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 2rfw_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.150 176.300 -0.249 0.000 0.893 2 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 2 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 3 A N 0.747 123.435 122.820 -0.220 0.000 2.274 3 A HA 0.677 4.998 4.320 0.002 0.000 0.309 3 A C 0.376 177.970 177.584 0.017 0.000 1.226 3 A CA -0.029 51.866 52.037 -0.237 0.000 0.853 3 A CB 0.956 19.825 19.000 -0.217 0.000 1.146 3 A HN 0.731 nan 8.150 nan 0.000 0.518 4 G N 0.714 109.600 108.800 0.143 0.000 2.664 4 G HA2 0.371 4.332 3.960 0.002 0.000 0.242 4 G HA3 0.371 4.332 3.960 0.002 0.000 0.242 4 G C -0.122 174.883 174.900 0.174 0.000 1.225 4 G CA -0.341 44.852 45.100 0.155 0.000 0.849 4 G HN 0.774 nan 8.290 nan 0.000 0.581 5 N N -0.426 118.369 118.700 0.159 0.000 2.622 5 N HA 0.270 5.011 4.740 0.002 0.000 0.304 5 N C -0.075 175.529 175.510 0.157 0.000 1.844 5 N CA -0.214 52.916 53.050 0.133 0.000 0.886 5 N CB 1.460 40.004 38.487 0.095 0.000 1.366 5 N HN 0.409 nan 8.380 nan 0.000 0.491 6 E N -0.808 119.503 120.200 0.184 0.000 2.505 6 E HA 0.245 4.596 4.350 0.002 0.000 0.212 6 E C -0.634 176.022 176.600 0.093 0.000 0.825 6 E CA 0.735 57.225 56.400 0.151 0.000 1.333 6 E CB 1.098 30.909 29.700 0.184 0.000 1.319 6 E HN 0.075 nan 8.360 nan 0.000 0.658 7 T N 2.710 117.323 114.554 0.098 0.000 3.187 7 T HA 0.314 4.665 4.350 0.002 0.000 0.328 7 T C -2.835 171.879 174.700 0.023 0.000 0.951 7 T CA -1.345 60.786 62.100 0.052 0.000 1.049 7 T CB 1.989 70.887 68.868 0.050 0.000 1.015 7 T HN -0.143 nan 8.240 nan 0.000 0.461 8 P HA 0.075 nan 4.420 nan 0.000 0.270 8 P C -0.263 176.965 177.300 -0.121 0.000 1.216 8 P CA 0.002 63.071 63.100 -0.051 0.000 0.788 8 P CB 0.705 32.382 31.700 -0.038 0.000 0.883 9 E N 1.694 121.760 120.200 -0.223 0.000 2.114 9 E HA 0.208 4.559 4.350 0.002 0.000 0.266 9 E C -1.006 175.376 176.600 -0.364 0.000 0.896 9 E CA -0.429 55.760 56.400 -0.352 0.000 0.750 9 E CB -0.139 29.188 29.700 -0.621 0.000 1.121 9 E HN 0.176 nan 8.360 nan 0.000 0.413 10 N N 4.277 122.785 118.700 -0.319 0.000 2.564 10 N HA 0.157 4.898 4.740 0.002 0.000 0.248 10 N C -1.023 174.231 175.510 -0.426 0.000 0.986 10 N CA -0.567 52.304 53.050 -0.298 0.000 0.921 10 N CB 0.609 38.997 38.487 -0.165 0.000 1.136 10 N HN 0.543 nan 8.380 nan 0.000 0.509 11 H N 0.962 119.913 119.070 -0.198 0.000 3.038 11 H HA 0.068 4.625 4.556 0.002 0.000 0.338 11 H C -1.927 173.235 175.328 -0.277 0.000 1.041 11 H CA -0.212 55.698 56.048 -0.231 0.000 1.394 11 H CB -0.057 29.648 29.762 -0.096 0.000 1.357 11 H HN 0.320 nan 8.280 nan 0.000 0.600 12 P HA 0.127 nan 4.420 nan 0.000 0.293 12 P C -2.490 174.788 177.300 -0.037 0.000 1.313 12 P CA -1.663 61.339 63.100 -0.163 0.000 0.787 12 P CB 0.936 32.511 31.700 -0.209 0.000 0.910 13 P HA 0.209 nan 4.420 nan 0.000 0.272 13 P C -0.826 176.490 177.300 0.026 0.000 1.254 13 P CA 0.023 63.130 63.100 0.012 0.000 0.795 13 P CB 0.632 32.334 31.700 0.003 0.000 1.022 14 L N -0.212 121.047 121.223 0.060 0.000 2.705 14 L HA 0.282 4.623 4.340 0.002 0.000 0.260 14 L C -0.372 176.587 176.870 0.148 0.000 0.921 14 L CA -0.028 54.867 54.840 0.091 0.000 0.948 14 L CB 1.795 43.910 42.059 0.094 0.000 1.427 14 L HN 0.512 nan 8.230 nan 0.000 0.432 15 T N 0.844 115.475 114.554 0.128 0.000 2.907 15 T HA 0.793 5.144 4.350 0.002 0.000 0.284 15 T C -0.578 174.281 174.700 0.265 0.000 1.004 15 T CA -0.377 61.802 62.100 0.131 0.000 1.063 15 T CB 1.336 70.236 68.868 0.054 0.000 0.992 15 T HN 0.702 nan 8.240 nan 0.000 0.483 16 W N 2.311 123.639 121.300 0.046 0.000 2.923 16 W HA 0.607 5.268 4.660 0.001 0.000 0.373 16 W C -1.949 174.614 176.519 0.074 0.000 1.205 16 W CA -1.129 56.260 57.345 0.073 0.000 1.180 16 W CB 0.939 30.460 29.460 0.102 0.000 1.477 16 W HN 0.982 nan 8.180 nan 0.000 0.581 17 Q N 1.156 121.004 119.800 0.081 0.000 2.648 17 Q HA 0.659 5.000 4.340 0.002 0.000 0.300 17 Q C -1.254 174.735 176.000 -0.018 0.000 0.954 17 Q CA -1.171 54.449 55.803 -0.306 0.000 0.757 17 Q CB 2.613 31.283 28.738 -0.113 0.000 1.482 17 Q HN 0.581 nan 8.270 nan 0.000 0.437 18 R N -0.063 120.375 120.500 -0.102 0.000 2.711 18 R HA 0.766 5.107 4.340 0.002 0.000 0.284 18 R C -1.011 175.322 176.300 0.055 0.000 0.968 18 R CA -0.710 55.456 56.100 0.110 0.000 0.924 18 R CB 1.759 32.106 30.300 0.078 0.000 1.162 18 R HN 0.666 nan 8.270 nan 0.000 0.465 19 c N 1.742 120.392 118.600 0.083 0.000 2.344 19 c HA 0.233 4.803 4.570 0.002 0.000 0.326 19 c C 1.783 175.885 174.090 0.020 0.000 1.201 19 c CA -0.672 55.671 56.329 0.024 0.000 1.410 19 c CB 1.058 43.569 42.510 0.001 0.000 2.070 19 c HN 1.009 nan 8.230 nan 0.000 0.445 20 T N -0.257 114.301 114.554 0.007 0.000 2.904 20 T HA 0.260 4.611 4.350 0.002 0.000 0.267 20 T C 0.628 175.327 174.700 -0.002 0.000 1.059 20 T CA 1.169 63.274 62.100 0.007 0.000 1.137 20 T CB 0.226 69.095 68.868 0.003 0.000 0.879 20 T HN 1.008 nan 8.240 nan 0.000 0.467 21 A N 1.238 124.052 122.820 -0.010 0.000 2.593 21 A HA 0.711 5.032 4.320 0.002 0.000 0.290 21 A C -2.280 175.290 177.584 -0.023 0.000 1.126 21 A CA -1.632 50.396 52.037 -0.015 0.000 0.695 21 A CB 0.888 19.878 19.000 -0.016 0.000 1.290 21 A HN -0.030 nan 8.150 nan 0.000 0.414 22 P HA -0.076 nan 4.420 nan 0.000 0.224 22 P C 0.910 178.184 177.300 -0.043 0.000 1.142 22 P CA 2.019 65.101 63.100 -0.030 0.000 0.778 22 P CB 0.127 31.808 31.700 -0.033 0.000 0.764 23 G N -1.173 107.603 108.800 -0.040 0.000 3.839 23 G HA2 0.061 4.022 3.960 0.002 0.000 0.286 23 G HA3 0.061 4.022 3.960 0.002 0.000 0.286 23 G C 0.002 174.878 174.900 -0.040 0.000 1.005 23 G CA -0.180 44.895 45.100 -0.042 0.000 0.824 23 G HN 0.133 nan 8.290 nan 0.000 0.489 24 N N 0.908 119.584 118.700 -0.039 0.000 2.626 24 N HA 0.408 5.149 4.740 0.002 0.000 0.249 24 N C -1.030 174.457 175.510 -0.037 0.000 1.021 24 N CA -0.066 52.964 53.050 -0.034 0.000 0.886 24 N CB 1.633 40.105 38.487 -0.026 0.000 1.149 24 N HN 0.001 nan 8.380 nan 0.000 0.517 25 c N 0.807 119.380 118.600 -0.045 0.000 2.971 25 c HA 0.715 5.286 4.570 0.002 0.000 0.310 25 c C -0.251 173.805 174.090 -0.057 0.000 1.285 25 c CA -0.646 55.655 56.329 -0.047 0.000 1.593 25 c CB 1.850 44.328 42.510 -0.054 0.000 2.076 25 c HN 0.729 nan 8.230 nan 0.000 0.472 26 Q N 0.361 120.114 119.800 -0.078 0.000 2.468 26 Q HA 0.426 4.767 4.340 0.002 0.000 0.263 26 Q C -0.927 174.975 176.000 -0.163 0.000 0.979 26 Q CA -0.029 55.715 55.803 -0.098 0.000 0.932 26 Q CB 0.955 29.640 28.738 -0.087 0.000 1.462 26 Q HN 0.807 nan 8.270 nan 0.000 0.403 27 T N 1.425 115.883 114.554 -0.159 0.000 2.900 27 T HA 0.448 4.799 4.350 0.002 0.000 0.307 27 T C -0.169 174.332 174.700 -0.330 0.000 1.065 27 T CA -0.383 61.586 62.100 -0.219 0.000 1.105 27 T CB 0.588 69.377 68.868 -0.132 0.000 0.979 27 T HN 0.422 nan 8.240 nan 0.000 0.544 28 V N 2.847 122.455 119.914 -0.510 0.000 2.325 28 V HA 0.258 4.379 4.120 0.002 0.000 0.280 28 V C 0.146 176.073 176.094 -0.277 0.000 1.016 28 V CA -1.035 60.923 62.300 -0.570 0.000 0.818 28 V CB 0.462 31.515 31.823 -1.283 0.000 1.019 28 V HN 0.828 nan 8.190 nan 0.000 0.434 29 N N 3.098 121.720 118.700 -0.129 0.000 2.431 29 N HA 0.503 5.244 4.740 0.002 0.000 0.265 29 N C 0.397 175.931 175.510 0.039 0.000 1.184 29 N CA 0.233 53.265 53.050 -0.030 0.000 0.943 29 N CB 1.377 39.846 38.487 -0.030 0.000 1.080 29 N HN 0.842 nan 8.380 nan 0.000 0.477 30 A N 3.120 126.014 122.820 0.124 0.000 3.708 30 A HA 0.653 4.974 4.320 0.002 0.000 0.178 30 A C -0.773 176.867 177.584 0.093 0.000 1.050 30 A CA -0.175 51.962 52.037 0.168 0.000 1.245 30 A CB 0.828 20.052 19.000 0.373 0.000 1.600 30 A HN 0.721 nan 8.150 nan 0.000 0.697 31 E N -1.574 118.682 120.200 0.093 0.000 2.418 31 E HA 0.427 4.778 4.350 0.002 0.000 0.283 31 E C -1.386 175.261 176.600 0.078 0.000 1.178 31 E CA -0.652 55.782 56.400 0.058 0.000 0.929 31 E CB 0.339 30.045 29.700 0.011 0.000 1.177 31 E HN 1.301 nan 8.360 nan 0.000 0.429 32 V N -0.921 119.075 119.914 0.136 0.000 3.019 32 V HA 0.921 5.042 4.120 0.002 0.000 0.317 32 V C -0.547 175.768 176.094 0.368 0.000 1.094 32 V CA -0.788 61.655 62.300 0.239 0.000 1.000 32 V CB 1.679 33.679 31.823 0.296 0.000 1.060 32 V HN 0.608 nan 8.190 nan 0.000 0.443 33 V N 2.052 122.189 119.914 0.371 0.000 3.040 33 V HA 0.621 4.742 4.120 0.002 0.000 0.312 33 V C -0.700 175.304 176.094 -0.150 0.000 1.115 33 V CA -0.858 61.629 62.300 0.311 0.000 0.998 33 V CB 2.123 34.166 31.823 0.367 0.000 1.042 33 V HN 0.972 nan 8.190 nan 0.000 0.433 34 I N 3.311 123.636 120.570 -0.409 0.000 2.385 34 I HA 0.339 4.510 4.170 0.002 0.000 0.294 34 I C 0.300 176.129 176.117 -0.480 0.000 0.988 34 I CA -0.303 60.398 61.300 -0.999 0.000 1.265 34 I CB 1.131 38.327 38.000 -1.340 0.000 1.388 34 I HN 0.756 nan 8.210 nan 0.000 0.480 35 D N 5.429 125.460 120.400 -0.616 0.000 2.548 35 D HA -0.094 4.546 4.640 0.002 0.000 0.231 35 D C 0.783 177.151 176.300 0.113 0.000 1.142 35 D CA 0.507 54.467 54.000 -0.067 0.000 0.866 35 D CB 1.395 42.108 40.800 -0.146 0.000 1.190 35 D HN 0.703 nan 8.370 nan 0.000 0.469 36 A N 4.188 127.154 122.820 0.243 0.000 2.172 36 A HA -0.180 4.141 4.320 0.002 0.000 0.216 36 A C 1.762 179.485 177.584 0.232 0.000 1.154 36 A CA 0.664 52.832 52.037 0.218 0.000 0.701 36 A CB -0.280 18.841 19.000 0.202 0.000 0.789 36 A HN 0.631 nan 8.150 nan 0.000 0.465 37 N N -1.126 117.759 118.700 0.308 0.000 2.571 37 N HA -0.056 4.685 4.740 0.002 0.000 0.189 37 N C 0.807 176.364 175.510 0.079 0.000 1.154 37 N CA 0.544 53.690 53.050 0.161 0.000 0.907 37 N CB -0.175 38.381 38.487 0.116 0.000 0.977 37 N HN 0.718 nan 8.380 nan 0.000 0.449 38 W N 0.742 122.015 121.300 -0.044 0.000 3.127 38 W HA 0.213 4.874 4.660 0.001 0.000 0.344 38 W C -0.086 176.472 176.519 0.066 0.000 1.151 38 W CA -0.458 56.879 57.345 -0.013 0.000 1.765 38 W CB 0.465 29.803 29.460 -0.203 0.000 1.085 38 W HN -0.083 nan 8.180 nan 0.000 0.596 39 R N -0.207 120.444 120.500 0.251 0.000 2.532 39 R HA 0.156 4.497 4.340 0.002 0.000 0.272 39 R C -0.647 175.880 176.300 0.379 0.000 1.032 39 R CA -0.611 55.653 56.100 0.273 0.000 1.089 39 R CB 0.731 31.165 30.300 0.223 0.000 1.098 39 R HN -0.255 nan 8.270 nan 0.000 0.526 40 W N 1.981 123.369 121.300 0.147 0.000 2.266 40 W HA 0.228 4.889 4.660 0.002 0.000 0.317 40 W C -0.208 176.433 176.519 0.205 0.000 1.310 40 W CA -0.136 57.297 57.345 0.147 0.000 1.207 40 W CB 0.226 29.758 29.460 0.120 0.000 1.199 40 W HN 0.319 nan 8.180 nan 0.000 0.544 41 L N 5.516 126.880 121.223 0.236 0.000 2.325 41 L HA 0.413 4.754 4.340 0.002 0.000 0.281 41 L C -0.434 176.536 176.870 0.167 0.000 1.004 41 L CA -0.681 54.261 54.840 0.170 0.000 0.823 41 L CB 0.955 43.057 42.059 0.071 0.000 1.236 41 L HN 0.571 nan 8.230 nan 0.000 0.415 42 H N -0.345 118.744 119.070 0.031 0.000 3.046 42 H HA 0.482 5.039 4.556 0.002 0.000 0.361 42 H C -1.180 174.169 175.328 0.035 0.000 1.235 42 H CA -1.243 54.804 56.048 -0.003 0.000 1.146 42 H CB 1.072 30.826 29.762 -0.014 0.000 1.859 42 H HN 0.478 nan 8.280 nan 0.000 0.548 43 D N 0.638 121.062 120.400 0.040 0.000 2.206 43 D HA -0.080 4.561 4.640 0.002 0.000 0.272 43 D C 0.650 176.961 176.300 0.018 0.000 1.196 43 D CA 0.090 54.086 54.000 -0.006 0.000 1.012 43 D CB -0.012 40.806 40.800 0.030 0.000 1.139 43 D HN 0.769 nan 8.370 nan 0.000 0.522 44 D N -2.550 117.871 120.400 0.035 0.000 2.336 44 D HA 0.006 4.647 4.640 0.002 0.000 0.228 44 D C -0.250 176.102 176.300 0.087 0.000 1.120 44 D CA -0.169 53.866 54.000 0.058 0.000 0.839 44 D CB -1.216 39.603 40.800 0.032 0.000 0.932 44 D HN 0.528 nan 8.370 nan 0.000 0.509 45 N N -0.737 118.025 118.700 0.103 0.000 2.159 45 N HA 0.179 4.920 4.740 0.002 0.000 0.217 45 N C 0.089 175.661 175.510 0.103 0.000 1.223 45 N CA -0.359 52.741 53.050 0.084 0.000 0.896 45 N CB 0.418 38.935 38.487 0.050 0.000 1.064 45 N HN -0.196 nan 8.380 nan 0.000 0.518 46 M N 0.222 119.943 119.600 0.201 0.000 2.943 46 M HA -0.212 4.269 4.480 0.002 0.000 0.198 46 M C -0.066 176.243 176.300 0.015 0.000 0.606 46 M CA 0.562 55.949 55.300 0.145 0.000 0.744 46 M CB -1.908 30.717 32.600 0.041 0.000 2.671 46 M HN 0.498 nan 8.290 nan 0.000 0.342 47 Q N 1.284 121.105 119.800 0.035 0.000 2.297 47 Q HA 0.368 4.709 4.340 0.002 0.000 0.267 47 Q C 0.119 176.093 176.000 -0.043 0.000 1.006 47 Q CA -0.094 55.693 55.803 -0.027 0.000 0.896 47 Q CB 0.623 29.357 28.738 -0.007 0.000 1.186 47 Q HN 0.544 nan 8.270 nan 0.000 0.392 48 N N 2.355 120.960 118.700 -0.158 0.000 2.273 48 N HA -0.049 4.692 4.740 0.002 0.000 0.227 48 N C -0.293 175.174 175.510 -0.072 0.000 1.292 48 N CA 0.058 52.991 53.050 -0.196 0.000 0.875 48 N CB 0.412 38.701 38.487 -0.329 0.000 1.105 48 N HN 0.612 nan 8.380 nan 0.000 0.434 49 c N -0.626 117.945 118.600 -0.047 0.000 3.392 49 c HA 0.322 4.893 4.570 0.002 0.000 0.301 49 c C -0.449 173.607 174.090 -0.056 0.000 1.354 49 c CA -0.291 56.067 56.329 0.048 0.000 1.732 49 c CB -1.433 41.171 42.510 0.156 0.000 2.269 49 c HN 0.680 nan 8.230 nan 0.000 0.673 50 Y N 0.584 120.661 120.300 -0.370 0.000 2.558 50 Y HA 0.549 5.100 4.550 0.001 0.000 0.333 50 Y C -1.744 173.921 175.900 -0.392 0.000 1.125 50 Y CA -0.669 57.100 58.100 -0.552 0.000 1.039 50 Y CB 1.388 39.379 38.460 -0.781 0.000 1.331 50 Y HN 0.200 nan 8.280 nan 0.000 0.456 51 D N 2.878 122.935 120.400 -0.571 0.000 2.687 51 D HA 0.469 5.110 4.640 0.002 0.000 0.213 51 D C 0.207 176.302 176.300 -0.343 0.000 1.218 51 D CA 0.800 54.613 54.000 -0.312 0.000 0.768 51 D CB 0.944 41.587 40.800 -0.262 0.000 1.855 51 D HN 1.060 nan 8.370 nan 0.000 0.508 52 G N 3.843 112.557 108.800 -0.143 0.000 2.609 52 G HA2 -0.304 3.657 3.960 0.002 0.000 0.288 52 G HA3 -0.304 3.657 3.960 0.002 0.000 0.288 52 G C 0.349 175.197 174.900 -0.086 0.000 1.211 52 G CA 0.649 45.688 45.100 -0.101 0.000 0.963 52 G HN 1.210 nan 8.290 nan 0.000 0.541 53 N N 0.562 119.161 118.700 -0.168 0.000 2.365 53 N HA 0.395 5.136 4.740 0.002 0.000 0.257 53 N C 0.081 175.457 175.510 -0.224 0.000 1.287 53 N CA 0.157 53.190 53.050 -0.027 0.000 0.882 53 N CB 1.076 39.617 38.487 0.089 0.000 1.250 53 N HN 0.720 nan 8.380 nan 0.000 0.507 54 Q N -0.220 119.078 119.800 -0.836 0.000 2.418 54 Q HA 0.259 4.600 4.340 0.002 0.000 0.282 54 Q C -1.257 174.235 176.000 -0.846 0.000 1.044 54 Q CA -0.563 54.901 55.803 -0.564 0.000 0.813 54 Q CB 1.739 30.421 28.738 -0.092 0.000 1.428 54 Q HN 0.215 nan 8.270 nan 0.000 0.402 55 W N 1.671 122.706 121.300 -0.442 0.000 2.181 55 W HA 0.199 4.860 4.660 0.002 0.000 0.335 55 W C 1.241 177.644 176.519 -0.193 0.000 1.310 55 W CA 0.049 57.226 57.345 -0.280 0.000 1.226 55 W CB 0.278 29.606 29.460 -0.220 0.000 1.155 55 W HN 0.459 nan 8.180 nan 0.000 0.565 56 T N -0.803 113.778 114.554 0.046 0.000 2.897 56 T HA 0.233 4.584 4.350 0.002 0.000 0.278 56 T C 0.691 175.418 174.700 0.045 0.000 0.981 56 T CA -0.982 61.123 62.100 0.008 0.000 0.973 56 T CB 0.845 69.687 68.868 -0.042 0.000 1.092 56 T HN 0.437 nan 8.240 nan 0.000 0.543 57 N N 0.289 118.999 118.700 0.016 0.000 2.421 57 N HA 0.149 4.890 4.740 0.002 0.000 0.201 57 N C 1.471 176.993 175.510 0.020 0.000 1.198 57 N CA 0.351 53.410 53.050 0.016 0.000 0.838 57 N CB -0.264 38.225 38.487 0.004 0.000 1.011 57 N HN 0.752 nan 8.380 nan 0.000 0.463 58 A N -0.521 122.317 122.820 0.030 0.000 2.119 58 A HA 0.017 4.338 4.320 0.002 0.000 0.217 58 A C 1.383 178.998 177.584 0.051 0.000 1.153 58 A CA 0.406 52.465 52.037 0.036 0.000 0.692 58 A CB -0.124 18.899 19.000 0.037 0.000 0.799 58 A HN 0.385 nan 8.150 nan 0.000 0.458 59 c N -3.483 115.156 118.600 0.065 0.000 2.824 59 c HA 0.808 5.379 4.570 0.002 0.000 0.405 59 c C 1.851 175.939 174.090 -0.004 0.000 2.178 59 c CA 0.591 56.949 56.329 0.049 0.000 1.755 59 c CB 1.755 44.329 42.510 0.108 0.000 2.291 59 c HN 0.705 nan 8.230 nan 0.000 0.462 60 S N -1.125 114.538 115.700 -0.061 0.000 6.541 60 S HA 0.028 4.499 4.470 0.002 0.000 0.087 60 S C 0.097 174.620 174.600 -0.128 0.000 1.262 60 S CA 0.914 59.067 58.200 -0.078 0.000 1.323 60 S CB -1.012 62.163 63.200 -0.042 0.000 1.739 60 S HN 1.137 nan 8.310 nan 0.000 0.531 61 T N 0.003 114.489 114.554 -0.113 0.000 2.938 61 T HA 0.849 5.200 4.350 0.002 0.000 0.285 61 T C 1.536 176.145 174.700 -0.152 0.000 1.028 61 T CA 0.379 62.409 62.100 -0.117 0.000 1.005 61 T CB 1.116 69.948 68.868 -0.061 0.000 1.157 61 T HN 1.062 nan 8.240 nan 0.000 0.550 62 A N 1.227 123.979 122.820 -0.114 0.000 1.849 62 A HA -0.029 4.292 4.320 0.002 0.000 0.217 62 A C 2.444 179.996 177.584 -0.054 0.000 1.202 62 A CA 2.721 54.707 52.037 -0.086 0.000 0.629 62 A CB -1.952 17.070 19.000 0.036 0.000 0.834 62 A HN 0.940 nan 8.150 nan 0.000 0.447 63 T N 0.670 115.216 114.554 -0.014 0.000 2.674 63 T HA -0.164 4.187 4.350 0.002 0.000 0.265 63 T C 1.730 176.448 174.700 0.030 0.000 1.039 63 T CA 1.759 63.869 62.100 0.016 0.000 1.150 63 T CB -0.588 68.287 68.868 0.012 0.000 0.864 63 T HN 0.831 nan 8.240 nan 0.000 0.427 64 D N 0.882 121.288 120.400 0.009 0.000 2.178 64 D HA -0.094 4.547 4.640 0.002 0.000 0.201 64 D C 2.233 178.561 176.300 0.048 0.000 0.980 64 D CA 0.761 54.773 54.000 0.021 0.000 0.842 64 D CB -1.242 39.561 40.800 0.004 0.000 0.948 64 D HN 0.376 nan 8.370 nan 0.000 0.472 65 c N 0.880 119.501 118.600 0.034 0.000 2.398 65 c HA -0.036 4.535 4.570 0.002 0.000 0.276 65 c C 3.112 177.364 174.090 0.269 0.000 1.222 65 c CA 1.589 57.978 56.329 0.100 0.000 1.746 65 c CB -1.323 41.153 42.510 -0.057 0.000 2.039 65 c HN 0.559 nan 8.230 nan 0.000 0.470 66 A N -0.593 122.415 122.820 0.314 0.000 2.067 66 A HA -0.150 4.171 4.320 0.002 0.000 0.219 66 A C 1.864 179.524 177.584 0.127 0.000 1.158 66 A CA 1.603 53.853 52.037 0.356 0.000 0.661 66 A CB -0.409 18.791 19.000 0.332 0.000 0.801 66 A HN 0.733 nan 8.150 nan 0.000 0.452 67 E N -0.559 119.697 120.200 0.094 0.000 2.400 67 E HA -0.031 4.319 4.350 0.002 0.000 0.195 67 E C 1.828 178.450 176.600 0.037 0.000 1.012 67 E CA 0.918 57.345 56.400 0.045 0.000 0.875 67 E CB 0.203 29.923 29.700 0.034 0.000 0.859 67 E HN 0.793 nan 8.360 nan 0.000 0.498 68 K N -1.092 119.344 120.400 0.061 0.000 2.399 68 K HA 0.225 4.546 4.320 0.002 0.000 0.196 68 K C 0.422 177.043 176.600 0.035 0.000 1.117 68 K CA 0.042 56.354 56.287 0.042 0.000 0.965 68 K CB 0.448 32.976 32.500 0.047 0.000 0.983 68 K HN -0.047 nan 8.250 nan 0.000 0.531 69 c N 2.960 121.608 118.600 0.079 0.000 2.351 69 c HA 0.644 5.215 4.570 0.002 0.000 0.359 69 c C 0.192 174.258 174.090 -0.040 0.000 1.193 69 c CA -0.965 55.397 56.329 0.055 0.000 2.270 69 c CB 0.839 43.476 42.510 0.212 0.000 2.369 69 c HN 0.537 nan 8.230 nan 0.000 0.553 70 M N 3.206 122.732 119.600 -0.123 0.000 2.457 70 M HA 0.687 5.168 4.480 0.002 0.000 0.300 70 M C -0.725 175.537 176.300 -0.063 0.000 1.141 70 M CA -0.462 54.748 55.300 -0.150 0.000 0.901 70 M CB 1.537 34.031 32.600 -0.177 0.000 1.687 70 M HN 0.621 nan 8.290 nan 0.000 0.449 71 I N -0.728 119.818 120.570 -0.040 0.000 2.970 71 I HA 0.605 4.776 4.170 0.002 0.000 0.310 71 I C -0.210 176.079 176.117 0.287 0.000 1.010 71 I CA -0.280 61.097 61.300 0.129 0.000 1.228 71 I CB 0.721 38.785 38.000 0.107 0.000 1.433 71 I HN 0.791 nan 8.210 nan 0.000 0.573 72 E N 1.046 121.467 120.200 0.368 0.000 2.428 72 E HA 0.514 4.865 4.350 0.002 0.000 0.259 72 E C -0.295 176.435 176.600 0.217 0.000 0.930 72 E CA -0.696 55.921 56.400 0.361 0.000 0.823 72 E CB 1.740 31.661 29.700 0.368 0.000 1.403 72 E HN 0.853 nan 8.360 nan 0.000 0.415 73 G N -0.411 108.431 108.800 0.070 0.000 2.636 73 G HA2 0.317 4.278 3.960 0.002 0.000 0.246 73 G HA3 0.317 4.278 3.960 0.002 0.000 0.246 73 G C 0.246 175.163 174.900 0.029 0.000 1.216 73 G CA 0.397 45.464 45.100 -0.054 0.000 0.854 73 G HN 0.361 nan 8.290 nan 0.000 0.572 74 A N 0.209 123.049 122.820 0.034 0.000 2.379 74 A HA 0.570 4.891 4.320 0.002 0.000 0.236 74 A C 1.707 179.395 177.584 0.172 0.000 1.272 74 A CA 1.116 53.190 52.037 0.063 0.000 0.886 74 A CB -0.923 17.898 19.000 -0.299 0.000 0.962 74 A HN 2.444 nan 8.150 nan 0.000 0.504 75 G N 0.855 109.725 108.800 0.116 0.000 2.543 75 G HA2 -0.309 3.652 3.960 0.002 0.000 0.286 75 G HA3 -0.309 3.652 3.960 0.002 0.000 0.286 75 G C -0.080 174.921 174.900 0.169 0.000 1.153 75 G CA 0.587 45.746 45.100 0.099 0.000 0.968 75 G HN 1.257 nan 8.290 nan 0.000 0.544 76 D N -0.589 119.910 120.400 0.164 0.000 2.344 76 D HA 0.608 5.249 4.640 0.002 0.000 0.239 76 D C 0.582 177.065 176.300 0.305 0.000 1.064 76 D CA -0.808 53.308 54.000 0.193 0.000 0.829 76 D CB 0.798 41.647 40.800 0.080 0.000 1.129 76 D HN 0.312 nan 8.370 nan 0.000 0.506 77 Y N 2.393 122.747 120.300 0.089 0.000 2.616 77 Y HA 0.088 4.639 4.550 0.001 0.000 0.296 77 Y C 1.640 177.611 175.900 0.119 0.000 1.154 77 Y CA 0.217 58.417 58.100 0.167 0.000 1.325 77 Y CB -0.272 38.280 38.460 0.153 0.000 1.007 77 Y HN 0.544 nan 8.280 nan 0.000 0.542 78 L N -1.193 120.139 121.223 0.182 0.000 2.168 78 L HA 0.126 4.467 4.340 0.002 0.000 0.203 78 L C 2.438 179.312 176.870 0.006 0.000 1.078 78 L CA 1.221 56.111 54.840 0.084 0.000 0.780 78 L CB -0.838 41.250 42.059 0.048 0.000 0.939 78 L HN 0.167 nan 8.230 nan 0.000 0.451 79 G N -0.926 107.860 108.800 -0.023 0.000 2.806 79 G HA2 -0.325 3.636 3.960 0.002 0.000 0.214 79 G HA3 -0.325 3.636 3.960 0.002 0.000 0.214 79 G C 1.351 176.030 174.900 -0.368 0.000 1.331 79 G CA 1.534 46.555 45.100 -0.133 0.000 0.807 79 G HN 0.346 nan 8.290 nan 0.000 0.644 80 T N -0.650 113.526 114.554 -0.629 0.000 3.067 80 T HA 0.129 4.480 4.350 0.002 0.000 0.261 80 T C 1.413 175.456 174.700 -1.094 0.000 1.110 80 T CA 0.829 62.117 62.100 -1.354 0.000 1.113 80 T CB -0.046 67.872 68.868 -1.583 0.000 0.917 80 T HN 0.389 nan 8.240 nan 0.000 0.499 81 Y N -0.475 119.734 120.300 -0.151 0.000 2.527 81 Y HA 0.436 4.986 4.550 0.001 0.000 0.247 81 Y C 1.834 177.745 175.900 0.018 0.000 1.138 81 Y CA -0.567 57.498 58.100 -0.059 0.000 1.228 81 Y CB 0.246 38.596 38.460 -0.182 0.000 1.252 81 Y HN 0.181 nan 8.280 nan 0.000 0.531 82 G N 0.898 109.760 108.800 0.104 0.000 2.196 82 G HA2 -0.279 3.682 3.960 0.002 0.000 0.268 82 G HA3 -0.279 3.682 3.960 0.002 0.000 0.268 82 G C 0.412 175.367 174.900 0.091 0.000 0.975 82 G CA 0.205 45.361 45.100 0.094 0.000 0.648 82 G HN 0.646 nan 8.290 nan 0.000 0.538 83 A N 0.226 123.121 122.820 0.125 0.000 2.362 83 A HA 0.702 5.022 4.320 0.002 0.000 0.276 83 A C 0.561 178.157 177.584 0.020 0.000 1.153 83 A CA 0.753 52.794 52.037 0.007 0.000 0.813 83 A CB 0.570 19.521 19.000 -0.083 0.000 1.081 83 A HN 1.310 nan 8.150 nan 0.000 0.507 84 S N 1.803 117.475 115.700 -0.047 0.000 2.478 84 S HA 0.639 5.110 4.470 0.002 0.000 0.312 84 S C -0.289 174.272 174.600 -0.064 0.000 1.094 84 S CA -0.574 57.606 58.200 -0.033 0.000 1.081 84 S CB 1.583 64.770 63.200 -0.022 0.000 1.007 84 S HN 0.662 nan 8.310 nan 0.000 0.475 85 T N 2.084 116.608 114.554 -0.050 0.000 2.848 85 T HA 0.692 5.043 4.350 0.002 0.000 0.285 85 T C -0.942 173.742 174.700 -0.026 0.000 0.995 85 T CA -0.481 61.590 62.100 -0.049 0.000 0.970 85 T CB 1.345 70.174 68.868 -0.065 0.000 0.976 85 T HN 0.709 nan 8.240 nan 0.000 0.441 86 S N 3.091 118.782 115.700 -0.015 0.000 2.737 86 S HA 0.628 5.098 4.470 0.002 0.000 0.269 86 S C 0.660 175.263 174.600 0.006 0.000 1.150 86 S CA 0.520 58.717 58.200 -0.006 0.000 1.077 86 S CB 0.432 63.628 63.200 -0.006 0.000 1.075 86 S HN 1.420 nan 8.310 nan 0.000 0.476 87 G N 5.526 114.331 108.800 0.010 0.000 2.601 87 G HA2 -0.382 3.579 3.960 0.002 0.000 0.306 87 G HA3 -0.382 3.579 3.960 0.002 0.000 0.306 87 G C 0.564 175.488 174.900 0.039 0.000 1.172 87 G CA 1.031 46.143 45.100 0.020 0.000 0.966 87 G HN 1.047 nan 8.290 nan 0.000 0.542 88 D N 1.381 121.812 120.400 0.052 0.000 2.271 88 D HA 0.444 5.085 4.640 0.002 0.000 0.206 88 D C 1.491 177.838 176.300 0.078 0.000 0.967 88 D CA 1.213 55.263 54.000 0.084 0.000 0.867 88 D CB -0.725 40.136 40.800 0.101 0.000 0.960 88 D HN 1.288 nan 8.370 nan 0.000 0.509 89 A N 1.341 124.194 122.820 0.055 0.000 2.438 89 A HA 0.371 4.692 4.320 0.002 0.000 0.280 89 A C -0.249 177.350 177.584 0.024 0.000 1.160 89 A CA -0.456 51.609 52.037 0.048 0.000 0.821 89 A CB -0.244 18.770 19.000 0.024 0.000 1.101 89 A HN 0.294 nan 8.150 nan 0.000 0.515 90 L N 3.672 124.923 121.223 0.046 0.000 2.276 90 L HA 0.538 4.879 4.340 0.002 0.000 0.286 90 L C 0.348 177.218 176.870 0.000 0.000 1.061 90 L CA 0.690 55.528 54.840 -0.004 0.000 0.807 90 L CB 1.134 43.178 42.059 -0.026 0.000 1.177 90 L HN 0.617 nan 8.230 nan 0.000 0.429 91 T N 5.866 120.377 114.554 -0.073 0.000 2.943 91 T HA 0.692 5.043 4.350 0.002 0.000 0.284 91 T C -0.697 173.942 174.700 -0.102 0.000 1.015 91 T CA -0.449 61.597 62.100 -0.090 0.000 1.042 91 T CB 1.002 69.831 68.868 -0.066 0.000 1.055 91 T HN 0.525 nan 8.240 nan 0.000 0.500 92 L N 2.140 123.319 121.223 -0.074 0.000 2.580 92 L HA 0.393 4.734 4.340 0.002 0.000 0.266 92 L C -0.745 176.157 176.870 0.055 0.000 0.955 92 L CA -0.729 54.108 54.840 -0.004 0.000 0.886 92 L CB 2.010 44.099 42.059 0.050 0.000 1.263 92 L HN 0.444 nan 8.230 nan 0.000 0.406 93 K N 2.297 122.756 120.400 0.099 0.000 2.262 93 K HA 0.194 4.515 4.320 0.002 0.000 0.282 93 K C 0.563 177.310 176.600 0.245 0.000 1.066 93 K CA -0.459 55.913 56.287 0.142 0.000 0.901 93 K CB 1.141 33.705 32.500 0.105 0.000 1.089 93 K HN 0.312 nan 8.250 nan 0.000 0.476 94 F N 3.479 123.496 119.950 0.112 0.000 2.025 94 F HA -0.208 4.320 4.527 0.002 0.000 0.297 94 F C 0.499 176.409 175.800 0.184 0.000 1.171 94 F CA 1.439 59.535 58.000 0.160 0.000 1.204 94 F CB -0.027 39.063 39.000 0.151 0.000 0.948 94 F HN 0.157 nan 8.300 nan 0.000 0.512 95 V N 1.429 121.305 119.914 -0.063 0.000 2.439 95 V HA 0.329 4.450 4.120 0.002 0.000 0.282 95 V C -0.345 175.754 176.094 0.008 0.000 1.039 95 V CA -0.337 61.854 62.300 -0.182 0.000 0.913 95 V CB 1.099 32.786 31.823 -0.228 0.000 0.983 95 V HN 0.415 nan 8.190 nan 0.000 0.460 96 T N 3.391 117.965 114.554 0.034 0.000 2.807 96 T HA 0.586 4.937 4.350 0.002 0.000 0.279 96 T C -0.605 174.152 174.700 0.095 0.000 0.993 96 T CA -1.000 61.138 62.100 0.065 0.000 0.970 96 T CB 1.481 70.379 68.868 0.050 0.000 0.950 96 T HN 0.542 nan 8.240 nan 0.000 0.441 97 K N 3.725 124.167 120.400 0.070 0.000 2.240 97 K HA 0.443 4.764 4.320 0.002 0.000 0.271 97 K C 0.002 176.643 176.600 0.069 0.000 1.018 97 K CA -0.902 55.410 56.287 0.042 0.000 0.874 97 K CB 0.668 33.168 32.500 0.000 0.000 1.098 97 K HN 0.792 nan 8.250 nan 0.000 0.458 98 H N 0.194 119.207 119.070 -0.096 0.000 2.894 98 H HA 0.189 4.746 4.556 0.001 0.000 0.368 98 H C 0.316 175.528 175.328 -0.194 0.000 1.181 98 H CA -0.956 55.002 56.048 -0.150 0.000 1.146 98 H CB 1.319 30.975 29.762 -0.176 0.000 1.839 98 H HN 0.700 nan 8.280 nan 0.000 0.557 99 E N 0.907 120.943 120.200 -0.273 0.000 2.187 99 E HA -0.213 4.138 4.350 0.002 0.000 0.199 99 E C -0.222 176.118 176.600 -0.435 0.000 1.004 99 E CA 1.684 57.823 56.400 -0.435 0.000 0.813 99 E CB -0.070 29.238 29.700 -0.654 0.000 0.736 99 E HN 0.664 nan 8.360 nan 0.000 0.468 100 Y N -0.841 119.333 120.300 -0.211 0.000 2.734 100 Y HA 0.509 5.060 4.550 0.001 0.000 0.278 100 Y C 0.456 176.036 175.900 -0.535 0.000 1.108 100 Y CA -0.460 57.490 58.100 -0.250 0.000 1.211 100 Y CB 1.330 39.737 38.460 -0.089 0.000 1.182 100 Y HN 0.133 nan 8.280 nan 0.000 0.547 101 G N -0.529 107.806 108.800 -0.775 0.000 2.350 101 G HA2 0.160 4.121 3.960 0.002 0.000 0.304 101 G HA3 0.160 4.121 3.960 0.002 0.000 0.304 101 G C -1.409 173.194 174.900 -0.495 0.000 1.421 101 G CA -1.061 43.690 45.100 -0.580 0.000 0.934 101 G HN -0.172 nan 8.290 nan 0.000 0.632 102 T N 0.991 115.471 114.554 -0.124 0.000 2.801 102 T HA 0.522 4.873 4.350 0.002 0.000 0.306 102 T C 0.310 175.058 174.700 0.079 0.000 1.020 102 T CA -0.316 61.785 62.100 0.000 0.000 0.948 102 T CB 0.380 69.236 68.868 -0.020 0.000 0.962 102 T HN 0.765 nan 8.240 nan 0.000 0.465 103 N N 2.491 121.277 118.700 0.143 0.000 2.466 103 N HA 0.636 5.377 4.740 0.002 0.000 0.294 103 N C -1.261 174.323 175.510 0.124 0.000 1.129 103 N CA -0.572 52.579 53.050 0.168 0.000 0.931 103 N CB 1.191 39.805 38.487 0.212 0.000 1.193 103 N HN 0.234 nan 8.380 nan 0.000 0.500 104 V N 1.444 121.463 119.914 0.175 0.000 2.668 104 V HA 0.732 4.853 4.120 0.002 0.000 0.304 104 V C 0.213 176.520 176.094 0.355 0.000 1.071 104 V CA -0.069 62.268 62.300 0.061 0.000 0.894 104 V CB 0.749 32.495 31.823 -0.129 0.000 1.008 104 V HN 1.135 nan 8.190 nan 0.000 0.425 105 G N 4.466 113.529 108.800 0.438 0.000 2.797 105 G HA2 0.091 4.052 3.960 0.002 0.000 0.686 105 G HA3 0.091 4.052 3.960 0.002 0.000 0.686 105 G C -0.276 174.998 174.900 0.624 0.000 1.452 105 G CA -0.006 45.481 45.100 0.645 0.000 0.986 105 G HN 1.661 nan 8.290 nan 0.000 0.595 106 S N 0.373 116.272 115.700 0.331 0.000 2.685 106 S HA 0.870 5.341 4.470 0.002 0.000 0.282 106 S C -0.478 173.926 174.600 -0.327 0.000 1.159 106 S CA -1.013 57.049 58.200 -0.229 0.000 0.833 106 S CB 2.508 65.529 63.200 -0.299 0.000 1.151 106 S HN 1.005 nan 8.310 nan 0.000 0.485 107 R N 0.116 120.109 120.500 -0.845 0.000 2.451 107 R HA 0.614 4.955 4.340 0.002 0.000 0.307 107 R C -2.008 173.687 176.300 -1.008 0.000 0.965 107 R CA -0.332 55.313 56.100 -0.757 0.000 0.865 107 R CB 0.782 30.623 30.300 -0.765 0.000 1.174 107 R HN 0.610 nan 8.270 nan 0.000 0.455 108 F N 3.195 122.719 119.950 -0.710 0.000 2.469 108 F HA 0.435 4.963 4.527 0.001 0.000 0.332 108 F C -0.545 174.859 175.800 -0.659 0.000 1.103 108 F CA -0.465 57.165 58.000 -0.617 0.000 0.979 108 F CB 1.202 40.011 39.000 -0.319 0.000 1.137 108 F HN 0.354 nan 8.300 nan 0.000 0.463 109 Y N 3.040 123.310 120.300 -0.050 0.000 2.387 109 Y HA 0.531 5.082 4.550 0.001 0.000 0.336 109 Y C -0.313 175.609 175.900 0.036 0.000 1.067 109 Y CA -1.357 56.705 58.100 -0.063 0.000 1.114 109 Y CB 1.026 39.500 38.460 0.022 0.000 1.208 109 Y HN 0.363 nan 8.280 nan 0.000 0.458 110 L N 3.605 124.893 121.223 0.109 0.000 2.350 110 L HA 0.448 4.788 4.340 0.002 0.000 0.275 110 L C -0.416 176.561 176.870 0.179 0.000 1.099 110 L CA 0.152 55.032 54.840 0.066 0.000 0.808 110 L CB 0.357 42.347 42.059 -0.114 0.000 1.149 110 L HN 0.697 nan 8.230 nan 0.000 0.442 111 M N 2.716 122.396 119.600 0.133 0.000 2.826 111 M HA 0.396 4.877 4.480 0.002 0.000 0.288 111 M C -0.390 175.954 176.300 0.073 0.000 1.141 111 M CA -0.767 54.587 55.300 0.090 0.000 0.816 111 M CB 1.443 34.016 32.600 -0.045 0.000 1.704 111 M HN 0.584 nan 8.290 nan 0.000 0.497 112 N N 0.423 119.128 118.700 0.010 0.000 2.605 112 N HA 0.320 5.061 4.740 0.002 0.000 0.265 112 N C -1.104 174.390 175.510 -0.027 0.000 1.625 112 N CA 0.653 53.721 53.050 0.031 0.000 0.862 112 N CB 0.559 39.070 38.487 0.040 0.000 1.415 112 N HN 0.959 nan 8.380 nan 0.000 0.513 113 G N 1.656 110.417 108.800 -0.064 0.000 2.712 113 G HA2 -0.120 3.841 3.960 0.002 0.000 0.686 113 G HA3 -0.120 3.841 3.960 0.002 0.000 0.686 113 G C -2.441 172.342 174.900 -0.195 0.000 1.181 113 G CA -0.497 44.543 45.100 -0.100 0.000 0.762 113 G HN 0.066 nan 8.290 nan 0.000 0.641 114 P HA 0.111 nan 4.420 nan 0.000 0.251 114 P C 0.145 177.336 177.300 -0.182 0.000 1.251 114 P CA 1.045 63.925 63.100 -0.368 0.000 0.763 114 P CB 0.245 31.902 31.700 -0.072 0.000 1.067 115 D N -0.499 119.807 120.400 -0.156 0.000 2.480 115 D HA 0.075 4.716 4.640 0.002 0.000 0.243 115 D C 0.619 176.811 176.300 -0.180 0.000 1.120 115 D CA 0.440 54.376 54.000 -0.107 0.000 0.835 115 D CB 1.050 41.816 40.800 -0.056 0.000 1.204 115 D HN 0.408 nan 8.370 nan 0.000 0.513 116 K N 0.090 120.358 120.400 -0.219 0.000 2.543 116 K HA 0.334 4.654 4.320 0.002 0.000 0.255 116 K C -1.247 175.229 176.600 -0.206 0.000 0.934 116 K CA -0.784 55.365 56.287 -0.230 0.000 0.810 116 K CB 1.238 33.678 32.500 -0.099 0.000 1.315 116 K HN -0.327 nan 8.250 nan 0.000 0.433 117 Y N 1.326 121.605 120.300 -0.034 0.000 2.578 117 Y HA -0.012 4.539 4.550 0.002 0.000 0.339 117 Y C 1.038 176.926 175.900 -0.020 0.000 1.231 117 Y CA 0.077 58.161 58.100 -0.026 0.000 1.461 117 Y CB 0.575 39.008 38.460 -0.047 0.000 1.323 117 Y HN 0.657 nan 8.280 nan 0.000 0.590 118 Q N 2.901 122.797 119.800 0.161 0.000 2.337 118 Q HA 0.244 4.585 4.340 0.002 0.000 0.270 118 Q C -1.286 174.744 176.000 0.050 0.000 1.002 118 Q CA 0.090 55.918 55.803 0.041 0.000 0.888 118 Q CB 0.431 29.160 28.738 -0.015 0.000 1.222 118 Q HN 0.494 nan 8.270 nan 0.000 0.400 119 M N 4.385 123.941 119.600 -0.074 0.000 2.253 119 M HA 0.396 4.877 4.480 0.002 0.000 0.314 119 M C -1.326 174.884 176.300 -0.150 0.000 1.019 119 M CA -0.378 54.929 55.300 0.012 0.000 0.932 119 M CB 1.075 33.693 32.600 0.030 0.000 1.606 119 M HN 0.545 nan 8.290 nan 0.000 0.430 120 F N 1.975 121.890 119.950 -0.058 0.000 2.421 120 F HA 0.388 4.915 4.527 0.001 0.000 0.337 120 F C 0.889 176.641 175.800 -0.079 0.000 1.105 120 F CA -0.456 57.462 58.000 -0.136 0.000 1.049 120 F CB 1.024 39.856 39.000 -0.281 0.000 1.139 120 F HN 0.475 nan 8.300 nan 0.000 0.479 121 N N 4.105 122.924 118.700 0.198 0.000 2.420 121 N HA 0.151 4.892 4.740 0.002 0.000 0.249 121 N C 0.410 176.137 175.510 0.361 0.000 1.033 121 N CA -0.267 52.909 53.050 0.209 0.000 0.944 121 N CB 1.521 40.119 38.487 0.184 0.000 1.113 121 N HN 0.483 nan 8.380 nan 0.000 0.502 122 L N 2.319 123.671 121.223 0.215 0.000 2.068 122 L HA 0.105 4.446 4.340 0.002 0.000 0.204 122 L C 1.134 178.280 176.870 0.459 0.000 1.076 122 L CA 1.097 56.165 54.840 0.380 0.000 0.753 122 L CB -0.334 41.670 42.059 -0.091 0.000 0.910 122 L HN 0.596 nan 8.230 nan 0.000 0.439 123 M N 0.117 119.871 119.600 0.257 0.000 2.246 123 M HA 0.393 4.873 4.480 0.002 0.000 0.350 123 M C 0.950 177.350 176.300 0.167 0.000 1.406 123 M CA 0.824 56.253 55.300 0.215 0.000 1.089 123 M CB 0.200 32.887 32.600 0.144 0.000 1.782 123 M HN 0.305 nan 8.290 nan 0.000 0.457 124 G N 3.256 112.135 108.800 0.132 0.000 2.137 124 G HA2 -0.272 3.689 3.960 0.002 0.000 0.237 124 G HA3 -0.272 3.689 3.960 0.002 0.000 0.237 124 G C -0.425 174.477 174.900 0.004 0.000 1.002 124 G CA 0.210 45.349 45.100 0.066 0.000 0.702 124 G HN 0.831 nan 8.290 nan 0.000 0.515 125 N N -0.163 118.517 118.700 -0.033 0.000 2.284 125 N HA 0.528 5.269 4.740 0.002 0.000 0.289 125 N C -0.733 174.424 175.510 -0.589 0.000 1.179 125 N CA -0.737 52.142 53.050 -0.287 0.000 0.774 125 N CB 1.608 39.986 38.487 -0.182 0.000 1.548 125 N HN 0.488 nan 8.380 nan 0.000 0.473 126 E N 1.251 121.007 120.200 -0.741 0.000 2.277 126 E HA 0.540 4.891 4.350 0.002 0.000 0.266 126 E C -1.519 174.739 176.600 -0.570 0.000 0.901 126 E CA -0.868 55.123 56.400 -0.680 0.000 0.782 126 E CB 2.474 31.993 29.700 -0.301 0.000 1.228 126 E HN 0.313 nan 8.360 nan 0.000 0.424 127 L N 1.457 122.674 121.223 -0.011 0.000 2.329 127 L HA 0.792 5.133 4.340 0.002 0.000 0.279 127 L C -1.455 175.558 176.870 0.239 0.000 1.014 127 L CA -0.403 54.734 54.840 0.495 0.000 0.814 127 L CB 1.737 44.273 42.059 0.794 0.000 1.257 127 L HN 0.799 nan 8.230 nan 0.000 0.424 128 A N 4.469 127.456 122.820 0.278 0.000 2.374 128 A HA 0.830 5.151 4.320 0.002 0.000 0.305 128 A C -1.185 176.556 177.584 0.261 0.000 1.053 128 A CA -0.426 51.714 52.037 0.172 0.000 0.726 128 A CB 0.831 20.045 19.000 0.357 0.000 1.229 128 A HN 0.781 nan 8.150 nan 0.000 0.431 129 F N -0.365 119.585 119.950 0.000 0.000 2.726 129 F HA 0.826 5.353 4.527 0.002 0.000 0.324 129 F C -1.057 174.712 175.800 -0.052 0.000 1.140 129 F CA -1.208 56.791 58.000 -0.001 0.000 0.964 129 F CB 0.874 39.832 39.000 -0.070 0.000 1.399 129 F HN 0.324 nan 8.300 nan 0.000 0.491 130 D N 0.778 121.293 120.400 0.192 0.000 2.185 130 D HA 0.572 5.212 4.640 0.002 0.000 0.247 130 D C -1.368 175.019 176.300 0.144 0.000 1.027 130 D CA -0.169 53.839 54.000 0.013 0.000 0.861 130 D CB 2.423 43.246 40.800 0.039 0.000 1.202 130 D HN 0.556 nan 8.370 nan 0.000 0.453 131 V N 2.130 121.914 119.914 -0.217 0.000 2.668 131 V HA 0.260 4.381 4.120 0.002 0.000 0.304 131 V C -1.644 174.157 176.094 -0.489 0.000 1.071 131 V CA -0.695 61.467 62.300 -0.230 0.000 0.894 131 V CB 2.267 34.054 31.823 -0.061 0.000 1.008 131 V HN 0.440 nan 8.190 nan 0.000 0.425 132 D N 5.487 125.697 120.400 -0.317 0.000 2.441 132 D HA 0.508 5.149 4.640 0.002 0.000 0.231 132 D C -0.105 176.052 176.300 -0.238 0.000 1.073 132 D CA -0.398 53.447 54.000 -0.258 0.000 0.850 132 D CB 1.386 42.083 40.800 -0.171 0.000 1.062 132 D HN 0.423 nan 8.370 nan 0.000 0.524 133 L N 1.839 122.966 121.223 -0.159 0.000 3.209 133 L HA 0.384 4.725 4.340 0.002 0.000 0.279 133 L C 1.223 178.053 176.870 -0.066 0.000 1.301 133 L CA -0.502 54.277 54.840 -0.102 0.000 1.004 133 L CB -0.395 41.677 42.059 0.022 0.000 1.402 133 L HN 0.225 nan 8.230 nan 0.000 0.577 134 S N -1.494 114.150 115.700 -0.094 0.000 2.447 134 S HA -0.118 4.353 4.470 0.002 0.000 0.233 134 S C 1.488 176.008 174.600 -0.134 0.000 1.006 134 S CA 1.105 59.238 58.200 -0.111 0.000 0.957 134 S CB -0.778 62.361 63.200 -0.100 0.000 0.773 134 S HN 0.677 nan 8.310 nan 0.000 0.507 135 T N -0.592 113.880 114.554 -0.136 0.000 3.129 135 T HA 0.411 4.762 4.350 0.002 0.000 0.267 135 T C 0.075 174.674 174.700 -0.168 0.000 1.018 135 T CA -0.468 61.525 62.100 -0.179 0.000 0.903 135 T CB -0.246 68.524 68.868 -0.164 0.000 1.067 135 T HN 0.129 nan 8.240 nan 0.000 0.549 136 V N 2.238 122.088 119.914 -0.108 0.000 2.455 136 V HA 0.435 4.556 4.120 0.002 0.000 0.273 136 V C 0.291 176.377 176.094 -0.013 0.000 1.045 136 V CA -0.723 61.528 62.300 -0.082 0.000 0.976 136 V CB 0.797 32.590 31.823 -0.050 0.000 0.993 136 V HN 0.368 nan 8.190 nan 0.000 0.475 137 E N 1.694 121.868 120.200 -0.044 0.000 2.239 137 E HA 0.391 4.741 4.350 0.002 0.000 0.261 137 E C -0.340 176.264 176.600 0.006 0.000 1.016 137 E CA -0.647 55.776 56.400 0.038 0.000 0.882 137 E CB 1.793 31.543 29.700 0.083 0.000 1.190 137 E HN 0.793 nan 8.360 nan 0.000 0.415 138 c N 0.160 118.732 118.600 -0.047 0.000 2.597 138 c HA 0.374 4.945 4.570 0.002 0.000 0.412 138 c C 1.623 175.657 174.090 -0.094 0.000 1.348 138 c CA 0.546 56.807 56.329 -0.112 0.000 1.769 138 c CB -1.041 41.351 42.510 -0.197 0.000 2.641 138 c HN 0.944 nan 8.230 nan 0.000 0.612 139 G N 1.941 110.662 108.800 -0.133 0.000 2.176 139 G HA2 -0.199 3.762 3.960 0.002 0.000 0.253 139 G HA3 -0.199 3.762 3.960 0.002 0.000 0.253 139 G C -0.192 174.627 174.900 -0.135 0.000 0.979 139 G CA 0.081 45.105 45.100 -0.127 0.000 0.641 139 G HN 0.747 nan 8.290 nan 0.000 0.530 140 I N 0.697 121.171 120.570 -0.160 0.000 2.436 140 I HA 0.333 4.504 4.170 0.002 0.000 0.289 140 I C -0.750 175.334 176.117 -0.055 0.000 1.010 140 I CA -0.961 60.226 61.300 -0.189 0.000 1.098 140 I CB 1.893 39.672 38.000 -0.368 0.000 1.266 140 I HN 0.047 nan 8.210 nan 0.000 0.434 141 N N 4.825 123.600 118.700 0.125 0.000 2.558 141 N HA 0.141 4.882 4.740 0.002 0.000 0.242 141 N C -0.481 175.210 175.510 0.301 0.000 0.979 141 N CA -0.325 52.853 53.050 0.213 0.000 0.931 141 N CB 1.149 39.844 38.487 0.347 0.000 1.122 141 N HN 0.589 nan 8.380 nan 0.000 0.508 142 S N 2.192 118.012 115.700 0.200 0.000 2.494 142 S HA 0.647 5.118 4.470 0.002 0.000 0.312 142 S C 0.263 175.169 174.600 0.508 0.000 1.121 142 S CA -0.853 57.516 58.200 0.281 0.000 1.068 142 S CB 0.348 63.588 63.200 0.066 0.000 1.141 142 S HN 0.564 nan 8.310 nan 0.000 0.527 143 A N 3.978 127.110 122.820 0.520 0.000 2.311 143 A HA 0.859 5.180 4.320 0.002 0.000 0.334 143 A C -0.593 177.159 177.584 0.280 0.000 1.139 143 A CA -0.989 51.332 52.037 0.474 0.000 0.830 143 A CB 1.107 20.297 19.000 0.316 0.000 1.234 143 A HN 0.953 nan 8.150 nan 0.000 0.483 144 L N 1.389 122.657 121.223 0.075 0.000 2.408 144 L HA 0.818 5.159 4.340 0.002 0.000 0.268 144 L C -1.360 175.466 176.870 -0.072 0.000 0.986 144 L CA -0.701 53.826 54.840 -0.522 0.000 0.820 144 L CB 1.950 43.236 42.059 -1.288 0.000 1.303 144 L HN 1.018 nan 8.230 nan 0.000 0.411 145 Y N 1.342 121.378 120.300 -0.439 0.000 2.891 145 Y HA 0.499 5.050 4.550 0.002 0.000 0.361 145 Y C -2.136 173.512 175.900 -0.420 0.000 1.255 145 Y CA -1.698 56.232 58.100 -0.283 0.000 1.103 145 Y CB 0.588 39.035 38.460 -0.021 0.000 1.454 145 Y HN 0.293 nan 8.280 nan 0.000 0.449 146 F N 1.731 121.724 119.950 0.071 0.000 2.480 146 F HA 0.730 5.258 4.527 0.002 0.000 0.329 146 F C -0.319 175.532 175.800 0.084 0.000 1.091 146 F CA -1.050 56.911 58.000 -0.065 0.000 0.972 146 F CB 2.333 41.260 39.000 -0.121 0.000 1.150 146 F HN 0.534 nan 8.300 nan 0.000 0.467 147 V N 0.371 120.405 119.914 0.199 0.000 2.655 147 V HA 0.665 4.786 4.120 0.002 0.000 0.301 147 V C -0.277 175.847 176.094 0.050 0.000 1.082 147 V CA -1.305 61.076 62.300 0.136 0.000 0.899 147 V CB 1.050 32.964 31.823 0.152 0.000 1.014 147 V HN 0.926 nan 8.190 nan 0.000 0.429 148 A N 6.001 128.849 122.820 0.047 0.000 3.065 148 A HA 0.402 4.722 4.320 0.002 0.000 0.262 148 A C 0.625 178.232 177.584 0.038 0.000 1.901 148 A CA 0.086 52.145 52.037 0.038 0.000 1.475 148 A CB -0.885 18.143 19.000 0.047 0.000 0.984 148 A HN 0.907 nan 8.150 nan 0.000 0.618 149 M N 0.563 120.143 119.600 -0.034 0.000 2.207 149 M HA 0.084 4.565 4.480 0.002 0.000 0.311 149 M C 0.483 176.741 176.300 -0.070 0.000 1.127 149 M CA 0.744 55.980 55.300 -0.108 0.000 1.181 149 M CB 0.381 32.774 32.600 -0.345 0.000 1.409 149 M HN 0.534 nan 8.290 nan 0.000 0.461 150 E N 0.845 120.992 120.200 -0.089 0.000 2.266 150 E HA 0.044 4.395 4.350 0.002 0.000 0.277 150 E C 0.305 176.954 176.600 0.082 0.000 1.018 150 E CA -0.297 56.088 56.400 -0.025 0.000 0.840 150 E CB 1.227 30.877 29.700 -0.085 0.000 1.082 150 E HN 0.628 nan 8.360 nan 0.000 0.395 151 E N 2.586 122.837 120.200 0.084 0.000 2.048 151 E HA -0.270 4.081 4.350 0.002 0.000 0.202 151 E C 0.907 177.574 176.600 0.111 0.000 1.021 151 E CA 1.994 58.471 56.400 0.128 0.000 0.825 151 E CB 0.101 29.827 29.700 0.044 0.000 0.756 151 E HN 0.591 nan 8.360 nan 0.000 0.454 152 D N -1.155 119.257 120.400 0.020 0.000 2.332 152 D HA 0.005 4.646 4.640 0.002 0.000 0.244 152 D C 1.068 177.354 176.300 -0.024 0.000 1.136 152 D CA 0.789 54.761 54.000 -0.045 0.000 0.884 152 D CB -0.083 40.690 40.800 -0.045 0.000 0.906 152 D HN 0.454 nan 8.370 nan 0.000 0.520 153 G N 0.293 109.166 108.800 0.122 0.000 2.180 153 G HA2 -0.229 3.732 3.960 0.002 0.000 0.263 153 G HA3 -0.229 3.732 3.960 0.002 0.000 0.263 153 G C 1.104 176.024 174.900 0.033 0.000 0.989 153 G CA 0.499 45.724 45.100 0.208 0.000 0.692 153 G HN 1.317 nan 8.290 nan 0.000 0.526 154 G N -1.618 107.171 108.800 -0.018 0.000 2.184 154 G HA2 -0.200 3.761 3.960 0.002 0.000 0.206 154 G HA3 -0.200 3.761 3.960 0.002 0.000 0.206 154 G C 0.986 175.880 174.900 -0.010 0.000 0.995 154 G CA 0.822 45.909 45.100 -0.021 0.000 0.651 154 G HN 0.751 nan 8.290 nan 0.000 0.511 155 M N 0.615 120.200 119.600 -0.025 0.000 2.700 155 M HA 0.238 4.719 4.480 0.002 0.000 0.249 155 M C 2.295 178.565 176.300 -0.049 0.000 1.082 155 M CA 1.411 56.693 55.300 -0.030 0.000 1.077 155 M CB -0.076 32.500 32.600 -0.040 0.000 1.477 155 M HN 0.556 nan 8.290 nan 0.000 0.529 156 A N -1.272 121.499 122.820 -0.082 0.000 1.970 156 A HA 0.073 4.394 4.320 0.002 0.000 0.204 156 A C 2.105 179.597 177.584 -0.153 0.000 1.325 156 A CA 0.468 52.449 52.037 -0.094 0.000 0.767 156 A CB -0.181 18.768 19.000 -0.085 0.000 0.949 156 A HN 0.314 nan 8.150 nan 0.000 0.481 157 S N -0.863 114.668 115.700 -0.281 0.000 2.402 157 S HA -0.011 4.460 4.470 0.002 0.000 0.229 157 S C -0.336 173.862 174.600 -0.670 0.000 1.021 157 S CA 0.918 58.787 58.200 -0.552 0.000 0.974 157 S CB -0.300 62.403 63.200 -0.828 0.000 0.800 157 S HN 0.565 nan 8.310 nan 0.000 0.484 158 Y N -0.359 119.938 120.300 -0.006 0.000 2.592 158 Y HA 0.392 4.943 4.550 0.001 0.000 0.354 158 Y C -2.628 173.262 175.900 -0.015 0.000 1.063 158 Y CA -2.844 55.257 58.100 0.001 0.000 1.205 158 Y CB 0.331 38.802 38.460 0.018 0.000 1.106 158 Y HN 0.023 nan 8.280 nan 0.000 0.649 159 P HA -0.097 nan 4.420 nan 0.000 0.242 159 P C 1.130 178.449 177.300 0.031 0.000 1.198 159 P CA 1.215 64.334 63.100 0.031 0.000 0.756 159 P CB 0.125 31.833 31.700 0.012 0.000 0.911 160 S N -2.425 113.311 115.700 0.060 0.000 2.562 160 S HA 0.003 4.474 4.470 0.002 0.000 0.221 160 S C 0.960 175.550 174.600 -0.016 0.000 0.975 160 S CA -0.161 58.060 58.200 0.035 0.000 0.918 160 S CB -0.791 62.449 63.200 0.067 0.000 0.772 160 S HN 0.069 nan 8.310 nan 0.000 0.531 161 N N 2.763 121.449 118.700 -0.025 0.000 2.589 161 N HA 0.136 4.877 4.740 0.002 0.000 0.232 161 N C 0.216 175.662 175.510 -0.107 0.000 1.015 161 N CA -0.456 52.533 53.050 -0.101 0.000 0.931 161 N CB 0.621 39.074 38.487 -0.056 0.000 1.150 161 N HN 0.343 nan 8.380 nan 0.000 0.512 162 Q N 1.901 121.613 119.800 -0.147 0.000 2.225 162 Q HA 0.268 4.609 4.340 0.002 0.000 0.222 162 Q C 0.291 176.150 176.000 -0.235 0.000 0.887 162 Q CA -0.179 55.540 55.803 -0.142 0.000 0.958 162 Q CB 0.511 29.183 28.738 -0.111 0.000 1.058 162 Q HN 0.613 nan 8.270 nan 0.000 0.459 163 A N 0.856 123.491 122.820 -0.309 0.000 2.042 163 A HA 0.574 4.895 4.320 0.002 0.000 0.207 163 A C 1.097 178.519 177.584 -0.270 0.000 1.598 163 A CA 0.831 52.538 52.037 -0.549 0.000 0.818 163 A CB -0.345 18.239 19.000 -0.694 0.000 1.169 163 A HN 0.478 nan 8.150 nan 0.000 0.548 164 G N -1.644 107.070 108.800 -0.144 0.000 2.698 164 G HA2 0.152 4.113 3.960 0.002 0.000 0.233 164 G HA3 0.152 4.113 3.960 0.002 0.000 0.233 164 G C 1.126 176.027 174.900 0.002 0.000 1.352 164 G CA 0.808 45.880 45.100 -0.047 0.000 0.879 164 G HN 1.653 nan 8.290 nan 0.000 0.567 165 A N -0.253 122.506 122.820 -0.100 0.000 1.971 165 A HA -0.211 4.110 4.320 0.002 0.000 0.222 165 A C 2.460 179.939 177.584 -0.175 0.000 1.182 165 A CA 2.869 54.665 52.037 -0.403 0.000 0.649 165 A CB -0.653 17.780 19.000 -0.945 0.000 0.818 165 A HN 1.213 nan 8.150 nan 0.000 0.458 166 R N -1.494 119.009 120.500 0.005 0.000 2.153 166 R HA -0.216 4.125 4.340 0.002 0.000 0.252 166 R C 0.484 177.005 176.300 0.368 0.000 1.158 166 R CA 1.894 58.128 56.100 0.224 0.000 0.975 166 R CB -0.672 29.817 30.300 0.315 0.000 0.871 166 R HN 0.748 nan 8.270 nan 0.000 0.450 167 Y N 0.120 120.454 120.300 0.056 0.000 2.736 167 Y HA 0.344 4.895 4.550 0.002 0.000 0.293 167 Y C 0.913 176.877 175.900 0.107 0.000 1.062 167 Y CA -0.526 57.614 58.100 0.066 0.000 1.247 167 Y CB 0.971 39.450 38.460 0.031 0.000 1.200 167 Y HN 0.239 nan 8.280 nan 0.000 0.552 168 G N 2.233 111.220 108.800 0.313 0.000 2.390 168 G HA2 -0.347 3.614 3.960 0.002 0.000 0.299 168 G HA3 -0.347 3.614 3.960 0.002 0.000 0.299 168 G C 0.373 175.523 174.900 0.418 0.000 1.002 168 G CA 0.738 46.118 45.100 0.467 0.000 0.979 168 G HN 0.525 nan 8.290 nan 0.000 0.513 169 T N -3.461 111.264 114.554 0.283 0.000 2.754 169 T HA 0.596 4.947 4.350 0.002 0.000 0.286 169 T C 1.742 176.564 174.700 0.202 0.000 0.997 169 T CA 0.710 62.932 62.100 0.203 0.000 0.982 169 T CB 1.679 70.597 68.868 0.083 0.000 1.027 169 T HN 2.082 nan 8.240 nan 0.000 0.529 170 G N -0.635 108.248 108.800 0.139 0.000 2.159 170 G HA2 -0.271 3.690 3.960 0.002 0.000 0.256 170 G HA3 -0.271 3.690 3.960 0.002 0.000 0.256 170 G C -0.073 174.851 174.900 0.040 0.000 0.977 170 G CA 0.246 45.350 45.100 0.006 0.000 0.652 170 G HN 1.147 nan 8.290 nan 0.000 0.531 171 Y N 1.176 121.501 120.300 0.041 0.000 2.812 171 Y HA 0.278 4.829 4.550 0.002 0.000 0.348 171 Y C 1.132 177.189 175.900 0.262 0.000 1.274 171 Y CA 0.357 58.510 58.100 0.088 0.000 1.489 171 Y CB 0.272 38.888 38.460 0.259 0.000 1.348 171 Y HN 1.084 nan 8.280 nan 0.000 0.646 172 c N 2.392 120.655 118.600 -0.561 0.000 3.249 172 c HA 0.812 5.383 4.570 0.002 0.000 0.350 172 c C -1.517 172.179 174.090 -0.656 0.000 1.431 172 c CA -0.442 55.624 56.329 -0.437 0.000 1.209 172 c CB 1.313 43.831 42.510 0.013 0.000 1.546 172 c HN 1.161 nan 8.230 nan 0.000 0.450 173 D N -1.249 118.931 120.400 -0.365 0.000 2.993 173 D HA 0.414 5.055 4.640 0.002 0.000 0.284 173 D C -0.215 175.955 176.300 -0.216 0.000 1.172 173 D CA 0.079 53.926 54.000 -0.255 0.000 0.729 173 D CB 0.773 41.424 40.800 -0.248 0.000 1.270 173 D HN 1.685 nan 8.370 nan 0.000 0.436 174 A N -0.356 122.326 122.820 -0.230 0.000 2.250 174 A HA 0.098 4.418 4.320 0.002 0.000 0.208 174 A C 1.363 178.822 177.584 -0.208 0.000 1.254 174 A CA 0.875 52.796 52.037 -0.193 0.000 0.858 174 A CB -0.527 18.363 19.000 -0.183 0.000 0.820 174 A HN 0.359 nan 8.150 nan 0.000 0.484 175 Q N -2.424 117.234 119.800 -0.237 0.000 2.317 175 Q HA 0.196 4.536 4.340 0.002 0.000 0.220 175 Q C 0.354 176.219 176.000 -0.226 0.000 0.873 175 Q CA 0.633 56.275 55.803 -0.267 0.000 0.936 175 Q CB -0.144 28.393 28.738 -0.335 0.000 1.105 175 Q HN 0.614 nan 8.270 nan 0.000 0.520 176 c N 0.737 119.227 118.600 -0.184 0.000 4.533 176 c HA -0.187 4.384 4.570 0.002 0.000 0.304 176 c C 0.889 174.956 174.090 -0.038 0.000 1.316 176 c CA -0.306 55.930 56.329 -0.156 0.000 2.053 176 c CB -2.720 39.699 42.510 -0.151 0.000 1.242 176 c HN 0.615 nan 8.230 nan 0.000 0.758 177 A N 0.627 123.468 122.820 0.035 0.000 1.750 177 A HA -0.198 4.122 4.320 0.002 0.000 0.239 177 A C 1.412 179.212 177.584 0.360 0.000 1.168 177 A CA 1.604 53.808 52.037 0.279 0.000 0.801 177 A CB -0.294 18.872 19.000 0.276 0.000 1.081 177 A HN 0.930 nan 8.150 nan 0.000 0.324 178 R N 0.461 121.215 120.500 0.422 0.000 2.328 178 R HA -0.012 4.329 4.340 0.002 0.000 0.200 178 R C 0.419 176.755 176.300 0.060 0.000 0.983 178 R CA 0.762 57.002 56.100 0.234 0.000 1.062 178 R CB -0.109 30.290 30.300 0.166 0.000 0.956 178 R HN 0.733 nan 8.270 nan 0.000 0.479 179 D N 0.649 121.074 120.400 0.041 0.000 2.339 179 D HA -0.011 4.630 4.640 0.002 0.000 0.217 179 D C 0.659 177.128 176.300 0.283 0.000 1.050 179 D CA -0.093 53.811 54.000 -0.160 0.000 0.856 179 D CB 0.092 40.637 40.800 -0.425 0.000 0.922 179 D HN 0.166 nan 8.370 nan 0.000 0.518 180 L N 0.340 121.798 121.223 0.392 0.000 2.464 180 L HA 0.150 4.491 4.340 0.002 0.000 0.264 180 L C 1.507 178.684 176.870 0.510 0.000 1.199 180 L CA -0.236 54.860 54.840 0.427 0.000 0.818 180 L CB 0.815 43.120 42.059 0.410 0.000 1.102 180 L HN -0.246 nan 8.230 nan 0.000 0.473 181 K N 1.094 121.659 120.400 0.274 0.000 2.352 181 K HA 0.221 4.542 4.320 0.002 0.000 0.194 181 K C -0.614 176.014 176.600 0.047 0.000 1.038 181 K CA 0.503 56.803 56.287 0.021 0.000 1.023 181 K CB 0.320 32.602 32.500 -0.364 0.000 0.840 181 K HN 0.198 nan 8.250 nan 0.000 0.519 182 F N -0.086 119.988 119.950 0.207 0.000 2.551 182 F HA 0.461 4.989 4.527 0.002 0.000 0.316 182 F C -0.583 175.328 175.800 0.185 0.000 1.089 182 F CA -1.221 56.888 58.000 0.180 0.000 0.915 182 F CB 2.022 41.092 39.000 0.118 0.000 1.186 182 F HN -0.444 nan 8.300 nan 0.000 0.456 183 V N 1.143 121.232 119.914 0.293 0.000 2.808 183 V HA 0.610 4.731 4.120 0.002 0.000 0.308 183 V C 0.214 176.279 176.094 -0.049 0.000 1.099 183 V CA -0.570 61.837 62.300 0.178 0.000 0.920 183 V CB 1.574 33.495 31.823 0.163 0.000 1.014 183 V HN 0.981 nan 8.190 nan 0.000 0.425 184 G N 3.117 111.804 108.800 -0.188 0.000 2.179 184 G HA2 0.044 4.005 3.960 0.002 0.000 0.257 184 G HA3 0.044 4.005 3.960 0.002 0.000 0.257 184 G C 1.169 175.761 174.900 -0.513 0.000 1.010 184 G CA 0.771 45.308 45.100 -0.939 0.000 0.736 184 G HN 2.496 nan 8.290 nan 0.000 0.513 185 G N -1.691 107.064 108.800 -0.075 0.000 2.153 185 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 185 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 185 G C 0.277 175.278 174.900 0.169 0.000 0.994 185 G CA 1.285 46.433 45.100 0.080 0.000 0.698 185 G HN 0.941 nan 8.290 nan 0.000 0.521 186 K N -0.336 120.179 120.400 0.192 0.000 2.340 186 K HA 0.785 5.106 4.320 0.002 0.000 0.244 186 K C 0.311 177.019 176.600 0.181 0.000 0.973 186 K CA -0.107 56.287 56.287 0.179 0.000 0.828 186 K CB 2.174 34.626 32.500 -0.079 0.000 1.226 186 K HN 0.519 nan 8.250 nan 0.000 0.437 187 A N 1.196 123.966 122.820 -0.084 0.000 2.322 187 A HA 0.258 4.579 4.320 0.002 0.000 0.269 187 A C 0.308 177.804 177.584 -0.147 0.000 1.094 187 A CA -0.251 51.475 52.037 -0.520 0.000 0.807 187 A CB 0.134 18.710 19.000 -0.707 0.000 1.047 187 A HN 0.665 nan 8.150 nan 0.000 0.487 188 N N 1.202 119.758 118.700 -0.240 0.000 2.328 188 N HA 0.100 4.841 4.740 0.002 0.000 0.247 188 N C 1.042 176.360 175.510 -0.319 0.000 1.165 188 N CA -0.121 52.907 53.050 -0.036 0.000 0.873 188 N CB 0.172 38.901 38.487 0.404 0.000 1.125 188 N HN 0.770 nan 8.380 nan 0.000 0.513 189 I N 0.883 120.871 120.570 -0.970 0.000 2.055 189 I HA -0.122 4.049 4.170 0.002 0.000 0.228 189 I C 0.031 175.842 176.117 -0.510 0.000 1.050 189 I CA 0.997 61.459 61.300 -1.398 0.000 1.326 189 I CB -0.154 36.878 38.000 -1.612 0.000 1.077 189 I HN 0.054 nan 8.210 nan 0.000 0.392 190 E N 1.651 121.615 120.200 -0.393 0.000 2.284 190 E HA -0.129 4.222 4.350 0.002 0.000 0.221 190 E C 0.457 176.967 176.600 -0.149 0.000 0.730 190 E CA 0.524 56.793 56.400 -0.218 0.000 0.762 190 E CB -1.158 28.428 29.700 -0.188 0.000 0.987 190 E HN 0.802 nan 8.360 nan 0.000 0.365 191 G N 1.667 110.430 108.800 -0.062 0.000 2.234 191 G HA2 -0.214 3.747 3.960 0.002 0.000 0.153 191 G HA3 -0.214 3.747 3.960 0.002 0.000 0.153 191 G C -0.266 174.671 174.900 0.062 0.000 1.013 191 G CA -0.606 44.478 45.100 -0.027 0.000 0.712 191 G HN 0.515 nan 8.290 nan 0.000 0.491 192 W N 2.392 123.646 121.300 -0.077 0.000 2.613 192 W HA 0.395 5.056 4.660 0.002 0.000 0.342 192 W C 0.184 176.735 176.519 0.054 0.000 1.416 192 W CA 0.353 57.735 57.345 0.061 0.000 1.335 192 W CB 0.537 30.171 29.460 0.289 0.000 1.396 192 W HN 0.084 nan 8.180 nan 0.000 0.572 193 K N 5.015 125.230 120.400 -0.308 0.000 2.296 193 K HA 0.145 4.466 4.320 0.002 0.000 0.257 193 K C 0.018 176.393 176.600 -0.376 0.000 1.088 193 K CA -0.122 56.008 56.287 -0.261 0.000 0.980 193 K CB 0.357 32.730 32.500 -0.210 0.000 1.430 193 K HN 0.200 nan 8.250 nan 0.000 0.441 194 S N 1.702 117.272 115.700 -0.217 0.000 2.550 194 S HA 0.015 4.486 4.470 0.002 0.000 0.285 194 S C -0.268 174.247 174.600 -0.142 0.000 1.326 194 S CA -0.008 58.113 58.200 -0.132 0.000 1.037 194 S CB 0.287 63.474 63.200 -0.022 0.000 0.838 194 S HN 0.665 nan 8.310 nan 0.000 0.519 195 S N 1.591 117.217 115.700 -0.122 0.000 2.585 195 S HA 0.236 4.707 4.470 0.002 0.000 0.277 195 S C 1.533 176.085 174.600 -0.080 0.000 1.241 195 S CA -0.754 57.373 58.200 -0.122 0.000 1.041 195 S CB 1.397 64.512 63.200 -0.142 0.000 0.987 195 S HN 0.852 nan 8.310 nan 0.000 0.512 196 T N -1.190 113.314 114.554 -0.083 0.000 3.085 196 T HA -0.043 4.308 4.350 0.002 0.000 0.263 196 T C 1.697 176.381 174.700 -0.027 0.000 1.127 196 T CA 0.794 62.862 62.100 -0.053 0.000 1.103 196 T CB -0.230 68.603 68.868 -0.058 0.000 0.921 196 T HN 0.601 nan 8.240 nan 0.000 0.510 197 S N 2.339 118.030 115.700 -0.015 0.000 2.432 197 S HA 0.077 4.548 4.470 0.002 0.000 0.203 197 S C 0.520 175.193 174.600 0.121 0.000 0.987 197 S CA 0.109 58.354 58.200 0.075 0.000 0.908 197 S CB -0.873 62.426 63.200 0.166 0.000 0.883 197 S HN 0.598 nan 8.310 nan 0.000 0.577 198 D N 3.909 124.354 120.400 0.074 0.000 2.317 198 D HA 0.318 4.959 4.640 0.002 0.000 0.252 198 D C -1.847 174.436 176.300 -0.029 0.000 1.174 198 D CA -1.911 52.078 54.000 -0.019 0.000 0.866 198 D CB 1.231 41.792 40.800 -0.399 0.000 1.127 198 D HN 0.137 nan 8.370 nan 0.000 0.467 199 P HA -0.032 nan 4.420 nan 0.000 0.242 199 P C -0.356 176.953 177.300 0.015 0.000 1.197 199 P CA 0.350 63.453 63.100 0.006 0.000 0.765 199 P CB 0.213 31.922 31.700 0.014 0.000 0.936 200 N N -0.454 118.253 118.700 0.011 0.000 2.365 200 N HA 0.351 5.092 4.740 0.002 0.000 0.257 200 N C -0.121 175.441 175.510 0.087 0.000 1.287 200 N CA 0.022 53.108 53.050 0.060 0.000 0.882 200 N CB 1.625 40.131 38.487 0.032 0.000 1.250 200 N HN 0.077 nan 8.380 nan 0.000 0.507 201 A N -0.671 122.189 122.820 0.067 0.000 2.594 201 A HA 0.909 5.230 4.320 0.002 0.000 0.291 201 A C -0.298 177.307 177.584 0.035 0.000 1.105 201 A CA -0.459 51.623 52.037 0.075 0.000 0.694 201 A CB 1.592 20.535 19.000 -0.094 0.000 1.291 201 A HN 0.137 nan 8.150 nan 0.000 0.410 202 G N -1.472 107.278 108.800 -0.083 0.000 2.911 202 G HA2 0.660 4.621 3.960 0.002 0.000 0.299 202 G HA3 0.660 4.621 3.960 0.002 0.000 0.299 202 G C -1.847 172.378 174.900 -1.124 0.000 1.283 202 G CA -0.313 44.333 45.100 -0.756 0.000 0.805 202 G HN 1.517 nan 8.290 nan 0.000 0.548 203 V N 0.250 119.193 119.914 -1.619 0.000 2.697 203 V HA 0.637 4.758 4.120 0.002 0.000 0.296 203 V C 0.576 176.191 176.094 -0.799 0.000 1.140 203 V CA 0.039 61.757 62.300 -0.971 0.000 0.921 203 V CB 1.253 32.775 31.823 -0.502 0.000 1.036 203 V HN 1.274 nan 8.190 nan 0.000 0.438 204 G N 4.591 113.206 108.800 -0.307 0.000 2.671 204 G HA2 0.653 4.614 3.960 0.002 0.000 0.275 204 G HA3 0.653 4.614 3.960 0.002 0.000 0.275 204 G C -2.119 172.730 174.900 -0.085 0.000 1.368 204 G CA -1.101 44.053 45.100 0.091 0.000 1.044 204 G HN 0.518 nan 8.290 nan 0.000 0.543 205 P HA 0.186 nan 4.420 nan 0.000 0.255 205 P C -0.918 176.213 177.300 -0.281 0.000 1.248 205 P CA 0.283 63.176 63.100 -0.345 0.000 0.807 205 P CB 0.020 31.389 31.700 -0.552 0.000 1.150 206 Y N -0.404 119.928 120.300 0.054 0.000 2.376 206 Y HA 0.668 5.219 4.550 0.001 0.000 0.340 206 Y C 1.028 176.955 175.900 0.045 0.000 0.965 206 Y CA -1.369 56.750 58.100 0.031 0.000 1.078 206 Y CB 2.205 40.680 38.460 0.025 0.000 1.193 206 Y HN -0.186 nan 8.280 nan 0.000 0.452 207 G N 0.561 109.447 108.800 0.144 0.000 2.511 207 G HA2 0.519 4.479 3.960 0.002 0.000 0.318 207 G HA3 0.519 4.479 3.960 0.002 0.000 0.318 207 G C -1.173 173.694 174.900 -0.056 0.000 1.210 207 G CA -1.019 44.120 45.100 0.067 0.000 0.969 207 G HN 0.561 nan 8.290 nan 0.000 0.484 208 S N -1.063 114.594 115.700 -0.072 0.000 2.530 208 S HA 0.595 5.066 4.470 0.002 0.000 0.322 208 S C -0.229 174.163 174.600 -0.346 0.000 1.085 208 S CA -0.728 57.311 58.200 -0.269 0.000 1.096 208 S CB 0.502 63.730 63.200 0.047 0.000 0.988 208 S HN 0.683 nan 8.310 nan 0.000 0.466 209 c N 2.633 120.889 118.600 -0.573 0.000 2.401 209 c HA 1.012 5.583 4.570 0.002 0.000 0.356 209 c C 0.435 174.325 174.090 -0.333 0.000 1.192 209 c CA -0.379 55.651 56.329 -0.498 0.000 2.028 209 c CB 0.090 42.101 42.510 -0.832 0.000 2.344 209 c HN 1.463 nan 8.230 nan 0.000 0.525 210 c N -0.648 117.873 118.600 -0.131 0.000 2.684 210 c HA 0.605 5.176 4.570 0.002 0.000 0.288 210 c C -0.306 173.784 174.090 0.001 0.000 1.240 210 c CA -0.860 55.474 56.329 0.007 0.000 1.226 210 c CB -0.269 42.270 42.510 0.049 0.000 1.246 210 c HN 1.723 nan 8.230 nan 0.000 0.477 211 A N 0.561 123.399 122.820 0.031 0.000 2.466 211 A HA 0.581 4.901 4.320 0.002 0.000 0.238 211 A C 0.095 177.700 177.584 0.034 0.000 1.074 211 A CA 0.684 52.741 52.037 0.033 0.000 0.774 211 A CB 0.199 19.218 19.000 0.031 0.000 1.015 211 A HN 1.108 nan 8.150 nan 0.000 0.498 212 E N 1.255 121.489 120.200 0.055 0.000 2.274 212 E HA 0.455 4.806 4.350 0.002 0.000 0.269 212 E C -1.625 175.089 176.600 0.191 0.000 0.891 212 E CA -0.491 55.939 56.400 0.050 0.000 0.784 212 E CB 0.981 30.566 29.700 -0.193 0.000 1.225 212 E HN 0.545 nan 8.360 nan 0.000 0.412 213 I N 4.012 124.740 120.570 0.264 0.000 2.405 213 I HA 0.220 4.391 4.170 0.002 0.000 0.280 213 I C -0.574 175.803 176.117 0.433 0.000 1.027 213 I CA -0.626 60.883 61.300 0.349 0.000 1.161 213 I CB 1.179 39.335 38.000 0.259 0.000 1.300 213 I HN 0.463 nan 8.210 nan 0.000 0.463 214 D N 6.610 127.269 120.400 0.433 0.000 2.551 214 D HA 0.084 4.725 4.640 0.002 0.000 0.223 214 D C 1.633 178.266 176.300 0.554 0.000 1.144 214 D CA 0.005 54.240 54.000 0.392 0.000 1.025 214 D CB 1.521 42.517 40.800 0.326 0.000 1.085 214 D HN 0.233 nan 8.370 nan 0.000 0.506 215 V N 0.626 120.842 119.914 0.504 0.000 2.231 215 V HA -0.194 3.927 4.120 0.002 0.000 0.248 215 V C 1.071 177.423 176.094 0.430 0.000 1.054 215 V CA 1.208 63.713 62.300 0.342 0.000 1.015 215 V CB -0.068 31.923 31.823 0.280 0.000 0.638 215 V HN 0.625 nan 8.190 nan 0.000 0.444 216 W N 1.036 122.460 121.300 0.207 0.000 2.453 216 W HA 0.464 5.125 4.660 0.001 0.000 0.310 216 W C -0.471 176.250 176.519 0.337 0.000 1.000 216 W CA -0.750 56.773 57.345 0.297 0.000 1.367 216 W CB 1.120 30.779 29.460 0.332 0.000 1.269 216 W HN 0.224 nan 8.180 nan 0.000 0.418 217 E N 2.809 123.089 120.200 0.133 0.000 2.191 217 E HA 0.502 4.853 4.350 0.002 0.000 0.274 217 E C -0.406 176.105 176.600 -0.148 0.000 0.948 217 E CA -0.031 56.434 56.400 0.110 0.000 0.802 217 E CB 2.124 31.985 29.700 0.270 0.000 1.137 217 E HN 0.412 nan 8.360 nan 0.000 0.397 218 S N 2.661 118.314 115.700 -0.079 0.000 2.688 218 S HA 0.382 4.853 4.470 0.002 0.000 0.266 218 S C -1.452 173.156 174.600 0.013 0.000 1.061 218 S CA -1.135 56.978 58.200 -0.144 0.000 0.844 218 S CB 1.145 64.081 63.200 -0.440 0.000 1.103 218 S HN 0.636 nan 8.310 nan 0.000 0.471 219 N N -0.256 118.495 118.700 0.084 0.000 3.204 219 N HA 0.596 5.337 4.740 0.002 0.000 0.285 219 N C 0.111 175.791 175.510 0.283 0.000 1.536 219 N CA -0.415 52.725 53.050 0.149 0.000 0.832 219 N CB 0.948 39.515 38.487 0.133 0.000 1.645 219 N HN 1.294 nan 8.380 nan 0.000 0.586 220 A N -0.753 122.155 122.820 0.148 0.000 2.265 220 A HA 0.195 4.516 4.320 0.002 0.000 0.213 220 A C -0.287 177.041 177.584 -0.426 0.000 1.255 220 A CA 0.308 52.269 52.037 -0.127 0.000 0.862 220 A CB -1.069 17.738 19.000 -0.322 0.000 0.852 220 A HN 0.556 nan 8.150 nan 0.000 0.484 221 Y N -1.921 118.519 120.300 0.234 0.000 2.563 221 Y HA 0.558 5.109 4.550 0.001 0.000 0.250 221 Y C 0.667 176.788 175.900 0.368 0.000 1.126 221 Y CA 0.256 58.487 58.100 0.219 0.000 1.231 221 Y CB 0.667 39.169 38.460 0.069 0.000 1.288 221 Y HN 0.348 nan 8.280 nan 0.000 0.537 222 A N 0.261 123.381 122.820 0.500 0.000 2.581 222 A HA 0.578 4.899 4.320 0.002 0.000 0.294 222 A C -1.497 175.918 177.584 -0.282 0.000 1.035 222 A CA -0.756 51.323 52.037 0.070 0.000 0.684 222 A CB 0.291 19.305 19.000 0.024 0.000 1.282 222 A HN 0.188 nan 8.150 nan 0.000 0.417 223 F N -0.811 118.767 119.950 -0.619 0.000 2.814 223 F HA 1.010 5.538 4.527 0.002 0.000 0.353 223 F C -0.089 175.588 175.800 -0.206 0.000 1.177 223 F CA -0.977 56.654 58.000 -0.614 0.000 1.036 223 F CB 1.419 39.761 39.000 -1.097 0.000 1.455 223 F HN 1.686 nan 8.300 nan 0.000 0.520 224 A N 0.880 123.742 122.820 0.069 0.000 2.534 224 A HA 0.434 4.755 4.320 0.002 0.000 0.300 224 A C -2.035 175.850 177.584 0.501 0.000 1.054 224 A CA -0.422 51.729 52.037 0.190 0.000 0.858 224 A CB -0.074 19.024 19.000 0.164 0.000 1.333 224 A HN 0.951 nan 8.150 nan 0.000 0.391 225 F N 2.455 122.677 119.950 0.455 0.000 2.420 225 F HA 0.552 5.080 4.527 0.002 0.000 0.352 225 F C 0.064 176.056 175.800 0.320 0.000 1.108 225 F CA 0.210 58.484 58.000 0.457 0.000 1.162 225 F CB 1.194 40.490 39.000 0.492 0.000 1.118 225 F HN 0.504 nan 8.300 nan 0.000 0.510 226 T N 6.934 121.871 114.554 0.638 0.000 3.089 226 T HA 0.239 4.590 4.350 0.002 0.000 0.340 226 T C -2.759 172.069 174.700 0.214 0.000 1.008 226 T CA -1.098 61.166 62.100 0.273 0.000 1.096 226 T CB 1.262 70.291 68.868 0.269 0.000 1.024 226 T HN 0.335 nan 8.240 nan 0.000 0.477 227 P HA 0.328 nan 4.420 nan 0.000 0.276 227 P C -1.011 176.297 177.300 0.013 0.000 1.244 227 P CA -0.429 62.711 63.100 0.067 0.000 0.801 227 P CB 0.932 32.577 31.700 -0.092 0.000 1.006 228 H N -0.046 119.066 119.070 0.070 0.000 3.096 228 H HA 0.501 5.058 4.556 0.002 0.000 0.335 228 H C -0.555 174.780 175.328 0.011 0.000 0.990 228 H CA -0.732 55.359 56.048 0.072 0.000 1.393 228 H CB 1.972 31.767 29.762 0.054 0.000 1.742 228 H HN 0.535 nan 8.280 nan 0.000 0.501 229 A N 1.986 124.842 122.820 0.060 0.000 2.352 229 A HA 0.789 5.110 4.320 0.002 0.000 0.299 229 A C -0.286 177.298 177.584 -0.001 0.000 1.160 229 A CA -0.402 51.633 52.037 -0.004 0.000 0.933 229 A CB 0.991 19.939 19.000 -0.086 0.000 1.387 229 A HN 0.734 nan 8.150 nan 0.000 0.487 230 c N -1.844 116.749 118.600 -0.011 0.000 3.044 230 c HA 0.611 5.182 4.570 0.002 0.000 0.315 230 c C 1.778 175.849 174.090 -0.032 0.000 1.320 230 c CA 0.346 56.676 56.329 0.003 0.000 1.582 230 c CB 1.490 44.035 42.510 0.060 0.000 2.039 230 c HN 0.979 nan 8.230 nan 0.000 0.466 231 T N -2.470 112.060 114.554 -0.039 0.000 3.148 231 T HA 0.094 4.444 4.350 0.002 0.000 0.253 231 T C 0.375 175.022 174.700 -0.088 0.000 1.134 231 T CA 0.664 62.725 62.100 -0.066 0.000 1.051 231 T CB -0.342 68.487 68.868 -0.065 0.000 0.959 231 T HN 0.673 nan 8.240 nan 0.000 0.525 232 T N 2.321 116.813 114.554 -0.104 0.000 2.965 232 T HA 0.365 4.716 4.350 0.002 0.000 0.306 232 T C 0.275 174.966 174.700 -0.015 0.000 0.991 232 T CA -0.814 61.212 62.100 -0.124 0.000 1.001 232 T CB 1.503 70.176 68.868 -0.325 0.000 0.984 232 T HN 0.054 nan 8.240 nan 0.000 0.446 233 N N 1.711 120.416 118.700 0.008 0.000 2.395 233 N HA -0.017 4.724 4.740 0.002 0.000 0.175 233 N C 0.587 176.143 175.510 0.077 0.000 1.029 233 N CA 0.378 53.451 53.050 0.039 0.000 0.897 233 N CB 0.448 38.943 38.487 0.013 0.000 0.991 233 N HN 0.693 nan 8.380 nan 0.000 0.441 234 E N 1.235 121.485 120.200 0.085 0.000 2.384 234 E HA -0.112 4.239 4.350 0.002 0.000 0.266 234 E C -0.119 176.613 176.600 0.220 0.000 1.012 234 E CA -0.452 56.024 56.400 0.127 0.000 0.901 234 E CB 0.371 30.128 29.700 0.095 0.000 0.967 234 E HN 0.196 nan 8.360 nan 0.000 0.435 235 Y N 4.014 124.372 120.300 0.097 0.000 3.119 235 Y HA -0.209 4.342 4.550 0.002 0.000 0.348 235 Y C 0.270 176.295 175.900 0.208 0.000 1.267 235 Y CA 1.397 59.556 58.100 0.099 0.000 1.578 235 Y CB 0.252 38.766 38.460 0.090 0.000 1.198 235 Y HN 0.669 nan 8.280 nan 0.000 0.615 236 H N 3.172 121.949 119.070 -0.488 0.000 3.121 236 H HA 0.375 4.932 4.556 0.002 0.000 0.337 236 H C -2.109 172.970 175.328 -0.415 0.000 1.198 236 H CA -1.005 54.872 56.048 -0.284 0.000 1.274 236 H CB 0.005 29.716 29.762 -0.086 0.000 1.954 236 H HN 0.486 nan 8.280 nan 0.000 0.531 237 V N 2.821 122.590 119.914 -0.243 0.000 2.432 237 V HA 0.185 4.305 4.120 0.002 0.000 0.271 237 V C 1.379 177.439 176.094 -0.057 0.000 1.046 237 V CA -0.366 61.800 62.300 -0.225 0.000 0.945 237 V CB 0.043 31.763 31.823 -0.172 0.000 0.992 237 V HN 0.885 nan 8.190 nan 0.000 0.471 238 c N 3.121 121.666 118.600 -0.091 0.000 2.351 238 c HA 0.831 5.402 4.570 0.002 0.000 0.359 238 c C 0.003 174.132 174.090 0.066 0.000 1.193 238 c CA -0.818 55.520 56.329 0.015 0.000 2.270 238 c CB 0.892 43.381 42.510 -0.035 0.000 2.369 238 c HN 0.817 nan 8.230 nan 0.000 0.553 239 E N 1.122 121.367 120.200 0.076 0.000 2.114 239 E HA 0.425 4.776 4.350 0.002 0.000 0.266 239 E C 0.965 177.598 176.600 0.056 0.000 0.896 239 E CA 0.335 56.791 56.400 0.094 0.000 0.750 239 E CB 0.910 30.663 29.700 0.089 0.000 1.121 239 E HN 1.027 nan 8.360 nan 0.000 0.413 240 T N 1.195 115.774 114.554 0.042 0.000 4.794 240 T HA -0.432 3.919 4.350 0.002 0.000 0.176 240 T C 1.567 176.273 174.700 0.010 0.000 1.722 240 T CA 2.815 64.920 62.100 0.008 0.000 1.133 240 T CB -1.947 66.912 68.868 -0.016 0.000 1.246 240 T HN 0.643 nan 8.240 nan 0.000 0.507 241 T N 0.416 114.977 114.554 0.011 0.000 3.155 241 T HA 0.032 4.383 4.350 0.002 0.000 0.264 241 T C 1.085 175.797 174.700 0.019 0.000 1.160 241 T CA 1.100 63.207 62.100 0.012 0.000 1.075 241 T CB -0.341 68.534 68.868 0.012 0.000 0.921 241 T HN 0.632 nan 8.240 nan 0.000 0.533 242 N N 0.355 119.070 118.700 0.026 0.000 2.275 242 N HA 0.191 4.932 4.740 0.002 0.000 0.236 242 N C -0.790 174.739 175.510 0.032 0.000 1.154 242 N CA -0.194 52.876 53.050 0.034 0.000 0.866 242 N CB 0.501 39.013 38.487 0.042 0.000 1.093 242 N HN 0.372 nan 8.380 nan 0.000 0.515 243 c N 0.648 119.256 118.600 0.014 0.000 2.298 243 c HA 0.642 5.213 4.570 0.002 0.000 0.323 243 c C 1.448 175.524 174.090 -0.024 0.000 1.284 243 c CA -0.896 55.428 56.329 -0.008 0.000 1.577 243 c CB 0.645 43.150 42.510 -0.008 0.000 2.249 243 c HN 0.349 nan 8.230 nan 0.000 0.497 244 G N 1.651 110.426 108.800 -0.041 0.000 2.666 244 G HA2 0.709 4.670 3.960 0.002 0.000 0.207 244 G HA3 0.709 4.670 3.960 0.002 0.000 0.207 244 G C 0.416 175.232 174.900 -0.139 0.000 1.481 244 G CA 0.437 45.492 45.100 -0.076 0.000 1.071 244 G HN 1.653 nan 8.290 nan 0.000 0.572 245 G N -2.253 106.420 108.800 -0.211 0.000 2.545 245 G HA2 -0.076 3.885 3.960 0.002 0.000 0.216 245 G HA3 -0.076 3.885 3.960 0.002 0.000 0.216 245 G C 0.827 175.522 174.900 -0.341 0.000 1.314 245 G CA 0.733 45.662 45.100 -0.284 0.000 0.906 245 G HN 1.015 nan 8.290 nan 0.000 0.563 246 T N -0.456 113.819 114.554 -0.465 0.000 2.976 246 T HA 0.154 4.505 4.350 0.002 0.000 0.257 246 T C 1.778 176.210 174.700 -0.446 0.000 1.051 246 T CA 2.058 63.849 62.100 -0.514 0.000 1.141 246 T CB -0.174 68.268 68.868 -0.711 0.000 0.881 246 T HN 0.403 nan 8.240 nan 0.000 0.461 247 Y N 1.766 121.850 120.300 -0.360 0.000 2.502 247 Y HA 0.436 4.987 4.550 0.002 0.000 0.295 247 Y C 1.177 177.028 175.900 -0.082 0.000 1.193 247 Y CA -0.880 57.071 58.100 -0.249 0.000 1.295 247 Y CB -0.510 37.841 38.460 -0.182 0.000 1.059 247 Y HN 0.043 nan 8.280 nan 0.000 0.514 248 S N -0.840 114.872 115.700 0.021 0.000 2.726 248 S HA 0.160 4.631 4.470 0.002 0.000 0.308 248 S C 1.225 175.827 174.600 0.003 0.000 1.115 248 S CA -0.826 57.379 58.200 0.008 0.000 0.965 248 S CB 2.140 65.319 63.200 -0.034 0.000 1.145 248 S HN 0.358 nan 8.310 nan 0.000 0.532 249 E N 0.360 120.560 120.200 0.001 0.000 2.107 249 E HA -0.116 4.235 4.350 0.002 0.000 0.191 249 E C -0.429 176.165 176.600 -0.011 0.000 0.982 249 E CA 0.890 57.292 56.400 0.004 0.000 0.809 249 E CB 0.198 29.902 29.700 0.007 0.000 0.756 249 E HN 0.446 nan 8.360 nan 0.000 0.459 250 D N -0.081 120.303 120.400 -0.027 0.000 2.462 250 D HA 0.136 4.777 4.640 0.002 0.000 0.245 250 D C 0.447 176.667 176.300 -0.133 0.000 1.122 250 D CA -0.329 53.650 54.000 -0.036 0.000 0.864 250 D CB 0.848 41.661 40.800 0.021 0.000 1.098 250 D HN -0.064 nan 8.370 nan 0.000 0.541 251 R N 2.424 122.734 120.500 -0.317 0.000 2.127 251 R HA -0.112 4.229 4.340 0.002 0.000 0.238 251 R C 0.722 176.676 176.300 -0.576 0.000 1.134 251 R CA 1.311 57.047 56.100 -0.607 0.000 0.975 251 R CB 0.101 29.754 30.300 -1.079 0.000 0.865 251 R HN 0.453 nan 8.270 nan 0.000 0.447 252 F N -1.247 118.705 119.950 0.003 0.000 2.706 252 F HA 0.339 4.867 4.527 0.002 0.000 0.308 252 F C 0.621 176.424 175.800 0.004 0.000 1.095 252 F CA -0.608 57.396 58.000 0.007 0.000 1.244 252 F CB 0.568 39.578 39.000 0.017 0.000 1.063 252 F HN -0.129 nan 8.300 nan 0.000 0.582 253 A N 1.388 124.281 122.820 0.122 0.000 2.343 253 A HA 0.671 4.992 4.320 0.002 0.000 0.305 253 A C 0.519 178.131 177.584 0.046 0.000 1.308 253 A CA 0.536 52.620 52.037 0.078 0.000 0.949 253 A CB -0.680 18.354 19.000 0.056 0.000 1.148 253 A HN 0.450 nan 8.150 nan 0.000 0.545 254 G N 1.346 110.178 108.800 0.054 0.000 2.336 254 G HA2 0.268 4.229 3.960 0.002 0.000 0.286 254 G HA3 0.268 4.229 3.960 0.002 0.000 0.286 254 G C 0.092 175.025 174.900 0.056 0.000 1.269 254 G CA -0.309 44.819 45.100 0.047 0.000 0.873 254 G HN 0.386 nan 8.290 nan 0.000 0.494 255 K N -1.359 119.086 120.400 0.076 0.000 2.308 255 K HA 0.295 4.616 4.320 0.002 0.000 0.197 255 K C 0.355 176.991 176.600 0.060 0.000 1.049 255 K CA 0.475 56.804 56.287 0.070 0.000 0.991 255 K CB 0.353 32.920 32.500 0.112 0.000 0.836 255 K HN 0.400 nan 8.250 nan 0.000 0.500 256 c N 1.535 120.174 118.600 0.064 0.000 2.365 256 c HA 0.224 4.794 4.570 0.002 0.000 0.349 256 c C 0.003 174.132 174.090 0.066 0.000 1.191 256 c CA -1.259 55.100 56.329 0.050 0.000 2.114 256 c CB 0.977 43.500 42.510 0.022 0.000 2.367 256 c HN 0.348 nan 8.230 nan 0.000 0.530 257 D N 1.068 121.525 120.400 0.094 0.000 2.453 257 D HA 0.325 4.966 4.640 0.002 0.000 0.223 257 D C 0.932 177.361 176.300 0.215 0.000 1.183 257 D CA -0.120 53.977 54.000 0.160 0.000 0.933 257 D CB 0.654 41.545 40.800 0.152 0.000 1.038 257 D HN 0.625 nan 8.370 nan 0.000 0.513 258 A N 4.213 127.109 122.820 0.127 0.000 2.131 258 A HA -0.202 4.119 4.320 0.002 0.000 0.220 258 A C 1.631 179.318 177.584 0.171 0.000 1.158 258 A CA 1.065 53.133 52.037 0.052 0.000 0.665 258 A CB -0.128 18.792 19.000 -0.134 0.000 0.795 258 A HN 0.543 nan 8.150 nan 0.000 0.460 259 N N -1.055 117.780 118.700 0.224 0.000 2.414 259 N HA 0.247 4.988 4.740 0.002 0.000 0.177 259 N C 1.225 176.751 175.510 0.027 0.000 1.062 259 N CA 0.955 54.101 53.050 0.161 0.000 0.890 259 N CB -0.275 38.355 38.487 0.239 0.000 1.070 259 N HN 0.577 nan 8.380 nan 0.000 0.454 260 G N 0.860 109.665 108.800 0.008 0.000 2.682 260 G HA2 -0.304 3.657 3.960 0.002 0.000 0.256 260 G HA3 -0.304 3.657 3.960 0.002 0.000 0.256 260 G C -0.378 174.503 174.900 -0.033 0.000 1.333 260 G CA 0.047 45.027 45.100 -0.199 0.000 0.904 260 G HN 0.465 nan 8.290 nan 0.000 0.569 261 c N 2.289 120.778 118.600 -0.184 0.000 2.250 261 c HA 0.622 5.193 4.570 0.002 0.000 0.319 261 c C -0.126 173.912 174.090 -0.086 0.000 1.124 261 c CA -0.306 55.884 56.329 -0.232 0.000 1.527 261 c CB -1.127 40.955 42.510 -0.713 0.000 2.001 261 c HN 0.847 nan 8.230 nan 0.000 0.435 262 D N 3.037 123.449 120.400 0.019 0.000 2.163 262 D HA 0.179 4.820 4.640 0.002 0.000 0.248 262 D C -1.071 175.335 176.300 0.176 0.000 1.035 262 D CA -0.403 53.663 54.000 0.110 0.000 0.872 262 D CB 0.975 41.839 40.800 0.108 0.000 1.183 262 D HN 0.565 nan 8.370 nan 0.000 0.445 263 Y N 1.811 122.219 120.300 0.181 0.000 2.721 263 Y HA 0.189 4.740 4.550 0.001 0.000 0.328 263 Y C -0.249 175.727 175.900 0.126 0.000 1.003 263 Y CA -0.823 57.392 58.100 0.191 0.000 1.275 263 Y CB 0.529 39.141 38.460 0.252 0.000 1.097 263 Y HN 0.391 nan 8.280 nan 0.000 0.514 264 N N 6.792 125.480 118.700 -0.019 0.000 2.437 264 N HA 0.239 4.980 4.740 0.002 0.000 0.259 264 N C -2.312 173.102 175.510 -0.160 0.000 0.983 264 N CA -2.186 50.775 53.050 -0.149 0.000 0.937 264 N CB 2.115 40.556 38.487 -0.077 0.000 1.122 264 N HN 0.279 nan 8.380 nan 0.000 0.499 265 P HA -0.173 nan 4.420 nan 0.000 0.214 265 P C 0.955 178.300 177.300 0.075 0.000 1.169 265 P CA 1.369 64.480 63.100 0.019 0.000 0.908 265 P CB -0.064 31.724 31.700 0.145 0.000 0.791 266 Y N 0.258 120.556 120.300 -0.003 0.000 2.128 266 Y HA -0.201 4.350 4.550 0.002 0.000 0.284 266 Y C 2.654 178.601 175.900 0.077 0.000 1.154 266 Y CA 1.606 59.735 58.100 0.049 0.000 1.149 266 Y CB -0.635 37.853 38.460 0.046 0.000 0.976 266 Y HN -0.241 nan 8.280 nan 0.000 0.505 267 R N -0.606 120.068 120.500 0.289 0.000 2.127 267 R HA -0.160 4.181 4.340 0.002 0.000 0.238 267 R C 1.559 178.129 176.300 0.450 0.000 1.134 267 R CA 1.474 57.710 56.100 0.227 0.000 0.975 267 R CB -0.120 30.196 30.300 0.026 0.000 0.865 267 R HN 0.346 nan 8.270 nan 0.000 0.447 268 M N -1.568 118.214 119.600 0.303 0.000 2.428 268 M HA 0.148 4.629 4.480 0.002 0.000 0.239 268 M C 0.843 177.190 176.300 0.078 0.000 1.121 268 M CA 0.718 56.256 55.300 0.397 0.000 1.019 268 M CB 1.503 34.016 32.600 -0.145 0.000 1.485 268 M HN 0.436 nan 8.290 nan 0.000 0.484 269 G N 0.959 109.715 108.800 -0.072 0.000 2.613 269 G HA2 -0.138 3.823 3.960 0.002 0.000 0.199 269 G HA3 -0.138 3.823 3.960 0.002 0.000 0.199 269 G C -0.167 174.572 174.900 -0.268 0.000 0.991 269 G CA -0.647 44.214 45.100 -0.398 0.000 0.756 269 G HN 0.460 nan 8.290 nan 0.000 0.515 270 N N 1.391 119.988 118.700 -0.170 0.000 2.617 270 N HA 0.323 5.064 4.740 0.002 0.000 0.263 270 N C -2.551 172.865 175.510 -0.157 0.000 1.074 270 N CA -1.153 51.818 53.050 -0.132 0.000 0.841 270 N CB 3.004 41.459 38.487 -0.053 0.000 1.221 270 N HN 0.106 nan 8.380 nan 0.000 0.529 271 P HA 0.136 nan 4.420 nan 0.000 0.261 271 P C -0.532 176.667 177.300 -0.168 0.000 1.268 271 P CA 0.468 63.191 63.100 -0.629 0.000 0.833 271 P CB 0.346 31.571 31.700 -0.791 0.000 1.231 272 D N -1.883 118.501 120.400 -0.027 0.000 2.501 272 D HA 0.085 4.725 4.640 0.002 0.000 0.224 272 D C 0.943 177.322 176.300 0.131 0.000 1.202 272 D CA -0.436 53.592 54.000 0.046 0.000 0.829 272 D CB -0.581 40.232 40.800 0.021 0.000 1.023 272 D HN -0.002 nan 8.370 nan 0.000 0.499 273 F N 0.858 120.827 119.950 0.032 0.000 2.092 273 F HA 0.214 4.742 4.527 0.002 0.000 0.286 273 F C 0.156 176.009 175.800 0.089 0.000 1.116 273 F CA 0.157 58.202 58.000 0.075 0.000 1.185 273 F CB -0.150 38.935 39.000 0.141 0.000 1.034 273 F HN -0.050 nan 8.300 nan 0.000 0.479 274 Y N 0.931 121.115 120.300 -0.193 0.000 2.334 274 Y HA 0.529 5.080 4.550 0.001 0.000 0.328 274 Y C 0.173 176.004 175.900 -0.115 0.000 1.130 274 Y CA 0.167 58.094 58.100 -0.287 0.000 1.163 274 Y CB 0.932 39.409 38.460 0.028 0.000 1.207 274 Y HN 0.514 nan 8.280 nan 0.000 0.471 275 G N 3.243 111.679 108.800 -0.607 0.000 2.361 275 G HA2 0.013 3.974 3.960 0.002 0.000 0.331 275 G HA3 0.013 3.974 3.960 0.002 0.000 0.331 275 G C -1.774 172.823 174.900 -0.505 0.000 1.324 275 G CA -1.481 43.357 45.100 -0.437 0.000 0.984 275 G HN 0.478 nan 8.290 nan 0.000 0.586 276 K N 0.855 120.956 120.400 -0.499 0.000 2.367 276 K HA 0.456 4.777 4.320 0.002 0.000 0.275 276 K C 1.239 177.712 176.600 -0.213 0.000 1.125 276 K CA 1.334 57.416 56.287 -0.342 0.000 1.133 276 K CB -0.147 32.220 32.500 -0.222 0.000 0.875 276 K HN 2.252 nan 8.250 nan 0.000 0.467 277 G N 2.763 111.428 108.800 -0.226 0.000 2.338 277 G HA2 -0.287 3.674 3.960 0.002 0.000 0.296 277 G HA3 -0.287 3.674 3.960 0.002 0.000 0.296 277 G C 0.095 174.897 174.900 -0.164 0.000 1.040 277 G CA 0.203 45.199 45.100 -0.173 0.000 1.004 277 G HN 0.399 nan 8.290 nan 0.000 0.509 278 K N -1.068 119.193 120.400 -0.231 0.000 2.512 278 K HA 0.585 4.906 4.320 0.002 0.000 0.272 278 K C 1.966 178.433 176.600 -0.222 0.000 1.033 278 K CA 0.000 56.174 56.287 -0.189 0.000 1.096 278 K CB -0.678 31.713 32.500 -0.182 0.000 1.498 278 K HN 0.002 nan 8.250 nan 0.000 0.629 279 T N 1.327 115.773 114.554 -0.180 0.000 2.635 279 T HA -0.128 4.223 4.350 0.002 0.000 0.267 279 T C 0.927 175.410 174.700 -0.361 0.000 1.040 279 T CA 1.115 63.131 62.100 -0.142 0.000 1.156 279 T CB -0.072 68.882 68.868 0.144 0.000 0.863 279 T HN 0.113 nan 8.240 nan 0.000 0.430 280 L N 3.074 123.846 121.223 -0.750 0.000 2.598 280 L HA 0.226 4.567 4.340 0.002 0.000 0.241 280 L C -0.239 176.132 176.870 -0.831 0.000 1.244 280 L CA -0.177 54.093 54.840 -0.949 0.000 1.198 280 L CB -0.641 40.557 42.059 -1.435 0.000 1.448 280 L HN 0.145 nan 8.230 nan 0.000 0.406 281 D N 1.171 121.239 120.400 -0.554 0.000 2.426 281 D HA -0.093 4.548 4.640 0.002 0.000 0.261 281 D C 1.469 177.481 176.300 -0.480 0.000 1.245 281 D CA 0.317 54.053 54.000 -0.439 0.000 0.917 281 D CB 1.163 41.804 40.800 -0.265 0.000 1.123 281 D HN 0.564 nan 8.370 nan 0.000 0.508 282 T N 0.083 114.311 114.554 -0.544 0.000 3.085 282 T HA -0.028 4.323 4.350 0.002 0.000 0.263 282 T C 1.285 175.891 174.700 -0.155 0.000 1.127 282 T CA 0.032 61.889 62.100 -0.405 0.000 1.103 282 T CB 0.020 68.506 68.868 -0.636 0.000 0.921 282 T HN 0.161 nan 8.240 nan 0.000 0.510 283 S N 2.186 117.774 115.700 -0.187 0.000 2.767 283 S HA 0.284 4.755 4.470 0.002 0.000 0.253 283 S C 0.410 174.963 174.600 -0.078 0.000 1.082 283 S CA -0.738 57.383 58.200 -0.132 0.000 1.148 283 S CB -0.267 62.847 63.200 -0.143 0.000 0.808 283 S HN 0.597 nan 8.310 nan 0.000 0.466 284 R N 0.012 120.493 120.500 -0.031 0.000 3.014 284 R HA 0.461 4.802 4.340 0.002 0.000 0.262 284 R C -1.154 175.162 176.300 0.027 0.000 1.066 284 R CA -1.085 55.006 56.100 -0.014 0.000 0.939 284 R CB 0.568 30.857 30.300 -0.019 0.000 1.372 284 R HN 0.005 nan 8.270 nan 0.000 0.431 285 K N 0.305 120.696 120.400 -0.015 0.000 2.087 285 K HA 0.546 4.867 4.320 0.002 0.000 0.255 285 K C -1.079 175.514 176.600 -0.012 0.000 0.988 285 K CA -0.405 55.818 56.287 -0.107 0.000 0.915 285 K CB 0.720 33.147 32.500 -0.122 0.000 1.043 285 K HN 0.430 nan 8.250 nan 0.000 0.457 286 F N -2.002 117.882 119.950 -0.109 0.000 2.715 286 F HA 0.485 5.013 4.527 0.002 0.000 0.318 286 F C -1.010 174.660 175.800 -0.216 0.000 1.141 286 F CA -1.160 56.747 58.000 -0.155 0.000 0.950 286 F CB 1.241 40.132 39.000 -0.183 0.000 1.374 286 F HN 0.239 nan 8.300 nan 0.000 0.477 287 T N 1.817 116.330 114.554 -0.068 0.000 2.829 287 T HA 0.661 5.012 4.350 0.002 0.000 0.282 287 T C -0.742 173.677 174.700 -0.469 0.000 0.990 287 T CA -0.614 61.261 62.100 -0.375 0.000 1.028 287 T CB 1.532 70.039 68.868 -0.601 0.000 0.951 287 T HN 0.612 nan 8.240 nan 0.000 0.460 288 V N 2.534 121.911 119.914 -0.894 0.000 2.555 288 V HA 0.782 4.903 4.120 0.002 0.000 0.302 288 V C -0.230 175.269 176.094 -0.991 0.000 1.038 288 V CA -0.959 60.722 62.300 -1.032 0.000 0.887 288 V CB 1.389 32.366 31.823 -1.409 0.000 0.991 288 V HN 0.741 nan 8.190 nan 0.000 0.434 289 V N 1.715 121.073 119.914 -0.926 0.000 2.914 289 V HA 0.877 4.998 4.120 0.002 0.000 0.314 289 V C -0.199 175.654 176.094 -0.402 0.000 1.084 289 V CA -0.553 61.389 62.300 -0.596 0.000 0.963 289 V CB 2.061 33.524 31.823 -0.601 0.000 1.025 289 V HN 0.950 nan 8.190 nan 0.000 0.432 290 S N 1.930 117.533 115.700 -0.160 0.000 2.614 290 S HA 0.696 5.167 4.470 0.002 0.000 0.275 290 S C -0.824 173.688 174.600 -0.146 0.000 1.161 290 S CA -0.911 57.289 58.200 0.000 0.000 0.969 290 S CB 1.762 65.002 63.200 0.066 0.000 1.059 290 S HN 0.751 nan 8.310 nan 0.000 0.482 291 R N 1.416 121.921 120.500 0.008 0.000 2.534 291 R HA 0.567 4.908 4.340 0.002 0.000 0.301 291 R C -1.396 174.930 176.300 0.043 0.000 0.961 291 R CA -0.494 55.458 56.100 -0.247 0.000 0.871 291 R CB 1.269 31.548 30.300 -0.035 0.000 1.170 291 R HN 0.654 nan 8.270 nan 0.000 0.446 292 F N 1.881 121.954 119.950 0.205 0.000 2.359 292 F HA 0.402 4.930 4.527 0.001 0.000 0.370 292 F C 0.306 176.186 175.800 0.133 0.000 1.077 292 F CA -0.870 57.242 58.000 0.185 0.000 1.136 292 F CB 0.893 40.000 39.000 0.178 0.000 1.387 292 F HN 0.324 nan 8.300 nan 0.000 0.468 293 E N 0.485 120.845 120.200 0.267 0.000 2.469 293 E HA 0.249 4.600 4.350 0.002 0.000 0.246 293 E C -0.859 175.861 176.600 0.199 0.000 0.969 293 E CA -1.237 55.273 56.400 0.184 0.000 0.881 293 E CB 1.211 30.988 29.700 0.128 0.000 1.320 293 E HN 0.451 nan 8.360 nan 0.000 0.421 294 E N 0.938 121.230 120.200 0.152 0.000 2.217 294 E HA -0.004 4.347 4.350 0.002 0.000 0.279 294 E C -0.775 175.928 176.600 0.173 0.000 1.068 294 E CA 0.056 56.552 56.400 0.160 0.000 0.882 294 E CB -0.043 29.723 29.700 0.109 0.000 1.039 294 E HN 0.425 nan 8.360 nan 0.000 0.418 295 N N 2.792 121.670 118.700 0.298 0.000 2.753 295 N HA -0.240 4.501 4.740 0.002 0.000 0.251 295 N C -1.178 174.345 175.510 0.022 0.000 1.097 295 N CA 1.375 54.509 53.050 0.140 0.000 0.786 295 N CB -0.776 37.690 38.487 -0.036 0.000 1.137 295 N HN 0.458 nan 8.380 nan 0.000 0.566 296 K N 0.168 120.684 120.400 0.193 0.000 2.687 296 K HA 0.431 4.752 4.320 0.002 0.000 0.249 296 K C -1.648 175.091 176.600 0.231 0.000 0.994 296 K CA -0.468 55.908 56.287 0.148 0.000 0.913 296 K CB 0.755 33.304 32.500 0.082 0.000 1.202 296 K HN -0.019 nan 8.250 nan 0.000 0.460 297 L N 3.139 124.514 121.223 0.254 0.000 2.305 297 L HA 0.514 4.855 4.340 0.002 0.000 0.284 297 L C -0.881 176.133 176.870 0.240 0.000 1.013 297 L CA 0.047 55.044 54.840 0.262 0.000 0.819 297 L CB 1.793 43.925 42.059 0.122 0.000 1.227 297 L HN 0.639 nan 8.230 nan 0.000 0.417 298 S N 2.997 118.899 115.700 0.336 0.000 2.536 298 S HA 0.753 5.224 4.470 0.002 0.000 0.287 298 S C -0.876 173.947 174.600 0.370 0.000 1.101 298 S CA -0.898 57.477 58.200 0.291 0.000 0.950 298 S CB 2.130 65.425 63.200 0.159 0.000 1.056 298 S HN 0.542 nan 8.310 nan 0.000 0.481 299 Q N 1.036 121.014 119.800 0.297 0.000 2.356 299 Q HA 0.665 5.006 4.340 0.002 0.000 0.270 299 Q C -1.953 174.031 176.000 -0.027 0.000 1.058 299 Q CA -0.852 55.011 55.803 0.100 0.000 0.802 299 Q CB 1.757 30.587 28.738 0.153 0.000 1.303 299 Q HN 0.885 nan 8.270 nan 0.000 0.444 300 Y N 0.579 120.641 120.300 -0.396 0.000 2.625 300 Y HA 0.747 5.298 4.550 0.002 0.000 0.338 300 Y C -2.023 173.456 175.900 -0.701 0.000 1.123 300 Y CA -1.248 56.586 58.100 -0.444 0.000 1.046 300 Y CB 1.102 39.446 38.460 -0.193 0.000 1.299 300 Y HN 0.426 nan 8.280 nan 0.000 0.464 301 F N 1.732 121.633 119.950 -0.081 0.000 2.575 301 F HA 0.737 5.265 4.527 0.001 0.000 0.330 301 F C -0.535 175.129 175.800 -0.226 0.000 1.056 301 F CA -1.249 56.584 58.000 -0.279 0.000 0.964 301 F CB 1.999 40.893 39.000 -0.176 0.000 1.258 301 F HN 0.345 nan 8.300 nan 0.000 0.484 302 I N 1.733 122.231 120.570 -0.120 0.000 2.448 302 I HA 0.308 4.479 4.170 0.002 0.000 0.281 302 I C -1.081 174.996 176.117 -0.067 0.000 1.027 302 I CA -0.418 60.787 61.300 -0.158 0.000 1.111 302 I CB 1.711 39.522 38.000 -0.316 0.000 1.236 302 I HN 0.570 nan 8.210 nan 0.000 0.452 303 Q N 6.393 126.167 119.800 -0.043 0.000 2.339 303 Q HA 0.236 4.577 4.340 0.002 0.000 0.268 303 Q C -1.153 174.832 176.000 -0.025 0.000 1.027 303 Q CA -0.462 55.330 55.803 -0.018 0.000 0.759 303 Q CB 1.115 29.811 28.738 -0.069 0.000 1.244 303 Q HN 0.534 nan 8.270 nan 0.000 0.464 304 D N 3.858 124.256 120.400 -0.004 0.000 2.828 304 D HA -0.196 4.445 4.640 0.002 0.000 0.241 304 D C 0.737 177.048 176.300 0.018 0.000 1.142 304 D CA 1.712 55.716 54.000 0.007 0.000 0.755 304 D CB -1.111 39.687 40.800 -0.004 0.000 1.014 304 D HN 1.100 nan 8.370 nan 0.000 0.420 305 G N 0.141 108.963 108.800 0.037 0.000 2.304 305 G HA2 -0.395 3.566 3.960 0.002 0.000 0.252 305 G HA3 -0.395 3.566 3.960 0.002 0.000 0.252 305 G C 0.543 175.486 174.900 0.072 0.000 1.014 305 G CA 0.569 45.720 45.100 0.084 0.000 0.619 305 G HN 0.563 nan 8.290 nan 0.000 0.525 306 R N 1.044 121.539 120.500 -0.008 0.000 2.349 306 R HA 0.444 4.785 4.340 0.002 0.000 0.299 306 R C 0.430 176.606 176.300 -0.207 0.000 1.027 306 R CA -0.543 55.519 56.100 -0.063 0.000 0.958 306 R CB 0.736 31.023 30.300 -0.022 0.000 1.047 306 R HN 0.250 nan 8.270 nan 0.000 0.468 307 K N 4.714 124.878 120.400 -0.393 0.000 2.298 307 K HA 0.194 4.515 4.320 0.002 0.000 0.280 307 K C -0.650 175.898 176.600 -0.086 0.000 1.032 307 K CA 0.012 56.044 56.287 -0.425 0.000 0.958 307 K CB 0.540 32.643 32.500 -0.662 0.000 0.978 307 K HN 0.494 nan 8.250 nan 0.000 0.472 308 I N 4.219 124.832 120.570 0.072 0.000 2.466 308 I HA 0.239 4.410 4.170 0.002 0.000 0.289 308 I C -0.265 176.057 176.117 0.342 0.000 1.026 308 I CA -0.810 60.629 61.300 0.231 0.000 1.078 308 I CB 1.935 40.109 38.000 0.290 0.000 1.249 308 I HN 0.651 nan 8.210 nan 0.000 0.429 309 E N 5.383 125.743 120.200 0.267 0.000 2.232 309 E HA 0.595 4.946 4.350 0.002 0.000 0.264 309 E C -1.074 175.655 176.600 0.216 0.000 0.973 309 E CA -1.044 55.484 56.400 0.214 0.000 0.849 309 E CB 2.606 32.354 29.700 0.080 0.000 1.198 309 E HN 0.333 nan 8.360 nan 0.000 0.407 310 I N 2.993 123.657 120.570 0.157 0.000 2.371 310 I HA 0.126 4.297 4.170 0.002 0.000 0.290 310 I C -2.063 173.968 176.117 -0.142 0.000 1.028 310 I CA -1.981 59.313 61.300 -0.011 0.000 1.345 310 I CB 0.426 38.584 38.000 0.263 0.000 1.407 310 I HN 0.229 nan 8.210 nan 0.000 0.501 311 P HA 0.090 nan 4.420 nan 0.000 0.267 311 P C -2.588 174.716 177.300 0.007 0.000 1.200 311 P CA -0.986 62.020 63.100 -0.157 0.000 0.772 311 P CB -0.388 31.175 31.700 -0.227 0.000 0.855 312 P HA 0.241 nan 4.420 nan 0.000 0.272 312 P C -2.385 174.982 177.300 0.113 0.000 1.240 312 P CA -1.406 61.764 63.100 0.116 0.000 0.791 312 P CB -1.153 30.579 31.700 0.054 0.000 0.978 313 P HA 0.101 nan 4.420 nan 0.000 0.274 313 P C 0.485 177.735 177.300 -0.084 0.000 1.237 313 P CA 0.114 63.238 63.100 0.041 0.000 0.793 313 P CB 0.052 31.836 31.700 0.140 0.000 0.977 314 T N -4.175 110.190 114.554 -0.316 0.000 3.092 314 T HA 0.182 4.533 4.350 0.002 0.000 0.258 314 T C -0.208 174.297 174.700 -0.325 0.000 1.031 314 T CA -0.405 61.494 62.100 -0.335 0.000 0.925 314 T CB -0.701 67.922 68.868 -0.408 0.000 1.036 314 T HN 0.271 nan 8.240 nan 0.000 0.544 315 W N 2.652 123.945 121.300 -0.013 0.000 2.345 315 W HA 0.532 5.193 4.660 0.001 0.000 0.308 315 W C 0.448 176.948 176.519 -0.033 0.000 1.273 315 W CA -1.045 56.286 57.345 -0.023 0.000 1.243 315 W CB 0.444 29.869 29.460 -0.058 0.000 1.260 315 W HN 0.016 nan 8.180 nan 0.000 0.509 316 E N 1.900 122.235 120.200 0.225 0.000 2.415 316 E HA 0.262 4.613 4.350 0.002 0.000 0.260 316 E C 1.029 177.687 176.600 0.096 0.000 1.016 316 E CA 1.449 57.919 56.400 0.118 0.000 0.924 316 E CB 0.344 30.098 29.700 0.090 0.000 0.961 316 E HN 0.657 nan 8.360 nan 0.000 0.459 317 G N 3.594 112.431 108.800 0.061 0.000 2.184 317 G HA2 -0.205 3.756 3.960 0.002 0.000 0.206 317 G HA3 -0.205 3.756 3.960 0.002 0.000 0.206 317 G C 0.093 175.006 174.900 0.023 0.000 0.995 317 G CA 0.141 45.261 45.100 0.032 0.000 0.651 317 G HN 0.432 nan 8.290 nan 0.000 0.511 318 M N 0.539 120.168 119.600 0.049 0.000 2.537 318 M HA 0.544 5.024 4.480 0.002 0.000 0.324 318 M C -2.319 174.010 176.300 0.049 0.000 1.187 318 M CA -2.042 53.282 55.300 0.041 0.000 0.993 318 M CB 0.815 33.453 32.600 0.063 0.000 1.666 318 M HN -0.120 nan 8.290 nan 0.000 0.461 319 P HA -0.013 nan 4.420 nan 0.000 0.270 319 P C -0.793 176.537 177.300 0.050 0.000 1.227 319 P CA -0.112 63.010 63.100 0.038 0.000 0.788 319 P CB 0.338 32.057 31.700 0.032 0.000 0.926 320 N N 0.409 119.128 118.700 0.033 0.000 3.322 320 N HA 0.228 4.968 4.740 0.002 0.000 0.290 320 N C -1.019 174.509 175.510 0.031 0.000 1.297 320 N CA -0.033 53.036 53.050 0.032 0.000 1.167 320 N CB -0.172 38.324 38.487 0.015 0.000 1.434 320 N HN 0.252 nan 8.380 nan 0.000 0.526 321 S N 0.020 115.752 115.700 0.054 0.000 2.580 321 S HA 0.106 4.576 4.470 0.002 0.000 0.281 321 S C -0.367 174.262 174.600 0.049 0.000 1.129 321 S CA -0.676 57.543 58.200 0.032 0.000 0.862 321 S CB 0.850 64.051 63.200 0.003 0.000 1.090 321 S HN 0.304 nan 8.310 nan 0.000 0.451 322 S N 2.101 117.752 115.700 -0.081 0.000 2.667 322 S HA 0.379 4.850 4.470 0.002 0.000 0.251 322 S C 0.063 174.336 174.600 -0.546 0.000 1.075 322 S CA -0.516 57.389 58.200 -0.491 0.000 1.130 322 S CB -0.416 62.580 63.200 -0.341 0.000 0.795 322 S HN 0.628 nan 8.310 nan 0.000 0.462 323 E N 0.916 120.974 120.200 -0.238 0.000 2.264 323 E HA 0.487 4.838 4.350 0.002 0.000 0.260 323 E C -0.639 175.954 176.600 -0.012 0.000 0.961 323 E CA -0.985 55.357 56.400 -0.096 0.000 0.834 323 E CB 1.076 30.758 29.700 -0.031 0.000 1.230 323 E HN 0.210 nan 8.360 nan 0.000 0.412 324 I N 2.427 123.026 120.570 0.049 0.000 2.330 324 I HA 0.213 4.383 4.170 0.002 0.000 0.286 324 I C 0.079 176.267 176.117 0.118 0.000 1.025 324 I CA -0.262 61.129 61.300 0.151 0.000 1.197 324 I CB 0.220 38.316 38.000 0.159 0.000 1.358 324 I HN 0.497 nan 8.210 nan 0.000 0.467 325 T N 2.990 117.439 114.554 -0.175 0.000 2.896 325 T HA 0.476 4.827 4.350 0.002 0.000 0.297 325 T C -2.381 171.859 174.700 -0.767 0.000 1.108 325 T CA -1.850 59.880 62.100 -0.617 0.000 1.004 325 T CB 2.623 71.329 68.868 -0.271 0.000 1.159 325 T HN 0.084 nan 8.240 nan 0.000 0.499 326 P HA -0.164 nan 4.420 nan 0.000 0.218 326 P C 1.020 178.242 177.300 -0.129 0.000 1.152 326 P CA 1.473 64.367 63.100 -0.344 0.000 0.857 326 P CB 0.074 31.636 31.700 -0.229 0.000 0.787 327 E N -0.627 119.489 120.200 -0.140 0.000 2.031 327 E HA -0.152 4.199 4.350 0.002 0.000 0.193 327 E C 2.017 178.601 176.600 -0.027 0.000 0.994 327 E CA 0.743 57.106 56.400 -0.061 0.000 0.800 327 E CB -1.236 28.431 29.700 -0.055 0.000 0.752 327 E HN 0.116 nan 8.360 nan 0.000 0.447 328 L N 1.089 122.295 121.223 -0.027 0.000 1.924 328 L HA -0.276 4.065 4.340 0.002 0.000 0.222 328 L C 2.153 179.038 176.870 0.024 0.000 1.081 328 L CA 2.101 56.958 54.840 0.029 0.000 0.780 328 L CB -0.875 41.234 42.059 0.084 0.000 0.891 328 L HN 0.379 nan 8.230 nan 0.000 0.434 329 c N 0.073 118.684 118.600 0.018 0.000 2.382 329 c HA -0.240 4.331 4.570 0.002 0.000 0.274 329 c C 2.980 177.123 174.090 0.088 0.000 1.180 329 c CA 1.269 57.581 56.329 -0.028 0.000 1.799 329 c CB -1.272 41.135 42.510 -0.172 0.000 2.094 329 c HN 0.731 nan 8.230 nan 0.000 0.468 330 S N 1.061 116.809 115.700 0.080 0.000 2.361 330 S HA -0.203 4.268 4.470 0.002 0.000 0.214 330 S C 1.913 176.580 174.600 0.112 0.000 1.034 330 S CA 2.212 60.462 58.200 0.083 0.000 1.025 330 S CB -1.277 61.952 63.200 0.048 0.000 0.996 330 S HN 0.845 nan 8.310 nan 0.000 0.422 331 T N 2.093 116.674 114.554 0.045 0.000 2.946 331 T HA -0.095 4.256 4.350 0.002 0.000 0.271 331 T C 1.655 176.301 174.700 -0.090 0.000 1.104 331 T CA 1.379 63.478 62.100 -0.002 0.000 1.114 331 T CB -0.829 68.031 68.868 -0.012 0.000 0.867 331 T HN 0.620 nan 8.240 nan 0.000 0.513 332 M N -1.518 117.995 119.600 -0.145 0.000 2.659 332 M HA 0.348 4.829 4.480 0.002 0.000 0.243 332 M C 0.869 176.760 176.300 -0.680 0.000 1.111 332 M CA 0.983 55.954 55.300 -0.549 0.000 1.070 332 M CB -0.564 31.689 32.600 -0.578 0.000 1.525 332 M HN 0.112 nan 8.290 nan 0.000 0.517 333 F N 1.282 121.072 119.950 -0.267 0.000 2.727 333 F HA 0.144 4.672 4.527 0.001 0.000 0.302 333 F C 1.251 176.985 175.800 -0.110 0.000 1.107 333 F CA 0.241 58.157 58.000 -0.141 0.000 1.277 333 F CB 0.274 39.236 39.000 -0.064 0.000 1.079 333 F HN 0.333 nan 8.300 nan 0.000 0.594 334 D N -0.766 119.649 120.400 0.025 0.000 2.323 334 D HA -0.059 4.582 4.640 0.002 0.000 0.209 334 D C 1.811 178.060 176.300 -0.085 0.000 0.973 334 D CA 0.687 54.681 54.000 -0.011 0.000 0.874 334 D CB -0.375 40.422 40.800 -0.003 0.000 0.930 334 D HN 0.113 nan 8.370 nan 0.000 0.521 335 V N 0.183 119.969 119.914 -0.213 0.000 2.278 335 V HA -0.124 3.997 4.120 0.002 0.000 0.238 335 V C 1.770 177.700 176.094 -0.274 0.000 1.039 335 V CA 1.005 63.103 62.300 -0.337 0.000 1.017 335 V CB -0.630 30.817 31.823 -0.627 0.000 0.657 335 V HN 0.074 nan 8.190 nan 0.000 0.462 336 F N 0.205 119.925 119.950 -0.383 0.000 2.502 336 F HA 0.146 4.674 4.527 0.002 0.000 0.298 336 F C 1.294 176.948 175.800 -0.243 0.000 1.111 336 F CA -0.170 57.597 58.000 -0.388 0.000 1.445 336 F CB -1.514 37.195 39.000 -0.485 0.000 1.081 336 F HN 0.279 nan 8.300 nan 0.000 0.558 337 N N 2.578 121.271 118.700 -0.013 0.000 2.585 337 N HA -0.236 4.505 4.740 0.002 0.000 0.304 337 N C -0.856 174.683 175.510 0.049 0.000 1.325 337 N CA 1.173 54.242 53.050 0.031 0.000 0.678 337 N CB -0.252 38.241 38.487 0.009 0.000 1.015 337 N HN 0.313 nan 8.380 nan 0.000 0.518 338 D N 0.718 121.183 120.400 0.109 0.000 3.036 338 D HA 0.078 4.719 4.640 0.002 0.000 0.295 338 D C -0.579 175.842 176.300 0.201 0.000 1.180 338 D CA -0.577 53.483 54.000 0.100 0.000 0.726 338 D CB 0.434 41.273 40.800 0.065 0.000 1.270 338 D HN 0.514 nan 8.370 nan 0.000 0.445 339 R N 1.154 121.676 120.500 0.036 0.000 4.190 339 R HA -0.156 4.185 4.340 0.002 0.000 0.233 339 R C 0.187 176.496 176.300 0.016 0.000 0.471 339 R CA 0.508 56.528 56.100 -0.134 0.000 0.966 339 R CB -0.863 29.077 30.300 -0.600 0.000 0.942 339 R HN 0.242 nan 8.270 nan 0.000 0.304 340 N N 2.495 121.114 118.700 -0.135 0.000 3.027 340 N HA -0.073 4.668 4.740 0.002 0.000 0.309 340 N C 1.123 176.455 175.510 -0.296 0.000 1.222 340 N CA -0.333 52.393 53.050 -0.539 0.000 1.187 340 N CB 0.261 38.438 38.487 -0.518 0.000 1.458 340 N HN 0.406 nan 8.380 nan 0.000 0.535 341 R N 1.606 122.030 120.500 -0.128 0.000 2.075 341 R HA -0.140 4.201 4.340 0.002 0.000 0.232 341 R C 1.566 177.860 176.300 -0.011 0.000 1.126 341 R CA 1.418 57.502 56.100 -0.027 0.000 0.963 341 R CB -0.512 29.884 30.300 0.160 0.000 0.858 341 R HN 0.505 nan 8.270 nan 0.000 0.435 342 F N 1.581 121.453 119.950 -0.131 0.000 2.039 342 F HA -0.361 4.167 4.527 0.001 0.000 0.296 342 F C 2.113 177.841 175.800 -0.119 0.000 1.119 342 F CA 2.598 60.530 58.000 -0.113 0.000 1.211 342 F CB -0.768 38.156 39.000 -0.128 0.000 0.956 342 F HN 0.204 nan 8.300 nan 0.000 0.496 343 E N 0.276 120.400 120.200 -0.126 0.000 2.097 343 E HA -0.251 4.100 4.350 0.002 0.000 0.196 343 E C 2.099 178.594 176.600 -0.175 0.000 1.000 343 E CA 1.974 58.271 56.400 -0.173 0.000 0.804 343 E CB -0.338 29.298 29.700 -0.106 0.000 0.740 343 E HN 0.629 nan 8.360 nan 0.000 0.454 344 E N -0.595 119.521 120.200 -0.140 0.000 2.187 344 E HA -0.194 4.157 4.350 0.002 0.000 0.199 344 E C 1.726 178.267 176.600 -0.098 0.000 1.004 344 E CA 1.595 57.935 56.400 -0.101 0.000 0.813 344 E CB -0.088 29.569 29.700 -0.072 0.000 0.736 344 E HN 0.382 nan 8.360 nan 0.000 0.468 345 V N -3.563 116.271 119.914 -0.133 0.000 3.444 345 V HA 0.483 4.603 4.120 0.002 0.000 0.308 345 V C 0.901 176.900 176.094 -0.158 0.000 1.371 345 V CA 0.268 62.495 62.300 -0.121 0.000 1.141 345 V CB 0.259 32.022 31.823 -0.100 0.000 1.037 345 V HN 0.226 nan 8.190 nan 0.000 0.433 346 G N -1.245 107.444 108.800 -0.185 0.000 2.155 346 G HA2 0.310 4.271 3.960 0.002 0.000 0.135 346 G HA3 0.310 4.271 3.960 0.002 0.000 0.135 346 G C 0.841 175.608 174.900 -0.221 0.000 1.023 346 G CA -0.046 44.956 45.100 -0.164 0.000 0.688 346 G HN 1.946 nan 8.290 nan 0.000 0.499 347 G N -0.713 107.876 108.800 -0.351 0.000 2.591 347 G HA2 -0.110 3.851 3.960 0.002 0.000 0.278 347 G HA3 -0.110 3.851 3.960 0.002 0.000 0.278 347 G C 0.787 175.396 174.900 -0.485 0.000 1.293 347 G CA 0.495 45.355 45.100 -0.400 0.000 0.930 347 G HN 1.093 nan 8.290 nan 0.000 0.562 348 F N 0.911 120.767 119.950 -0.156 0.000 2.186 348 F HA -0.015 4.513 4.527 0.002 0.000 0.299 348 F C 2.870 178.675 175.800 0.008 0.000 1.090 348 F CA 2.280 60.336 58.000 0.095 0.000 1.307 348 F CB -0.007 39.135 39.000 0.238 0.000 1.019 348 F HN 0.472 nan 8.300 nan 0.000 0.489 349 E N 0.043 120.347 120.200 0.174 0.000 2.065 349 E HA -0.329 4.022 4.350 0.002 0.000 0.201 349 E C 2.060 178.665 176.600 0.008 0.000 1.016 349 E CA 1.631 58.084 56.400 0.089 0.000 0.818 349 E CB -0.782 28.945 29.700 0.044 0.000 0.749 349 E HN 0.416 nan 8.360 nan 0.000 0.453 350 Q N 0.339 120.096 119.800 -0.071 0.000 2.096 350 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 350 Q C 2.147 178.072 176.000 -0.126 0.000 0.982 350 Q CA 1.140 56.877 55.803 -0.111 0.000 0.850 350 Q CB -0.412 28.218 28.738 -0.179 0.000 0.901 350 Q HN 0.276 nan 8.270 nan 0.000 0.422 351 L N 0.166 121.268 121.223 -0.203 0.000 2.201 351 L HA -0.073 4.268 4.340 0.002 0.000 0.212 351 L C 1.272 178.081 176.870 -0.103 0.000 1.105 351 L CA 1.838 56.555 54.840 -0.205 0.000 0.775 351 L CB -0.526 41.301 42.059 -0.388 0.000 0.913 351 L HN 0.285 nan 8.230 nan 0.000 0.440 352 N N -0.702 117.988 118.700 -0.016 0.000 2.244 352 N HA -0.157 4.584 4.740 0.002 0.000 0.183 352 N C 1.522 177.049 175.510 0.028 0.000 1.016 352 N CA 0.876 53.960 53.050 0.057 0.000 0.866 352 N CB -0.123 38.438 38.487 0.122 0.000 0.980 352 N HN 0.466 nan 8.380 nan 0.000 0.430 353 N N 1.202 119.904 118.700 0.003 0.000 2.058 353 N HA -0.133 4.608 4.740 0.002 0.000 0.191 353 N C 1.813 177.320 175.510 -0.006 0.000 1.037 353 N CA 1.153 54.203 53.050 -0.000 0.000 0.848 353 N CB -0.174 38.306 38.487 -0.013 0.000 1.021 353 N HN 0.199 nan 8.380 nan 0.000 0.422 354 A N 1.695 124.502 122.820 -0.023 0.000 1.948 354 A HA -0.126 4.194 4.320 0.002 0.000 0.220 354 A C 2.280 179.845 177.584 -0.031 0.000 1.177 354 A CA 1.087 53.110 52.037 -0.023 0.000 0.636 354 A CB -0.806 18.176 19.000 -0.029 0.000 0.815 354 A HN 0.268 nan 8.150 nan 0.000 0.449 355 L N -1.598 119.611 121.223 -0.024 0.000 2.353 355 L HA -0.102 4.239 4.340 0.002 0.000 0.220 355 L C 1.891 178.769 176.870 0.013 0.000 1.133 355 L CA 0.890 55.720 54.840 -0.016 0.000 0.798 355 L CB -0.241 41.848 42.059 0.049 0.000 0.922 355 L HN 0.313 nan 8.230 nan 0.000 0.445 356 R N -0.691 119.820 120.500 0.018 0.000 2.586 356 R HA 0.193 4.534 4.340 0.002 0.000 0.306 356 R C -0.700 175.611 176.300 0.018 0.000 1.079 356 R CA -0.153 55.965 56.100 0.030 0.000 1.083 356 R CB 0.531 30.852 30.300 0.035 0.000 1.306 356 R HN -0.009 nan 8.270 nan 0.000 0.567 357 V N 2.151 122.066 119.914 0.002 0.000 2.304 357 V HA 0.269 4.389 4.120 0.002 0.000 0.278 357 V C -2.285 173.804 176.094 -0.009 0.000 1.018 357 V CA -2.637 59.665 62.300 0.002 0.000 0.814 357 V CB 1.275 33.099 31.823 0.002 0.000 1.021 357 V HN 0.004 nan 8.190 nan 0.000 0.440 358 P HA 0.064 nan 4.420 nan 0.000 0.257 358 P C -0.258 177.058 177.300 0.026 0.000 1.162 358 P CA 0.943 64.055 63.100 0.021 0.000 0.762 358 P CB 0.279 31.998 31.700 0.031 0.000 0.753 359 M N 1.828 121.450 119.600 0.037 0.000 2.777 359 M HA 0.403 4.884 4.480 0.002 0.000 0.307 359 M C -0.236 176.169 176.300 0.175 0.000 1.228 359 M CA -1.235 54.116 55.300 0.085 0.000 0.871 359 M CB 1.798 34.446 32.600 0.080 0.000 1.721 359 M HN -0.087 nan 8.290 nan 0.000 0.487 360 V N 1.799 121.757 119.914 0.073 0.000 2.644 360 V HA 0.304 4.425 4.120 0.002 0.000 0.295 360 V C -0.551 175.494 176.094 -0.083 0.000 1.053 360 V CA -0.810 61.481 62.300 -0.014 0.000 0.987 360 V CB 1.615 33.236 31.823 -0.337 0.000 1.006 360 V HN 0.496 nan 8.190 nan 0.000 0.472 361 L N 5.816 126.916 121.223 -0.205 0.000 2.326 361 L HA 0.621 4.962 4.340 0.002 0.000 0.278 361 L C -0.330 176.258 176.870 -0.471 0.000 1.092 361 L CA 0.290 54.765 54.840 -0.608 0.000 0.810 361 L CB 1.267 42.804 42.059 -0.871 0.000 1.153 361 L HN 0.467 nan 8.230 nan 0.000 0.439 362 V N 4.922 124.408 119.914 -0.712 0.000 2.841 362 V HA 0.614 4.734 4.120 0.002 0.000 0.310 362 V C -0.302 175.288 176.094 -0.840 0.000 1.090 362 V CA -0.735 61.151 62.300 -0.690 0.000 0.930 362 V CB 1.828 33.132 31.823 -0.865 0.000 1.014 362 V HN 0.796 nan 8.190 nan 0.000 0.425 363 M N 2.936 122.160 119.600 -0.627 0.000 2.530 363 M HA 0.832 5.313 4.480 0.002 0.000 0.307 363 M C -0.552 175.620 176.300 -0.214 0.000 1.161 363 M CA -0.068 54.846 55.300 -0.642 0.000 0.903 363 M CB 2.518 34.626 32.600 -0.820 0.000 1.711 363 M HN 1.005 nan 8.290 nan 0.000 0.451 364 S N 2.331 118.077 115.700 0.078 0.000 2.580 364 S HA 0.719 5.190 4.470 0.002 0.000 0.281 364 S C -1.653 173.048 174.600 0.168 0.000 1.129 364 S CA -0.973 57.258 58.200 0.052 0.000 0.862 364 S CB 0.862 63.951 63.200 -0.185 0.000 1.090 364 S HN 0.854 nan 8.310 nan 0.000 0.451 365 I N 2.901 123.570 120.570 0.164 0.000 2.892 365 I HA 0.916 5.087 4.170 0.002 0.000 0.306 365 I C -1.816 174.602 176.117 0.501 0.000 1.078 365 I CA -0.295 61.179 61.300 0.289 0.000 1.032 365 I CB 1.946 40.129 38.000 0.304 0.000 1.229 365 I HN 1.061 nan 8.210 nan 0.000 0.435 366 W N 4.314 125.829 121.300 0.359 0.000 2.988 366 W HA 0.398 5.059 4.660 0.001 0.000 0.379 366 W C -2.502 174.241 176.519 0.372 0.000 1.002 366 W CA -1.355 56.275 57.345 0.475 0.000 1.053 366 W CB -0.860 28.856 29.460 0.426 0.000 1.492 366 W HN 0.505 nan 8.180 nan 0.000 0.554 367 D N -0.189 120.534 120.400 0.539 0.000 2.497 367 D HA 0.514 5.155 4.640 0.002 0.000 0.243 367 D C -1.317 174.993 176.300 0.017 0.000 1.039 367 D CA -0.473 53.661 54.000 0.223 0.000 1.052 367 D CB 1.545 42.564 40.800 0.366 0.000 1.344 367 D HN 0.218 nan 8.370 nan 0.000 0.553 368 D N -1.464 118.922 120.400 -0.024 0.000 2.404 368 D HA 0.196 4.837 4.640 0.002 0.000 0.267 368 D C -0.352 176.009 176.300 0.102 0.000 1.194 368 D CA -0.435 53.573 54.000 0.013 0.000 0.910 368 D CB 0.097 40.871 40.800 -0.043 0.000 1.090 368 D HN 0.316 nan 8.370 nan 0.000 0.511 369 H N 1.391 120.508 119.070 0.079 0.000 2.563 369 H HA 0.045 4.601 4.556 0.001 0.000 0.272 369 H C 0.546 175.864 175.328 -0.017 0.000 1.005 369 H CA 0.832 56.898 56.048 0.030 0.000 1.171 369 H CB 0.138 29.894 29.762 -0.010 0.000 1.351 369 H HN 0.443 nan 8.280 nan 0.000 0.602 370 Y N -1.118 119.262 120.300 0.134 0.000 2.422 370 Y HA 0.377 4.928 4.550 0.001 0.000 0.291 370 Y C 2.151 178.129 175.900 0.131 0.000 1.144 370 Y CA 0.793 58.963 58.100 0.117 0.000 1.208 370 Y CB 0.451 38.974 38.460 0.105 0.000 1.195 370 Y HN 0.180 nan 8.280 nan 0.000 0.535 371 A N -0.880 122.128 122.820 0.314 0.000 2.551 371 A HA 0.222 4.543 4.320 0.002 0.000 0.252 371 A C 0.363 178.024 177.584 0.128 0.000 1.199 371 A CA 0.222 52.437 52.037 0.297 0.000 0.972 371 A CB -0.590 18.651 19.000 0.403 0.000 1.153 371 A HN 0.502 nan 8.150 nan 0.000 0.559 372 N N -1.583 117.144 118.700 0.046 0.000 2.725 372 N HA -0.272 4.469 4.740 0.002 0.000 0.249 372 N C 0.386 175.794 175.510 -0.169 0.000 1.103 372 N CA 0.491 53.508 53.050 -0.055 0.000 0.707 372 N CB -0.988 37.481 38.487 -0.030 0.000 1.043 372 N HN 0.421 nan 8.380 nan 0.000 0.553 373 M N -1.765 117.642 119.600 -0.321 0.000 2.835 373 M HA -0.239 4.242 4.480 0.002 0.000 0.177 373 M C 0.901 176.800 176.300 -0.669 0.000 0.640 373 M CA 0.697 55.572 55.300 -0.709 0.000 0.635 373 M CB -1.311 31.005 32.600 -0.474 0.000 2.307 373 M HN 0.475 nan 8.290 nan 0.000 0.400 374 L N -0.559 120.441 121.223 -0.371 0.000 2.043 374 L HA -0.232 4.109 4.340 0.002 0.000 0.212 374 L C 2.247 178.976 176.870 -0.235 0.000 1.075 374 L CA 2.489 57.231 54.840 -0.164 0.000 0.752 374 L CB -0.637 41.528 42.059 0.178 0.000 0.891 374 L HN 0.821 nan 8.230 nan 0.000 0.432 375 W N -1.394 119.671 121.300 -0.391 0.000 2.468 375 W HA -0.153 4.508 4.660 0.001 0.000 0.262 375 W C 1.800 178.184 176.519 -0.225 0.000 1.241 375 W CA 0.181 57.239 57.345 -0.479 0.000 1.232 375 W CB -0.555 28.407 29.460 -0.830 0.000 1.124 375 W HN 0.194 nan 8.180 nan 0.000 0.597 376 L N 2.509 123.359 121.223 -0.622 0.000 2.145 376 L HA -0.004 4.337 4.340 0.002 0.000 0.201 376 L C 1.442 178.154 176.870 -0.262 0.000 1.075 376 L CA 2.584 57.157 54.840 -0.444 0.000 0.773 376 L CB -0.620 41.002 42.059 -0.729 0.000 0.936 376 L HN -0.035 nan 8.230 nan 0.000 0.451 377 D N -3.221 117.004 120.400 -0.292 0.000 2.520 377 D HA 0.221 4.862 4.640 0.002 0.000 0.223 377 D C 0.797 176.940 176.300 -0.261 0.000 1.186 377 D CA 0.345 54.209 54.000 -0.226 0.000 0.821 377 D CB 0.419 41.115 40.800 -0.173 0.000 1.072 377 D HN 0.164 nan 8.370 nan 0.000 0.518 378 S N -1.019 114.545 115.700 -0.226 0.000 4.205 378 S HA 0.533 5.004 4.470 0.002 0.000 0.268 378 S C -1.608 172.917 174.600 -0.125 0.000 1.082 378 S CA -0.627 57.450 58.200 -0.205 0.000 1.431 378 S CB 0.118 63.234 63.200 -0.140 0.000 1.370 378 S HN -0.042 nan 8.310 nan 0.000 0.740 379 I N 2.117 122.656 120.570 -0.050 0.000 2.307 379 I HA 0.511 4.682 4.170 0.002 0.000 0.289 379 I C -1.177 174.990 176.117 0.084 0.000 1.021 379 I CA -0.033 61.268 61.300 0.002 0.000 1.224 379 I CB 0.618 38.612 38.000 -0.010 0.000 1.376 379 I HN 0.521 nan 8.210 nan 0.000 0.470 380 Y N 8.089 128.362 120.300 -0.045 0.000 2.479 380 Y HA 0.591 5.142 4.550 0.002 0.000 0.338 380 Y C -2.709 173.167 175.900 -0.039 0.000 1.055 380 Y CA -2.149 55.944 58.100 -0.011 0.000 1.023 380 Y CB 2.408 40.900 38.460 0.053 0.000 1.287 380 Y HN 0.410 nan 8.280 nan 0.000 0.447 381 P HA 0.320 nan 4.420 nan 0.000 0.281 381 P C -2.343 174.775 177.300 -0.303 0.000 1.249 381 P CA -1.516 61.146 63.100 -0.731 0.000 0.810 381 P CB 0.946 32.207 31.700 -0.731 0.000 1.008 382 P HA -0.246 nan 4.420 nan 0.000 0.218 382 P C 0.941 178.185 177.300 -0.093 0.000 1.152 382 P CA 1.684 64.713 63.100 -0.119 0.000 0.857 382 P CB -0.345 31.294 31.700 -0.101 0.000 0.787 383 E N -1.282 118.852 120.200 -0.110 0.000 2.455 383 E HA -0.199 4.152 4.350 0.002 0.000 0.202 383 E C 1.633 178.198 176.600 -0.059 0.000 1.045 383 E CA 0.922 57.272 56.400 -0.083 0.000 0.872 383 E CB -0.108 29.532 29.700 -0.101 0.000 0.792 383 E HN 0.236 nan 8.360 nan 0.000 0.542 384 K N 0.509 120.875 120.400 -0.057 0.000 2.890 384 K HA 0.012 4.333 4.320 0.002 0.000 0.202 384 K C -0.925 175.660 176.600 -0.025 0.000 1.592 384 K CA 0.615 56.881 56.287 -0.036 0.000 1.197 384 K CB 0.537 33.017 32.500 -0.032 0.000 1.913 384 K HN 0.029 nan 8.250 nan 0.000 0.550 385 E N -0.306 119.877 120.200 -0.029 0.000 7.490 385 E HA -0.163 4.188 4.350 0.002 0.000 0.427 385 E C 0.026 176.633 176.600 0.012 0.000 0.456 385 E CA 1.041 57.436 56.400 -0.008 0.000 0.812 385 E CB -1.139 28.557 29.700 -0.006 0.000 0.952 385 E HN 0.766 nan 8.360 nan 0.000 0.270 386 G N 3.491 112.312 108.800 0.034 0.000 2.154 386 G HA2 -0.228 3.733 3.960 0.002 0.000 0.186 386 G HA3 -0.228 3.733 3.960 0.002 0.000 0.186 386 G C -0.164 174.771 174.900 0.059 0.000 1.000 386 G CA 0.271 45.404 45.100 0.055 0.000 0.664 386 G HN 0.491 nan 8.290 nan 0.000 0.513 387 Q N 0.156 119.974 119.800 0.029 0.000 2.353 387 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 387 Q C -2.712 173.244 176.000 -0.073 0.000 1.045 387 Q CA -2.090 53.708 55.803 -0.009 0.000 0.811 387 Q CB 2.482 31.195 28.738 -0.042 0.000 1.305 387 Q HN 0.031 nan 8.270 nan 0.000 0.447 388 P HA -0.144 nan 4.420 nan 0.000 0.252 388 P C 0.676 177.626 177.300 -0.582 0.000 1.147 388 P CA 1.624 64.330 63.100 -0.657 0.000 0.779 388 P CB -0.089 31.184 31.700 -0.712 0.000 0.733 389 G N 3.531 112.011 108.800 -0.535 0.000 2.205 389 G HA2 -0.365 3.596 3.960 0.002 0.000 0.261 389 G HA3 -0.365 3.596 3.960 0.002 0.000 0.261 389 G C 1.218 175.814 174.900 -0.507 0.000 0.980 389 G CA 0.451 45.052 45.100 -0.832 0.000 0.632 389 G HN 0.663 nan 8.290 nan 0.000 0.533 390 A N 0.236 122.894 122.820 -0.270 0.000 1.978 390 A HA 0.496 4.817 4.320 0.002 0.000 0.220 390 A C 1.885 179.440 177.584 -0.048 0.000 1.170 390 A CA 2.156 54.112 52.037 -0.135 0.000 0.636 390 A CB -0.452 18.503 19.000 -0.076 0.000 0.810 390 A HN 2.155 nan 8.150 nan 0.000 0.448 391 A N -0.574 122.262 122.820 0.028 0.000 2.404 391 A HA 0.544 4.865 4.320 0.002 0.000 0.273 391 A C 0.866 178.492 177.584 0.069 0.000 1.144 391 A CA -0.324 51.767 52.037 0.091 0.000 0.806 391 A CB 0.073 19.249 19.000 0.293 0.000 1.080 391 A HN 0.456 nan 8.150 nan 0.000 0.509 392 R N 1.590 122.020 120.500 -0.116 0.000 2.344 392 R HA 0.371 4.712 4.340 0.002 0.000 0.209 392 R C 0.777 176.833 176.300 -0.406 0.000 0.886 392 R CA 0.744 56.767 56.100 -0.129 0.000 1.040 392 R CB 1.093 31.336 30.300 -0.094 0.000 1.114 392 R HN 0.894 nan 8.270 nan 0.000 0.547 393 G N -1.000 107.201 108.800 -0.998 0.000 2.466 393 G HA2 0.047 4.008 3.960 0.002 0.000 0.291 393 G HA3 0.047 4.008 3.960 0.002 0.000 0.291 393 G C -1.079 173.128 174.900 -1.155 0.000 1.460 393 G CA -0.576 43.755 45.100 -1.282 0.000 0.791 393 G HN -0.136 nan 8.290 nan 0.000 0.505 394 D N -0.718 119.366 120.400 -0.525 0.000 2.277 394 D HA 0.067 4.708 4.640 0.002 0.000 0.208 394 D C 1.370 177.601 176.300 -0.116 0.000 0.962 394 D CA 0.415 54.375 54.000 -0.067 0.000 0.865 394 D CB -0.017 40.912 40.800 0.215 0.000 0.939 394 D HN 0.437 nan 8.370 nan 0.000 0.510 395 c N 1.877 120.359 118.600 -0.197 0.000 2.703 395 c HA 0.155 4.726 4.570 0.002 0.000 0.411 395 c C -1.923 172.074 174.090 -0.155 0.000 1.290 395 c CA -1.069 55.126 56.329 -0.223 0.000 2.054 395 c CB 0.335 42.687 42.510 -0.264 0.000 2.732 395 c HN 0.236 nan 8.230 nan 0.000 0.650 396 P HA 0.214 nan 4.420 nan 0.000 0.276 396 P C 0.433 177.686 177.300 -0.079 0.000 1.244 396 P CA -0.015 63.034 63.100 -0.085 0.000 0.801 396 P CB 0.348 32.005 31.700 -0.072 0.000 1.006 397 T N -4.111 110.411 114.554 -0.054 0.000 3.188 397 T HA 0.049 4.400 4.350 0.002 0.000 0.250 397 T C 0.966 175.647 174.700 -0.031 0.000 1.077 397 T CA 0.259 62.337 62.100 -0.036 0.000 0.967 397 T CB -0.543 68.312 68.868 -0.021 0.000 1.006 397 T HN 0.153 nan 8.240 nan 0.000 0.552 398 D N 2.770 123.146 120.400 -0.040 0.000 2.154 398 D HA 0.001 4.642 4.640 0.002 0.000 0.211 398 D C 1.471 177.745 176.300 -0.043 0.000 0.977 398 D CA 0.992 54.969 54.000 -0.038 0.000 0.869 398 D CB -0.266 40.511 40.800 -0.039 0.000 1.022 398 D HN 0.571 nan 8.370 nan 0.000 0.461 399 S N -1.335 114.332 115.700 -0.055 0.000 2.555 399 S HA 0.210 4.681 4.470 0.002 0.000 0.264 399 S C 1.414 175.975 174.600 -0.066 0.000 1.378 399 S CA 0.800 58.962 58.200 -0.063 0.000 0.996 399 S CB 0.639 63.787 63.200 -0.087 0.000 0.869 399 S HN 0.664 nan 8.310 nan 0.000 0.546 400 G N -1.010 107.748 108.800 -0.069 0.000 2.195 400 G HA2 -0.218 3.742 3.960 0.002 0.000 0.246 400 G HA3 -0.218 3.742 3.960 0.002 0.000 0.246 400 G C 0.025 174.881 174.900 -0.073 0.000 0.984 400 G CA -0.108 44.943 45.100 -0.082 0.000 0.633 400 G HN 1.423 nan 8.290 nan 0.000 0.525 401 V N 1.872 121.749 119.914 -0.061 0.000 2.508 401 V HA 0.255 4.376 4.120 0.002 0.000 0.281 401 V C -0.051 175.991 176.094 -0.085 0.000 1.041 401 V CA -0.578 61.672 62.300 -0.082 0.000 1.016 401 V CB 1.106 32.893 31.823 -0.061 0.000 0.984 401 V HN 0.063 nan 8.190 nan 0.000 0.478 402 P HA -0.298 nan 4.420 nan 0.000 0.207 402 P C 1.661 178.940 177.300 -0.035 0.000 1.115 402 P CA 2.388 65.375 63.100 -0.188 0.000 0.956 402 P CB 0.034 31.426 31.700 -0.514 0.000 0.774 403 A N -0.939 121.856 122.820 -0.042 0.000 2.042 403 A HA -0.302 4.019 4.320 0.002 0.000 0.222 403 A C 2.052 179.634 177.584 -0.003 0.000 1.167 403 A CA 2.375 54.406 52.037 -0.010 0.000 0.649 403 A CB -1.320 17.672 19.000 -0.014 0.000 0.809 403 A HN 0.309 nan 8.150 nan 0.000 0.457 404 E N -1.434 118.761 120.200 -0.008 0.000 2.102 404 E HA 0.007 4.358 4.350 0.002 0.000 0.190 404 E C 1.897 178.501 176.600 0.006 0.000 0.971 404 E CA 0.749 57.140 56.400 -0.015 0.000 0.821 404 E CB -0.201 29.481 29.700 -0.030 0.000 0.777 404 E HN 0.309 nan 8.360 nan 0.000 0.460 405 V N 1.269 121.219 119.914 0.061 0.000 2.626 405 V HA -0.209 3.912 4.120 0.002 0.000 0.252 405 V C 1.554 177.813 176.094 0.275 0.000 1.067 405 V CA 1.763 64.150 62.300 0.146 0.000 1.081 405 V CB -0.128 31.800 31.823 0.176 0.000 0.686 405 V HN 0.226 nan 8.190 nan 0.000 0.468 406 E N 0.180 120.517 120.200 0.227 0.000 2.152 406 E HA -0.010 4.341 4.350 0.002 0.000 0.192 406 E C 1.799 178.445 176.600 0.076 0.000 0.983 406 E CA 1.142 57.635 56.400 0.155 0.000 0.818 406 E CB -0.137 29.570 29.700 0.012 0.000 0.758 406 E HN 0.642 nan 8.360 nan 0.000 0.467 407 A N 0.464 123.308 122.820 0.039 0.000 2.470 407 A HA 0.066 4.387 4.320 0.002 0.000 0.251 407 A C 1.628 179.187 177.584 -0.041 0.000 1.245 407 A CA -0.190 51.850 52.037 0.005 0.000 0.932 407 A CB 0.275 19.267 19.000 -0.015 0.000 1.037 407 A HN 0.099 nan 8.150 nan 0.000 0.522 408 Q N -0.976 118.783 119.800 -0.068 0.000 2.373 408 Q HA 0.298 4.639 4.340 0.002 0.000 0.210 408 Q C -0.621 175.051 176.000 -0.547 0.000 0.913 408 Q CA 0.883 56.500 55.803 -0.309 0.000 0.911 408 Q CB 0.148 28.686 28.738 -0.334 0.000 1.040 408 Q HN 0.466 nan 8.270 nan 0.000 0.521 409 F N 0.679 120.699 119.950 0.117 0.000 3.282 409 F HA 0.311 4.839 4.527 0.001 0.000 0.398 409 F C -2.102 173.832 175.800 0.223 0.000 1.205 409 F CA -1.663 56.416 58.000 0.131 0.000 1.273 409 F CB 1.969 41.030 39.000 0.102 0.000 2.153 409 F HN 0.021 nan 8.300 nan 0.000 0.680 410 P HA -0.092 nan 4.420 nan 0.000 0.220 410 P C 0.486 177.954 177.300 0.280 0.000 1.152 410 P CA 1.231 64.485 63.100 0.257 0.000 0.812 410 P CB 0.196 31.973 31.700 0.128 0.000 0.792 411 D N 0.308 120.852 120.400 0.239 0.000 2.363 411 D HA 0.149 4.790 4.640 0.002 0.000 0.226 411 D C 0.802 177.195 176.300 0.155 0.000 1.020 411 D CA -0.145 53.956 54.000 0.168 0.000 0.892 411 D CB -1.023 39.851 40.800 0.122 0.000 0.900 411 D HN 0.136 nan 8.370 nan 0.000 0.531 412 A N 1.036 123.989 122.820 0.223 0.000 2.587 412 A HA 0.269 4.590 4.320 0.002 0.000 0.235 412 A C 0.465 178.134 177.584 0.141 0.000 1.044 412 A CA 0.340 52.456 52.037 0.131 0.000 0.754 412 A CB -0.201 18.858 19.000 0.098 0.000 0.968 412 A HN 0.444 nan 8.150 nan 0.000 0.509 413 Q N 0.366 120.178 119.800 0.019 0.000 2.594 413 Q HA 0.627 4.968 4.340 0.002 0.000 0.278 413 Q C -1.995 173.926 176.000 -0.132 0.000 0.961 413 Q CA -0.880 54.918 55.803 -0.009 0.000 0.844 413 Q CB 1.435 30.172 28.738 -0.002 0.000 1.475 413 Q HN 0.969 nan 8.270 nan 0.000 0.389 414 V N 1.707 121.482 119.914 -0.233 0.000 2.628 414 V HA 0.632 4.753 4.120 0.002 0.000 0.306 414 V C -1.036 174.740 176.094 -0.530 0.000 1.045 414 V CA -0.628 61.378 62.300 -0.490 0.000 0.905 414 V CB 2.102 33.380 31.823 -0.908 0.000 0.997 414 V HN 0.715 nan 8.190 nan 0.000 0.436 415 V N 6.575 126.195 119.914 -0.490 0.000 2.270 415 V HA 0.343 4.464 4.120 0.002 0.000 0.263 415 V C -0.441 175.484 176.094 -0.282 0.000 1.066 415 V CA -0.479 61.633 62.300 -0.313 0.000 0.857 415 V CB -0.009 31.697 31.823 -0.194 0.000 1.099 415 V HN 0.855 nan 8.190 nan 0.000 0.476 416 W N 3.375 124.634 121.300 -0.067 0.000 2.376 416 W HA 0.659 5.320 4.660 0.001 0.000 0.322 416 W C 0.653 177.146 176.519 -0.043 0.000 1.160 416 W CA -0.164 57.134 57.345 -0.079 0.000 1.218 416 W CB 1.613 30.979 29.460 -0.156 0.000 1.205 416 W HN 0.654 nan 8.180 nan 0.000 0.559 417 S N 0.630 116.493 115.700 0.271 0.000 2.643 417 S HA 0.217 4.688 4.470 0.002 0.000 0.266 417 S C -0.403 174.316 174.600 0.199 0.000 1.130 417 S CA -0.992 57.312 58.200 0.174 0.000 0.817 417 S CB 0.961 64.225 63.200 0.108 0.000 1.107 417 S HN 0.724 nan 8.310 nan 0.000 0.471 418 N N 0.119 118.921 118.700 0.169 0.000 2.699 418 N HA -0.173 4.568 4.740 0.002 0.000 0.256 418 N C -0.857 174.800 175.510 0.244 0.000 0.993 418 N CA 0.709 53.870 53.050 0.185 0.000 0.759 418 N CB -1.627 36.959 38.487 0.165 0.000 0.906 418 N HN 0.715 nan 8.380 nan 0.000 0.541 419 I N 1.672 122.398 120.570 0.260 0.000 2.436 419 I HA 0.061 4.232 4.170 0.002 0.000 0.289 419 I C 1.123 177.485 176.117 0.409 0.000 1.083 419 I CA 0.047 61.517 61.300 0.284 0.000 1.372 419 I CB 0.255 38.327 38.000 0.119 0.000 1.408 419 I HN 0.170 nan 8.210 nan 0.000 0.516 420 R N 6.123 126.856 120.500 0.387 0.000 2.854 420 R HA 0.825 5.166 4.340 0.002 0.000 0.271 420 R C -1.266 175.357 176.300 0.538 0.000 0.996 420 R CA -0.942 55.414 56.100 0.428 0.000 0.961 420 R CB 2.184 32.609 30.300 0.209 0.000 1.182 420 R HN 0.382 nan 8.270 nan 0.000 0.479 421 F N -0.589 119.593 119.950 0.387 0.000 2.678 421 F HA 0.665 5.193 4.527 0.002 0.000 0.308 421 F C -0.748 175.233 175.800 0.302 0.000 1.118 421 F CA 0.160 58.383 58.000 0.372 0.000 0.959 421 F CB 2.580 41.905 39.000 0.542 0.000 1.305 421 F HN 0.875 nan 8.300 nan 0.000 0.443 422 G N 2.772 111.493 108.800 -0.132 0.000 2.323 422 G HA2 0.385 4.346 3.960 0.002 0.000 0.291 422 G HA3 0.385 4.346 3.960 0.002 0.000 0.291 422 G C -3.382 171.389 174.900 -0.214 0.000 1.278 422 G CA -0.873 44.196 45.100 -0.053 0.000 0.860 422 G HN 0.408 nan 8.290 nan 0.000 0.504 423 P HA 0.284 nan 4.420 nan 0.000 0.270 423 P C 0.199 177.437 177.300 -0.103 0.000 1.221 423 P CA -0.134 62.916 63.100 -0.084 0.000 0.788 423 P CB 0.398 32.082 31.700 -0.027 0.000 0.904 424 I N 0.472 120.990 120.570 -0.085 0.000 2.754 424 I HA 0.186 4.357 4.170 0.002 0.000 0.285 424 I C 1.751 177.856 176.117 -0.020 0.000 1.166 424 I CA 1.807 63.070 61.300 -0.061 0.000 1.417 424 I CB -0.443 37.531 38.000 -0.043 0.000 1.382 424 I HN 0.729 nan 8.210 nan 0.000 0.588 425 G N 3.059 111.867 108.800 0.013 0.000 2.241 425 G HA2 -0.343 3.618 3.960 0.002 0.000 0.244 425 G HA3 -0.343 3.618 3.960 0.002 0.000 0.244 425 G C 1.068 175.986 174.900 0.029 0.000 0.998 425 G CA 0.652 45.768 45.100 0.027 0.000 0.621 425 G HN 0.747 nan 8.290 nan 0.000 0.519 426 S N 0.001 115.709 115.700 0.013 0.000 2.458 426 S HA 0.072 4.543 4.470 0.002 0.000 0.223 426 S C 2.327 176.928 174.600 0.001 0.000 1.019 426 S CA 1.901 60.102 58.200 0.001 0.000 0.937 426 S CB -0.345 62.849 63.200 -0.010 0.000 0.788 426 S HN 1.376 nan 8.310 nan 0.000 0.511 427 T N -1.199 113.372 114.554 0.029 0.000 2.755 427 T HA 0.228 4.579 4.350 0.002 0.000 0.251 427 T C 0.361 174.990 174.700 -0.118 0.000 1.044 427 T CA 0.236 62.331 62.100 -0.007 0.000 1.154 427 T CB -0.635 68.292 68.868 0.097 0.000 0.866 427 T HN 0.367 nan 8.240 nan 0.000 0.416 428 Y N 0.931 121.311 120.300 0.134 0.000 2.487 428 Y HA 0.467 5.018 4.550 0.001 0.000 0.337 428 Y C 0.638 176.643 175.900 0.174 0.000 1.076 428 Y CA -1.395 56.821 58.100 0.192 0.000 1.115 428 Y CB 1.226 39.866 38.460 0.300 0.000 1.235 428 Y HN 0.056 nan 8.280 nan 0.000 0.468 429 D N 1.804 122.350 120.400 0.243 0.000 2.488 429 D HA 0.039 4.680 4.640 0.002 0.000 0.260 429 D C -0.950 175.232 176.300 -0.198 0.000 1.273 429 D CA 0.803 54.793 54.000 -0.016 0.000 0.912 429 D CB -0.736 39.986 40.800 -0.129 0.000 0.982 429 D HN 0.289 nan 8.370 nan 0.000 0.492 430 F N 0.000 120.003 119.950 0.088 0.000 2.286 430 F HA 0.000 4.528 4.527 0.001 0.000 0.279 430 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 430 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574