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 2iwv_1_B DATA FIRST_RESID 4 DATA SEQUENCE NDWHFNIGAM YEIENVEGYG EDMDGLAEPS VYFNAANGPW RIALAYYQEG DATA SEQUENCE PVDYSAGKRG TWFDRPELEV HYQFLENDDF SFGLTGGFRN YGYHYVDEPG DATA SEQUENCE KDTANMQRWK IAPDWDVKLT DDLRFNGWLS MYKFANDLNT TGYADTRVET DATA SEQUENCE ETGLQYTFNE TVALRVNYYL ERGFNMDDSR NNGEFSTQEI RAYLPLTLGN DATA SEQUENCE HSVTPYTRIG LDRWSNWDWQ DDIEREGHDF NRVGLFYGYD FQNGLSVSLE DATA SEQUENCE YAFEWQDHDE GDSDKFHYAG VGVNYSF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.454 175.510 -0.093 0.000 1.280 4 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 4 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 5 D N -0.135 120.196 120.400 -0.116 0.000 2.609 5 D HA 0.219 4.860 4.640 0.002 0.000 0.239 5 D C -1.034 175.191 176.300 -0.126 0.000 1.229 5 D CA -0.338 53.623 54.000 -0.066 0.000 0.808 5 D CB 0.951 41.769 40.800 0.029 0.000 1.448 5 D HN 0.293 nan 8.370 nan 0.000 0.433 6 W N 1.540 122.805 121.300 -0.058 0.000 2.261 6 W HA 0.237 4.898 4.660 0.002 0.000 0.323 6 W C 0.781 177.087 176.519 -0.354 0.000 1.243 6 W CA 0.108 57.276 57.345 -0.294 0.000 1.210 6 W CB 0.749 30.031 29.460 -0.296 0.000 1.149 6 W HN 0.257 nan 8.180 nan 0.000 0.562 7 H N 0.814 119.621 119.070 -0.439 0.000 2.894 7 H HA 0.559 5.116 4.556 0.002 0.000 0.367 7 H C -1.750 173.107 175.328 -0.784 0.000 1.144 7 H CA -1.417 54.322 56.048 -0.515 0.000 1.180 7 H CB 1.022 30.638 29.762 -0.244 0.000 1.758 7 H HN 0.334 nan 8.280 nan 0.000 0.541 8 F N 0.915 120.640 119.950 -0.375 0.000 2.563 8 F HA 0.433 4.961 4.527 0.002 0.000 0.316 8 F C 0.041 175.457 175.800 -0.640 0.000 1.076 8 F CA -0.793 56.754 58.000 -0.754 0.000 0.921 8 F CB 2.252 40.383 39.000 -1.449 0.000 1.209 8 F HN 0.458 nan 8.300 nan 0.000 0.462 9 N N 2.485 121.026 118.700 -0.266 0.000 2.229 9 N HA 0.707 5.448 4.740 0.002 0.000 0.298 9 N C -1.549 174.074 175.510 0.189 0.000 1.114 9 N CA -0.541 52.528 53.050 0.032 0.000 0.776 9 N CB 3.137 41.697 38.487 0.121 0.000 1.501 9 N HN 0.545 nan 8.380 nan 0.000 0.474 10 I N -2.027 118.766 120.570 0.371 0.000 2.647 10 I HA 0.913 5.084 4.170 0.002 0.000 0.295 10 I C 0.341 176.419 176.117 -0.064 0.000 1.078 10 I CA -0.769 60.680 61.300 0.249 0.000 1.048 10 I CB 2.317 40.564 38.000 0.412 0.000 1.239 10 I HN 0.525 nan 8.210 nan 0.000 0.421 11 G N 2.492 110.875 108.800 -0.694 0.000 2.606 11 G HA2 0.861 4.822 3.960 0.002 0.000 0.300 11 G HA3 0.861 4.822 3.960 0.002 0.000 0.300 11 G C -2.182 172.340 174.900 -0.631 0.000 1.360 11 G CA -0.398 44.334 45.100 -0.612 0.000 0.783 11 G HN 1.050 nan 8.290 nan 0.000 0.484 12 A N -0.373 122.343 122.820 -0.172 0.000 2.539 12 A HA 0.884 5.205 4.320 0.002 0.000 0.296 12 A C -0.854 176.840 177.584 0.184 0.000 1.073 12 A CA -0.531 51.519 52.037 0.022 0.000 0.700 12 A CB 1.852 20.869 19.000 0.028 0.000 1.296 12 A HN 0.700 nan 8.150 nan 0.000 0.405 13 M N 1.165 120.905 119.600 0.234 0.000 2.446 13 M HA 0.375 4.856 4.480 0.002 0.000 0.294 13 M C -2.045 174.395 176.300 0.233 0.000 1.158 13 M CA -0.319 55.132 55.300 0.251 0.000 0.899 13 M CB 2.512 35.284 32.600 0.286 0.000 1.687 13 M HN 0.841 nan 8.290 nan 0.000 0.455 14 Y N 1.787 122.133 120.300 0.076 0.000 2.361 14 Y HA 0.485 5.036 4.550 0.002 0.000 0.337 14 Y C -1.034 174.877 175.900 0.018 0.000 0.965 14 Y CA -0.245 57.868 58.100 0.021 0.000 1.091 14 Y CB 1.370 39.828 38.460 -0.003 0.000 1.182 14 Y HN 0.645 nan 8.280 nan 0.000 0.450 15 E N 4.861 124.828 120.200 -0.389 0.000 2.359 15 E HA 0.575 4.926 4.350 0.002 0.000 0.266 15 E C -1.724 174.623 176.600 -0.423 0.000 0.920 15 E CA -1.150 55.083 56.400 -0.279 0.000 0.788 15 E CB 3.002 32.691 29.700 -0.017 0.000 1.279 15 E HN 0.489 nan 8.360 nan 0.000 0.438 16 I N 1.248 121.632 120.570 -0.310 0.000 2.582 16 I HA 0.229 4.400 4.170 0.002 0.000 0.292 16 I C -1.193 174.844 176.117 -0.134 0.000 1.066 16 I CA -0.183 60.994 61.300 -0.206 0.000 1.053 16 I CB 2.027 39.953 38.000 -0.123 0.000 1.241 16 I HN 0.440 nan 8.210 nan 0.000 0.421 17 E N 4.191 124.364 120.200 -0.045 0.000 2.256 17 E HA 0.543 4.894 4.350 0.002 0.000 0.268 17 E C -1.349 175.201 176.600 -0.084 0.000 0.877 17 E CA -0.905 55.470 56.400 -0.041 0.000 0.757 17 E CB 2.286 32.145 29.700 0.264 0.000 1.183 17 E HN 0.432 nan 8.360 nan 0.000 0.418 18 N N 1.485 120.022 118.700 -0.271 0.000 2.537 18 N HA 0.171 4.912 4.740 0.002 0.000 0.281 18 N C -1.886 173.569 175.510 -0.093 0.000 1.097 18 N CA -0.436 52.556 53.050 -0.096 0.000 0.964 18 N CB 1.589 40.057 38.487 -0.031 0.000 1.588 18 N HN 0.160 nan 8.380 nan 0.000 0.511 19 V N 3.268 123.218 119.914 0.060 0.000 2.455 19 V HA 0.214 4.335 4.120 0.002 0.000 0.273 19 V C 0.476 176.613 176.094 0.071 0.000 1.045 19 V CA -0.487 61.863 62.300 0.082 0.000 0.976 19 V CB 0.339 32.223 31.823 0.101 0.000 0.993 19 V HN 0.717 nan 8.190 nan 0.000 0.475 20 E N 4.169 124.422 120.200 0.088 0.000 2.390 20 E HA 0.573 4.924 4.350 0.002 0.000 0.261 20 E C 0.486 177.152 176.600 0.109 0.000 1.076 20 E CA 0.035 56.508 56.400 0.122 0.000 0.905 20 E CB 0.724 30.531 29.700 0.178 0.000 0.984 20 E HN 1.110 nan 8.360 nan 0.000 0.427 21 G N 0.746 109.619 108.800 0.122 0.000 2.663 21 G HA2 -0.263 3.698 3.960 0.002 0.000 0.686 21 G HA3 -0.263 3.698 3.960 0.002 0.000 0.686 21 G C -1.418 173.578 174.900 0.159 0.000 1.246 21 G CA -0.466 44.717 45.100 0.137 0.000 0.795 21 G HN 0.595 nan 8.290 nan 0.000 0.627 22 Y N 2.100 122.428 120.300 0.048 0.000 2.850 22 Y HA 0.500 5.051 4.550 0.002 0.000 0.360 22 Y C 0.949 176.872 175.900 0.038 0.000 1.174 22 Y CA 1.071 59.196 58.100 0.041 0.000 1.373 22 Y CB 0.099 38.581 38.460 0.037 0.000 1.487 22 Y HN 2.239 nan 8.280 nan 0.000 0.553 23 G N 2.796 111.621 108.800 0.042 0.000 2.999 23 G HA2 -0.297 3.665 3.960 0.002 0.000 0.686 23 G HA3 -0.297 3.665 3.960 0.002 0.000 0.686 23 G C 0.406 175.231 174.900 -0.125 0.000 1.057 23 G CA -0.021 45.043 45.100 -0.059 0.000 0.784 23 G HN 0.696 nan 8.290 nan 0.000 0.575 24 E N 0.749 120.907 120.200 -0.070 0.000 2.267 24 E HA -0.153 4.198 4.350 0.002 0.000 0.197 24 E C 1.520 178.050 176.600 -0.116 0.000 0.998 24 E CA 1.736 58.090 56.400 -0.076 0.000 0.830 24 E CB 0.066 29.736 29.700 -0.049 0.000 0.751 24 E HN 0.636 nan 8.360 nan 0.000 0.491 25 D N -0.496 119.827 120.400 -0.128 0.000 2.889 25 D HA 0.032 4.673 4.640 0.002 0.000 0.243 25 D C 0.908 177.096 176.300 -0.188 0.000 1.270 25 D CA -0.157 53.771 54.000 -0.119 0.000 0.838 25 D CB -0.096 40.679 40.800 -0.041 0.000 1.040 25 D HN 0.284 nan 8.370 nan 0.000 0.480 26 M N -0.142 119.262 119.600 -0.327 0.000 2.218 26 M HA -0.102 4.379 4.480 0.002 0.000 0.262 26 M C 1.070 177.104 176.300 -0.445 0.000 1.081 26 M CA 1.460 56.335 55.300 -0.708 0.000 1.100 26 M CB -0.188 31.846 32.600 -0.944 0.000 1.258 26 M HN -0.072 nan 8.290 nan 0.000 0.438 27 D N 0.320 120.601 120.400 -0.199 0.000 2.378 27 D HA 0.195 4.836 4.640 0.002 0.000 0.227 27 D C 0.554 176.897 176.300 0.072 0.000 1.012 27 D CA 0.771 54.812 54.000 0.068 0.000 0.905 27 D CB -0.001 40.945 40.800 0.243 0.000 0.895 27 D HN 0.544 nan 8.370 nan 0.000 0.532 28 G N -0.106 108.675 108.800 -0.032 0.000 2.335 28 G HA2 0.038 3.999 3.960 0.002 0.000 0.592 28 G HA3 0.038 3.999 3.960 0.002 0.000 0.592 28 G C -1.676 173.184 174.900 -0.068 0.000 1.442 28 G CA -1.026 44.065 45.100 -0.015 0.000 0.976 28 G HN 0.022 nan 8.290 nan 0.000 0.652 29 L N 1.234 122.427 121.223 -0.051 0.000 2.276 29 L HA 0.781 5.123 4.340 0.002 0.000 0.286 29 L C 0.911 177.707 176.870 -0.123 0.000 1.061 29 L CA 0.115 54.907 54.840 -0.079 0.000 0.807 29 L CB 1.082 43.133 42.059 -0.014 0.000 1.177 29 L HN 1.347 nan 8.230 nan 0.000 0.429 30 A N 4.477 127.179 122.820 -0.197 0.000 2.342 30 A HA 0.799 5.120 4.320 0.002 0.000 0.323 30 A C -0.742 176.581 177.584 -0.435 0.000 1.125 30 A CA -0.514 51.341 52.037 -0.304 0.000 0.785 30 A CB 0.791 19.698 19.000 -0.153 0.000 1.221 30 A HN 0.702 nan 8.150 nan 0.000 0.463 31 E N 2.602 122.421 120.200 -0.635 0.000 2.528 31 E HA 0.348 4.699 4.350 0.002 0.000 0.277 31 E C -3.201 173.033 176.600 -0.610 0.000 0.980 31 E CA -1.756 54.258 56.400 -0.644 0.000 0.796 31 E CB 2.079 31.450 29.700 -0.548 0.000 1.427 31 E HN 0.400 nan 8.360 nan 0.000 0.394 32 P HA 0.148 nan 4.420 nan 0.000 0.288 32 P C -0.546 176.677 177.300 -0.128 0.000 1.267 32 P CA -0.230 62.804 63.100 -0.111 0.000 0.815 32 P CB 1.502 33.236 31.700 0.058 0.000 0.989 33 S N 1.254 116.994 115.700 0.066 0.000 2.550 33 S HA 0.715 5.186 4.470 0.002 0.000 0.270 33 S C -0.578 174.154 174.600 0.221 0.000 1.145 33 S CA -0.741 57.566 58.200 0.179 0.000 0.852 33 S CB 1.205 64.599 63.200 0.323 0.000 1.119 33 S HN 0.359 nan 8.310 nan 0.000 0.465 34 V N -0.125 119.937 119.914 0.246 0.000 2.914 34 V HA 0.969 5.090 4.120 0.002 0.000 0.314 34 V C -1.067 175.179 176.094 0.253 0.000 1.084 34 V CA -1.123 61.268 62.300 0.152 0.000 0.963 34 V CB 0.629 32.522 31.823 0.117 0.000 1.025 34 V HN 1.326 nan 8.190 nan 0.000 0.432 35 Y N 1.230 121.653 120.300 0.204 0.000 2.597 35 Y HA 0.870 5.421 4.550 0.002 0.000 0.340 35 Y C -1.570 174.497 175.900 0.278 0.000 1.097 35 Y CA -1.707 56.517 58.100 0.207 0.000 1.037 35 Y CB 2.004 40.550 38.460 0.143 0.000 1.305 35 Y HN 0.805 nan 8.280 nan 0.000 0.463 36 F N 3.151 123.291 119.950 0.316 0.000 2.596 36 F HA 0.676 5.204 4.527 0.002 0.000 0.311 36 F C -1.933 174.016 175.800 0.247 0.000 1.116 36 F CA -0.535 57.610 58.000 0.243 0.000 0.957 36 F CB 1.735 40.829 39.000 0.156 0.000 1.250 36 F HN 0.886 nan 8.300 nan 0.000 0.444 37 N N 3.944 122.234 118.700 -0.684 0.000 2.416 37 N HA 0.851 5.592 4.740 0.002 0.000 0.276 37 N C -2.083 173.018 175.510 -0.682 0.000 1.261 37 N CA -0.772 51.940 53.050 -0.564 0.000 0.790 37 N CB 2.270 40.639 38.487 -0.196 0.000 1.554 37 N HN 0.785 nan 8.380 nan 0.000 0.481 38 A N -0.193 122.412 122.820 -0.358 0.000 2.427 38 A HA 0.903 5.224 4.320 0.002 0.000 0.298 38 A C -1.362 176.135 177.584 -0.145 0.000 1.036 38 A CA -0.464 51.409 52.037 -0.273 0.000 0.701 38 A CB 1.133 20.155 19.000 0.036 0.000 1.250 38 A HN 1.101 nan 8.150 nan 0.000 0.412 39 A N 1.715 124.298 122.820 -0.394 0.000 2.401 39 A HA 0.899 5.220 4.320 0.002 0.000 0.310 39 A C -0.586 176.600 177.584 -0.663 0.000 1.075 39 A CA -0.613 51.117 52.037 -0.511 0.000 0.746 39 A CB 1.258 19.761 19.000 -0.828 0.000 1.277 39 A HN 1.147 nan 8.150 nan 0.000 0.425 40 N N 0.464 118.806 118.700 -0.597 0.000 2.999 40 N HA 0.356 5.097 4.740 0.002 0.000 0.244 40 N C 0.703 175.993 175.510 -0.366 0.000 1.106 40 N CA 0.223 52.834 53.050 -0.733 0.000 1.018 40 N CB 1.059 38.526 38.487 -1.701 0.000 1.600 40 N HN 0.693 nan 8.380 nan 0.000 0.621 41 G N 2.192 110.839 108.800 -0.256 0.000 2.394 41 G HA2 -0.044 3.918 3.960 0.002 0.000 0.215 41 G HA3 -0.044 3.918 3.960 0.002 0.000 0.215 41 G C -0.568 174.183 174.900 -0.248 0.000 1.165 41 G CA 0.743 45.718 45.100 -0.209 0.000 0.784 41 G HN 0.582 nan 8.290 nan 0.000 0.535 42 P HA 0.025 nan 4.420 nan 0.000 0.227 42 P C -0.166 176.697 177.300 -0.728 0.000 1.161 42 P CA 0.222 62.924 63.100 -0.663 0.000 0.788 42 P CB 0.110 31.191 31.700 -1.031 0.000 0.822 43 W N 0.925 122.024 121.300 -0.334 0.000 2.313 43 W HA 0.515 5.176 4.660 0.002 0.000 0.328 43 W C 0.966 177.383 176.519 -0.170 0.000 1.197 43 W CA -0.284 56.953 57.345 -0.180 0.000 1.235 43 W CB 0.862 30.262 29.460 -0.100 0.000 1.158 43 W HN -0.273 nan 8.180 nan 0.000 0.578 44 R N 2.833 123.459 120.500 0.210 0.000 2.535 44 R HA 0.474 4.815 4.340 0.002 0.000 0.274 44 R C -1.844 174.545 176.300 0.149 0.000 1.090 44 R CA -0.742 55.404 56.100 0.076 0.000 0.930 44 R CB 1.381 31.675 30.300 -0.009 0.000 1.223 44 R HN 0.680 nan 8.270 nan 0.000 0.441 45 I N 2.233 122.868 120.570 0.109 0.000 2.545 45 I HA 0.639 4.810 4.170 0.002 0.000 0.292 45 I C -0.491 175.668 176.117 0.070 0.000 1.040 45 I CA -0.711 60.667 61.300 0.131 0.000 1.068 45 I CB 2.282 40.387 38.000 0.175 0.000 1.251 45 I HN 0.676 nan 8.210 nan 0.000 0.424 46 A N 6.777 129.649 122.820 0.086 0.000 2.427 46 A HA 0.875 5.197 4.320 0.002 0.000 0.298 46 A C -1.280 176.391 177.584 0.144 0.000 1.036 46 A CA -0.429 51.655 52.037 0.078 0.000 0.701 46 A CB 1.193 20.197 19.000 0.008 0.000 1.250 46 A HN 0.632 nan 8.150 nan 0.000 0.412 47 L N 1.294 122.651 121.223 0.224 0.000 2.330 47 L HA 0.907 5.249 4.340 0.002 0.000 0.271 47 L C 0.304 177.330 176.870 0.261 0.000 1.013 47 L CA -0.596 54.386 54.840 0.237 0.000 0.816 47 L CB 2.143 44.366 42.059 0.274 0.000 1.287 47 L HN 0.910 nan 8.230 nan 0.000 0.435 48 A N 1.788 124.747 122.820 0.231 0.000 2.549 48 A HA 0.652 4.973 4.320 0.002 0.000 0.297 48 A C -2.175 175.582 177.584 0.289 0.000 1.061 48 A CA -0.387 51.807 52.037 0.261 0.000 0.690 48 A CB 1.471 20.580 19.000 0.181 0.000 1.287 48 A HN 0.613 nan 8.150 nan 0.000 0.402 49 Y N 0.810 121.213 120.300 0.172 0.000 2.462 49 Y HA 0.693 5.244 4.550 0.002 0.000 0.346 49 Y C -1.305 174.727 175.900 0.220 0.000 0.976 49 Y CA -0.696 57.499 58.100 0.157 0.000 1.044 49 Y CB 2.000 40.529 38.460 0.114 0.000 1.230 49 Y HN 0.877 nan 8.280 nan 0.000 0.455 50 Y N 4.654 124.588 120.300 -0.610 0.000 2.480 50 Y HA 0.419 4.970 4.550 0.002 0.000 0.329 50 Y C -1.841 173.746 175.900 -0.521 0.000 1.127 50 Y CA -0.678 57.204 58.100 -0.364 0.000 1.037 50 Y CB 1.479 39.830 38.460 -0.182 0.000 1.320 50 Y HN 0.668 nan 8.280 nan 0.000 0.446 51 Q N 4.465 123.834 119.800 -0.719 0.000 2.301 51 Q HA 0.447 4.788 4.340 0.002 0.000 0.267 51 Q C -1.501 173.924 176.000 -0.958 0.000 1.035 51 Q CA -1.148 54.280 55.803 -0.626 0.000 0.856 51 Q CB 3.065 31.582 28.738 -0.368 0.000 1.337 51 Q HN 0.733 nan 8.270 nan 0.000 0.450 52 E N 0.127 119.798 120.200 -0.883 0.000 2.321 52 E HA 0.676 5.027 4.350 0.002 0.000 0.278 52 E C -1.489 174.778 176.600 -0.554 0.000 0.902 52 E CA -0.643 55.298 56.400 -0.766 0.000 0.758 52 E CB 1.868 31.153 29.700 -0.691 0.000 1.213 52 E HN 0.771 nan 8.360 nan 0.000 0.426 53 G N 3.437 112.065 108.800 -0.285 0.000 2.442 53 G HA2 0.312 4.273 3.960 0.002 0.000 0.296 53 G HA3 0.312 4.273 3.960 0.002 0.000 0.296 53 G C -3.168 171.659 174.900 -0.121 0.000 1.564 53 G CA -0.898 44.143 45.100 -0.098 0.000 0.828 53 G HN 0.340 nan 8.290 nan 0.000 0.571 54 P HA 0.522 nan 4.420 nan 0.000 0.274 54 P C -0.507 176.681 177.300 -0.186 0.000 1.237 54 P CA -0.346 62.679 63.100 -0.125 0.000 0.793 54 P CB 1.761 33.400 31.700 -0.101 0.000 0.977 55 V N 1.311 121.063 119.914 -0.271 0.000 2.709 55 V HA 0.302 4.424 4.120 0.002 0.000 0.308 55 V C -0.351 175.528 176.094 -0.359 0.000 1.062 55 V CA -0.394 61.666 62.300 -0.400 0.000 0.901 55 V CB 2.072 33.455 31.823 -0.734 0.000 1.003 55 V HN 0.486 nan 8.190 nan 0.000 0.425 56 D N 1.906 122.166 120.400 -0.233 0.000 2.454 56 D HA 0.343 4.984 4.640 0.002 0.000 0.225 56 D C 0.309 176.558 176.300 -0.085 0.000 1.081 56 D CA -0.212 53.757 54.000 -0.050 0.000 0.864 56 D CB 1.059 41.914 40.800 0.092 0.000 1.040 56 D HN 0.511 nan 8.370 nan 0.000 0.517 57 Y N 1.355 121.686 120.300 0.052 0.000 2.242 57 Y HA -0.212 4.339 4.550 0.002 0.000 0.291 57 Y C 2.622 178.528 175.900 0.011 0.000 1.137 57 Y CA 1.340 59.451 58.100 0.018 0.000 1.181 57 Y CB 0.200 38.668 38.460 0.013 0.000 0.989 57 Y HN 0.410 nan 8.280 nan 0.000 0.527 58 S N -0.554 115.247 115.700 0.168 0.000 2.406 58 S HA -0.010 4.461 4.470 0.002 0.000 0.224 58 S C 2.106 176.739 174.600 0.055 0.000 1.030 58 S CA 0.439 58.693 58.200 0.089 0.000 0.958 58 S CB -0.589 62.649 63.200 0.064 0.000 0.811 58 S HN 0.291 nan 8.310 nan 0.000 0.489 59 A N 1.481 124.333 122.820 0.053 0.000 2.121 59 A HA 0.443 4.765 4.320 0.002 0.000 0.218 59 A C 1.818 179.415 177.584 0.021 0.000 1.154 59 A CA 0.787 52.843 52.037 0.033 0.000 0.679 59 A CB -1.497 17.528 19.000 0.042 0.000 0.795 59 A HN 1.615 nan 8.150 nan 0.000 0.458 60 G N -0.535 108.276 108.800 0.018 0.000 2.314 60 G HA2 -0.246 3.716 3.960 0.002 0.000 0.292 60 G HA3 -0.246 3.716 3.960 0.002 0.000 0.292 60 G C -0.097 174.781 174.900 -0.037 0.000 1.059 60 G CA 0.730 45.826 45.100 -0.007 0.000 0.982 60 G HN 0.628 nan 8.290 nan 0.000 0.505 61 K N -0.694 119.674 120.400 -0.053 0.000 2.435 61 K HA 0.559 4.881 4.320 0.002 0.000 0.251 61 K C 0.280 176.819 176.600 -0.101 0.000 0.954 61 K CA -1.045 55.209 56.287 -0.054 0.000 0.820 61 K CB 1.970 34.469 32.500 -0.001 0.000 1.292 61 K HN 0.249 nan 8.250 nan 0.000 0.436 62 R N 0.348 120.787 120.500 -0.100 0.000 2.428 62 R HA 0.370 4.711 4.340 0.002 0.000 0.294 62 R C 0.413 176.734 176.300 0.034 0.000 1.000 62 R CA -0.681 55.352 56.100 -0.111 0.000 0.960 62 R CB 1.355 31.495 30.300 -0.267 0.000 1.076 62 R HN 0.755 nan 8.270 nan 0.000 0.475 63 G N 0.376 109.207 108.800 0.051 0.000 2.525 63 G HA2 0.101 4.062 3.960 0.002 0.000 0.287 63 G HA3 0.101 4.062 3.960 0.002 0.000 0.287 63 G C -0.456 174.598 174.900 0.257 0.000 1.350 63 G CA -0.545 44.628 45.100 0.122 0.000 1.039 63 G HN 0.420 nan 8.290 nan 0.000 0.513 64 T N 1.900 116.578 114.554 0.207 0.000 2.800 64 T HA 0.192 4.543 4.350 0.002 0.000 0.283 64 T C -0.262 174.560 174.700 0.203 0.000 0.999 64 T CA 0.858 63.050 62.100 0.154 0.000 1.176 64 T CB -0.411 68.537 68.868 0.133 0.000 0.973 64 T HN 0.445 nan 8.240 nan 0.000 0.519 65 W N 4.092 125.368 121.300 -0.039 0.000 3.029 65 W HA 0.692 5.353 4.660 0.002 0.000 0.339 65 W C -1.899 174.522 176.519 -0.163 0.000 1.198 65 W CA -2.131 55.128 57.345 -0.144 0.000 1.148 65 W CB 0.833 30.183 29.460 -0.183 0.000 1.451 65 W HN 0.526 nan 8.180 nan 0.000 0.564 66 F N 0.623 120.476 119.950 -0.161 0.000 2.599 66 F HA 0.598 5.126 4.527 0.002 0.000 0.311 66 F C -0.682 175.125 175.800 0.011 0.000 1.076 66 F CA -1.264 56.497 58.000 -0.399 0.000 0.937 66 F CB 1.296 39.746 39.000 -0.918 0.000 1.282 66 F HN 0.239 nan 8.300 nan 0.000 0.460 67 D N 0.781 121.297 120.400 0.194 0.000 2.385 67 D HA 0.497 5.138 4.640 0.002 0.000 0.254 67 D C -1.048 175.279 176.300 0.045 0.000 1.053 67 D CA -0.873 53.161 54.000 0.057 0.000 0.992 67 D CB 2.046 42.946 40.800 0.167 0.000 1.145 67 D HN 0.855 nan 8.370 nan 0.000 0.523 68 R N 0.517 120.909 120.500 -0.180 0.000 2.984 68 R HA 0.258 4.599 4.340 0.002 0.000 0.252 68 R C -2.808 173.395 176.300 -0.161 0.000 1.842 68 R CA -1.273 54.715 56.100 -0.187 0.000 1.389 68 R CB 1.350 31.519 30.300 -0.218 0.000 1.454 68 R HN 0.384 nan 8.270 nan 0.000 0.578 69 P HA 0.102 nan 4.420 nan 0.000 0.275 69 P C -1.157 176.186 177.300 0.072 0.000 1.228 69 P CA 0.042 63.253 63.100 0.184 0.000 0.786 69 P CB 1.399 33.280 31.700 0.301 0.000 0.927 70 E N 1.890 122.156 120.200 0.110 0.000 2.335 70 E HA 0.504 4.855 4.350 0.002 0.000 0.280 70 E C -2.139 174.539 176.600 0.129 0.000 0.918 70 E CA -0.891 55.551 56.400 0.070 0.000 0.765 70 E CB 1.441 31.131 29.700 -0.017 0.000 1.218 70 E HN 0.249 nan 8.360 nan 0.000 0.425 71 L N 2.835 124.150 121.223 0.155 0.000 2.386 71 L HA 0.616 4.957 4.340 0.002 0.000 0.271 71 L C -1.508 175.437 176.870 0.126 0.000 0.993 71 L CA -0.121 54.802 54.840 0.137 0.000 0.819 71 L CB 1.818 43.949 42.059 0.119 0.000 1.294 71 L HN 0.662 nan 8.230 nan 0.000 0.414 72 E N 3.501 123.768 120.200 0.112 0.000 2.308 72 E HA 0.597 4.948 4.350 0.002 0.000 0.275 72 E C -1.830 174.847 176.600 0.129 0.000 0.890 72 E CA -0.730 55.734 56.400 0.108 0.000 0.754 72 E CB 3.061 32.797 29.700 0.061 0.000 1.207 72 E HN 0.498 nan 8.360 nan 0.000 0.426 73 V N 2.845 122.857 119.914 0.162 0.000 2.789 73 V HA 0.512 4.633 4.120 0.002 0.000 0.311 73 V C -1.430 174.797 176.094 0.221 0.000 1.073 73 V CA -0.378 62.051 62.300 0.216 0.000 0.921 73 V CB 1.931 33.912 31.823 0.263 0.000 1.009 73 V HN 0.799 nan 8.190 nan 0.000 0.426 74 H N 5.256 124.380 119.070 0.089 0.000 2.600 74 H HA 0.473 5.030 4.556 0.002 0.000 0.357 74 H C -2.403 172.850 175.328 -0.126 0.000 1.106 74 H CA -0.500 55.527 56.048 -0.035 0.000 1.193 74 H CB 2.028 31.727 29.762 -0.104 0.000 1.594 74 H HN 0.856 nan 8.280 nan 0.000 0.526 75 Y N 3.562 123.270 120.300 -0.987 0.000 2.376 75 Y HA 0.189 4.740 4.550 0.002 0.000 0.340 75 Y C -0.664 174.484 175.900 -1.252 0.000 0.965 75 Y CA -0.815 56.593 58.100 -1.153 0.000 1.078 75 Y CB 1.724 39.391 38.460 -1.323 0.000 1.193 75 Y HN 0.606 nan 8.280 nan 0.000 0.452 76 Q N 4.936 123.993 119.800 -1.238 0.000 2.360 76 Q HA 0.281 4.622 4.340 0.002 0.000 0.254 76 Q C -0.789 174.777 176.000 -0.724 0.000 0.975 76 Q CA 0.101 55.456 55.803 -0.747 0.000 0.912 76 Q CB 0.330 28.807 28.738 -0.434 0.000 1.212 76 Q HN 0.829 nan 8.270 nan 0.000 0.452 77 F N 3.052 122.933 119.950 -0.116 0.000 2.325 77 F HA 0.102 4.630 4.527 0.002 0.000 0.299 77 F C 0.373 176.190 175.800 0.028 0.000 1.090 77 F CA 0.349 58.411 58.000 0.103 0.000 1.392 77 F CB 0.425 39.610 39.000 0.309 0.000 1.053 77 F HN 0.419 nan 8.300 nan 0.000 0.521 78 L N -0.481 120.816 121.223 0.124 0.000 2.592 78 L HA 0.345 4.686 4.340 0.002 0.000 0.258 78 L C -1.293 175.559 176.870 -0.030 0.000 0.926 78 L CA -0.566 54.319 54.840 0.075 0.000 0.885 78 L CB 1.939 44.098 42.059 0.167 0.000 1.380 78 L HN -0.089 nan 8.230 nan 0.000 0.415 79 E N 3.150 123.330 120.200 -0.032 0.000 2.361 79 E HA 0.469 4.820 4.350 0.002 0.000 0.270 79 E C -1.581 175.012 176.600 -0.012 0.000 0.911 79 E CA -0.377 55.992 56.400 -0.052 0.000 0.818 79 E CB 1.101 30.750 29.700 -0.085 0.000 1.332 79 E HN 0.772 nan 8.360 nan 0.000 0.402 80 N N 1.649 120.360 118.700 0.019 0.000 2.405 80 N HA 0.116 4.858 4.740 0.002 0.000 0.285 80 N C 0.017 175.555 175.510 0.047 0.000 1.262 80 N CA -0.622 52.457 53.050 0.048 0.000 0.773 80 N CB 1.563 40.113 38.487 0.105 0.000 1.490 80 N HN 0.461 nan 8.380 nan 0.000 0.486 81 D N -0.366 120.058 120.400 0.041 0.000 2.182 81 D HA -0.153 4.488 4.640 0.002 0.000 0.201 81 D C 0.359 176.707 176.300 0.079 0.000 0.986 81 D CA 1.554 55.579 54.000 0.042 0.000 0.847 81 D CB 0.220 41.037 40.800 0.028 0.000 0.942 81 D HN 0.475 nan 8.370 nan 0.000 0.467 82 D N -1.458 119.009 120.400 0.111 0.000 2.249 82 D HA 0.044 4.685 4.640 0.002 0.000 0.205 82 D C -0.001 176.472 176.300 0.287 0.000 0.962 82 D CA 0.535 54.628 54.000 0.155 0.000 0.860 82 D CB 0.779 41.654 40.800 0.123 0.000 0.955 82 D HN 0.236 nan 8.370 nan 0.000 0.505 83 F N 0.013 120.012 119.950 0.082 0.000 2.690 83 F HA 0.222 4.750 4.527 0.002 0.000 0.311 83 F C -1.637 174.242 175.800 0.132 0.000 1.111 83 F CA -0.525 57.549 58.000 0.123 0.000 1.003 83 F CB 1.728 40.799 39.000 0.118 0.000 1.283 83 F HN -0.393 nan 8.300 nan 0.000 0.442 84 S N 4.529 119.869 115.700 -0.600 0.000 2.536 84 S HA 0.704 5.176 4.470 0.002 0.000 0.271 84 S C -1.904 172.327 174.600 -0.615 0.000 1.134 84 S CA -0.635 57.291 58.200 -0.456 0.000 0.897 84 S CB 2.237 65.322 63.200 -0.191 0.000 1.094 84 S HN 0.639 nan 8.310 nan 0.000 0.473 85 F N 1.059 120.742 119.950 -0.445 0.000 2.588 85 F HA 0.735 5.263 4.527 0.002 0.000 0.314 85 F C -0.198 175.637 175.800 0.059 0.000 1.134 85 F CA 0.062 57.967 58.000 -0.157 0.000 0.961 85 F CB 1.316 40.255 39.000 -0.102 0.000 1.239 85 F HN 0.816 nan 8.300 nan 0.000 0.448 86 G N 4.848 113.183 108.800 -0.774 0.000 2.725 86 G HA2 0.679 4.640 3.960 0.002 0.000 0.288 86 G HA3 0.679 4.640 3.960 0.002 0.000 0.288 86 G C -2.573 171.940 174.900 -0.646 0.000 1.399 86 G CA -0.913 43.856 45.100 -0.553 0.000 0.859 86 G HN 0.814 nan 8.290 nan 0.000 0.479 87 L N 0.531 121.459 121.223 -0.491 0.000 2.505 87 L HA 0.531 4.872 4.340 0.002 0.000 0.266 87 L C -0.811 175.965 176.870 -0.157 0.000 0.954 87 L CA -0.545 54.196 54.840 -0.165 0.000 0.852 87 L CB 2.412 44.572 42.059 0.169 0.000 1.282 87 L HN 0.618 nan 8.230 nan 0.000 0.403 88 T N 2.571 117.144 114.554 0.032 0.000 2.794 88 T HA 0.621 4.973 4.350 0.002 0.000 0.280 88 T C 0.179 174.941 174.700 0.102 0.000 0.987 88 T CA -0.409 61.748 62.100 0.096 0.000 0.993 88 T CB 1.744 70.677 68.868 0.109 0.000 0.939 88 T HN 0.694 nan 8.240 nan 0.000 0.449 89 G N 0.554 109.431 108.800 0.129 0.000 2.441 89 G HA2 0.792 4.753 3.960 0.002 0.000 0.334 89 G HA3 0.792 4.753 3.960 0.002 0.000 0.334 89 G C -0.459 174.544 174.900 0.171 0.000 1.161 89 G CA -0.776 44.423 45.100 0.165 0.000 0.935 89 G HN 0.992 nan 8.290 nan 0.000 0.488 90 G N -1.458 107.464 108.800 0.203 0.000 2.576 90 G HA2 0.637 4.598 3.960 0.002 0.000 0.290 90 G HA3 0.637 4.598 3.960 0.002 0.000 0.290 90 G C -2.149 172.853 174.900 0.171 0.000 1.442 90 G CA -0.631 44.569 45.100 0.166 0.000 0.792 90 G HN 1.152 nan 8.290 nan 0.000 0.491 91 F N 0.056 119.928 119.950 -0.131 0.000 2.650 91 F HA 0.815 5.343 4.527 0.002 0.000 0.310 91 F C -0.968 174.657 175.800 -0.292 0.000 1.112 91 F CA -0.865 56.903 58.000 -0.388 0.000 0.986 91 F CB 1.745 40.442 39.000 -0.505 0.000 1.285 91 F HN 0.608 nan 8.300 nan 0.000 0.440 92 R N 3.189 123.014 120.500 -1.124 0.000 2.808 92 R HA 0.394 4.736 4.340 0.002 0.000 0.272 92 R C -1.578 174.160 176.300 -0.937 0.000 0.995 92 R CA -1.253 54.417 56.100 -0.717 0.000 0.917 92 R CB 2.319 32.356 30.300 -0.439 0.000 1.217 92 R HN 0.708 nan 8.270 nan 0.000 0.471 93 N N 1.410 119.867 118.700 -0.404 0.000 2.321 93 N HA 0.239 4.980 4.740 0.002 0.000 0.299 93 N C -1.471 173.974 175.510 -0.108 0.000 1.048 93 N CA -0.286 52.644 53.050 -0.201 0.000 0.836 93 N CB 1.193 39.687 38.487 0.011 0.000 1.269 93 N HN 0.420 nan 8.380 nan 0.000 0.486 94 Y N 0.761 120.968 120.300 -0.155 0.000 2.434 94 Y HA 0.378 4.929 4.550 0.002 0.000 0.341 94 Y C 0.917 176.797 175.900 -0.033 0.000 0.965 94 Y CA -0.640 57.382 58.100 -0.130 0.000 1.205 94 Y CB 1.576 39.879 38.460 -0.262 0.000 1.121 94 Y HN 0.505 nan 8.280 nan 0.000 0.507 95 G N 3.792 112.645 108.800 0.088 0.000 2.428 95 G HA2 0.342 4.304 3.960 0.002 0.000 0.320 95 G HA3 0.342 4.304 3.960 0.002 0.000 0.320 95 G C -1.335 173.471 174.900 -0.157 0.000 1.098 95 G CA -0.283 44.828 45.100 0.019 0.000 0.984 95 G HN 0.452 nan 8.290 nan 0.000 0.444 96 Y N 1.595 121.714 120.300 -0.301 0.000 2.310 96 Y HA 0.365 4.916 4.550 0.002 0.000 0.326 96 Y C 0.750 176.118 175.900 -0.885 0.000 1.151 96 Y CA -0.183 57.629 58.100 -0.480 0.000 1.195 96 Y CB 1.425 39.620 38.460 -0.443 0.000 1.210 96 Y HN 0.443 nan 8.280 nan 0.000 0.483 97 H N 4.142 122.770 119.070 -0.737 0.000 2.860 97 H HA 0.190 4.747 4.556 0.002 0.000 0.312 97 H C -1.310 173.702 175.328 -0.526 0.000 0.995 97 H CA -0.769 54.877 56.048 -0.670 0.000 1.311 97 H CB 0.640 29.719 29.762 -1.139 0.000 1.478 97 H HN 0.648 nan 8.280 nan 0.000 0.508 98 Y N 1.378 121.689 120.300 0.019 0.000 2.304 98 Y HA 0.293 4.845 4.550 0.002 0.000 0.327 98 Y C 0.607 176.569 175.900 0.104 0.000 1.209 98 Y CA -0.425 57.722 58.100 0.078 0.000 1.299 98 Y CB 1.240 39.732 38.460 0.055 0.000 1.249 98 Y HN 0.236 nan 8.280 nan 0.000 0.519 99 V N 2.804 122.877 119.914 0.265 0.000 2.623 99 V HA 0.127 4.249 4.120 0.002 0.000 0.304 99 V C -0.339 175.857 176.094 0.170 0.000 1.054 99 V CA -1.369 61.052 62.300 0.201 0.000 0.882 99 V CB 1.644 33.584 31.823 0.195 0.000 1.002 99 V HN 0.936 nan 8.190 nan 0.000 0.424 100 D N 3.166 123.646 120.400 0.133 0.000 2.779 100 D HA -0.202 4.440 4.640 0.002 0.000 0.223 100 D C -0.017 176.343 176.300 0.101 0.000 1.227 100 D CA 0.970 55.031 54.000 0.102 0.000 0.653 100 D CB -0.007 40.844 40.800 0.086 0.000 0.973 100 D HN 0.744 nan 8.370 nan 0.000 0.402 101 E N 1.419 121.683 120.200 0.106 0.000 2.186 101 E HA 0.376 4.727 4.350 0.002 0.000 0.255 101 E C -2.266 174.339 176.600 0.009 0.000 0.881 101 E CA -1.672 54.767 56.400 0.065 0.000 0.752 101 E CB 1.431 31.195 29.700 0.106 0.000 1.176 101 E HN 0.122 nan 8.360 nan 0.000 0.421 102 P HA 0.145 nan 4.420 nan 0.000 0.271 102 P C 0.510 177.786 177.300 -0.041 0.000 1.226 102 P CA 0.232 63.326 63.100 -0.010 0.000 0.765 102 P CB 1.031 32.730 31.700 -0.003 0.000 0.835 103 G N 2.066 110.844 108.800 -0.037 0.000 2.147 103 G HA2 -0.229 3.732 3.960 0.002 0.000 0.244 103 G HA3 -0.229 3.732 3.960 0.002 0.000 0.244 103 G C -0.100 174.738 174.900 -0.104 0.000 1.005 103 G CA -0.076 44.992 45.100 -0.055 0.000 0.713 103 G HN 0.617 nan 8.290 nan 0.000 0.515 104 K N -0.904 119.422 120.400 -0.122 0.000 2.468 104 K HA 0.524 4.846 4.320 0.002 0.000 0.252 104 K C -0.040 176.527 176.600 -0.054 0.000 0.932 104 K CA -0.601 55.542 56.287 -0.240 0.000 0.794 104 K CB 1.991 34.122 32.500 -0.616 0.000 1.241 104 K HN 0.032 nan 8.250 nan 0.000 0.428 105 D N -0.078 120.338 120.400 0.027 0.000 2.760 105 D HA 0.127 4.768 4.640 0.002 0.000 0.285 105 D C -0.529 175.936 176.300 0.275 0.000 1.178 105 D CA 0.892 54.987 54.000 0.159 0.000 1.031 105 D CB 1.195 42.048 40.800 0.089 0.000 1.544 105 D HN 0.380 nan 8.370 nan 0.000 0.468 106 T N -0.487 114.193 114.554 0.210 0.000 2.868 106 T HA 0.814 5.165 4.350 0.002 0.000 0.306 106 T C -1.764 173.021 174.700 0.143 0.000 1.224 106 T CA -0.061 62.098 62.100 0.097 0.000 1.012 106 T CB 1.814 70.673 68.868 -0.015 0.000 1.221 106 T HN 0.221 nan 8.240 nan 0.000 0.499 107 A N 2.157 125.031 122.820 0.090 0.000 2.597 107 A HA 0.815 5.136 4.320 0.002 0.000 0.292 107 A C -1.893 175.728 177.584 0.062 0.000 1.057 107 A CA -0.914 51.179 52.037 0.094 0.000 0.674 107 A CB 1.402 20.493 19.000 0.152 0.000 1.278 107 A HN 0.763 nan 8.150 nan 0.000 0.416 108 N N 0.168 118.900 118.700 0.053 0.000 2.478 108 N HA 0.599 5.340 4.740 0.002 0.000 0.291 108 N C -0.962 174.574 175.510 0.043 0.000 1.090 108 N CA -0.178 52.909 53.050 0.061 0.000 0.911 108 N CB 1.951 40.476 38.487 0.062 0.000 1.546 108 N HN 0.801 nan 8.380 nan 0.000 0.500 109 M N 1.719 121.336 119.600 0.029 0.000 2.326 109 M HA 0.487 4.968 4.480 0.002 0.000 0.306 109 M C -1.544 174.735 176.300 -0.034 0.000 1.054 109 M CA -0.471 54.812 55.300 -0.028 0.000 0.922 109 M CB 1.426 33.919 32.600 -0.179 0.000 1.632 109 M HN 0.382 nan 8.290 nan 0.000 0.436 110 Q N 2.821 122.586 119.800 -0.058 0.000 2.204 110 Q HA 0.628 4.969 4.340 0.002 0.000 0.254 110 Q C -1.088 174.674 176.000 -0.396 0.000 0.981 110 Q CA -0.509 55.119 55.803 -0.292 0.000 0.897 110 Q CB 1.827 30.396 28.738 -0.282 0.000 1.273 110 Q HN 0.641 nan 8.270 nan 0.000 0.464 111 R N 0.656 120.711 120.500 -0.742 0.000 2.538 111 R HA 0.453 4.795 4.340 0.002 0.000 0.292 111 R C -1.726 174.130 176.300 -0.741 0.000 1.008 111 R CA -0.452 55.191 56.100 -0.762 0.000 0.896 111 R CB 0.952 30.775 30.300 -0.795 0.000 1.187 111 R HN 0.645 nan 8.270 nan 0.000 0.440 112 W N 4.406 125.581 121.300 -0.208 0.000 2.573 112 W HA 0.439 5.100 4.660 0.002 0.000 0.326 112 W C -0.137 176.402 176.519 0.033 0.000 1.049 112 W CA -0.448 56.894 57.345 -0.005 0.000 1.220 112 W CB 1.532 31.017 29.460 0.041 0.000 1.373 112 W HN 0.323 nan 8.180 nan 0.000 0.507 113 K N 2.961 123.529 120.400 0.280 0.000 2.426 113 K HA 0.756 5.077 4.320 0.002 0.000 0.251 113 K C -1.976 174.707 176.600 0.138 0.000 0.941 113 K CA -0.874 55.515 56.287 0.171 0.000 0.808 113 K CB 2.377 35.002 32.500 0.208 0.000 1.265 113 K HN 0.498 nan 8.250 nan 0.000 0.432 114 I N 1.745 122.351 120.570 0.060 0.000 2.474 114 I HA 0.572 4.743 4.170 0.002 0.000 0.294 114 I C -1.601 174.538 176.117 0.037 0.000 1.005 114 I CA -0.439 60.907 61.300 0.077 0.000 1.113 114 I CB 1.889 39.942 38.000 0.089 0.000 1.289 114 I HN 0.805 nan 8.210 nan 0.000 0.436 115 A N 9.056 131.920 122.820 0.073 0.000 2.569 115 A HA 0.727 5.048 4.320 0.002 0.000 0.282 115 A C -2.867 174.801 177.584 0.140 0.000 1.165 115 A CA -1.212 50.888 52.037 0.105 0.000 0.747 115 A CB 0.501 19.539 19.000 0.063 0.000 1.215 115 A HN 0.477 nan 8.150 nan 0.000 0.431 116 P HA 0.379 nan 4.420 nan 0.000 0.272 116 P C -0.964 176.470 177.300 0.224 0.000 1.240 116 P CA 0.316 63.536 63.100 0.199 0.000 0.791 116 P CB 0.891 32.858 31.700 0.446 0.000 0.978 117 D N -0.650 119.775 120.400 0.041 0.000 2.837 117 D HA 0.616 5.257 4.640 0.002 0.000 0.220 117 D C -1.490 174.840 176.300 0.050 0.000 1.236 117 D CA -0.755 53.261 54.000 0.026 0.000 0.838 117 D CB 0.859 41.627 40.800 -0.053 0.000 1.647 117 D HN 0.530 nan 8.370 nan 0.000 0.486 118 W N 0.876 122.172 121.300 -0.007 0.000 3.118 118 W HA 0.750 5.411 4.660 0.002 0.000 0.328 118 W C -2.086 174.410 176.519 -0.039 0.000 1.239 118 W CA -0.835 56.520 57.345 0.017 0.000 1.176 118 W CB 1.560 31.185 29.460 0.275 0.000 1.433 118 W HN 0.408 nan 8.180 nan 0.000 0.562 119 D N 1.479 121.966 120.400 0.145 0.000 2.970 119 D HA 0.478 5.119 4.640 0.002 0.000 0.230 119 D C -1.845 174.659 176.300 0.341 0.000 1.276 119 D CA -0.402 53.657 54.000 0.099 0.000 0.910 119 D CB 2.416 43.200 40.800 -0.027 0.000 1.590 119 D HN 0.928 nan 8.370 nan 0.000 0.551 120 V N 1.829 122.001 119.914 0.430 0.000 2.686 120 V HA 0.594 4.715 4.120 0.002 0.000 0.306 120 V C -0.847 175.436 176.094 0.315 0.000 1.065 120 V CA -0.925 61.672 62.300 0.494 0.000 0.894 120 V CB 1.849 34.028 31.823 0.593 0.000 1.004 120 V HN 0.549 nan 8.190 nan 0.000 0.424 121 K N 3.855 124.394 120.400 0.231 0.000 2.379 121 K HA 0.308 4.630 4.320 0.002 0.000 0.284 121 K C -0.150 176.530 176.600 0.134 0.000 1.044 121 K CA -0.454 55.923 56.287 0.150 0.000 0.974 121 K CB 1.242 33.808 32.500 0.110 0.000 0.962 121 K HN 0.747 nan 8.250 nan 0.000 0.474 122 L N 3.061 124.357 121.223 0.121 0.000 2.269 122 L HA 0.102 4.443 4.340 0.002 0.000 0.200 122 L C 1.080 177.988 176.870 0.064 0.000 1.069 122 L CA 1.251 56.149 54.840 0.096 0.000 0.804 122 L CB -0.208 41.919 42.059 0.114 0.000 0.987 122 L HN 0.991 nan 8.230 nan 0.000 0.468 123 T N -6.543 108.044 114.554 0.056 0.000 2.681 123 T HA 0.240 4.591 4.350 0.002 0.000 0.296 123 T C 0.355 175.062 174.700 0.012 0.000 1.157 123 T CA -0.504 61.618 62.100 0.036 0.000 1.025 123 T CB 0.711 69.607 68.868 0.046 0.000 1.441 123 T HN -0.133 nan 8.240 nan 0.000 0.504 124 D N 0.468 120.866 120.400 -0.003 0.000 2.228 124 D HA -0.045 4.596 4.640 0.002 0.000 0.203 124 D C 0.984 177.239 176.300 -0.075 0.000 0.988 124 D CA 1.391 55.376 54.000 -0.026 0.000 0.864 124 D CB -0.004 40.782 40.800 -0.023 0.000 0.928 124 D HN 0.585 nan 8.370 nan 0.000 0.469 125 D N -0.886 119.443 120.400 -0.117 0.000 2.474 125 D HA 0.118 4.759 4.640 0.002 0.000 0.213 125 D C 0.150 176.242 176.300 -0.347 0.000 1.120 125 D CA -0.216 53.601 54.000 -0.304 0.000 0.836 125 D CB 1.250 41.744 40.800 -0.510 0.000 1.019 125 D HN 0.123 nan 8.370 nan 0.000 0.507 126 L N 0.873 122.041 121.223 -0.091 0.000 2.386 126 L HA 0.484 4.825 4.340 0.002 0.000 0.271 126 L C -1.218 175.700 176.870 0.080 0.000 0.993 126 L CA -0.415 54.452 54.840 0.046 0.000 0.819 126 L CB 1.937 44.111 42.059 0.191 0.000 1.294 126 L HN -0.298 nan 8.230 nan 0.000 0.414 127 R N 3.758 124.324 120.500 0.110 0.000 2.725 127 R HA 0.513 4.854 4.340 0.002 0.000 0.277 127 R C -1.739 174.702 176.300 0.235 0.000 0.987 127 R CA -0.708 55.482 56.100 0.151 0.000 0.901 127 R CB 2.343 32.693 30.300 0.083 0.000 1.207 127 R HN 0.558 nan 8.270 nan 0.000 0.463 128 F N 3.179 123.213 119.950 0.139 0.000 2.436 128 F HA 0.468 4.996 4.527 0.002 0.000 0.340 128 F C -0.838 175.082 175.800 0.200 0.000 1.113 128 F CA -0.466 57.641 58.000 0.180 0.000 1.022 128 F CB 0.943 40.074 39.000 0.218 0.000 1.128 128 F HN 0.665 nan 8.300 nan 0.000 0.466 129 N N 3.029 121.354 118.700 -0.625 0.000 2.902 129 N HA 0.912 5.654 4.740 0.002 0.000 0.268 129 N C -0.856 173.981 175.510 -1.121 0.000 1.450 129 N CA -0.551 52.032 53.050 -0.779 0.000 0.819 129 N CB 1.645 39.878 38.487 -0.424 0.000 1.540 129 N HN 0.934 nan 8.380 nan 0.000 0.545 130 G N -2.586 105.356 108.800 -1.431 0.000 2.316 130 G HA2 0.430 4.391 3.960 0.002 0.000 0.296 130 G HA3 0.430 4.391 3.960 0.002 0.000 0.296 130 G C -2.160 171.832 174.900 -1.513 0.000 1.399 130 G CA -0.904 43.395 45.100 -1.335 0.000 0.833 130 G HN 0.782 nan 8.290 nan 0.000 0.565 131 W N -1.189 119.632 121.300 -0.799 0.000 3.098 131 W HA 0.869 5.530 4.660 0.002 0.000 0.367 131 W C -1.901 174.575 176.519 -0.071 0.000 1.163 131 W CA -1.185 55.894 57.345 -0.443 0.000 1.113 131 W CB 1.461 30.773 29.460 -0.247 0.000 1.501 131 W HN 0.988 nan 8.180 nan 0.000 0.598 132 L N 1.819 123.311 121.223 0.447 0.000 2.549 132 L HA 0.575 4.916 4.340 0.002 0.000 0.259 132 L C -1.484 175.617 176.870 0.385 0.000 0.934 132 L CA -0.150 54.879 54.840 0.314 0.000 0.865 132 L CB 2.001 44.262 42.059 0.337 0.000 1.352 132 L HN 0.595 nan 8.230 nan 0.000 0.410 133 S N 4.954 120.810 115.700 0.260 0.000 2.548 133 S HA 0.814 5.285 4.470 0.002 0.000 0.286 133 S C -0.692 173.749 174.600 -0.266 0.000 1.098 133 S CA -0.602 57.566 58.200 -0.054 0.000 0.930 133 S CB 2.303 65.377 63.200 -0.210 0.000 1.070 133 S HN 0.631 nan 8.310 nan 0.000 0.480 134 M N 2.636 122.009 119.600 -0.378 0.000 2.259 134 M HA 0.510 4.991 4.480 0.002 0.000 0.304 134 M C -1.843 174.233 176.300 -0.374 0.000 1.019 134 M CA -0.321 54.828 55.300 -0.252 0.000 0.922 134 M CB 1.568 34.148 32.600 -0.033 0.000 1.600 134 M HN 0.650 nan 8.290 nan 0.000 0.433 135 Y N 0.704 121.070 120.300 0.110 0.000 2.446 135 Y HA 0.676 5.227 4.550 0.002 0.000 0.345 135 Y C -0.380 175.531 175.900 0.018 0.000 0.984 135 Y CA -1.066 57.051 58.100 0.029 0.000 1.058 135 Y CB 1.789 40.251 38.460 0.003 0.000 1.220 135 Y HN 0.413 nan 8.280 nan 0.000 0.455 136 K N 2.327 122.806 120.400 0.132 0.000 2.358 136 K HA 0.532 4.853 4.320 0.002 0.000 0.260 136 K C -1.895 174.693 176.600 -0.021 0.000 0.956 136 K CA -0.460 55.897 56.287 0.117 0.000 0.834 136 K CB 0.503 33.083 32.500 0.134 0.000 1.102 136 K HN 0.432 nan 8.250 nan 0.000 0.431 137 F N 2.134 122.136 119.950 0.086 0.000 2.397 137 F HA 0.517 5.046 4.527 0.002 0.000 0.331 137 F C 1.068 176.894 175.800 0.043 0.000 1.090 137 F CA -0.140 57.867 58.000 0.013 0.000 1.065 137 F CB 2.010 40.962 39.000 -0.080 0.000 1.184 137 F HN 0.702 nan 8.300 nan 0.000 0.499 138 A N 2.158 125.100 122.820 0.203 0.000 1.964 138 A HA 0.177 4.498 4.320 0.002 0.000 0.198 138 A C 1.215 178.869 177.584 0.117 0.000 1.599 138 A CA 0.304 52.445 52.037 0.172 0.000 0.968 138 A CB -0.259 18.896 19.000 0.258 0.000 1.029 138 A HN 0.756 nan 8.150 nan 0.000 0.508 139 N N -0.012 118.742 118.700 0.090 0.000 2.418 139 N HA 0.052 4.793 4.740 0.002 0.000 0.199 139 N C -0.213 175.317 175.510 0.034 0.000 1.044 139 N CA 0.773 53.862 53.050 0.066 0.000 0.943 139 N CB 0.310 38.847 38.487 0.083 0.000 1.154 139 N HN 0.134 nan 8.380 nan 0.000 0.467 140 D N 1.189 121.593 120.400 0.005 0.000 3.072 140 D HA 0.145 4.786 4.640 0.002 0.000 0.250 140 D C 0.909 177.194 176.300 -0.024 0.000 1.304 140 D CA 0.010 54.005 54.000 -0.008 0.000 0.861 140 D CB 0.138 40.930 40.800 -0.014 0.000 1.062 140 D HN 0.273 nan 8.370 nan 0.000 0.481 141 L N -0.152 121.069 121.223 -0.004 0.000 2.189 141 L HA -0.211 4.130 4.340 0.002 0.000 0.214 141 L C 1.841 178.723 176.870 0.020 0.000 1.097 141 L CA 0.878 55.720 54.840 0.003 0.000 0.764 141 L CB -0.233 41.840 42.059 0.024 0.000 0.900 141 L HN 0.027 nan 8.230 nan 0.000 0.436 142 N N -0.974 117.737 118.700 0.018 0.000 2.333 142 N HA -0.117 4.625 4.740 0.002 0.000 0.178 142 N C 1.962 177.478 175.510 0.009 0.000 1.018 142 N CA 1.472 54.544 53.050 0.036 0.000 0.882 142 N CB 0.064 38.572 38.487 0.035 0.000 0.984 142 N HN 0.310 nan 8.380 nan 0.000 0.434 143 T N -2.989 111.543 114.554 -0.036 0.000 2.976 143 T HA 0.031 4.382 4.350 0.002 0.000 0.257 143 T C 1.922 176.570 174.700 -0.088 0.000 1.051 143 T CA 1.169 63.208 62.100 -0.103 0.000 1.141 143 T CB -0.618 68.155 68.868 -0.158 0.000 0.881 143 T HN -0.073 nan 8.240 nan 0.000 0.461 144 T N 0.564 115.068 114.554 -0.083 0.000 2.777 144 T HA 0.211 4.562 4.350 0.002 0.000 0.266 144 T C 1.599 176.317 174.700 0.028 0.000 1.040 144 T CA 1.733 63.741 62.100 -0.152 0.000 1.141 144 T CB -1.076 67.643 68.868 -0.247 0.000 0.868 144 T HN 0.900 nan 8.240 nan 0.000 0.444 145 G N 0.068 108.910 108.800 0.071 0.000 2.143 145 G HA2 -0.247 3.715 3.960 0.002 0.000 0.248 145 G HA3 -0.247 3.715 3.960 0.002 0.000 0.248 145 G C -0.022 174.944 174.900 0.110 0.000 0.991 145 G CA 0.164 45.335 45.100 0.118 0.000 0.689 145 G HN 0.504 nan 8.290 nan 0.000 0.522 146 Y N 0.476 120.684 120.300 -0.154 0.000 2.298 146 Y HA 0.612 5.163 4.550 0.002 0.000 0.329 146 Y C 0.968 176.749 175.900 -0.199 0.000 1.293 146 Y CA -0.228 57.712 58.100 -0.267 0.000 1.388 146 Y CB 0.963 39.066 38.460 -0.596 0.000 1.309 146 Y HN 0.438 nan 8.280 nan 0.000 0.544 147 A N 0.751 123.517 122.820 -0.091 0.000 2.302 147 A HA 0.287 4.608 4.320 0.002 0.000 0.285 147 A C 0.547 178.086 177.584 -0.075 0.000 1.105 147 A CA -0.231 51.755 52.037 -0.085 0.000 0.816 147 A CB 0.076 19.019 19.000 -0.096 0.000 1.067 147 A HN 0.825 nan 8.150 nan 0.000 0.489 148 D N -0.213 120.159 120.400 -0.046 0.000 2.317 148 D HA 0.056 4.697 4.640 0.002 0.000 0.211 148 D C 0.259 176.602 176.300 0.072 0.000 0.966 148 D CA 1.340 55.366 54.000 0.043 0.000 0.876 148 D CB -0.077 40.728 40.800 0.009 0.000 0.927 148 D HN 0.275 nan 8.370 nan 0.000 0.519 149 T N -0.872 113.601 114.554 -0.135 0.000 2.923 149 T HA 0.590 4.941 4.350 0.002 0.000 0.311 149 T C -0.897 173.610 174.700 -0.322 0.000 1.183 149 T CA -1.083 60.859 62.100 -0.262 0.000 1.020 149 T CB 2.719 71.134 68.868 -0.756 0.000 1.165 149 T HN 0.353 nan 8.240 nan 0.000 0.482 150 R N 0.201 120.726 120.500 0.042 0.000 2.680 150 R HA 0.843 5.184 4.340 0.002 0.000 0.269 150 R C -2.173 174.335 176.300 0.348 0.000 1.026 150 R CA -0.771 55.454 56.100 0.209 0.000 0.889 150 R CB 1.158 31.642 30.300 0.307 0.000 1.241 150 R HN 0.409 nan 8.270 nan 0.000 0.463 151 V N 0.994 121.103 119.914 0.325 0.000 2.864 151 V HA 0.629 4.750 4.120 0.002 0.000 0.314 151 V C -0.692 175.517 176.094 0.191 0.000 1.073 151 V CA -0.697 61.734 62.300 0.218 0.000 0.956 151 V CB 1.793 33.726 31.823 0.184 0.000 1.023 151 V HN 0.902 nan 8.190 nan 0.000 0.435 152 E N 0.894 121.190 120.200 0.161 0.000 2.354 152 E HA 0.576 4.927 4.350 0.002 0.000 0.283 152 E C -1.691 174.880 176.600 -0.049 0.000 0.938 152 E CA -0.318 56.136 56.400 0.091 0.000 0.777 152 E CB 2.520 32.467 29.700 0.411 0.000 1.222 152 E HN 0.738 nan 8.360 nan 0.000 0.423 153 T N 2.464 116.769 114.554 -0.415 0.000 2.900 153 T HA 0.461 4.813 4.350 0.002 0.000 0.303 153 T C -1.822 172.415 174.700 -0.772 0.000 1.142 153 T CA -0.520 61.202 62.100 -0.631 0.000 1.007 153 T CB 1.691 70.429 68.868 -0.217 0.000 1.156 153 T HN 0.544 nan 8.240 nan 0.000 0.490 154 E N 1.456 121.064 120.200 -0.986 0.000 2.287 154 E HA 0.568 4.919 4.350 0.002 0.000 0.274 154 E C -1.711 174.576 176.600 -0.522 0.000 0.896 154 E CA -0.568 55.523 56.400 -0.516 0.000 0.788 154 E CB 1.920 31.430 29.700 -0.316 0.000 1.244 154 E HN 0.583 nan 8.360 nan 0.000 0.408 155 T N 2.365 116.828 114.554 -0.152 0.000 3.193 155 T HA 0.737 5.088 4.350 0.002 0.000 0.332 155 T C -0.701 174.074 174.700 0.124 0.000 1.208 155 T CA 0.332 62.374 62.100 -0.095 0.000 1.080 155 T CB 1.178 70.127 68.868 0.135 0.000 1.180 155 T HN 0.745 nan 8.240 nan 0.000 0.469 156 G N 2.818 111.651 108.800 0.056 0.000 2.474 156 G HA2 0.532 4.493 3.960 0.002 0.000 0.234 156 G HA3 0.532 4.493 3.960 0.002 0.000 0.234 156 G C -2.416 172.632 174.900 0.248 0.000 1.204 156 G CA -0.583 44.666 45.100 0.247 0.000 0.939 156 G HN 0.732 nan 8.290 nan 0.000 0.491 157 L N 0.636 121.997 121.223 0.230 0.000 2.362 157 L HA 0.712 5.053 4.340 0.002 0.000 0.271 157 L C -0.157 176.810 176.870 0.163 0.000 1.002 157 L CA -0.685 54.291 54.840 0.226 0.000 0.818 157 L CB 1.943 44.138 42.059 0.227 0.000 1.298 157 L HN 0.700 nan 8.230 nan 0.000 0.420 158 Q N 2.268 122.152 119.800 0.140 0.000 2.310 158 Q HA 0.341 4.682 4.340 0.002 0.000 0.270 158 Q C -2.040 174.031 176.000 0.118 0.000 1.025 158 Q CA -0.613 55.256 55.803 0.110 0.000 0.772 158 Q CB 1.745 30.505 28.738 0.037 0.000 1.253 158 Q HN 0.618 nan 8.270 nan 0.000 0.450 159 Y N 2.228 122.513 120.300 -0.026 0.000 2.335 159 Y HA 0.380 4.931 4.550 0.002 0.000 0.338 159 Y C -0.854 174.921 175.900 -0.210 0.000 0.977 159 Y CA -0.367 57.632 58.100 -0.170 0.000 1.114 159 Y CB 1.868 40.141 38.460 -0.312 0.000 1.182 159 Y HN 0.487 nan 8.280 nan 0.000 0.463 160 T N 7.938 122.059 114.554 -0.722 0.000 2.753 160 T HA 0.187 4.538 4.350 0.002 0.000 0.297 160 T C 0.602 174.996 174.700 -0.510 0.000 0.981 160 T CA -0.191 61.668 62.100 -0.401 0.000 0.956 160 T CB 0.166 68.896 68.868 -0.229 0.000 0.936 160 T HN 0.595 nan 8.240 nan 0.000 0.463 161 F N 2.275 122.201 119.950 -0.041 0.000 2.149 161 F HA 0.110 4.638 4.527 0.002 0.000 0.294 161 F C 1.781 177.593 175.800 0.020 0.000 1.095 161 F CA 0.440 58.479 58.000 0.065 0.000 1.276 161 F CB 0.163 39.256 39.000 0.155 0.000 1.023 161 F HN 0.610 nan 8.300 nan 0.000 0.480 162 N N -1.097 117.731 118.700 0.214 0.000 3.575 162 N HA 0.061 4.802 4.740 0.002 0.000 0.343 162 N C -0.172 175.389 175.510 0.085 0.000 1.574 162 N CA -0.429 52.689 53.050 0.113 0.000 0.832 162 N CB 0.626 39.184 38.487 0.118 0.000 2.151 162 N HN -0.183 nan 8.380 nan 0.000 0.552 163 E N -0.020 120.218 120.200 0.064 0.000 2.427 163 E HA 0.078 4.429 4.350 0.002 0.000 0.196 163 E C 0.838 177.475 176.600 0.062 0.000 1.028 163 E CA 1.251 57.680 56.400 0.048 0.000 0.864 163 E CB -0.133 29.588 29.700 0.035 0.000 0.813 163 E HN 0.523 nan 8.360 nan 0.000 0.514 164 T N -0.519 114.083 114.554 0.080 0.000 3.034 164 T HA 0.200 4.551 4.350 0.002 0.000 0.248 164 T C 0.324 175.087 174.700 0.105 0.000 1.040 164 T CA 0.098 62.248 62.100 0.083 0.000 1.107 164 T CB 0.551 69.461 68.868 0.070 0.000 0.932 164 T HN -0.109 nan 8.240 nan 0.000 0.474 165 V N 1.340 121.337 119.914 0.139 0.000 2.656 165 V HA 0.865 4.986 4.120 0.002 0.000 0.307 165 V C -0.869 175.412 176.094 0.312 0.000 1.051 165 V CA -0.978 61.429 62.300 0.178 0.000 0.893 165 V CB 1.610 33.493 31.823 0.099 0.000 0.999 165 V HN 0.381 nan 8.190 nan 0.000 0.426 166 A N 3.983 126.994 122.820 0.320 0.000 2.587 166 A HA 0.953 5.274 4.320 0.002 0.000 0.293 166 A C -1.847 175.975 177.584 0.398 0.000 1.087 166 A CA -0.561 51.700 52.037 0.374 0.000 0.692 166 A CB 1.929 21.036 19.000 0.179 0.000 1.291 166 A HN 0.899 nan 8.150 nan 0.000 0.407 167 L N 0.672 122.162 121.223 0.444 0.000 2.362 167 L HA 0.790 5.131 4.340 0.002 0.000 0.271 167 L C -0.463 176.574 176.870 0.279 0.000 1.002 167 L CA -0.221 54.853 54.840 0.390 0.000 0.818 167 L CB 1.637 44.001 42.059 0.508 0.000 1.298 167 L HN 0.728 nan 8.230 nan 0.000 0.420 168 R N 4.228 124.894 120.500 0.276 0.000 2.513 168 R HA 0.680 5.021 4.340 0.002 0.000 0.301 168 R C -1.383 175.098 176.300 0.301 0.000 0.968 168 R CA -0.878 55.365 56.100 0.239 0.000 0.872 168 R CB 2.103 32.501 30.300 0.165 0.000 1.177 168 R HN 0.564 nan 8.270 nan 0.000 0.444 169 V N 0.510 120.567 119.914 0.238 0.000 2.459 169 V HA 0.615 4.737 4.120 0.002 0.000 0.295 169 V C -0.641 175.587 176.094 0.224 0.000 1.029 169 V CA -0.803 61.635 62.300 0.230 0.000 0.874 169 V CB 1.819 33.754 31.823 0.185 0.000 0.985 169 V HN 0.650 nan 8.190 nan 0.000 0.438 170 N N 2.848 121.691 118.700 0.239 0.000 2.240 170 N HA 0.380 5.121 4.740 0.002 0.000 0.302 170 N C -1.514 174.140 175.510 0.239 0.000 1.106 170 N CA -0.391 52.790 53.050 0.218 0.000 0.778 170 N CB 2.471 41.069 38.487 0.185 0.000 1.431 170 N HN 0.966 nan 8.380 nan 0.000 0.479 171 Y N 1.474 121.844 120.300 0.118 0.000 2.316 171 Y HA 0.310 4.861 4.550 0.002 0.000 0.331 171 Y C -0.978 174.985 175.900 0.106 0.000 1.083 171 Y CA -0.387 57.778 58.100 0.107 0.000 1.206 171 Y CB 0.503 39.016 38.460 0.088 0.000 1.195 171 Y HN 0.521 nan 8.280 nan 0.000 0.497 172 Y N 7.300 127.202 120.300 -0.663 0.000 2.393 172 Y HA 0.635 5.186 4.550 0.002 0.000 0.341 172 Y C -1.994 173.503 175.900 -0.672 0.000 0.988 172 Y CA -1.219 56.566 58.100 -0.525 0.000 1.078 172 Y CB 1.392 39.714 38.460 -0.231 0.000 1.203 172 Y HN 0.760 nan 8.280 nan 0.000 0.453 173 L N 5.608 126.181 121.223 -1.084 0.000 2.455 173 L HA 0.565 4.906 4.340 0.002 0.000 0.264 173 L C -1.653 174.753 176.870 -0.773 0.000 0.968 173 L CA -0.400 53.997 54.840 -0.738 0.000 0.827 173 L CB 2.024 43.874 42.059 -0.349 0.000 1.317 173 L HN 0.793 nan 8.230 nan 0.000 0.407 174 E N 4.439 124.395 120.200 -0.408 0.000 2.234 174 E HA 0.492 4.843 4.350 0.002 0.000 0.266 174 E C -1.462 175.053 176.600 -0.142 0.000 0.877 174 E CA -0.844 55.493 56.400 -0.105 0.000 0.758 174 E CB 1.598 31.432 29.700 0.223 0.000 1.170 174 E HN 0.482 nan 8.360 nan 0.000 0.415 175 R N 2.192 122.561 120.500 -0.218 0.000 2.502 175 R HA 0.426 4.767 4.340 0.002 0.000 0.300 175 R C -0.747 175.268 176.300 -0.475 0.000 0.984 175 R CA -0.685 55.154 56.100 -0.434 0.000 0.882 175 R CB 2.067 32.270 30.300 -0.161 0.000 1.180 175 R HN 0.622 nan 8.270 nan 0.000 0.444 176 G N 3.461 111.589 108.800 -1.119 0.000 2.368 176 G HA2 0.642 4.603 3.960 0.002 0.000 0.320 176 G HA3 0.642 4.603 3.960 0.002 0.000 0.320 176 G C -0.870 173.942 174.900 -0.146 0.000 1.158 176 G CA -0.318 44.434 45.100 -0.581 0.000 0.912 176 G HN 0.428 nan 8.290 nan 0.000 0.456 177 F N -0.358 119.484 119.950 -0.179 0.000 2.668 177 F HA 0.546 5.074 4.527 0.002 0.000 0.309 177 F C -1.080 174.694 175.800 -0.044 0.000 1.117 177 F CA -1.942 55.998 58.000 -0.101 0.000 0.951 177 F CB 1.278 40.232 39.000 -0.077 0.000 1.323 177 F HN 0.235 nan 8.300 nan 0.000 0.451 178 N N 2.928 121.633 118.700 0.008 0.000 2.437 178 N HA 0.312 5.053 4.740 0.002 0.000 0.259 178 N C 0.243 175.772 175.510 0.032 0.000 0.983 178 N CA -0.374 52.642 53.050 -0.057 0.000 0.937 178 N CB 1.939 40.390 38.487 -0.060 0.000 1.122 178 N HN 0.827 nan 8.380 nan 0.000 0.499 179 M N -0.247 119.347 119.600 -0.010 0.000 2.562 179 M HA -0.040 4.441 4.480 0.002 0.000 0.257 179 M C 0.224 176.543 176.300 0.031 0.000 1.099 179 M CA 0.823 56.160 55.300 0.061 0.000 1.099 179 M CB 0.063 32.698 32.600 0.058 0.000 1.427 179 M HN 0.287 nan 8.290 nan 0.000 0.489 180 D N 0.439 120.841 120.400 0.004 0.000 2.373 180 D HA 0.062 4.703 4.640 0.002 0.000 0.227 180 D C -0.253 176.039 176.300 -0.013 0.000 1.091 180 D CA -0.083 53.916 54.000 -0.001 0.000 0.840 180 D CB 1.057 41.855 40.800 -0.004 0.000 1.060 180 D HN -0.060 nan 8.370 nan 0.000 0.502 181 D N 1.515 121.909 120.400 -0.010 0.000 2.378 181 D HA -0.116 4.526 4.640 0.002 0.000 0.227 181 D C 1.556 177.834 176.300 -0.036 0.000 1.012 181 D CA 0.638 54.623 54.000 -0.025 0.000 0.905 181 D CB 0.268 41.058 40.800 -0.016 0.000 0.895 181 D HN 0.342 nan 8.370 nan 0.000 0.532 182 S N -1.164 114.521 115.700 -0.024 0.000 2.603 182 S HA 0.037 4.508 4.470 0.002 0.000 0.229 182 S C 0.727 175.302 174.600 -0.041 0.000 0.972 182 S CA -0.202 57.987 58.200 -0.018 0.000 0.935 182 S CB 0.062 63.263 63.200 0.001 0.000 0.769 182 S HN 0.126 nan 8.310 nan 0.000 0.536 183 R N -0.580 119.869 120.500 -0.084 0.000 2.905 183 R HA 0.697 5.038 4.340 0.002 0.000 0.260 183 R C -0.222 175.931 176.300 -0.244 0.000 1.086 183 R CA -0.918 55.085 56.100 -0.162 0.000 0.978 183 R CB 0.741 30.979 30.300 -0.103 0.000 1.215 183 R HN 0.056 nan 8.270 nan 0.000 0.480 184 N N -0.810 117.648 118.700 -0.404 0.000 2.457 184 N HA -0.152 4.589 4.740 0.002 0.000 0.236 184 N C -0.952 174.009 175.510 -0.915 0.000 1.658 184 N CA 0.164 52.679 53.050 -0.890 0.000 3.296 184 N CB -0.956 36.858 38.487 -1.123 0.000 1.510 184 N HN 0.585 nan 8.380 nan 0.000 1.132 185 N N 1.490 119.962 118.700 -0.381 0.000 2.492 185 N HA 0.363 5.104 4.740 0.002 0.000 0.262 185 N C 0.877 176.376 175.510 -0.018 0.000 1.202 185 N CA 1.125 54.147 53.050 -0.047 0.000 0.926 185 N CB 0.383 38.949 38.487 0.133 0.000 1.078 185 N HN 0.583 nan 8.380 nan 0.000 0.454 186 G N 0.962 109.843 108.800 0.135 0.000 2.249 186 G HA2 -0.315 3.646 3.960 0.002 0.000 0.273 186 G HA3 -0.315 3.646 3.960 0.002 0.000 0.273 186 G C -0.248 174.684 174.900 0.054 0.000 1.036 186 G CA 0.097 45.322 45.100 0.209 0.000 0.824 186 G HN 0.638 nan 8.290 nan 0.000 0.504 187 E N -0.987 119.182 120.200 -0.052 0.000 2.373 187 E HA 0.658 5.009 4.350 0.002 0.000 0.263 187 E C 0.193 176.696 176.600 -0.162 0.000 1.073 187 E CA 0.143 56.508 56.400 -0.058 0.000 0.894 187 E CB 0.647 30.376 29.700 0.050 0.000 1.008 187 E HN 0.881 nan 8.360 nan 0.000 0.420 188 F N -1.344 118.303 119.950 -0.504 0.000 2.744 188 F HA 0.552 5.080 4.527 0.002 0.000 0.311 188 F C -1.368 173.761 175.800 -1.118 0.000 1.144 188 F CA -0.888 56.548 58.000 -0.940 0.000 0.938 188 F CB 1.411 40.041 39.000 -0.617 0.000 1.292 188 F HN 0.300 nan 8.300 nan 0.000 0.444 189 S N 1.274 116.199 115.700 -1.292 0.000 2.603 189 S HA 0.701 5.172 4.470 0.002 0.000 0.274 189 S C -1.697 172.631 174.600 -0.455 0.000 1.168 189 S CA -0.248 57.424 58.200 -0.880 0.000 0.963 189 S CB 1.791 64.411 63.200 -0.967 0.000 1.078 189 S HN 0.928 nan 8.310 nan 0.000 0.477 190 T N 4.913 119.381 114.554 -0.143 0.000 2.812 190 T HA 0.556 4.908 4.350 0.002 0.000 0.282 190 T C -1.135 173.533 174.700 -0.054 0.000 0.990 190 T CA -0.521 61.555 62.100 -0.039 0.000 0.960 190 T CB 1.426 70.368 68.868 0.123 0.000 0.948 190 T HN 0.687 nan 8.240 nan 0.000 0.438 191 Q N 2.235 122.014 119.800 -0.035 0.000 2.347 191 Q HA 0.629 4.970 4.340 0.002 0.000 0.271 191 Q C -1.008 174.985 176.000 -0.010 0.000 1.064 191 Q CA -0.919 54.843 55.803 -0.068 0.000 0.800 191 Q CB 2.874 31.618 28.738 0.009 0.000 1.304 191 Q HN 0.586 nan 8.270 nan 0.000 0.438 192 E N 1.332 121.499 120.200 -0.056 0.000 2.390 192 E HA 0.419 4.770 4.350 0.002 0.000 0.277 192 E C -1.384 175.222 176.600 0.010 0.000 0.939 192 E CA -0.901 55.515 56.400 0.026 0.000 0.769 192 E CB 2.607 32.343 29.700 0.061 0.000 1.251 192 E HN 0.564 nan 8.360 nan 0.000 0.450 193 I N -0.195 120.422 120.570 0.079 0.000 2.359 193 I HA 0.417 4.588 4.170 0.002 0.000 0.294 193 I C -0.875 175.280 176.117 0.063 0.000 0.987 193 I CA -0.152 61.213 61.300 0.109 0.000 1.225 193 I CB 0.676 38.765 38.000 0.149 0.000 1.366 193 I HN 0.356 nan 8.210 nan 0.000 0.466 194 R N 6.181 126.719 120.500 0.063 0.000 2.562 194 R HA 0.868 5.209 4.340 0.002 0.000 0.298 194 R C -1.038 175.253 176.300 -0.014 0.000 0.961 194 R CA -1.030 55.045 56.100 -0.042 0.000 0.881 194 R CB 1.859 32.121 30.300 -0.063 0.000 1.159 194 R HN 0.810 nan 8.270 nan 0.000 0.450 195 A N 2.867 125.593 122.820 -0.156 0.000 2.386 195 A HA 0.717 5.038 4.320 0.002 0.000 0.311 195 A C -1.601 175.910 177.584 -0.121 0.000 1.068 195 A CA -0.663 51.385 52.037 0.017 0.000 0.743 195 A CB 1.034 20.084 19.000 0.084 0.000 1.258 195 A HN 0.638 nan 8.150 nan 0.000 0.429 196 Y N 0.480 120.873 120.300 0.155 0.000 2.462 196 Y HA 0.617 5.169 4.550 0.002 0.000 0.346 196 Y C -0.384 175.623 175.900 0.178 0.000 0.976 196 Y CA -1.030 57.179 58.100 0.181 0.000 1.044 196 Y CB 2.182 40.712 38.460 0.117 0.000 1.230 196 Y HN 0.509 nan 8.280 nan 0.000 0.455 197 L N 6.071 127.491 121.223 0.329 0.000 2.502 197 L HA 0.556 4.898 4.340 0.002 0.000 0.247 197 L C -2.750 174.267 176.870 0.246 0.000 1.180 197 L CA -2.159 52.835 54.840 0.258 0.000 0.956 197 L CB 0.593 42.765 42.059 0.189 0.000 1.282 197 L HN 0.274 nan 8.230 nan 0.000 0.470 198 P HA 0.162 nan 4.420 nan 0.000 0.271 198 P C -1.059 176.349 177.300 0.180 0.000 1.220 198 P CA 0.278 63.504 63.100 0.210 0.000 0.768 198 P CB 0.822 32.616 31.700 0.157 0.000 0.848 199 L N 3.083 124.413 121.223 0.178 0.000 2.365 199 L HA 0.526 4.867 4.340 0.002 0.000 0.273 199 L C 0.177 177.131 176.870 0.140 0.000 1.000 199 L CA -0.356 54.572 54.840 0.147 0.000 0.819 199 L CB 2.196 44.338 42.059 0.140 0.000 1.284 199 L HN 0.214 nan 8.230 nan 0.000 0.418 200 T N 4.486 119.108 114.554 0.113 0.000 2.864 200 T HA 0.477 4.828 4.350 0.002 0.000 0.299 200 T C -0.856 173.899 174.700 0.092 0.000 1.011 200 T CA -0.319 61.838 62.100 0.095 0.000 0.975 200 T CB 1.244 70.154 68.868 0.070 0.000 0.962 200 T HN 0.171 nan 8.240 nan 0.000 0.448 201 L N 3.671 124.964 121.223 0.117 0.000 2.471 201 L HA 0.557 4.898 4.340 0.002 0.000 0.263 201 L C 0.974 177.932 176.870 0.147 0.000 0.985 201 L CA 0.725 55.639 54.840 0.123 0.000 0.868 201 L CB 0.251 42.387 42.059 0.128 0.000 1.203 201 L HN 0.938 nan 8.230 nan 0.000 0.429 202 G N 5.495 114.337 108.800 0.069 0.000 2.596 202 G HA2 -0.402 3.559 3.960 0.002 0.000 0.304 202 G HA3 -0.402 3.559 3.960 0.002 0.000 0.304 202 G C 0.779 175.620 174.900 -0.099 0.000 1.189 202 G CA 0.623 45.731 45.100 0.013 0.000 0.986 202 G HN 0.576 nan 8.290 nan 0.000 0.548 203 N N 1.766 120.305 118.700 -0.267 0.000 2.398 203 N HA 0.140 4.881 4.740 0.002 0.000 0.188 203 N C 0.310 175.389 175.510 -0.719 0.000 1.122 203 N CA 0.633 53.306 53.050 -0.629 0.000 0.866 203 N CB -0.026 37.826 38.487 -1.058 0.000 0.970 203 N HN 0.664 nan 8.380 nan 0.000 0.462 204 H N -0.799 118.193 119.070 -0.129 0.000 2.458 204 H HA 0.448 5.006 4.556 0.002 0.000 0.330 204 H C -0.293 175.013 175.328 -0.036 0.000 1.111 204 H CA -0.337 55.687 56.048 -0.039 0.000 1.245 204 H CB 1.135 30.997 29.762 0.165 0.000 1.456 204 H HN -0.171 nan 8.280 nan 0.000 0.488 205 S N 2.425 118.135 115.700 0.016 0.000 2.605 205 S HA 0.406 4.877 4.470 0.002 0.000 0.308 205 S C -0.929 173.759 174.600 0.146 0.000 1.113 205 S CA -0.830 57.432 58.200 0.103 0.000 1.049 205 S CB 1.578 64.857 63.200 0.131 0.000 1.001 205 S HN 0.458 nan 8.310 nan 0.000 0.480 206 V N 3.029 123.096 119.914 0.254 0.000 2.483 206 V HA 0.854 4.975 4.120 0.002 0.000 0.297 206 V C -0.645 175.643 176.094 0.324 0.000 1.027 206 V CA -0.061 62.429 62.300 0.318 0.000 0.855 206 V CB 1.651 33.663 31.823 0.316 0.000 0.995 206 V HN 0.956 nan 8.190 nan 0.000 0.424 207 T N 7.638 122.447 114.554 0.424 0.000 2.906 207 T HA 0.636 4.987 4.350 0.002 0.000 0.302 207 T C -3.058 171.894 174.700 0.420 0.000 1.002 207 T CA -1.820 60.528 62.100 0.413 0.000 0.988 207 T CB 1.808 70.932 68.868 0.426 0.000 0.972 207 T HN 0.603 nan 8.240 nan 0.000 0.447 208 P HA 0.329 nan 4.420 nan 0.000 0.276 208 P C -1.304 176.132 177.300 0.228 0.000 1.235 208 P CA -0.075 63.131 63.100 0.178 0.000 0.772 208 P CB -0.052 31.724 31.700 0.127 0.000 0.871 209 Y N -0.875 119.484 120.300 0.099 0.000 2.615 209 Y HA 0.872 5.423 4.550 0.002 0.000 0.341 209 Y C -0.798 175.072 175.900 -0.052 0.000 1.089 209 Y CA -1.173 56.898 58.100 -0.047 0.000 1.049 209 Y CB 1.320 39.671 38.460 -0.182 0.000 1.296 209 Y HN 0.376 nan 8.280 nan 0.000 0.470 210 T N 1.524 116.120 114.554 0.070 0.000 2.923 210 T HA 0.574 4.925 4.350 0.002 0.000 0.311 210 T C -1.713 173.007 174.700 0.035 0.000 1.183 210 T CA -1.006 61.133 62.100 0.065 0.000 1.020 210 T CB 1.106 70.007 68.868 0.055 0.000 1.165 210 T HN 0.826 nan 8.240 nan 0.000 0.482 211 R N 3.774 124.315 120.500 0.069 0.000 2.387 211 R HA 0.611 4.952 4.340 0.002 0.000 0.314 211 R C -0.824 175.517 176.300 0.067 0.000 0.958 211 R CA -0.816 55.300 56.100 0.027 0.000 0.846 211 R CB 1.539 31.839 30.300 -0.001 0.000 1.147 211 R HN 0.523 nan 8.270 nan 0.000 0.447 212 I N 1.419 122.025 120.570 0.060 0.000 2.339 212 I HA 0.232 4.403 4.170 0.002 0.000 0.290 212 I C 0.915 177.080 176.117 0.080 0.000 0.994 212 I CA -0.460 60.885 61.300 0.074 0.000 1.191 212 I CB 1.953 39.993 38.000 0.066 0.000 1.343 212 I HN 0.681 nan 8.210 nan 0.000 0.458 213 G N 5.197 114.054 108.800 0.095 0.000 2.380 213 G HA2 0.265 4.226 3.960 0.002 0.000 0.242 213 G HA3 0.265 4.226 3.960 0.002 0.000 0.242 213 G C 0.373 175.321 174.900 0.080 0.000 1.298 213 G CA -0.146 45.008 45.100 0.090 0.000 0.878 213 G HN 0.451 nan 8.290 nan 0.000 0.542 214 L N 0.985 122.253 121.223 0.076 0.000 2.453 214 L HA 0.421 4.762 4.340 0.002 0.000 0.190 214 L C 0.574 177.492 176.870 0.081 0.000 1.093 214 L CA 1.118 56.011 54.840 0.088 0.000 0.834 214 L CB -0.222 41.909 42.059 0.120 0.000 1.090 214 L HN 0.702 nan 8.230 nan 0.000 0.489 215 D N -1.221 119.222 120.400 0.070 0.000 2.836 215 D HA 0.472 5.113 4.640 0.002 0.000 0.215 215 D C -0.985 175.341 176.300 0.044 0.000 1.255 215 D CA -0.445 53.603 54.000 0.080 0.000 0.822 215 D CB 1.500 42.367 40.800 0.112 0.000 1.656 215 D HN -0.001 nan 8.370 nan 0.000 0.511 216 R N 3.769 124.306 120.500 0.061 0.000 2.563 216 R HA 0.552 4.893 4.340 0.002 0.000 0.262 216 R C -1.645 174.710 176.300 0.093 0.000 1.128 216 R CA -0.694 55.384 56.100 -0.037 0.000 0.969 216 R CB 0.900 31.119 30.300 -0.135 0.000 1.251 216 R HN 0.566 nan 8.270 nan 0.000 0.442 217 W N 1.625 122.927 121.300 0.003 0.000 3.074 217 W HA 0.677 5.338 4.660 0.002 0.000 0.332 217 W C -1.654 174.861 176.519 -0.006 0.000 1.253 217 W CA -0.851 56.467 57.345 -0.046 0.000 1.180 217 W CB 1.186 30.584 29.460 -0.102 0.000 1.445 217 W HN 0.701 nan 8.180 nan 0.000 0.573 218 S N -0.152 115.738 115.700 0.317 0.000 2.661 218 S HA 0.536 5.008 4.470 0.002 0.000 0.285 218 S C -1.234 173.360 174.600 -0.009 0.000 1.138 218 S CA -0.890 57.249 58.200 -0.102 0.000 0.855 218 S CB 2.487 65.535 63.200 -0.253 0.000 1.136 218 S HN 0.627 nan 8.310 nan 0.000 0.484 219 N N -0.133 118.358 118.700 -0.348 0.000 2.639 219 N HA 0.192 4.933 4.740 0.002 0.000 0.265 219 N C -0.630 174.908 175.510 0.046 0.000 1.689 219 N CA -0.374 52.645 53.050 -0.050 0.000 0.813 219 N CB 0.404 38.964 38.487 0.121 0.000 1.353 219 N HN 0.809 nan 8.380 nan 0.000 0.510 220 W N 0.236 121.699 121.300 0.271 0.000 2.465 220 W HA -0.038 4.623 4.660 0.001 0.000 0.268 220 W C 1.417 178.042 176.519 0.176 0.000 1.242 220 W CA 0.200 57.681 57.345 0.226 0.000 1.248 220 W CB 0.048 29.585 29.460 0.128 0.000 1.118 220 W HN 0.349 nan 8.180 nan 0.000 0.587 221 D N 0.120 120.696 120.400 0.292 0.000 2.427 221 D HA -0.101 4.540 4.640 0.002 0.000 0.224 221 D C 1.577 177.872 176.300 -0.008 0.000 1.157 221 D CA -0.417 53.641 54.000 0.097 0.000 0.828 221 D CB -1.634 39.223 40.800 0.095 0.000 0.974 221 D HN 0.431 nan 8.370 nan 0.000 0.498 222 W N 0.678 122.021 121.300 0.072 0.000 2.331 222 W HA -0.252 4.409 4.660 0.002 0.000 0.291 222 W C 1.236 177.774 176.519 0.032 0.000 1.214 222 W CA 0.907 58.275 57.345 0.038 0.000 1.228 222 W CB -0.915 28.564 29.460 0.032 0.000 1.135 222 W HN 0.145 nan 8.180 nan 0.000 0.537 223 Q N 1.079 120.232 119.800 -1.079 0.000 2.230 223 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 223 Q C 1.585 177.350 176.000 -0.392 0.000 0.963 223 Q CA 2.207 57.380 55.803 -1.050 0.000 0.866 223 Q CB -0.363 27.631 28.738 -1.240 0.000 0.931 223 Q HN 0.232 nan 8.270 nan 0.000 0.452 224 D N -0.912 119.333 120.400 -0.258 0.000 2.423 224 D HA 0.036 4.677 4.640 0.002 0.000 0.212 224 D C -0.400 175.871 176.300 -0.047 0.000 1.060 224 D CA 0.424 54.353 54.000 -0.119 0.000 0.872 224 D CB 0.462 41.204 40.800 -0.098 0.000 1.012 224 D HN 0.231 nan 8.370 nan 0.000 0.503 225 D N 0.673 121.060 120.400 -0.021 0.000 2.346 225 D HA 0.146 4.787 4.640 0.002 0.000 0.255 225 D C 0.523 176.868 176.300 0.075 0.000 1.276 225 D CA -0.340 53.675 54.000 0.025 0.000 0.941 225 D CB 0.713 41.529 40.800 0.027 0.000 1.199 225 D HN -0.151 nan 8.370 nan 0.000 0.537 226 I N 1.645 122.267 120.570 0.087 0.000 2.676 226 I HA 0.030 4.201 4.170 0.002 0.000 0.259 226 I C 0.514 176.672 176.117 0.068 0.000 1.194 226 I CA 0.589 61.973 61.300 0.140 0.000 1.473 226 I CB 0.143 38.222 38.000 0.132 0.000 1.096 226 I HN 0.416 nan 8.210 nan 0.000 0.443 227 E N 1.267 121.478 120.200 0.018 0.000 2.373 227 E HA 0.132 4.484 4.350 0.002 0.000 0.263 227 E C -0.146 176.427 176.600 -0.046 0.000 1.073 227 E CA -0.397 55.977 56.400 -0.042 0.000 0.894 227 E CB 0.860 30.528 29.700 -0.053 0.000 1.008 227 E HN 0.215 nan 8.360 nan 0.000 0.420 228 R N 1.672 122.090 120.500 -0.137 0.000 2.490 228 R HA 0.076 4.418 4.340 0.002 0.000 0.278 228 R C -0.329 175.927 176.300 -0.073 0.000 1.069 228 R CA -0.259 55.760 56.100 -0.134 0.000 1.080 228 R CB 0.578 30.600 30.300 -0.462 0.000 1.030 228 R HN 0.345 nan 8.270 nan 0.000 0.491 229 E N 1.223 121.422 120.200 -0.003 0.000 2.175 229 E HA 0.353 4.705 4.350 0.002 0.000 0.278 229 E C 0.010 176.479 176.600 -0.218 0.000 0.969 229 E CA -0.708 55.650 56.400 -0.070 0.000 0.796 229 E CB 1.687 31.386 29.700 -0.002 0.000 1.104 229 E HN 0.718 nan 8.360 nan 0.000 0.395 230 G N 2.157 110.801 108.800 -0.260 0.000 2.437 230 G HA2 0.549 4.510 3.960 0.002 0.000 0.319 230 G HA3 0.549 4.510 3.960 0.002 0.000 0.319 230 G C -0.572 174.043 174.900 -0.475 0.000 1.158 230 G CA -0.361 44.583 45.100 -0.259 0.000 0.899 230 G HN 0.459 nan 8.290 nan 0.000 0.502 231 H N -0.461 118.665 119.070 0.093 0.000 3.008 231 H HA 0.438 4.995 4.556 0.002 0.000 0.354 231 H C -1.548 173.793 175.328 0.022 0.000 1.252 231 H CA -0.644 55.437 56.048 0.055 0.000 1.117 231 H CB 2.538 32.206 29.762 -0.157 0.000 1.857 231 H HN 0.451 nan 8.280 nan 0.000 0.547 232 D N 0.811 121.380 120.400 0.281 0.000 2.620 232 D HA 0.360 5.001 4.640 0.002 0.000 0.252 232 D C -1.079 175.551 176.300 0.550 0.000 1.207 232 D CA -0.187 53.968 54.000 0.259 0.000 0.884 232 D CB 1.212 42.124 40.800 0.187 0.000 1.262 232 D HN 0.090 nan 8.370 nan 0.000 0.552 233 F N 1.846 121.818 119.950 0.037 0.000 2.507 233 F HA 0.511 5.039 4.527 0.002 0.000 0.325 233 F C 0.186 176.018 175.800 0.055 0.000 1.116 233 F CA -1.036 56.972 58.000 0.013 0.000 0.930 233 F CB 1.508 40.474 39.000 -0.057 0.000 1.146 233 F HN 0.142 nan 8.300 nan 0.000 0.447 234 N N 2.478 121.349 118.700 0.284 0.000 2.249 234 N HA 0.463 5.204 4.740 0.002 0.000 0.296 234 N C -1.212 174.512 175.510 0.357 0.000 1.051 234 N CA -0.693 52.516 53.050 0.264 0.000 0.815 234 N CB 3.451 42.047 38.487 0.182 0.000 1.487 234 N HN 0.579 nan 8.380 nan 0.000 0.475 235 R N 1.043 121.701 120.500 0.263 0.000 2.686 235 R HA 0.606 4.948 4.340 0.002 0.000 0.286 235 R C -1.101 175.339 176.300 0.233 0.000 0.969 235 R CA -0.706 55.524 56.100 0.215 0.000 0.898 235 R CB 1.572 31.938 30.300 0.111 0.000 1.183 235 R HN 0.414 nan 8.270 nan 0.000 0.456 236 V N 0.148 120.194 119.914 0.220 0.000 2.914 236 V HA 1.032 5.153 4.120 0.002 0.000 0.314 236 V C -0.457 175.538 176.094 -0.165 0.000 1.084 236 V CA -0.273 62.065 62.300 0.063 0.000 0.963 236 V CB 1.757 33.698 31.823 0.197 0.000 1.025 236 V HN 0.910 nan 8.190 nan 0.000 0.432 237 G N 1.644 110.104 108.800 -0.568 0.000 2.649 237 G HA2 0.679 4.641 3.960 0.002 0.000 0.290 237 G HA3 0.679 4.641 3.960 0.002 0.000 0.290 237 G C -2.260 172.277 174.900 -0.605 0.000 1.426 237 G CA -0.689 44.008 45.100 -0.672 0.000 0.794 237 G HN 1.354 nan 8.290 nan 0.000 0.483 238 L N 0.090 121.250 121.223 -0.104 0.000 2.438 238 L HA 0.824 5.165 4.340 0.002 0.000 0.270 238 L C -1.685 175.433 176.870 0.413 0.000 0.972 238 L CA -0.840 54.091 54.840 0.151 0.000 0.831 238 L CB 1.849 44.003 42.059 0.158 0.000 1.273 238 L HN 0.545 nan 8.230 nan 0.000 0.405 239 F N 5.255 125.430 119.950 0.375 0.000 2.443 239 F HA 0.578 5.106 4.527 0.002 0.000 0.335 239 F C -1.564 174.451 175.800 0.357 0.000 1.104 239 F CA -0.408 57.823 58.000 0.385 0.000 1.013 239 F CB 1.219 40.452 39.000 0.388 0.000 1.136 239 F HN 0.532 nan 8.300 nan 0.000 0.470 240 Y N 4.469 124.386 120.300 -0.639 0.000 2.421 240 Y HA 0.699 5.250 4.550 0.002 0.000 0.339 240 Y C -0.732 174.763 175.900 -0.675 0.000 0.996 240 Y CA -0.719 57.118 58.100 -0.439 0.000 1.046 240 Y CB 1.843 40.223 38.460 -0.134 0.000 1.226 240 Y HN 0.819 nan 8.280 nan 0.000 0.445 241 G N 3.542 111.731 108.800 -1.019 0.000 2.619 241 G HA2 0.496 4.457 3.960 0.002 0.000 0.296 241 G HA3 0.496 4.457 3.960 0.002 0.000 0.296 241 G C -2.750 171.727 174.900 -0.705 0.000 1.334 241 G CA -0.841 43.850 45.100 -0.682 0.000 0.934 241 G HN 0.654 nan 8.290 nan 0.000 0.476 242 Y N 0.631 120.634 120.300 -0.496 0.000 2.441 242 Y HA 0.526 5.077 4.550 0.002 0.000 0.334 242 Y C -1.671 174.041 175.900 -0.312 0.000 1.061 242 Y CA -0.948 56.865 58.100 -0.478 0.000 1.032 242 Y CB 2.519 40.704 38.460 -0.457 0.000 1.266 242 Y HN 0.591 nan 8.280 nan 0.000 0.441 243 D N 3.825 123.717 120.400 -0.847 0.000 2.256 243 D HA 0.264 4.906 4.640 0.002 0.000 0.246 243 D C -0.830 175.101 176.300 -0.615 0.000 1.042 243 D CA -0.246 53.480 54.000 -0.455 0.000 0.841 243 D CB 0.950 41.553 40.800 -0.328 0.000 1.223 243 D HN 0.488 nan 8.370 nan 0.000 0.470 244 F N 1.145 121.019 119.950 -0.127 0.000 2.647 244 F HA 0.208 4.736 4.527 0.002 0.000 0.300 244 F C 0.636 176.461 175.800 0.041 0.000 1.106 244 F CA -0.221 57.796 58.000 0.028 0.000 1.313 244 F CB 0.419 39.515 39.000 0.160 0.000 1.007 244 F HN 0.262 nan 8.300 nan 0.000 0.536 245 Q N 1.081 120.960 119.800 0.132 0.000 2.835 245 Q HA 0.174 4.516 4.340 0.002 0.000 0.235 245 Q C 0.372 176.437 176.000 0.108 0.000 1.313 245 Q CA -0.061 55.776 55.803 0.058 0.000 1.053 245 Q CB -0.429 28.302 28.738 -0.011 0.000 1.443 245 Q HN 0.551 nan 8.270 nan 0.000 0.576 246 N N -0.988 117.814 118.700 0.170 0.000 2.110 246 N HA 0.086 4.828 4.740 0.002 0.000 0.230 246 N C 0.091 175.742 175.510 0.236 0.000 1.353 246 N CA -0.494 52.667 53.050 0.185 0.000 0.807 246 N CB 0.942 39.549 38.487 0.200 0.000 1.244 246 N HN 0.282 nan 8.380 nan 0.000 0.504 247 G N 1.704 110.575 108.800 0.120 0.000 4.373 247 G HA2 0.417 4.378 3.960 0.002 0.000 0.337 247 G HA3 0.417 4.378 3.960 0.002 0.000 0.337 247 G C -0.448 174.591 174.900 0.231 0.000 1.442 247 G CA -0.327 44.846 45.100 0.122 0.000 1.150 247 G HN 0.180 nan 8.290 nan 0.000 0.517 248 L N 2.426 123.953 121.223 0.506 0.000 2.452 248 L HA 0.695 5.037 4.340 0.002 0.000 0.267 248 L C 0.390 177.501 176.870 0.401 0.000 1.188 248 L CA 0.210 55.343 54.840 0.489 0.000 0.821 248 L CB 1.241 43.423 42.059 0.206 0.000 1.102 248 L HN 0.391 nan 8.230 nan 0.000 0.470 249 S N 3.422 119.347 115.700 0.374 0.000 2.550 249 S HA 0.830 5.302 4.470 0.002 0.000 0.270 249 S C -0.807 174.007 174.600 0.357 0.000 1.145 249 S CA -0.248 58.191 58.200 0.397 0.000 0.852 249 S CB 1.248 64.582 63.200 0.224 0.000 1.119 249 S HN 1.158 nan 8.310 nan 0.000 0.465 250 V N -1.121 119.008 119.914 0.360 0.000 3.102 250 V HA 1.040 5.161 4.120 0.002 0.000 0.312 250 V C -0.435 175.765 176.094 0.178 0.000 1.135 250 V CA -0.293 62.176 62.300 0.283 0.000 1.022 250 V CB 1.235 33.253 31.823 0.325 0.000 1.056 250 V HN 1.766 nan 8.190 nan 0.000 0.436 251 S N 1.894 117.687 115.700 0.155 0.000 2.570 251 S HA 0.895 5.366 4.470 0.002 0.000 0.270 251 S C -1.806 172.845 174.600 0.086 0.000 1.149 251 S CA -0.721 57.496 58.200 0.029 0.000 0.837 251 S CB 1.922 65.171 63.200 0.082 0.000 1.124 251 S HN 1.122 nan 8.310 nan 0.000 0.465 252 L N 1.088 122.319 121.223 0.013 0.000 2.409 252 L HA 0.777 5.118 4.340 0.002 0.000 0.262 252 L C -0.683 176.256 176.870 0.116 0.000 0.992 252 L CA -0.219 54.689 54.840 0.113 0.000 0.817 252 L CB 1.888 44.036 42.059 0.148 0.000 1.350 252 L HN 1.101 nan 8.230 nan 0.000 0.411 253 E N 1.635 121.978 120.200 0.239 0.000 2.352 253 E HA 0.477 4.828 4.350 0.002 0.000 0.280 253 E C -2.228 174.601 176.600 0.382 0.000 0.930 253 E CA -0.583 56.052 56.400 0.392 0.000 0.765 253 E CB 2.263 32.341 29.700 0.629 0.000 1.219 253 E HN 0.456 nan 8.360 nan 0.000 0.434 254 Y N 2.268 122.731 120.300 0.271 0.000 2.504 254 Y HA 0.767 5.318 4.550 0.002 0.000 0.344 254 Y C -1.888 174.168 175.900 0.260 0.000 1.023 254 Y CA -0.384 57.842 58.100 0.210 0.000 1.020 254 Y CB 2.006 40.524 38.460 0.097 0.000 1.282 254 Y HN 0.635 nan 8.280 nan 0.000 0.454 255 A N 5.516 127.868 122.820 -0.780 0.000 2.520 255 A HA 0.671 4.993 4.320 0.002 0.000 0.298 255 A C -2.449 174.763 177.584 -0.620 0.000 1.051 255 A CA -0.580 51.167 52.037 -0.482 0.000 0.690 255 A CB 0.992 20.000 19.000 0.012 0.000 1.281 255 A HN 0.778 nan 8.150 nan 0.000 0.402 256 F N 0.870 120.542 119.950 -0.463 0.000 2.480 256 F HA 0.700 5.228 4.527 0.002 0.000 0.329 256 F C 0.062 175.621 175.800 -0.401 0.000 1.091 256 F CA -0.217 57.505 58.000 -0.463 0.000 0.972 256 F CB 1.502 40.224 39.000 -0.462 0.000 1.150 256 F HN 0.679 nan 8.300 nan 0.000 0.467 257 E N 5.976 125.505 120.200 -1.119 0.000 2.256 257 E HA 0.192 4.543 4.350 0.002 0.000 0.268 257 E C -1.705 174.290 176.600 -1.008 0.000 0.877 257 E CA -0.730 55.262 56.400 -0.679 0.000 0.757 257 E CB 1.148 30.660 29.700 -0.313 0.000 1.183 257 E HN 0.627 nan 8.360 nan 0.000 0.418 258 W N 4.082 125.130 121.300 -0.421 0.000 2.331 258 W HA 0.267 4.928 4.660 0.002 0.000 0.306 258 W C -0.274 175.995 176.519 -0.418 0.000 1.162 258 W CA -0.618 56.545 57.345 -0.303 0.000 1.232 258 W CB 1.290 30.729 29.460 -0.036 0.000 1.235 258 W HN 0.407 nan 8.180 nan 0.000 0.479 259 Q N 2.701 122.271 119.800 -0.382 0.000 2.506 259 Q HA 0.137 4.478 4.340 0.002 0.000 0.242 259 Q C -0.766 175.004 176.000 -0.385 0.000 1.060 259 Q CA -0.535 54.795 55.803 -0.788 0.000 0.826 259 Q CB 1.253 29.304 28.738 -1.145 0.000 1.169 259 Q HN 0.262 nan 8.270 nan 0.000 0.521 260 D N 2.562 122.914 120.400 -0.081 0.000 2.264 260 D HA 0.187 4.829 4.640 0.002 0.000 0.250 260 D C -0.054 176.245 176.300 -0.002 0.000 1.113 260 D CA 0.029 54.023 54.000 -0.010 0.000 0.871 260 D CB 0.831 41.700 40.800 0.114 0.000 1.167 260 D HN 0.358 nan 8.370 nan 0.000 0.447 261 H N 1.031 120.299 119.070 0.330 0.000 2.567 261 H HA 0.205 4.762 4.556 0.002 0.000 0.345 261 H C 0.267 175.710 175.328 0.192 0.000 1.169 261 H CA -0.663 55.599 56.048 0.358 0.000 1.227 261 H CB 1.652 31.648 29.762 0.391 0.000 1.607 261 H HN 0.240 nan 8.280 nan 0.000 0.534 262 D N 0.443 120.986 120.400 0.239 0.000 2.103 262 D HA -0.089 4.553 4.640 0.002 0.000 0.199 262 D C 0.304 176.679 176.300 0.126 0.000 0.978 262 D CA 1.181 55.259 54.000 0.131 0.000 0.829 262 D CB 0.265 41.098 40.800 0.056 0.000 0.981 262 D HN 0.636 nan 8.370 nan 0.000 0.464 263 E N 0.361 120.638 120.200 0.129 0.000 2.109 263 E HA 0.560 4.911 4.350 0.002 0.000 0.278 263 E C 0.149 176.839 176.600 0.149 0.000 0.954 263 E CA -0.815 55.654 56.400 0.117 0.000 0.779 263 E CB 1.600 31.345 29.700 0.075 0.000 1.093 263 E HN 0.081 nan 8.360 nan 0.000 0.401 264 G N 2.896 111.784 108.800 0.147 0.000 2.312 264 G HA2 -0.026 3.935 3.960 0.002 0.000 0.322 264 G HA3 -0.026 3.935 3.960 0.002 0.000 0.322 264 G C -1.314 173.709 174.900 0.205 0.000 1.645 264 G CA -1.185 44.010 45.100 0.157 0.000 0.919 264 G HN 0.435 nan 8.290 nan 0.000 0.699 265 D N 0.944 121.446 120.400 0.169 0.000 2.506 265 D HA 0.389 5.030 4.640 0.002 0.000 0.234 265 D C 1.200 177.680 176.300 0.300 0.000 1.143 265 D CA 0.666 54.779 54.000 0.189 0.000 0.871 265 D CB 0.850 41.732 40.800 0.138 0.000 1.190 265 D HN 0.415 nan 8.370 nan 0.000 0.459 266 S N 1.349 117.198 115.700 0.248 0.000 2.593 266 S HA 0.204 4.675 4.470 0.002 0.000 0.269 266 S C 0.076 174.786 174.600 0.183 0.000 1.334 266 S CA -0.594 57.735 58.200 0.216 0.000 1.015 266 S CB 0.843 64.131 63.200 0.147 0.000 0.912 266 S HN 0.327 nan 8.310 nan 0.000 0.541 267 D N 0.896 121.356 120.400 0.098 0.000 2.374 267 D HA 0.417 5.058 4.640 0.002 0.000 0.239 267 D C -0.578 175.667 176.300 -0.091 0.000 0.991 267 D CA -0.599 53.429 54.000 0.046 0.000 0.960 267 D CB 1.250 42.093 40.800 0.071 0.000 1.284 267 D HN 0.303 nan 8.370 nan 0.000 0.512 268 K N 1.198 121.531 120.400 -0.112 0.000 2.426 268 K HA 0.434 4.755 4.320 0.002 0.000 0.254 268 K C -1.054 175.302 176.600 -0.407 0.000 0.936 268 K CA -0.727 55.367 56.287 -0.322 0.000 0.801 268 K CB 2.282 34.776 32.500 -0.011 0.000 1.139 268 K HN 0.382 nan 8.250 nan 0.000 0.424 269 F N 3.107 122.483 119.950 -0.958 0.000 2.540 269 F HA 0.426 4.954 4.527 0.002 0.000 0.317 269 F C -0.831 174.448 175.800 -0.868 0.000 1.104 269 F CA -0.560 57.026 58.000 -0.690 0.000 0.913 269 F CB 1.444 40.118 39.000 -0.543 0.000 1.170 269 F HN 0.460 nan 8.300 nan 0.000 0.450 270 H N 5.077 123.505 119.070 -1.070 0.000 2.600 270 H HA 0.268 4.825 4.556 0.002 0.000 0.357 270 H C -1.882 172.913 175.328 -0.888 0.000 1.106 270 H CA -0.593 55.048 56.048 -0.678 0.000 1.193 270 H CB 2.238 31.882 29.762 -0.198 0.000 1.594 270 H HN 0.799 nan 8.280 nan 0.000 0.526 271 Y N 1.520 121.499 120.300 -0.535 0.000 2.425 271 Y HA 0.609 5.160 4.550 0.002 0.000 0.344 271 Y C -1.658 174.178 175.900 -0.105 0.000 0.969 271 Y CA -0.740 57.197 58.100 -0.271 0.000 1.052 271 Y CB 1.516 39.950 38.460 -0.044 0.000 1.215 271 Y HN 0.759 nan 8.280 nan 0.000 0.451 272 A N 3.584 125.951 122.820 -0.755 0.000 2.455 272 A HA 0.871 5.193 4.320 0.002 0.000 0.300 272 A C -0.923 176.295 177.584 -0.610 0.000 1.040 272 A CA -0.197 51.571 52.037 -0.449 0.000 0.697 272 A CB 1.254 20.201 19.000 -0.088 0.000 1.265 272 A HN 1.372 nan 8.150 nan 0.000 0.407 273 G N -0.039 108.591 108.800 -0.284 0.000 2.706 273 G HA2 0.689 4.650 3.960 0.002 0.000 0.297 273 G HA3 0.689 4.650 3.960 0.002 0.000 0.297 273 G C -1.224 173.738 174.900 0.104 0.000 1.403 273 G CA -0.309 44.746 45.100 -0.074 0.000 0.954 273 G HN 1.542 nan 8.290 nan 0.000 0.500 274 V N -0.455 119.547 119.914 0.147 0.000 2.680 274 V HA 1.002 5.123 4.120 0.002 0.000 0.309 274 V C 0.467 176.684 176.094 0.205 0.000 1.052 274 V CA -0.340 62.062 62.300 0.170 0.000 0.908 274 V CB 1.314 33.223 31.823 0.143 0.000 1.001 274 V HN 1.301 nan 8.190 nan 0.000 0.431 275 G N 1.464 110.395 108.800 0.218 0.000 2.672 275 G HA2 0.771 4.732 3.960 0.002 0.000 0.292 275 G HA3 0.771 4.732 3.960 0.002 0.000 0.292 275 G C -1.459 173.570 174.900 0.216 0.000 1.375 275 G CA -0.770 44.471 45.100 0.235 0.000 0.890 275 G HN 0.996 nan 8.290 nan 0.000 0.476 276 V N 0.958 120.994 119.914 0.202 0.000 2.789 276 V HA 0.753 4.874 4.120 0.002 0.000 0.311 276 V C -0.707 175.515 176.094 0.213 0.000 1.073 276 V CA -1.096 61.317 62.300 0.188 0.000 0.921 276 V CB 1.627 33.518 31.823 0.115 0.000 1.009 276 V HN 1.077 nan 8.190 nan 0.000 0.426 277 N N 1.569 120.420 118.700 0.252 0.000 2.972 277 N HA 0.480 5.221 4.740 0.002 0.000 0.262 277 N C -1.975 173.742 175.510 0.344 0.000 1.478 277 N CA -0.717 52.495 53.050 0.269 0.000 0.841 277 N CB 2.652 41.341 38.487 0.336 0.000 1.512 277 N HN 0.743 nan 8.380 nan 0.000 0.548 278 Y N 0.265 120.683 120.300 0.197 0.000 2.332 278 Y HA 0.425 4.976 4.550 0.002 0.000 0.325 278 Y C -1.207 174.907 175.900 0.357 0.000 1.054 278 Y CA -0.461 57.774 58.100 0.225 0.000 1.119 278 Y CB 1.559 40.113 38.460 0.157 0.000 1.168 278 Y HN 0.611 nan 8.280 nan 0.000 0.439 279 S N 6.923 122.458 115.700 -0.276 0.000 2.499 279 S HA 0.689 5.160 4.470 0.002 0.000 0.279 279 S C -0.882 173.595 174.600 -0.205 0.000 1.219 279 S CA -0.491 57.620 58.200 -0.149 0.000 1.062 279 S CB 0.532 63.673 63.200 -0.099 0.000 0.978 279 S HN 0.586 nan 8.310 nan 0.000 0.489 280 F N 0.000 119.880 119.950 -0.117 0.000 2.286 280 F HA 0.000 4.528 4.527 0.002 0.000 0.279 280 F CA 0.000 58.004 58.000 0.006 0.000 1.383 280 F CB 0.000 39.018 39.000 0.031 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574