3.796 4.170 -0.063 0.000 0.243 67 I C 2.128 178.104 176.117 -0.234 0.000 1.085 67 I CA 1.385 62.584 61.300 -0.170 0.000 1.347 67 I CB -0.460 37.469 38.000 -0.118 0.000 1.044 67 I HN 0.287 nan 8.210 nan 0.000 0.408 68 D N 0.433 120.654 120.400 -0.298 0.000 2.149 68 D HA -0.137 4.466 4.640 -0.063 0.000 0.198 68 D C 2.358 178.371 176.300 -0.478 0.000 0.990 68 D CA 1.096 54.904 54.000 -0.319 0.000 0.839 68 D CB -0.375 40.258 40.800 -0.277 0.000 0.948 68 D HN 0.154 nan 8.370 nan 0.000 0.460 69 V N 0.897 120.323 119.914 -0.813 0.000 2.287 69 V HA -0.184 3.898 4.120 -0.063 0.000 0.248 69 V C 2.531 178.148 176.094 -0.797 0.000 1.053 69 V CA 2.105 63.763 62.300 -1.070 0.000 1.027 69 V CB -1.012 29.663 31.823 -1.913 0.000 0.646 69 V HN 0.261 nan 8.190 nan 0.000 0.447 70 G N -0.723 107.779 108.800 -0.497 0.000 2.404 70 G HA2 -0.201 3.721 3.960 -0.063 0.000 0.215 70 G HA3 -0.201 3.721 3.960 -0.063 0.000 0.215 70 G C 1.459 176.296 174.900 -0.105 0.000 1.174 70 G CA 0.719 45.760 45.100 -0.099 0.000 0.780 70 G HN 0.566 nan 8.290 nan 0.000 0.537 71 E N 0.132 120.249 120.200 -0.138 0.000 2.153 71 E HA -0.043 4.270 4.350 -0.063 0.000 0.194 71 E C 2.544 179.081 176.600 -0.104 0.000 0.988 71 E CA 0.575 56.915 56.400 -0.099 0.000 0.811 71 E CB -0.172 29.471 29.700 -0.094 0.000 0.746 71 E HN 0.405 nan 8.360 nan 0.000 0.466 72 G N 0.080 108.784 108.800 -0.160 0.000 2.920 72 G HA2 0.096 4.018 3.960 -0.063 0.000 0.208 72 G HA3 0.096 4.018 3.960 -0.063 0.000 0.208 72 G C 1.049 175.885 174.900 -0.106 0.000 1.159 72 G CA 0.188 45.209 45.100 -0.131 0.000 0.784 72 G HN 0.361 nan 8.290 nan 0.000 0.535 73 G N 0.307 109.046 108.800 -0.102 0.000 2.225 73 G HA2 -0.273 3.650 3.960 -0.063 0.000 0.267 73 G HA3 -0.273 3.650 3.960 -0.063 0.000 0.267 73 G C 0.583 175.444 174.900 -0.065 0.000 1.024 73 G CA 0.546 45.617 45.100 -0.048 0.000 0.784 73 G HN 0.560 nan 8.290 nan 0.000 0.507 74 E N -1.490 118.592 120.200 -0.198 0.000 2.451 74 E HA 0.173 4.485 4.350 -0.063 0.000 0.194 74 E C 1.591 178.077 176.600 -0.190 0.000 1.027 74 E CA -0.599 55.691 56.400 -0.184 0.000 0.914 74 E CB 0.060 29.629 29.700 -0.219 0.000 1.054 74 E HN 0.790 nan 8.360 nan 0.000 0.461 75 W N 1.289 122.571 121.300 -0.031 0.000 2.355 75 W HA -0.096 4.527 4.660 -0.062 0.000 0.309 75 W C -0.760 175.792 176.519 0.055 0.000 1.206 75 W CA 0.806 58.152 57.345 0.003 0.000 1.284 75 W CB -1.115 28.321 29.460 -0.039 0.000 1.145 75 W HN 0.202 nan 8.180 nan 0.000 0.502 76 P HA -0.223 nan 4.420 nan 0.000 0.215 76 P C 1.689 179.020 177.300 0.052 0.000 1.153 76 P CA 1.391 64.559 63.100 0.112 0.000 0.853 76 P CB -0.295 31.428 31.700 0.038 0.000 0.788 77 L N -1.386 119.850 121.223 0.022 0.000 1.994 77 L HA -0.134 4.168 4.340 -0.063 0.000 0.208 77 L C 2.271 179.187 176.870 0.077 0.000 1.071 77 L CA 1.832 56.665 54.840 -0.011 0.000 0.745 77 L CB -1.474 40.590 42.059 0.009 0.000 0.892 77 L HN -0.140 nan 8.230 nan 0.000 0.431 78 F N -0.593 119.392 119.950 0.057 0.000 2.134 78 F HA -0.194 4.296 4.527 -0.061 0.000 0.299 78 F C 2.037 178.011 175.800 0.291 0.000 1.097 78 F CA 1.771 59.888 58.000 0.195 0.000 1.264 78 F CB -0.168 38.858 39.000 0.043 0.000 1.001 78 F HN 0.061 nan 8.300 nan 0.000 0.479 79 L N -0.242 121.216 121.223 0.392 0.000 2.072 79 L HA -0.183 4.119 4.340 -0.063 0.000 0.205 79 L C 2.050 178.979 176.870 0.098 0.000 1.079 79 L CA 1.283 56.303 54.840 0.300 0.000 0.752 79 L CB -0.778 41.473 42.059 0.321 0.000 0.906 79 L HN 0.027 nan 8.230 nan 0.000 0.436 80 D N -0.429 119.997 120.400 0.043 0.000 2.178 80 D HA -0.136 4.466 4.640 -0.063 0.000 0.201 80 D C 2.270 178.524 176.300 -0.076 0.000 0.980 80 D CA 0.967 54.957 54.000 -0.016 0.000 0.842 80 D CB -0.056 40.712 40.800 -0.053 0.000 0.948 80 D HN 0.103 nan 8.370 nan 0.000 0.472 81 V N -0.225 119.568 119.914 -0.202 0.000 2.346 81 V HA -0.128 3.954 4.120 -0.063 0.000 0.244 81 V C 1.642 177.421 176.094 -0.526 0.000 1.037 81 V CA 1.219 63.246 62.300 -0.456 0.000 1.029 81 V CB -0.301 31.063 31.823 -0.765 0.000 0.663 81 V HN 0.072 nan 8.190 nan 0.000 0.454 82 F N -1.700 118.144 119.950 -0.175 0.000 2.731 82 F HA 0.316 4.806 4.527 -0.061 0.000 0.298 82 F C 1.719 177.554 175.800 0.058 0.000 1.106 82 F CA 0.335 58.268 58.000 -0.112 0.000 1.329 82 F CB 0.284 39.011 39.000 -0.455 0.000 1.100 82 F HN 0.028 nan 8.300 nan 0.000 0.592 83 I N -1.147 119.510 120.570 0.146 0.000 4.033 83 I HA 0.011 4.143 4.170 -0.063 0.000 0.296 83 I C 2.126 178.191 176.117 -0.087 0.000 1.210 83 I CA 0.504 61.824 61.300 0.032 0.000 1.341 83 I CB -0.793 37.274 38.000 0.110 0.000 1.369 83 I HN 0.053 nan 8.210 nan 0.000 0.453 84 E N 1.524 121.726 120.200 0.003 0.000 2.130 84 E HA -0.297 4.015 4.350 -0.063 0.000 0.196 84 E C 2.137 178.728 176.600 -0.014 0.000 0.998 84 E CA 2.031 58.432 56.400 0.001 0.000 0.806 84 E CB -0.152 29.568 29.700 0.034 0.000 0.738 84 E HN 0.716 nan 8.360 nan 0.000 0.459 85 H N -1.164 117.917 119.070 0.018 0.000 2.426 85 H HA -0.022 4.497 4.556 -0.061 0.000 0.298 85 H C 1.967 177.314 175.328 0.032 0.000 1.107 85 H CA 1.725 57.786 56.048 0.021 0.000 1.298 85 H CB -0.362 29.407 29.762 0.011 0.000 1.377 85 H HN -0.039 nan 8.280 nan 0.000 0.519 86 S N 0.144 115.557 115.700 -0.478 0.000 2.414 86 S HA -0.050 4.383 4.470 -0.063 0.000 0.227 86 S C 2.252 176.798 174.600 -0.091 0.000 1.022 86 S CA 0.783 58.836 58.200 -0.246 0.000 0.958 86 S CB -0.080 62.947 63.200 -0.288 0.000 0.797 86 S HN 0.308 nan 8.310 nan 0.000 0.493 87 V N 2.109 121.976 119.914 -0.079 0.000 2.358 87 V HA -0.111 3.971 4.120 -0.063 0.000 0.246 87 V C 2.662 178.756 176.094 0.001 0.000 1.047 87 V CA 1.561 63.846 62.300 -0.026 0.000 1.035 87 V CB -0.514 31.299 31.823 -0.016 0.000 0.658 87 V HN 0.429 nan 8.190 nan 0.000 0.452 88 E N 0.524 120.733 120.200 0.016 0.000 2.106 88 E HA -0.259 4.054 4.350 -0.063 0.000 0.192 88 E C 2.237 178.862 176.600 0.041 0.000 0.984 88 E CA 1.489 57.911 56.400 0.037 0.000 0.806 88 E CB -0.023 29.711 29.700 0.057 0.000 0.750 88 E HN 0.742 nan 8.360 nan 0.000 0.458 89 E N -0.066 120.160 120.200 0.043 0.000 2.160 89 E HA -0.145 4.168 4.350 -0.063 0.000 0.195 89 E C 2.118 178.738 176.600 0.033 0.000 0.991 89 E CA 1.138 57.567 56.400 0.048 0.000 0.810 89 E CB 0.208 29.943 29.700 0.059 0.000 0.742 89 E HN 0.089 nan 8.360 nan 0.000 0.466 90 V N 1.073 120.999 119.914 0.020 0.000 2.270 90 V HA -0.251 3.831 4.120 -0.063 0.000 0.245 90 V C 2.407 178.514 176.094 0.022 0.000 1.043 90 V CA 1.592 63.903 62.300 0.018 0.000 1.014 90 V CB -0.526 31.303 31.823 0.009 0.000 0.645 90 V HN 0.356 nan 8.190 nan 0.000 0.447 91 L N 1.036 122.272 121.223 0.022 0.000 2.079 91 L HA -0.111 4.191 4.340 -0.063 0.000 0.210 91 L C 2.402 179.290 176.870 0.031 0.000 1.081 91 L CA 2.306 57.161 54.840 0.025 0.000 0.752 91 L CB -0.940 41.134 42.059 0.025 0.000 0.896 91 L HN 0.233 nan 8.230 nan 0.000 0.433 92 A N -0.393 122.449 122.820 0.037 0.000 1.978 92 A HA -0.236 4.046 4.320 -0.063 0.000 0.220 92 A C 2.370 179.977 177.584 0.038 0.000 1.170 92 A CA 1.739 53.802 52.037 0.043 0.000 0.636 92 A CB -0.552 18.477 19.000 0.049 0.000 0.810 92 A HN 0.533 nan 8.150 nan 0.000 0.448 93 R N 0.296 120.816 120.500 0.032 0.000 2.105 93 R HA -0.124 4.178 4.340 -0.063 0.000 0.239 93 R C 2.201 178.517 176.300 0.027 0.000 1.135 93 R CA 1.680 57.797 56.100 0.028 0.000 0.967 93 R CB -0.373 29.942 30.300 0.024 0.000 0.861 93 R HN 0.686 nan 8.270 nan 0.000 0.442 94 S N -0.069 115.647 115.700 0.027 0.000 2.593 94 S HA 0.122 4.554 4.470 -0.063 0.000 0.217 94 S C 0.452 175.069 174.600 0.028 0.000 0.966 94 S CA -0.309 57.906 58.200 0.025 0.000 0.914 94 S CB 0.225 63.438 63.200 0.022 0.000 0.776 94 S HN 0.096 nan 8.310 nan 0.000 0.523 95 R N 0.402 120.922 120.500 0.033 0.000 2.621 95 R HA 0.465 4.767 4.340 -0.063 0.000 0.292 95 R C -0.114 176.210 176.300 0.040 0.000 0.969 95 R CA -0.557 55.566 56.100 0.038 0.000 0.887 95 R CB 1.545 31.872 30.300 0.045 0.000 1.180 95 R HN 0.156 nan 8.270 nan 0.000 0.450 96 K N 0.583 121.007 120.400 0.040 0.000 2.348 96 K HA 0.128 4.410 4.320 -0.063 0.000 0.194 96 K C 1.249 177.876 176.600 0.046 0.000 1.052 96 K CA 0.178 56.487 56.287 0.038 0.000 1.004 96 K CB 0.653 33.171 32.500 0.030 0.000 0.873 96 K HN 0.669 nan 8.250 nan 0.000 0.523 97 G N 1.209 110.044 108.800 0.057 0.000 2.479 97 G HA2 -0.048 3.874 3.960 -0.063 0.000 0.275 97 G HA3 -0.048 3.874 3.960 -0.063 0.000 0.275 97 G C -0.190 174.768 174.900 0.097 0.000 1.421 97 G CA -0.282 44.863 45.100 0.075 0.000 1.059 97 G HN 0.138 nan 8.290 nan 0.000 0.535 98 T N 0.007 114.646 114.554 0.141 0.000 2.932 98 T HA 0.238 4.550 4.350 -0.063 0.000 0.312 98 T C 0.927 175.735 174.700 0.179 0.000 1.071 98 T CA -0.589 61.623 62.100 0.188 0.000 1.128 98 T CB 0.031 69.089 68.868 0.317 0.000 0.984 98 T HN 0.215 nan 8.240 nan 0.000 0.549 99 M N 3.824 123.525 119.600 0.168 0.000 2.251 99 M HA 0.233 4.675 4.480 -0.063 0.000 0.343 99 M C 1.200 177.581 176.300 0.135 0.000 1.245 99 M CA -0.013 55.366 55.300 0.132 0.000 1.061 99 M CB -0.559 32.114 32.600 0.121 0.000 1.723 99 M HN 0.898 nan 8.290 nan 0.000 0.449 100 G N 1.327 110.189 108.800 0.102 0.000 2.547 100 G HA2 0.546 4.468 3.960 -0.063 0.000 0.291 100 G HA3 0.546 4.468 3.960 -0.063 0.000 0.291 100 G C -0.634 174.313 174.900 0.078 0.000 1.211 100 G CA -0.337 44.814 45.100 0.084 0.000 0.950 100 G HN 0.703 nan 8.290 nan 0.000 0.504 101 S N -1.784 113.954 115.700 0.065 0.000 2.656 101 S HA 0.506 4.938 4.470 -0.063 0.000 0.273 101 S C -0.115 174.528 174.600 0.071 0.000 1.168 101 S CA -0.692 57.551 58.200 0.072 0.000 0.817 101 S CB 0.845 64.083 63.200 0.064 0.000 1.146 101 S HN 1.033 nan 8.310 nan 0.000 0.475 102 I N 0.744 121.363 120.570 0.083 0.000 2.872 102 I HA 0.257 4.390 4.170 -0.063 0.000 0.291 102 I C 1.259 177.454 176.117 0.129 0.000 1.216 102 I CA 0.172 61.526 61.300 0.090 0.000 1.424 102 I CB 0.456 38.507 38.000 0.085 0.000 1.351 102 I HN 0.950 nan 8.210 nan 0.000 0.592 103 E N 3.938 124.211 120.200 0.122 0.000 2.107 103 E HA 0.108 4.420 4.350 -0.063 0.000 0.191 103 E C 1.161 177.881 176.600 0.200 0.000 0.982 103 E CA 0.855 57.369 56.400 0.190 0.000 0.809 103 E CB -0.125 29.633 29.700 0.097 0.000 0.756 103 E HN 1.089 nan 8.360 nan 0.000 0.459 104 G N 0.685 109.544 108.800 0.098 0.000 2.806 104 G HA2 -0.228 3.695 3.960 -0.063 0.000 0.236 104 G HA3 -0.228 3.695 3.960 -0.063 0.000 0.236 104 G C -1.939 172.872 174.900 -0.148 0.000 1.387 104 G CA -0.054 45.041 45.100 -0.008 0.000 0.884 104 G HN 0.268 nan 8.290 nan 0.000 0.560 105 P HA 0.175 nan 4.420 nan 0.000 0.261 105 P C 0.445 177.298 177.300 -0.745 0.000 1.268 105 P CA 0.863 63.623 63.100 -0.567 0.000 0.833 105 P CB 0.034 31.298 31.700 -0.727 0.000 1.231 106 Y N -1.910 118.092 120.300 -0.497 0.000 2.555 106 Y HA 0.195 4.709 4.550 -0.061 0.000 0.259 106 Y C 0.941 176.578 175.900 -0.438 0.000 1.179 106 Y CA -1.098 56.536 58.100 -0.775 0.000 1.230 106 Y CB -0.137 37.519 38.460 -1.339 0.000 1.146 106 Y HN -0.148 nan 8.280 nan 0.000 0.526 107 Y N 2.372 122.400 120.300 -0.454 0.000 2.411 107 Y HA 0.337 4.849 4.550 -0.064 0.000 0.333 107 Y C -0.408 175.214 175.900 -0.463 0.000 1.186 107 Y CA -1.029 56.488 58.100 -0.971 0.000 1.381 107 Y CB 0.435 38.392 38.460 -0.838 0.000 1.273 107 Y HN -0.080 nan 8.280 nan 0.000 0.546 108 I N 6.015 125.925 120.570 -1.099 0.000 2.466 108 I HA 0.219 4.352 4.170 -0.063 0.000 0.289 108 I C -0.143 175.376 176.117 -0.997 0.000 1.026 108 I CA -0.940 59.922 61.300 -0.730 0.000 1.078 108 I CB 1.605 39.486 38.000 -0.199 0.000 1.249 108 I HN 0.710 nan 8.210 nan 0.000 0.429 109 E N 4.232 123.950 120.200 -0.804 0.000 2.408 109 E HA 0.096 4.408 4.350 -0.063 0.000 0.259 109 E C 0.051 176.547 176.600 -0.173 0.000 1.110 109 E CA 0.200 56.335 56.400 -0.442 0.000 0.929 109 E CB 0.347 29.932 29.700 -0.190 0.000 0.971 109 E HN 0.607 nan 8.360 nan 0.000 0.438 110 N N -0.136 118.470 118.700 -0.156 0.000 2.776 110 N HA -0.206 4.496 4.740 -0.063 0.000 0.250 110 N C -0.642 174.589 175.510 -0.465 0.000 1.112 110 N CA 0.324 53.264 53.050 -0.183 0.000 0.733 110 N CB -1.342 37.096 38.487 -0.082 0.000 1.097 110 N HN 0.453 nan 8.380 nan 0.000 0.558 111 S N -0.404 114.937 115.700 -0.598 0.000 2.558 111 S HA 0.247 4.679 4.470 -0.063 0.000 0.288 111 S C -2.140 171.991 174.600 -0.782 0.000 1.318 111 S CA -0.938 56.588 58.200 -1.122 0.000 1.056 111 S CB 0.656 63.562 63.200 -0.490 0.000 0.853 111 S HN -0.023 nan 8.310 nan 0.000 0.505 112 P HA 0.143 nan 4.420 nan 0.000 0.268 112 P C -0.237 176.894 177.300 -0.281 0.000 1.205 112 P CA -0.098 62.694 63.100 -0.513 0.000 0.771 112 P CB 0.284 31.697 31.700 -0.478 0.000 0.858 113 E N 1.997 122.087 120.200 -0.183 0.000 2.373 113 E HA 0.257 4.569 4.350 -0.063 0.000 0.267 113 E C -0.303 176.257 176.600 -0.066 0.000 1.032 113 E CA -0.104 56.235 56.400 -0.102 0.000 0.889 113 E CB 0.336 29.993 29.700 -0.072 0.000 0.984 113 E HN 0.348 nan 8.360 nan 0.000 0.425 114 L N 3.417 124.623 121.223 -0.029 0.000 2.371 114 L HA 0.463 4.766 4.340 -0.063 0.000 0.262 114 L C -2.261 174.625 176.870 0.026 0.000 1.006 114 L CA -2.442 52.399 54.840 0.000 0.000 0.818 114 L CB 1.958 44.026 42.059 0.015 0.000 1.354 114 L HN 0.387 nan 8.230 nan 0.000 0.415 115 P HA 0.021 nan 4.420 nan 0.000 0.271 115 P C 0.435 177.784 177.300 0.081 0.000 1.244 115 P CA -0.255 62.876 63.100 0.051 0.000 0.793 115 P CB 0.635 32.363 31.700 0.046 0.000 0.984 116 S N 0.387 116.143 115.700 0.093 0.000 2.399 116 S HA -0.169 4.264 4.470 -0.063 0.000 0.231 116 S C 0.729 175.423 174.600 0.156 0.000 1.022 116 S CA 0.905 59.188 58.200 0.138 0.000 0.983 116 S CB -0.758 62.517 63.200 0.124 0.000 0.803 116 S HN 0.651 nan 8.310 nan 0.000 0.480 117 K N 0.889 121.358 120.400 0.115 0.000 2.367 117 K HA 0.625 4.907 4.320 -0.063 0.000 0.263 117 K C -0.657 176.003 176.600 0.100 0.000 1.000 117 K CA -0.726 55.631 56.287 0.115 0.000 0.891 117 K CB 1.109 33.664 32.500 0.092 0.000 1.117 117 K HN 0.444 nan 8.250 nan 0.000 0.443 118 C N -0.718 118.650 119.300 0.113 0.000 3.321 118 C HA 0.756 5.178 4.460 -0.063 0.000 0.329 118 C C -0.581 174.467 174.990 0.097 0.000 1.394 118 C CA -0.677 58.396 59.018 0.092 0.000 1.291 118 C CB 1.218 29.009 27.740 0.084 0.000 1.606 118 C HN 0.929 nan 8.230 nan 0.000 0.463 119 T N 0.967 115.567 114.554 0.078 0.000 2.856 119 T HA 0.602 4.915 4.350 -0.063 0.000 0.283 119 T C -0.357 174.385 174.700 0.069 0.000 1.008 119 T CA -0.513 61.633 62.100 0.077 0.000 0.997 119 T CB 0.624 69.531 68.868 0.065 0.000 0.992 119 T HN 0.801 nan 8.240 nan 0.000 0.454 120 L N 4.486 125.756 121.223 0.078 0.000 2.467 120 L HA 0.323 4.626 4.340 -0.063 0.000 0.270 120 L C -1.785 175.119 176.870 0.057 0.000 1.205 120 L CA -1.984 52.897 54.840 0.069 0.000 0.828 120 L CB 0.222 42.327 42.059 0.077 0.000 1.101 120 L HN 0.563 nan 8.230 nan 0.000 0.479 121 P HA 0.079 nan 4.420 nan 0.000 0.265 121 P C -0.706 176.622 177.300 0.045 0.000 1.193 121 P CA 0.223 63.359 63.100 0.060 0.000 0.765 121 P CB 0.600 32.357 31.700 0.095 0.000 0.823 122 M N 0.412 120.034 119.600 0.037 0.000 2.721 122 M HA 0.602 5.045 4.480 -0.063 0.000 0.271 122 M C -1.042 175.271 176.300 0.022 0.000 1.259 122 M CA -1.177 54.137 55.300 0.024 0.000 0.835 122 M CB 2.345 34.959 32.600 0.025 0.000 1.689 122 M HN -0.070 nan 8.290 nan 0.000 0.470 123 R N 0.477 120.987 120.500 0.017 0.000 2.546 123 R HA 0.318 4.620 4.340 -0.063 0.000 0.266 123 R C 0.689 177.002 176.300 0.022 0.000 1.086 123 R CA -0.359 55.752 56.100 0.018 0.000 1.160 123 R CB 0.736 31.047 30.300 0.019 0.000 1.138 123 R HN 0.793 nan 8.270 nan 0.000 0.567 124 E N 1.004 121.217 120.200 0.021 0.000 2.118 124 E HA -0.265 4.047 4.350 -0.063 0.000 0.195 124 E C 1.318 177.932 176.600 0.023 0.000 0.992 124 E CA 1.594 58.006 56.400 0.021 0.000 0.804 124 E CB 0.113 29.824 29.700 0.018 0.000 0.741 124 E HN 0.474 nan 8.360 nan 0.000 0.458 125 E N 0.823 121.039 120.200 0.027 0.000 2.085 125 E HA -0.187 4.126 4.350 -0.063 0.000 0.194 125 E C 1.650 178.269 176.600 0.033 0.000 0.994 125 E CA 1.326 57.746 56.400 0.033 0.000 0.801 125 E CB -0.008 29.719 29.700 0.044 0.000 0.743 125 E HN 0.239 nan 8.360 nan 0.000 0.453 126 D N 0.488 120.907 120.400 0.032 0.000 2.219 126 D HA -0.127 4.476 4.640 -0.063 0.000 0.205 126 D C 1.248 177.563 176.300 0.025 0.000 0.970 126 D CA 0.731 54.749 54.000 0.030 0.000 0.851 126 D CB -0.102 40.715 40.800 0.028 0.000 0.943 126 D HN 0.356 nan 8.370 nan 0.000 0.488 127 E N 0.435 120.649 120.200 0.023 0.000 2.409 127 E HA -0.118 4.194 4.350 -0.063 0.000 0.198 127 E C 1.535 178.144 176.600 0.016 0.000 1.024 127 E CA 0.433 56.844 56.400 0.020 0.000 0.861 127 E CB 0.133 29.845 29.700 0.020 0.000 0.788 127 E HN -0.011 nan 8.360 nan 0.000 0.521 128 K N 0.290 120.700 120.400 0.016 0.000 2.459 128 K HA 0.030 4.313 4.320 -0.063 0.000 0.193 128 K C 0.163 176.767 176.600 0.008 0.000 1.030 128 K CA 0.258 56.553 56.287 0.013 0.000 1.026 128 K CB 0.400 32.910 32.500 0.017 0.000 0.809 128 K HN -0.036 nan 8.250 nan 0.000 0.504 129 I N 1.529 122.103 120.570 0.006 0.000 2.488 129 I HA 0.061 4.193 4.170 -0.063 0.000 0.299 129 I C 0.410 176.516 176.117 -0.017 0.000 0.984 129 I CA -0.752 60.545 61.300 -0.005 0.000 1.250 129 I CB 1.039 39.037 38.000 -0.003 0.000 1.389 129 I HN 0.088 nan 8.210 nan 0.000 0.488 130 T N 3.966 118.502 114.554 -0.031 0.000 2.866 130 T HA 0.144 4.457 4.350 -0.063 0.000 0.293 130 T C -2.467 172.199 174.700 -0.057 0.000 1.005 130 T CA -0.798 61.277 62.100 -0.042 0.000 1.162 130 T CB -0.222 68.615 68.868 -0.053 0.000 0.968 130 T HN 0.286 nan 8.240 nan 0.000 0.530 131 P HA 0.346 nan 4.420 nan 0.000 0.272 131 P C -0.808 176.424 177.300 -0.113 0.000 1.223 131 P CA -0.749 62.309 63.100 -0.070 0.000 0.784 131 P CB 0.447 32.106 31.700 -0.069 0.000 0.923 132 L N 3.582 124.750 121.223 -0.091 0.000 2.349 132 L HA 0.452 4.754 4.340 -0.063 0.000 0.278 132 L C -1.328 175.516 176.870 -0.043 0.000 0.996 132 L CA -0.471 54.322 54.840 -0.078 0.000 0.825 132 L CB 1.656 43.691 42.059 -0.040 0.000 1.243 132 L HN 0.020 nan 8.230 nan 0.000 0.412 133 V N 5.943 125.777 119.914 -0.133 0.000 2.328 133 V HA 0.381 4.464 4.120 -0.063 0.000 0.278 133 V C -0.681 175.509 176.094 0.161 0.000 1.021 133 V CA -0.337 61.936 62.300 -0.045 0.000 0.838 133 V CB 0.984 32.642 31.823 -0.276 0.000 0.999 133 V HN 0.650 nan 8.190 nan 0.000 0.447 134 F N 4.596 124.609 119.950 0.105 0.000 2.375 134 F HA 0.683 5.170 4.527 -0.066 0.000 0.361 134 F C 0.332 176.289 175.800 0.262 0.000 1.117 134 F CA 0.086 58.192 58.000 0.177 0.000 1.037 134 F CB 1.243 40.346 39.000 0.172 0.000 1.192 134 F HN 0.469 nan 8.300 nan 0.000 0.452 135 S N 3.249 118.832 115.700 -0.195 0.000 2.607 135 S HA 1.012 5.444 4.470 -0.063 0.000 0.303 135 S C -0.101 174.211 174.600 -0.481 0.000 1.086 135 S CA -0.386 57.694 58.200 -0.201 0.000 0.995 135 S CB 1.754 64.889 63.200 -0.108 0.000 1.084 135 S HN 1.136 nan 8.310 nan 0.000 0.507 136 G N 0.299 108.609 108.800 -0.817 0.000 2.333 136 G HA2 0.439 4.361 3.960 -0.063 0.000 0.288 136 G HA3 0.439 4.361 3.960 -0.063 0.000 0.288 136 G C -2.297 172.001 174.900 -1.005 0.000 1.286 136 G CA -0.648 43.997 45.100 -0.759 0.000 0.865 136 G HN 0.680 nan 8.290 nan 0.000 0.506 137 Q N -0.661 118.882 119.800 -0.428 0.000 2.359 137 Q HA 0.620 4.922 4.340 -0.063 0.000 0.274 137 Q C -1.336 174.794 176.000 0.217 0.000 1.074 137 Q CA -0.753 54.972 55.803 -0.130 0.000 0.810 137 Q CB 2.733 31.406 28.738 -0.108 0.000 1.342 137 Q HN 0.557 nan 8.270 nan 0.000 0.427 138 V N 3.132 123.255 119.914 0.348 0.000 2.432 138 V HA 0.457 4.540 4.120 -0.063 0.000 0.275 138 V C 0.282 176.478 176.094 0.171 0.000 1.043 138 V CA -0.014 62.485 62.300 0.330 0.000 0.925 138 V CB 0.858 32.867 31.823 0.310 0.000 0.985 138 V HN 0.910 nan 8.190 nan 0.000 0.466 139 T N 0.548 115.186 114.554 0.139 0.000 2.901 139 T HA 0.608 4.920 4.350 -0.063 0.000 0.293 139 T C -0.561 174.183 174.700 0.074 0.000 1.084 139 T CA -0.863 61.284 62.100 0.079 0.000 1.008 139 T CB 2.102 70.993 68.868 0.038 0.000 1.170 139 T HN 0.654 nan 8.240 nan 0.000 0.509 140 D N 0.949 121.379 120.400 0.050 0.000 2.440 140 D HA 0.164 4.766 4.640 -0.063 0.000 0.269 140 D C 1.290 177.611 176.300 0.035 0.000 1.249 140 D CA -0.896 53.130 54.000 0.044 0.000 1.055 140 D CB 0.008 40.829 40.800 0.034 0.000 1.104 140 D HN 0.258 nan 8.370 nan 0.000 0.561 141 L N -0.357 120.884 121.223 0.030 0.000 2.362 141 L HA -0.014 4.288 4.340 -0.063 0.000 0.219 141 L C 1.290 178.168 176.870 0.013 0.000 1.134 141 L CA 1.405 56.259 54.840 0.023 0.000 0.807 141 L CB -1.132 40.941 42.059 0.023 0.000 0.927 141 L HN 0.412 nan 8.230 nan 0.000 0.447 142 D N -0.989 119.418 120.400 0.011 0.000 2.354 142 D HA 0.168 4.771 4.640 -0.063 0.000 0.209 142 D C 1.645 177.945 176.300 -0.000 0.000 1.015 142 D CA 0.962 54.965 54.000 0.005 0.000 0.867 142 D CB 0.636 41.439 40.800 0.006 0.000 0.933 142 D HN 0.318 nan 8.370 nan 0.000 0.520 143 G N 1.096 109.897 108.800 0.001 0.000 2.159 143 G HA2 -0.251 3.672 3.960 -0.063 0.000 0.227 143 G HA3 -0.251 3.672 3.960 -0.063 0.000 0.227 143 G C -0.114 174.785 174.900 -0.002 0.000 0.986 143 G CA -0.432 44.664 45.100 -0.006 0.000 0.651 143 G HN 0.301 nan 8.290 nan 0.000 0.523 144 N N 0.797 119.502 118.700 0.008 0.000 2.497 144 N HA 0.497 5.199 4.740 -0.063 0.000 0.271 144 N C 0.802 176.325 175.510 0.021 0.000 1.142 144 N CA 0.585 53.642 53.050 0.011 0.000 0.965 144 N CB 1.123 39.618 38.487 0.013 0.000 1.077 144 N HN 0.467 nan 8.380 nan 0.000 0.462 145 G N 1.498 110.309 108.800 0.018 0.000 2.398 145 G HA2 0.336 4.258 3.960 -0.063 0.000 0.246 145 G HA3 0.336 4.258 3.960 -0.063 0.000 0.246 145 G C -0.386 174.539 174.900 0.041 0.000 1.289 145 G CA -0.454 44.664 45.100 0.030 0.000 0.869 145 G HN 0.428 nan 8.290 nan 0.000 0.543 146 L N 1.666 122.925 121.223 0.061 0.000 2.307 146 L HA 0.607 4.910 4.340 -0.063 0.000 0.284 146 L C 0.712 177.620 176.870 0.064 0.000 1.023 146 L CA -0.855 54.021 54.840 0.060 0.000 0.810 146 L CB 1.771 43.871 42.059 0.067 0.000 1.231 146 L HN 0.609 nan 8.230 nan 0.000 0.423 147 A N 1.631 124.481 122.820 0.049 0.000 2.279 147 A HA 0.667 4.950 4.320 -0.063 0.000 0.303 147 A C 1.031 178.642 177.584 0.045 0.000 1.108 147 A CA 0.335 52.401 52.037 0.048 0.000 0.830 147 A CB 0.827 19.848 19.000 0.036 0.000 1.106 147 A HN 1.084 nan 8.150 nan 0.000 0.493 148 G N -0.928 107.899 108.800 0.044 0.000 2.162 148 G HA2 0.154 4.076 3.960 -0.063 0.000 0.260 148 G HA3 0.154 4.076 3.960 -0.063 0.000 0.260 148 G C 0.535 175.459 174.900 0.041 0.000 0.976 148 G CA 0.550 45.672 45.100 0.037 0.000 0.655 148 G HN 2.086 nan 8.290 nan 0.000 0.533 149 A N -0.280 122.575 122.820 0.058 0.000 2.354 149 A HA 0.735 5.017 4.320 -0.063 0.000 0.269 149 A C 0.408 178.022 177.584 0.050 0.000 1.109 149 A CA 0.291 52.364 52.037 0.060 0.000 0.800 149 A CB 0.611 19.669 19.000 0.096 0.000 1.045 149 A HN 0.435 nan 8.150 nan 0.000 0.489 150 K N 0.730 121.141 120.400 0.017 0.000 2.375 150 K HA 0.619 4.902 4.320 -0.063 0.000 0.249 150 K C -1.627 174.941 176.600 -0.054 0.000 0.942 150 K CA -0.716 55.570 56.287 -0.002 0.000 0.806 150 K CB 2.599 35.099 32.500 -0.001 0.000 1.227 150 K HN 0.335 nan 8.250 nan 0.000 0.430 151 V N 2.563 122.434 119.914 -0.072 0.000 2.349 151 V HA 0.183 4.265 4.120 -0.063 0.000 0.284 151 V C -0.703 175.364 176.094 -0.045 0.000 1.014 151 V CA -0.763 61.447 62.300 -0.150 0.000 0.826 151 V CB 1.213 32.873 31.823 -0.271 0.000 1.009 151 V HN 0.709 nan 8.190 nan 0.000 0.431 152 E N 4.063 124.273 120.200 0.017 0.000 2.229 152 E HA 0.503 4.816 4.350 -0.063 0.000 0.283 152 E C -0.927 175.836 176.600 0.271 0.000 1.030 152 E CA -0.545 55.951 56.400 0.160 0.000 0.836 152 E CB 1.982 31.829 29.700 0.246 0.000 1.068 152 E HN 0.401 nan 8.360 nan 0.000 0.401 153 L N 5.262 126.664 121.223 0.297 0.000 2.386 153 L HA 0.653 4.956 4.340 -0.063 0.000 0.271 153 L C -1.880 175.294 176.870 0.507 0.000 0.993 153 L CA -0.478 54.530 54.840 0.281 0.000 0.819 153 L CB 0.839 42.961 42.059 0.104 0.000 1.294 153 L HN 0.646 nan 8.230 nan 0.000 0.414 154 W N 4.868 126.285 121.300 0.194 0.000 3.296 154 W HA 0.776 5.402 4.660 -0.057 0.000 0.314 154 W C -1.577 175.130 176.519 0.314 0.000 1.238 154 W CA -0.568 56.897 57.345 0.200 0.000 1.193 154 W CB 0.650 30.256 29.460 0.244 0.000 1.383 154 W HN 0.954 nan 8.180 nan 0.000 0.545 155 H N 0.847 120.027 119.070 0.184 0.000 2.917 155 H HA 0.703 5.224 4.556 -0.059 0.000 0.299 155 H C -1.460 173.579 175.328 -0.482 0.000 1.418 155 H CA -0.791 55.180 56.048 -0.128 0.000 1.138 155 H CB 0.806 30.434 29.762 -0.224 0.000 1.830 155 H HN 0.980 nan 8.280 nan 0.000 0.514 156 A N 1.063 123.472 122.820 -0.686 0.000 2.322 156 A HA 0.340 4.622 4.320 -0.063 0.000 0.269 156 A C -0.068 177.383 177.584 -0.222 0.000 1.094 156 A CA 0.071 51.635 52.037 -0.789 0.000 0.807 156 A CB 0.134 18.687 19.000 -0.744 0.000 1.047 156 A HN 0.735 nan 8.150 nan 0.000 0.487 157 D N 0.002 120.315 120.400 -0.144 0.000 2.433 157 D HA 0.042 4.644 4.640 -0.063 0.000 0.255 157 D C 0.587 176.914 176.300 0.044 0.000 1.226 157 D CA -0.356 53.641 54.000 -0.004 0.000 1.015 157 D CB 0.202 41.026 40.800 0.040 0.000 1.091 157 D HN 0.449 nan 8.370 nan 0.000 0.527 158 N N -1.091 117.648 118.700 0.064 0.000 2.453 158 N HA -0.113 4.589 4.740 -0.063 0.000 0.183 158 N C 0.367 175.935 175.510 0.096 0.000 1.041 158 N CA 0.749 53.838 53.050 0.065 0.000 0.900 158 N CB 0.033 38.549 38.487 0.048 0.000 0.961 158 N HN 0.303 nan 8.380 nan 0.000 0.443 159 D N -0.958 119.528 120.400 0.143 0.000 2.355 159 D HA 0.119 4.722 4.640 -0.063 0.000 0.218 159 D C 1.017 177.341 176.300 0.041 0.000 1.004 159 D CA 0.808 54.918 54.000 0.184 0.000 0.880 159 D CB -0.019 41.012 40.800 0.385 0.000 0.911 159 D HN 0.334 nan 8.370 nan 0.000 0.528 160 G N 0.465 109.281 108.800 0.025 0.000 2.132 160 G HA2 -0.265 3.658 3.960 -0.063 0.000 0.228 160 G HA3 -0.265 3.658 3.960 -0.063 0.000 0.228 160 G C -0.331 174.498 174.900 -0.119 0.000 1.000 160 G CA -0.341 44.728 45.100 -0.052 0.000 0.693 160 G HN 0.314 nan 8.290 nan 0.000 0.515 161 Y N -1.030 119.326 120.300 0.093 0.000 2.429 161 Y HA 0.676 5.189 4.550 -0.063 0.000 0.342 161 Y C 0.218 176.052 175.900 -0.110 0.000 1.004 161 Y CA -1.218 56.935 58.100 0.090 0.000 1.075 161 Y CB 1.396 39.939 38.460 0.138 0.000 1.214 161 Y HN 0.142 nan 8.280 nan 0.000 0.455 162 Y N 0.895 121.223 120.300 0.047 0.000 2.342 162 Y HA 0.288 4.805 4.550 -0.056 0.000 0.334 162 Y C 0.472 176.425 175.900 0.090 0.000 1.067 162 Y CA -0.979 57.094 58.100 -0.045 0.000 1.128 162 Y CB 1.457 39.698 38.460 -0.364 0.000 1.200 162 Y HN 0.596 nan 8.280 nan 0.000 0.464 163 S N 2.330 118.136 115.700 0.176 0.000 2.558 163 S HA 0.017 4.450 4.470 -0.063 0.000 0.288 163 S C 0.222 174.880 174.600 0.097 0.000 1.318 163 S CA -0.125 58.104 58.200 0.049 0.000 1.056 163 S CB 0.656 63.843 63.200 -0.022 0.000 0.853 163 S HN 0.900 nan 8.310 nan 0.000 0.505 164 Q N -0.753 118.972 119.800 -0.124 0.000 2.324 164 Q HA -0.206 4.097 4.340 -0.063 0.000 0.200 164 Q C -0.538 175.126 176.000 -0.560 0.000 0.645 164 Q CA 1.762 57.361 55.803 -0.339 0.000 1.377 164 Q CB -1.789 26.693 28.738 -0.426 0.000 1.486 164 Q HN 0.869 nan 8.270 nan 0.000 0.796 165 F N -0.420 119.541 119.950 0.018 0.000 2.815 165 F HA 0.599 5.088 4.527 -0.062 0.000 0.335 165 F C 0.255 176.138 175.800 0.138 0.000 1.179 165 F CA 0.219 58.283 58.000 0.107 0.000 1.204 165 F CB 1.718 40.832 39.000 0.189 0.000 1.050 165 F HN 0.101 nan 8.300 nan 0.000 0.510 166 A N -0.076 122.815 122.820 0.118 0.000 2.512 166 A HA 0.539 4.822 4.320 -0.063 0.000 0.290 166 A C -2.348 175.173 177.584 -0.104 0.000 1.041 166 A CA -0.870 51.194 52.037 0.046 0.000 0.911 166 A CB 0.734 19.706 19.000 -0.045 0.000 1.407 166 A HN 0.016 nan 8.150 nan 0.000 0.398 167 P HA -0.176 nan 4.420 nan 0.000 0.221 167 P C 1.176 178.436 177.300 -0.066 0.000 1.145 167 P CA 1.564 64.628 63.100 -0.060 0.000 0.795 167 P CB -0.093 31.593 31.700 -0.023 0.000 0.775 168 H N -1.469 117.514 119.070 -0.145 0.000 2.546 168 H HA 0.085 4.602 4.556 -0.065 0.000 0.277 168 H C 0.399 175.657 175.328 -0.117 0.000 1.004 168 H CA 0.264 56.230 56.048 -0.137 0.000 1.231 168 H CB -0.761 28.898 29.762 -0.170 0.000 1.382 168 H HN 0.161 nan 8.280 nan 0.000 0.580 169 L N 2.433 123.347 121.223 -0.515 0.000 2.309 169 L HA 0.359 4.661 4.340 -0.063 0.000 0.282 169 L C -2.096 174.640 176.870 -0.224 0.000 1.036 169 L CA -2.180 52.419 54.840 -0.402 0.000 0.806 169 L CB 1.541 43.333 42.059 -0.445 0.000 1.220 169 L HN -0.026 nan 8.230 nan 0.000 0.429 170 P HA -0.036 nan 4.420 nan 0.000 0.266 170 P C 0.315 177.514 177.300 -0.168 0.000 1.195 170 P CA -0.160 62.868 63.100 -0.119 0.000 0.768 170 P CB 0.481 32.151 31.700 -0.051 0.000 0.838 171 E N 1.357 121.394 120.200 -0.271 0.000 2.265 171 E HA -0.174 4.138 4.350 -0.063 0.000 0.196 171 E C 0.190 176.429 176.600 -0.602 0.000 0.996 171 E CA 1.078 57.165 56.400 -0.523 0.000 0.832 171 E CB -0.322 28.930 29.700 -0.747 0.000 0.756 171 E HN 0.558 nan 8.360 nan 0.000 0.491 172 W N 1.642 122.916 121.300 -0.044 0.000 2.771 172 W HA 0.302 4.923 4.660 -0.066 0.000 0.412 172 W C 0.190 176.692 176.519 -0.028 0.000 0.965 172 W CA -1.041 56.285 57.345 -0.031 0.000 2.045 172 W CB 0.302 29.745 29.460 -0.029 0.000 1.176 172 W HN -0.090 nan 8.180 nan 0.000 0.634 173 N N 2.318 121.075 118.700 0.095 0.000 2.411 173 N HA -0.036 4.667 4.740 -0.063 0.000 0.265 173 N C 0.727 176.248 175.510 0.018 0.000 1.266 173 N CA 0.755 53.828 53.050 0.037 0.000 0.889 173 N CB 0.388 38.856 38.487 -0.032 0.000 1.069 173 N HN 0.274 nan 8.380 nan 0.000 0.476 174 L N 1.035 122.248 121.223 -0.017 0.000 3.717 174 L HA -0.293 4.010 4.340 -0.063 0.000 0.411 174 L C -0.343 176.521 176.870 -0.011 0.000 1.233 174 L CA 0.711 55.463 54.840 -0.148 0.000 0.917 174 L CB -1.391 40.395 42.059 -0.455 0.000 1.902 174 L HN 0.645 nan 8.230 nan 0.000 0.894 175 R N -0.421 120.161 120.500 0.135 0.000 2.673 175 R HA 0.819 5.122 4.340 -0.063 0.000 0.281 175 R C 0.116 176.497 176.300 0.135 0.000 0.991 175 R CA -0.145 56.095 56.100 0.235 0.000 0.896 175 R CB 2.233 32.775 30.300 0.403 0.000 1.201 175 R HN 0.123 nan 8.270 nan 0.000 0.457 176 G N -0.046 108.810 108.800 0.092 0.000 2.616 176 G HA2 0.307 4.229 3.960 -0.063 0.000 0.294 176 G HA3 0.307 4.229 3.960 -0.063 0.000 0.294 176 G C -1.430 173.468 174.900 -0.003 0.000 1.489 176 G CA -0.493 44.599 45.100 -0.013 0.000 0.836 176 G HN 0.362 nan 8.290 nan 0.000 0.527 177 T N 0.203 114.718 114.554 -0.064 0.000 2.821 177 T HA 0.560 4.873 4.350 -0.063 0.000 0.307 177 T C -0.249 174.442 174.700 -0.015 0.000 1.034 177 T CA -0.465 61.619 62.100 -0.027 0.000 0.953 177 T CB -0.004 68.842 68.868 -0.037 0.000 0.968 177 T HN 0.362 nan 8.240 nan 0.000 0.462 178 I N 6.308 126.883 120.570 0.009 0.000 2.396 178 I HA 0.256 4.389 4.170 -0.063 0.000 0.289 178 I C 0.439 176.578 176.117 0.037 0.000 1.056 178 I CA -0.563 60.757 61.300 0.033 0.000 1.365 178 I CB 0.656 38.691 38.000 0.057 0.000 1.407 178 I HN 0.555 nan 8.210 nan 0.000 0.509 179 I N 6.595 127.192 120.570 0.046 0.000 2.347 179 I HA 0.286 4.418 4.170 -0.063 0.000 0.294 179 I C 0.964 177.138 176.117 0.095 0.000 1.090 179 I CA -0.249 61.083 61.300 0.054 0.000 1.314 179 I CB -0.407 37.614 38.000 0.036 0.000 1.423 179 I HN 0.605 nan 8.210 nan 0.000 0.503 180 A N 6.175 129.069 122.820 0.123 0.000 2.429 180 A HA 0.250 4.533 4.320 -0.063 0.000 0.242 180 A C 0.494 178.151 177.584 0.123 0.000 1.088 180 A CA -0.335 51.813 52.037 0.185 0.000 0.784 180 A CB 0.213 19.360 19.000 0.245 0.000 1.038 180 A HN 0.787 nan 8.150 nan 0.000 0.501 181 D N -0.535 119.934 120.400 0.115 0.000 2.447 181 D HA 0.199 4.801 4.640 -0.063 0.000 0.265 181 D C 0.471 176.806 176.300 0.060 0.000 1.250 181 D CA -0.025 54.019 54.000 0.072 0.000 1.046 181 D CB -0.021 40.813 40.800 0.056 0.000 1.095 181 D HN 0.499 nan 8.370 nan 0.000 0.555 182 E N -0.947 119.278 120.200 0.042 0.000 2.333 182 E HA -0.109 4.204 4.350 -0.063 0.000 0.198 182 E C 1.036 177.655 176.600 0.033 0.000 1.007 182 E CA 0.955 57.376 56.400 0.034 0.000 0.845 182 E CB -0.068 29.647 29.700 0.025 0.000 0.766 182 E HN 0.415 nan 8.360 nan 0.000 0.507 183 E N -0.716 119.502 120.200 0.031 0.000 2.472 183 E HA 0.129 4.441 4.350 -0.063 0.000 0.196 183 E C 1.133 177.756 176.600 0.038 0.000 1.033 183 E CA 0.578 56.992 56.400 0.023 0.000 0.886 183 E CB 0.821 30.524 29.700 0.005 0.000 0.944 183 E HN 0.306 nan 8.360 nan 0.000 0.492 184 G N 2.259 111.099 108.800 0.067 0.000 2.141 184 G HA2 -0.301 3.622 3.960 -0.063 0.000 0.242 184 G HA3 -0.301 3.622 3.960 -0.063 0.000 0.242 184 G C 0.206 175.191 174.900 0.141 0.000 0.982 184 G CA 0.082 45.253 45.100 0.119 0.000 0.662 184 G HN 0.193 nan 8.290 nan 0.000 0.527 185 R N -0.619 119.914 120.500 0.055 0.000 2.532 185 R HA 0.707 5.010 4.340 -0.063 0.000 0.272 185 R C -0.060 176.271 176.300 0.051 0.000 1.032 185 R CA -0.368 55.684 56.100 -0.080 0.000 1.089 185 R CB 0.717 30.948 30.300 -0.115 0.000 1.098 185 R HN 0.594 nan 8.270 nan 0.000 0.526 186 Y N -2.199 118.152 120.300 0.084 0.000 2.581 186 Y HA 0.474 4.985 4.550 -0.065 0.000 0.337 186 Y C -1.075 174.887 175.900 0.103 0.000 1.108 186 Y CA -1.246 56.922 58.100 0.112 0.000 1.033 186 Y CB 1.761 40.326 38.460 0.176 0.000 1.318 186 Y HN 0.538 nan 8.280 nan 0.000 0.459 187 E N 3.048 123.416 120.200 0.281 0.000 2.409 187 E HA 0.498 4.810 4.350 -0.063 0.000 0.259 187 E C -2.045 174.716 176.600 0.268 0.000 0.932 187 E CA -0.455 56.082 56.400 0.229 0.000 0.809 187 E CB 1.109 30.887 29.700 0.131 0.000 1.341 187 E HN 0.791 nan 8.360 nan 0.000 0.405 188 I N 3.420 124.202 120.570 0.353 0.000 2.362 188 I HA 0.225 4.358 4.170 -0.063 0.000 0.289 188 I C 0.263 176.521 176.117 0.235 0.000 0.994 188 I CA -0.703 60.773 61.300 0.294 0.000 1.158 188 I CB 1.949 40.158 38.000 0.349 0.000 1.315 188 I HN 0.372 nan 8.210 nan 0.000 0.451 189 T N 3.117 117.763 114.554 0.154 0.000 2.799 189 T HA 0.583 4.896 4.350 -0.063 0.000 0.286 189 T C -0.335 174.424 174.700 0.098 0.000 0.973 189 T CA -0.161 62.002 62.100 0.104 0.000 1.035 189 T CB 1.598 70.499 68.868 0.055 0.000 0.932 189 T HN 0.717 nan 8.240 nan 0.000 0.469 190 T N 2.932 117.538 114.554 0.086 0.000 2.591 190 T HA 0.653 4.965 4.350 -0.063 0.000 0.274 190 T C -0.641 174.095 174.700 0.061 0.000 0.945 190 T CA -0.723 61.443 62.100 0.109 0.000 1.087 190 T CB 0.744 69.737 68.868 0.208 0.000 1.416 190 T HN 0.881 nan 8.240 nan 0.000 0.514 191 I N 0.653 121.279 120.570 0.093 0.000 2.577 191 I HA 0.727 4.860 4.170 -0.063 0.000 0.305 191 I C -0.232 175.833 176.117 -0.086 0.000 0.986 191 I CA -1.037 60.276 61.300 0.021 0.000 1.189 191 I CB 1.456 39.487 38.000 0.052 0.000 1.355 191 I HN 0.461 nan 8.210 nan 0.000 0.476 192 Q N 5.858 125.568 119.800 -0.150 0.000 2.263 192 Q HA 0.345 4.648 4.340 -0.063 0.000 0.270 192 Q C -2.418 173.380 176.000 -0.337 0.000 1.104 192 Q CA -1.297 54.322 55.803 -0.307 0.000 0.909 192 Q CB 0.314 28.885 28.738 -0.278 0.000 1.214 192 Q HN 0.435 nan 8.270 nan 0.000 0.400 193 P HA 0.166 nan 4.420 nan 0.000 0.268 193 P C -1.440 175.714 177.300 -0.242 0.000 1.208 193 P CA 0.018 62.920 63.100 -0.330 0.000 0.777 193 P CB 0.939 32.432 31.700 -0.345 0.000 0.875 194 A N 3.376 126.152 122.820 -0.074 0.000 2.386 194 A HA 0.755 5.037 4.320 -0.063 0.000 0.308 194 A C -2.626 175.060 177.584 0.170 0.000 1.128 194 A CA -2.035 50.016 52.037 0.024 0.000 0.789 194 A CB 0.068 19.092 19.000 0.039 0.000 1.325 194 A HN 0.328 nan 8.150 nan 0.000 0.437 195 P HA 0.123 nan 4.420 nan 0.000 0.267 195 P C -1.331 176.310 177.300 0.569 0.000 1.201 195 P CA 0.689 64.069 63.100 0.466 0.000 0.775 195 P CB 0.078 32.071 31.700 0.488 0.000 0.854 196 Y N 1.709 122.278 120.300 0.447 0.000 2.328 196 Y HA 0.300 4.808 4.550 -0.070 0.000 0.333 196 Y C 0.027 175.898 175.900 -0.048 0.000 0.958 196 Y CA -0.761 57.475 58.100 0.227 0.000 1.167 196 Y CB 1.321 39.942 38.460 0.269 0.000 1.151 196 Y HN 0.272 nan 8.280 nan 0.000 0.470 197 Q N 7.633 126.718 119.800 -1.192 0.000 2.279 197 Q HA 0.395 4.697 4.340 -0.063 0.000 0.256 197 Q C -0.279 174.950 176.000 -1.284 0.000 0.937 197 Q CA -0.806 54.006 55.803 -1.651 0.000 0.933 197 Q CB 0.768 28.329 28.738 -1.962 0.000 1.189 197 Q HN 0.857 nan 8.270 nan 0.000 0.417 198 I N 1.537 121.636 120.570 -0.785 0.000 2.882 198 I HA 0.412 4.544 4.170 -0.063 0.000 0.286 198 I C -2.221 173.723 176.117 -0.287 0.000 1.139 198 I CA -2.357 58.728 61.300 -0.359 0.000 1.379 198 I CB 0.415 38.361 38.000 -0.089 0.000 1.410 198 I HN 0.476 nan 8.210 nan 0.000 0.594 199 P HA 0.024 nan 4.420 nan 0.000 0.263 199 P C 0.234 177.506 177.300 -0.046 0.000 1.195 199 P CA 0.206 63.276 63.100 -0.050 0.000 0.762 199 P CB 0.513 32.250 31.700 0.062 0.000 0.799 200 T N -2.105 112.408 114.554 -0.069 0.000 3.044 200 T HA 0.001 4.313 4.350 -0.063 0.000 0.260 200 T C 0.932 175.636 174.700 0.007 0.000 1.019 200 T CA -0.123 61.958 62.100 -0.032 0.000 0.921 200 T CB -0.301 68.523 68.868 -0.074 0.000 1.053 200 T HN 0.296 nan 8.240 nan 0.000 0.533 201 D N 1.578 121.983 120.400 0.008 0.000 2.378 201 D HA 0.163 4.765 4.640 -0.063 0.000 0.227 201 D C 0.985 177.300 176.300 0.024 0.000 1.012 201 D CA 0.142 54.153 54.000 0.019 0.000 0.905 201 D CB -0.271 40.542 40.800 0.021 0.000 0.895 201 D HN 0.563 nan 8.370 nan 0.000 0.532 202 G N 0.049 108.868 108.800 0.032 0.000 3.251 202 G HA2 0.422 4.345 3.960 -0.063 0.000 0.248 202 G HA3 0.422 4.345 3.960 -0.063 0.000 0.248 202 G C -2.133 172.802 174.900 0.057 0.000 1.320 202 G CA -1.065 44.045 45.100 0.017 0.000 0.982 202 G HN -0.207 nan 8.290 nan 0.000 0.575 203 P HA -0.001 nan 4.420 nan 0.000 0.220 203 P C 1.752 179.264 177.300 0.354 0.000 1.148 203 P CA 1.452 64.598 63.100 0.077 0.000 0.803 203 P CB 0.089 31.543 31.700 -0.409 0.000 0.782 204 T N -0.881 113.825 114.554 0.253 0.000 2.770 204 T HA -0.042 4.270 4.350 -0.063 0.000 0.263 204 T C 2.087 177.055 174.700 0.446 0.000 1.039 204 T CA 1.697 64.088 62.100 0.485 0.000 1.142 204 T CB -1.232 67.873 68.868 0.395 0.000 0.868 204 T HN 0.154 nan 8.240 nan 0.000 0.435 205 G N 0.846 109.796 108.800 0.250 0.000 2.440 205 G HA2 -0.294 3.628 3.960 -0.063 0.000 0.218 205 G HA3 -0.294 3.628 3.960 -0.063 0.000 0.218 205 G C 1.449 176.455 174.900 0.176 0.000 1.154 205 G CA 1.043 46.240 45.100 0.162 0.000 0.767 205 G HN 0.513 nan 8.290 nan 0.000 0.552 206 Q N -0.811 119.121 119.800 0.219 0.000 2.084 206 Q HA -0.121 4.181 4.340 -0.063 0.000 0.202 206 Q C 2.218 178.338 176.000 0.201 0.000 0.978 206 Q CA 1.245 57.165 55.803 0.194 0.000 0.844 206 Q CB -0.287 28.588 28.738 0.229 0.000 0.898 206 Q HN 0.464 nan 8.270 nan 0.000 0.426 207 F N 0.870 120.910 119.950 0.151 0.000 2.126 207 F HA -0.200 4.289 4.527 -0.064 0.000 0.299 207 F C 1.676 177.467 175.800 -0.016 0.000 1.096 207 F CA 1.419 59.412 58.000 -0.012 0.000 1.255 207 F CB -0.135 38.927 39.000 0.103 0.000 0.997 207 F HN 0.065 nan 8.300 nan 0.000 0.479 208 I N -0.022 120.558 120.570 0.016 0.000 2.193 208 I HA -0.214 3.918 4.170 -0.063 0.000 0.240 208 I C 2.405 178.444 176.117 -0.130 0.000 1.084 208 I CA 1.515 62.753 61.300 -0.104 0.000 1.365 208 I CB -0.589 37.464 38.000 0.088 0.000 1.064 208 I HN 0.096 nan 8.210 nan 0.000 0.410 209 E N 1.729 121.903 120.200 -0.044 0.000 2.070 209 E HA -0.260 4.052 4.350 -0.063 0.000 0.197 209 E C 2.058 178.609 176.600 -0.082 0.000 1.004 209 E CA 1.981 58.354 56.400 -0.045 0.000 0.805 209 E CB -0.247 29.454 29.700 0.001 0.000 0.744 209 E HN 0.426 nan 8.360 nan 0.000 0.451 210 A N 0.318 123.078 122.820 -0.101 0.000 2.070 210 A HA -0.193 4.090 4.320 -0.063 0.000 0.220 210 A C 1.853 179.335 177.584 -0.170 0.000 1.159 210 A CA 1.692 53.658 52.037 -0.119 0.000 0.656 210 A CB -0.550 18.380 19.000 -0.117 0.000 0.800 210 A HN 0.545 nan 8.150 nan 0.000 0.453 211 Q N -1.734 117.921 119.800 -0.241 0.000 2.172 211 Q HA 0.186 4.488 4.340 -0.063 0.000 0.217 211 Q C -0.395 175.486 176.000 -0.198 0.000 0.832 211 Q CA -0.155 55.500 55.803 -0.246 0.000 1.010 211 Q CB -0.018 28.500 28.738 -0.367 0.000 1.133 211 Q HN 0.334 nan 8.270 nan 0.000 0.489 212 N N 0.545 119.146 118.700 -0.165 0.000 2.735 212 N HA -0.149 4.553 4.740 -0.063 0.000 0.248 212 N C 0.048 175.401 175.510 -0.262 0.000 1.083 212 N CA 1.245 54.198 53.050 -0.161 0.000 0.703 212 N CB -1.461 36.955 38.487 -0.118 0.000 1.005 212 N HN 0.655 nan 8.380 nan 0.000 0.550 213 G N -1.121 107.523 108.800 -0.259 0.000 2.563 213 G HA2 0.428 4.350 3.960 -0.063 0.000 0.283 213 G HA3 0.428 4.350 3.960 -0.063 0.000 0.283 213 G C -0.409 174.286 174.900 -0.341 0.000 1.309 213 G CA -0.330 44.589 45.100 -0.302 0.000 1.022 213 G HN 0.398 nan 8.290 nan 0.000 0.501 214 H N 0.216 119.317 119.070 0.052 0.000 2.646 214 H HA 0.280 4.801 4.556 -0.059 0.000 0.328 214 H C -1.981 173.308 175.328 -0.064 0.000 0.998 214 H CA -1.595 54.480 56.048 0.045 0.000 1.225 214 H CB 2.397 32.216 29.762 0.096 0.000 1.457 214 H HN 0.272 nan 8.280 nan 0.000 0.505 215 P HA 0.088 nan 4.420 nan 0.000 0.220 215 P C -0.798 176.150 177.300 -0.586 0.000 1.793 215 P CA -0.130 62.817 63.100 -0.254 0.000 0.917 215 P CB -0.468 31.057 31.700 -0.292 0.000 1.755 216 W N 0.687 121.679 121.300 -0.513 0.000 2.736 216 W HA 0.452 5.082 4.660 -0.051 0.000 0.335 216 W C 0.496 176.738 176.519 -0.462 0.000 1.059 216 W CA -0.647 56.240 57.345 -0.762 0.000 1.226 216 W CB 1.930 30.224 29.460 -1.943 0.000 1.416 216 W HN -0.227 nan 8.180 nan 0.000 0.505 217 R N 3.086 123.626 120.500 0.066 0.000 2.604 217 R HA 0.469 4.771 4.340 -0.063 0.000 0.287 217 R C -2.246 174.289 176.300 0.392 0.000 0.970 217 R CA -1.788 54.434 56.100 0.203 0.000 0.946 217 R CB 1.264 31.735 30.300 0.285 0.000 1.127 217 R HN 0.108 nan 8.270 nan 0.000 0.473 218 P HA -0.008 nan 4.420 nan 0.000 0.271 218 P C -0.615 177.050 177.300 0.608 0.000 1.233 218 P CA -0.191 63.207 63.100 0.498 0.000 0.789 218 P CB 0.431 32.330 31.700 0.331 0.000 0.951 219 A N 2.287 125.409 122.820 0.504 0.000 2.540 219 A HA 0.247 4.529 4.320 -0.063 0.000 0.239 219 A C 0.583 178.483 177.584 0.527 0.000 1.061 219 A CA 0.478 52.756 52.037 0.401 0.000 0.758 219 A CB -0.748 18.390 19.000 0.230 0.000 0.991 219 A HN 0.859 nan 8.150 nan 0.000 0.502 220 H N 0.461 119.633 119.070 0.170 0.000 3.085 220 H HA 0.498 5.016 4.556 -0.064 0.000 0.356 220 H C -1.942 173.231 175.328 -0.258 0.000 1.178 220 H CA -1.079 54.893 56.048 -0.126 0.000 1.214 220 H CB 0.239 29.809 29.762 -0.320 0.000 1.881 220 H HN 0.482 nan 8.280 nan 0.000 0.538 221 L N 2.834 123.839 121.223 -0.364 0.000 2.334 221 L HA 0.328 4.630 4.340 -0.063 0.000 0.277 221 L C 0.292 176.825 176.870 -0.562 0.000 1.075 221 L CA -0.755 53.826 54.840 -0.431 0.000 0.804 221 L CB 0.938 42.728 42.059 -0.447 0.000 1.174 221 L HN 0.520 nan 8.230 nan 0.000 0.438 222 H N 3.976 122.701 119.070 -0.575 0.000 2.467 222 H HA 0.599 5.119 4.556 -0.061 0.000 0.326 222 H C -0.870 173.945 175.328 -0.854 0.000 1.094 222 H CA -0.445 55.003 56.048 -1.000 0.000 1.253 222 H CB 1.892 30.274 29.762 -2.299 0.000 1.439 222 H HN 0.278 nan 8.280 nan 0.000 0.479 223 L N 4.051 125.020 121.223 -0.424 0.000 2.422 223 L HA 0.441 4.743 4.340 -0.063 0.000 0.264 223 L C -0.330 176.523 176.870 -0.029 0.000 0.984 223 L CA -0.293 54.448 54.840 -0.165 0.000 0.819 223 L CB 2.386 44.314 42.059 -0.218 0.000 1.330 223 L HN 0.465 nan 8.230 nan 0.000 0.410 224 I N 2.766 123.387 120.570 0.084 0.000 2.410 224 I HA 0.516 4.648 4.170 -0.063 0.000 0.286 224 I C -0.932 175.108 176.117 -0.128 0.000 1.009 224 I CA -0.804 60.484 61.300 -0.019 0.000 1.111 224 I CB 1.939 39.926 38.000 -0.023 0.000 1.262 224 I HN 0.207 nan 8.210 nan 0.000 0.443 225 V N 5.459 125.241 119.914 -0.221 0.000 2.417 225 V HA 0.580 4.662 4.120 -0.063 0.000 0.291 225 V C 0.010 176.032 176.094 -0.119 0.000 1.024 225 V CA -0.335 61.800 62.300 -0.276 0.000 0.861 225 V CB 1.682 33.148 31.823 -0.595 0.000 0.985 225 V HN 0.881 nan 8.190 nan 0.000 0.436 226 S N 3.100 118.758 115.700 -0.069 0.000 2.661 226 S HA 1.019 5.452 4.470 -0.063 0.000 0.285 226 S C -0.652 173.950 174.600 0.004 0.000 1.138 226 S CA -0.340 57.847 58.200 -0.021 0.000 0.855 226 S CB 2.541 65.733 63.200 -0.014 0.000 1.136 226 S HN 1.837 nan 8.310 nan 0.000 0.484 227 A N 0.511 123.340 122.820 0.015 0.000 2.590 227 A HA 0.721 5.004 4.320 -0.063 0.000 0.296 227 A C -3.438 174.160 177.584 0.023 0.000 1.050 227 A CA -1.182 50.871 52.037 0.027 0.000 0.697 227 A CB 0.152 19.177 19.000 0.041 0.000 1.277 227 A HN 0.586 nan 8.150 nan 0.000 0.411 228 P HA 0.314 nan 4.420 nan 0.000 0.260 228 P C 1.105 178.418 177.300 0.021 0.000 1.185 228 P CA 2.372 65.484 63.100 0.020 0.000 0.763 228 P CB 0.451 32.163 31.700 0.020 0.000 0.776 229 G N 1.543 110.353 108.800 0.018 0.000 2.148 229 G HA2 -0.214 3.708 3.960 -0.063 0.000 0.254 229 G HA3 -0.214 3.708 3.960 -0.063 0.000 0.254 229 G C 0.086 174.999 174.900 0.020 0.000 0.981 229 G CA -0.079 45.031 45.100 0.018 0.000 0.670 229 G HN 0.481 nan 8.290 nan 0.000 0.528 230 K N 0.402 120.815 120.400 0.022 0.000 2.208 230 K HA 0.474 4.756 4.320 -0.063 0.000 0.247 230 K C 0.036 176.649 176.600 0.021 0.000 0.953 230 K CA -0.924 55.379 56.287 0.025 0.000 0.837 230 K CB 1.633 34.153 32.500 0.033 0.000 1.131 230 K HN 0.370 nan 8.250 nan 0.000 0.431 231 E N 1.428 121.642 120.200 0.023 0.000 2.299 231 E HA 0.082 4.395 4.350 -0.063 0.000 0.272 231 E C -0.646 175.965 176.600 0.018 0.000 1.043 231 E CA -0.006 56.406 56.400 0.020 0.000 0.895 231 E CB 0.606 30.319 29.700 0.023 0.000 1.011 231 E HN 0.384 nan 8.360 nan 0.000 0.432 232 S N 2.291 117.995 115.700 0.007 0.000 2.569 232 S HA 0.060 4.492 4.470 -0.063 0.000 0.274 232 S C -0.282 174.317 174.600 -0.002 0.000 1.353 232 S CA -0.581 57.615 58.200 -0.006 0.000 1.023 232 S CB 1.408 64.596 63.200 -0.020 0.000 0.876 232 S HN 0.454 nan 8.310 nan 0.000 0.540 233 V N 2.578 122.483 119.914 -0.015 0.000 2.487 233 V HA 0.476 4.558 4.120 -0.063 0.000 0.298 233 V C -0.383 175.695 176.094 -0.026 0.000 1.028 233 V CA -0.357 61.944 62.300 0.003 0.000 0.860 233 V CB 1.972 33.829 31.823 0.055 0.000 0.991 233 V HN 0.926 nan 8.190 nan 0.000 0.427 234 T N 5.395 119.946 114.554 -0.005 0.000 2.767 234 T HA 0.596 4.908 4.350 -0.063 0.000 0.288 234 T C -0.211 174.500 174.700 0.019 0.000 0.963 234 T CA 0.046 62.147 62.100 0.001 0.000 1.019 234 T CB 1.212 70.084 68.868 0.007 0.000 0.923 234 T HN 0.910 nan 8.240 nan 0.000 0.468 235 T N 2.678 117.228 114.554 -0.008 0.000 2.681 235 T HA 0.567 4.879 4.350 -0.063 0.000 0.296 235 T C -1.754 172.869 174.700 -0.128 0.000 1.157 235 T CA -0.635 61.457 62.100 -0.014 0.000 1.025 235 T CB 1.725 70.636 68.868 0.072 0.000 1.441 235 T HN 0.576 nan 8.240 nan 0.000 0.504 236 Q N 0.468 120.145 119.800 -0.205 0.000 2.456 236 Q HA 0.710 5.012 4.340 -0.063 0.000 0.283 236 Q C -1.508 174.121 176.000 -0.619 0.000 1.084 236 Q CA -0.908 54.608 55.803 -0.478 0.000 0.801 236 Q CB 2.824 31.207 28.738 -0.591 0.000 1.434 236 Q HN 0.496 nan 8.270 nan 0.000 0.419 237 L N 1.407 122.122 121.223 -0.846 0.000 2.431 237 L HA 0.603 4.905 4.340 -0.063 0.000 0.266 237 L C -1.416 174.814 176.870 -1.067 0.000 0.978 237 L CA -0.733 53.605 54.840 -0.838 0.000 0.822 237 L CB 1.299 42.964 42.059 -0.657 0.000 1.310 237 L HN 0.627 nan 8.230 nan 0.000 0.409 238 Y N 0.957 120.942 120.300 -0.526 0.000 2.753 238 Y HA 0.649 5.156 4.550 -0.072 0.000 0.324 238 Y C -0.767 174.676 175.900 -0.761 0.000 1.147 238 Y CA -0.902 56.938 58.100 -0.433 0.000 1.173 238 Y CB 1.485 39.867 38.460 -0.130 0.000 1.361 238 Y HN 0.178 nan 8.280 nan 0.000 0.545 239 F N 0.329 120.381 119.950 0.171 0.000 2.539 239 F HA 0.375 4.897 4.527 -0.009 0.000 0.318 239 F C -0.103 175.736 175.800 0.065 0.000 1.135 239 F CA -1.302 56.746 58.000 0.080 0.000 0.915 239 F CB 1.761 40.788 39.000 0.045 0.000 1.176 239 F HN 0.161 nan 8.300 nan 0.000 0.440 240 K N 1.698 122.204 120.400 0.177 0.000 2.484 240 K HA 0.294 4.576 4.320 -0.063 0.000 0.280 240 K C 1.135 177.789 176.600 0.090 0.000 1.013 240 K CA 1.292 57.639 56.287 0.101 0.000 1.029 240 K CB 0.197 32.743 32.500 0.076 0.000 0.902 240 K HN 0.995 nan 8.250 nan 0.000 0.481 241 G N 2.590 111.418 108.800 0.046 0.000 2.162 241 G HA2 -0.256 3.667 3.960 -0.063 0.000 0.260 241 G HA3 -0.256 3.667 3.960 -0.063 0.000 0.260 241 G C 0.406 175.308 174.900 0.004 0.000 0.976 241 G CA 0.074 45.181 45.100 0.011 0.000 0.655 241 G HN 0.952 nan 8.290 nan 0.000 0.533 242 G N -0.148 108.686 108.800 0.057 0.000 2.544 242 G HA2 0.489 4.412 3.960 -0.063 0.000 0.242 242 G HA3 0.489 4.412 3.960 -0.063 0.000 0.242 242 G C 0.203 175.085 174.900 -0.030 0.000 1.247 242 G CA 0.049 45.185 45.100 0.059 0.000 0.840 242 G HN 0.604 nan 8.290 nan 0.000 0.578 243 E N 0.065 120.197 120.200 -0.113 0.000 2.442 243 E HA 0.072 4.385 4.350 -0.063 0.000 0.262 243 E C -0.366 176.123 176.600 -0.184 0.000 1.004 243 E CA 0.408 56.579 56.400 -0.381 0.000 0.928 243 E CB 0.311 29.664 29.700 -0.577 0.000 0.937 243 E HN 0.676 nan 8.360 nan 0.000 0.446 244 W N 0.092 121.349 121.300 -0.072 0.000 2.062 244 W HA -0.318 4.300 4.660 -0.069 0.000 0.257 244 W C 0.922 177.411 176.519 -0.050 0.000 1.024 244 W CA -0.113 57.206 57.345 -0.043 0.000 0.471 244 W CB -1.987 27.496 29.460 0.040 0.000 2.039 244 W HN 0.565 nan 8.180 nan 0.000 1.321 245 I N 1.358 121.975 120.570 0.078 0.000 2.361 245 I HA -0.277 3.855 4.170 -0.063 0.000 0.251 245 I C 2.294 178.371 176.117 -0.066 0.000 1.133 245 I CA 2.277 63.555 61.300 -0.036 0.000 1.413 245 I CB -0.239 37.731 38.000 -0.051 0.000 1.073 245 I HN 0.095 nan 8.210 nan 0.000 0.424 246 D N -1.161 119.224 120.400 -0.025 0.000 2.360 246 D HA -0.040 4.563 4.640 -0.063 0.000 0.210 246 D C 1.001 177.311 176.300 0.016 0.000 1.047 246 D CA 0.599 54.583 54.000 -0.025 0.000 0.854 246 D CB -0.060 40.720 40.800 -0.034 0.000 0.936 246 D HN 0.307 nan 8.370 nan 0.000 0.514 247 S N -0.384 115.365 115.700 0.082 0.000 2.794 247 S HA 0.120 4.553 4.470 -0.063 0.000 0.244 247 S C -0.429 174.276 174.600 0.175 0.000 1.045 247 S CA -0.888 57.399 58.200 0.145 0.000 1.114 247 S CB -0.002 63.326 63.200 0.213 0.000 1.085 247 S HN -0.040 nan 8.310 nan 0.000 0.488 248 D N 1.559 122.005 120.400 0.076 0.000 2.434 248 D HA 0.031 4.633 4.640 -0.063 0.000 0.252 248 D C 1.243 177.533 176.300 -0.017 0.000 1.185 248 D CA 0.129 54.145 54.000 0.027 0.000 0.886 248 D CB 1.438 42.189 40.800 -0.081 0.000 1.148 248 D HN 0.084 nan 8.370 nan 0.000 0.483 249 V N 4.188 124.084 119.914 -0.030 0.000 2.568 249 V HA -0.207 3.876 4.120 -0.063 0.000 0.253 249 V C 1.819 177.779 176.094 -0.223 0.000 1.072 249 V CA 2.483 64.735 62.300 -0.080 0.000 1.084 249 V CB -0.424 31.340 31.823 -0.100 0.000 0.676 249 V HN 0.715 nan 8.190 nan 0.000 0.469 250 A N -1.620 121.072 122.820 -0.213 0.000 2.275 250 A HA 0.247 4.530 4.320 -0.063 0.000 0.212 250 A C 1.313 178.753 177.584 -0.240 0.000 1.201 250 A CA 0.828 52.714 52.037 -0.251 0.000 0.843 250 A CB -0.123 18.775 19.000 -0.170 0.000 0.873 250 A HN 0.865 nan 8.150 nan 0.000 0.492 251 S N -2.203 113.348 115.700 -0.247 0.000 3.587 251 S HA -0.226 4.206 4.470 -0.063 0.000 0.337 251 S C 0.865 175.316 174.600 -0.248 0.000 1.119 251 S CA 0.783 58.779 58.200 -0.341 0.000 0.976 251 S CB -1.749 61.008 63.200 -0.739 0.000 0.922 251 S HN 1.553 nan 8.310 nan 0.000 0.503 252 A N -0.487 122.247 122.820 -0.143 0.000 2.431 252 A HA 0.458 4.740 4.320 -0.063 0.000 0.239 252 A C 0.701 178.259 177.584 -0.043 0.000 1.230 252 A CA 0.195 52.209 52.037 -0.039 0.000 0.928 252 A CB 0.393 19.400 19.000 0.012 0.000 1.006 252 A HN 0.450 nan 8.150 nan 0.000 0.520 253 T N 1.317 115.733 114.554 -0.231 0.000 2.889 253 T HA 0.461 4.773 4.350 -0.063 0.000 0.291 253 T C -0.293 174.297 174.700 -0.184 0.000 0.995 253 T CA 0.085 61.897 62.100 -0.480 0.000 1.092 253 T CB 1.058 69.474 68.868 -0.752 0.000 0.954 253 T HN 0.310 nan 8.240 nan 0.000 0.506 254 K N 2.823 123.175 120.400 -0.079 0.000 2.422 254 K HA 0.340 4.622 4.320 -0.063 0.000 0.251 254 K C -2.091 174.513 176.600 0.006 0.000 0.933 254 K CA -2.257 54.027 56.287 -0.004 0.000 0.798 254 K CB 2.119 34.654 32.500 0.059 0.000 1.238 254 K HN 0.144 nan 8.250 nan 0.000 0.428 255 P HA -0.160 nan 4.420 nan 0.000 0.218 255 P C 0.146 177.473 177.300 0.045 0.000 1.148 255 P CA 1.220 64.327 63.100 0.012 0.000 0.822 255 P CB 0.326 32.031 31.700 0.009 0.000 0.784 256 E N -0.908 119.330 120.200 0.064 0.000 2.409 256 E HA -0.050 4.263 4.350 -0.063 0.000 0.198 256 E C 1.287 177.964 176.600 0.128 0.000 1.024 256 E CA 0.693 57.150 56.400 0.095 0.000 0.861 256 E CB -0.665 29.094 29.700 0.098 0.000 0.788 256 E HN 0.298 nan 8.360 nan 0.000 0.521 257 L N 0.464 121.747 121.223 0.100 0.000 2.769 257 L HA 0.302 4.605 4.340 -0.063 0.000 0.240 257 L C -0.013 176.862 176.870 0.009 0.000 1.163 257 L CA -0.272 54.588 54.840 0.035 0.000 0.962 257 L CB 0.335 42.452 42.059 0.098 0.000 1.258 257 L HN 0.029 nan 8.230 nan 0.000 0.513 258 I N 1.341 121.937 120.570 0.043 0.000 2.312 258 I HA 0.185 4.318 4.170 -0.063 0.000 0.291 258 I C -0.089 176.000 176.117 -0.045 0.000 1.031 258 I CA -0.282 61.023 61.300 0.008 0.000 1.293 258 I CB 1.079 39.100 38.000 0.036 0.000 1.403 258 I HN 0.017 nan 8.210 nan 0.000 0.484 259 L N 5.733 126.855 121.223 -0.168 0.000 2.399 259 L HA 0.325 4.628 4.340 -0.063 0.000 0.266 259 L C -0.041 176.841 176.870 0.019 0.000 1.114 259 L CA -0.183 54.596 54.840 -0.101 0.000 0.804 259 L CB 0.792 42.704 42.059 -0.245 0.000 1.146 259 L HN 0.534 nan 8.230 nan 0.000 0.451 260 D N 2.144 122.590 120.400 0.076 0.000 2.502 260 D HA 0.326 4.928 4.640 -0.063 0.000 0.301 260 D C -2.475 173.899 176.300 0.123 0.000 1.202 260 D CA -1.612 52.448 54.000 0.100 0.000 0.878 260 D CB 0.775 41.615 40.800 0.068 0.000 1.062 260 D HN 0.087 nan 8.370 nan 0.000 0.499 261 P HA 0.213 nan 4.420 nan 0.000 0.271 261 P C -0.548 176.836 177.300 0.139 0.000 1.218 261 P CA -0.363 62.843 63.100 0.177 0.000 0.780 261 P CB 0.684 32.517 31.700 0.222 0.000 0.901 262 K N 1.095 121.586 120.400 0.151 0.000 2.182 262 K HA 0.372 4.655 4.320 -0.063 0.000 0.262 262 K C 0.006 176.714 176.600 0.180 0.000 0.957 262 K CA -0.423 55.944 56.287 0.133 0.000 0.842 262 K CB 1.070 33.634 32.500 0.106 0.000 1.099 262 K HN 0.474 nan 8.250 nan 0.000 0.438 263 T N -0.887 113.746 114.554 0.131 0.000 2.780 263 T HA 0.489 4.802 4.350 -0.063 0.000 0.294 263 T C 0.664 175.457 174.700 0.155 0.000 0.949 263 T CA -0.770 61.415 62.100 0.142 0.000 1.074 263 T CB 1.244 70.159 68.868 0.079 0.000 0.910 263 T HN 0.512 nan 8.240 nan 0.000 0.501 264 G N 1.573 110.517 108.800 0.240 0.000 2.535 264 G HA2 0.354 4.277 3.960 -0.063 0.000 0.303 264 G HA3 0.354 4.277 3.960 -0.063 0.000 0.303 264 G C 0.315 175.280 174.900 0.107 0.000 1.237 264 G CA -0.754 44.437 45.100 0.153 0.000 0.986 264 G HN 0.681 nan 8.290 nan 0.000 0.494 265 D N -0.348 120.090 120.400 0.062 0.000 2.348 265 D HA -0.060 4.542 4.640 -0.063 0.000 0.216 265 D C 1.591 177.926 176.300 0.058 0.000 0.970 265 D CA 0.829 54.857 54.000 0.046 0.000 0.889 265 D CB 0.207 41.021 40.800 0.024 0.000 0.912 265 D HN 0.510 nan 8.370 nan 0.000 0.524 266 D N -0.832 119.623 120.400 0.091 0.000 2.340 266 D HA 0.060 4.662 4.640 -0.063 0.000 0.220 266 D C 1.552 177.900 176.300 0.080 0.000 1.039 266 D CA 0.659 54.713 54.000 0.090 0.000 0.866 266 D CB -0.278 40.597 40.800 0.125 0.000 0.913 266 D HN 0.129 nan 8.370 nan 0.000 0.523 267 G N 0.209 109.060 108.800 0.085 0.000 2.148 267 G HA2 -0.315 3.608 3.960 -0.063 0.000 0.254 267 G HA3 -0.315 3.608 3.960 -0.063 0.000 0.254 267 G C 0.052 174.978 174.900 0.045 0.000 0.981 267 G CA 0.215 45.349 45.100 0.057 0.000 0.670 267 G HN 0.468 nan 8.290 nan 0.000 0.528 268 K N 0.272 120.715 120.400 0.072 0.000 2.118 268 K HA 0.378 4.661 4.320 -0.063 0.000 0.267 268 K C 0.180 176.731 176.600 -0.081 0.000 0.991 268 K CA -0.586 55.668 56.287 -0.055 0.000 0.916 268 K CB 0.861 33.258 32.500 -0.172 0.000 1.041 268 K HN 0.328 nan 8.250 nan 0.000 0.455 269 N N 1.501 120.105 118.700 -0.161 0.000 2.499 269 N HA 0.189 4.891 4.740 -0.063 0.000 0.281 269 N C -1.335 174.048 175.510 -0.211 0.000 1.098 269 N CA -0.346 52.665 53.050 -0.065 0.000 0.979 269 N CB 0.586 39.057 38.487 -0.025 0.000 1.121 269 N HN 0.328 nan 8.380 nan 0.000 0.466 270 Y N 0.806 121.152 120.300 0.076 0.000 2.409 270 Y HA 0.610 5.125 4.550 -0.059 0.000 0.343 270 Y C -0.190 175.761 175.900 0.084 0.000 0.973 270 Y CA -0.778 57.369 58.100 0.077 0.000 1.064 270 Y CB 1.732 40.219 38.460 0.044 0.000 1.207 270 Y HN 0.131 nan 8.280 nan 0.000 0.452 271 V N 2.418 122.460 119.914 0.213 0.000 2.932 271 V HA 0.625 4.707 4.120 -0.063 0.000 0.307 271 V C -0.981 175.118 176.094 0.008 0.000 1.147 271 V CA -0.467 61.916 62.300 0.139 0.000 0.951 271 V CB 2.528 34.463 31.823 0.187 0.000 1.031 271 V HN 0.843 nan 8.190 nan 0.000 0.426 272 T N 3.791 118.318 114.554 -0.046 0.000 2.823 272 T HA 0.734 5.046 4.350 -0.063 0.000 0.279 272 T C -1.403 173.207 174.700 -0.150 0.000 0.998 272 T CA -0.365 61.629 62.100 -0.178 0.000 0.994 272 T CB 1.353 70.122 68.868 -0.166 0.000 0.960 272 T HN 0.866 nan 8.240 nan 0.000 0.448 273 Y N 2.777 122.801 120.300 -0.459 0.000 2.401 273 Y HA 0.447 4.961 4.550 -0.060 0.000 0.330 273 Y C -0.681 174.949 175.900 -0.450 0.000 1.071 273 Y CA -0.795 57.062 58.100 -0.405 0.000 1.049 273 Y CB 1.684 39.934 38.460 -0.350 0.000 1.239 273 Y HN 0.871 nan 8.280 nan 0.000 0.437 274 N N 4.983 123.254 118.700 -0.716 0.000 2.473 274 N HA 0.432 5.134 4.740 -0.063 0.000 0.291 274 N C -1.618 173.564 175.510 -0.547 0.000 1.083 274 N CA -0.554 52.234 53.050 -0.438 0.000 0.951 274 N CB 1.218 39.516 38.487 -0.315 0.000 1.164 274 N HN 0.313 nan 8.380 nan 0.000 0.480 275 F N 0.933 120.960 119.950 0.129 0.000 2.421 275 F HA 0.393 4.881 4.527 -0.065 0.000 0.337 275 F C 0.181 176.026 175.800 0.075 0.000 1.105 275 F CA -0.874 57.215 58.000 0.148 0.000 1.049 275 F CB 1.324 40.455 39.000 0.219 0.000 1.139 275 F HN 0.016 nan 8.300 nan 0.000 0.479 276 V N 5.026 125.080 119.914 0.234 0.000 2.409 276 V HA 0.387 4.469 4.120 -0.063 0.000 0.291 276 V C -0.175 176.006 176.094 0.144 0.000 1.020 276 V CA -0.757 61.623 62.300 0.135 0.000 0.848 276 V CB 1.462 33.323 31.823 0.063 0.000 0.990 276 V HN 0.559 nan 8.190 nan 0.000 0.430 277 L N 3.557 124.849 121.223 0.115 0.000 2.322 277 L HA 0.571 4.873 4.340 -0.063 0.000 0.279 277 L C -0.253 176.656 176.870 0.064 0.000 1.036 277 L CA -0.668 54.226 54.840 0.090 0.000 0.807 277 L CB 1.745 43.851 42.059 0.079 0.000 1.226 277 L HN 0.575 nan 8.230 nan 0.000 0.433 278 D N 2.885 123.317 120.400 0.055 0.000 2.313 278 D HA 0.258 4.860 4.640 -0.063 0.000 0.247 278 D C -2.302 174.019 176.300 0.035 0.000 1.094 278 D CA -0.832 53.193 54.000 0.042 0.000 0.925 278 D CB 0.566 41.389 40.800 0.039 0.000 1.188 278 D HN 0.265 nan 8.370 nan 0.000 0.430 279 P HA 0.135 nan 4.420 nan 0.000 0.271 279 P C -0.893 176.420 177.300 0.022 0.000 1.218 279 P CA -0.388 62.727 63.100 0.025 0.000 0.780 279 P CB 0.677 32.390 31.700 0.021 0.000 0.901 280 A N 0.000 122.832 122.820 0.020 0.000 2.254 280 A HA 0.000 4.282 4.320 -0.063 0.000 0.244 280 A CA 0.000 52.047 52.037 0.017 0.000 0.836 280 A CB 0.000 19.009 19.000 0.015 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486