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 2g7u_1_C DATA FIRST_RESID 9 DATA SEQUENCE IQSIERGFAV LLAFDAQRPN PTLAELATEA GLSRPAVRRI LLTLQKLGYV DATA SEQUENCE AGSGGRWSLT PRVLSIGQHY SESHALIEAA XPRLLEVAEK TQESASLGVL DATA SEQUENCE DGADVVYAAR VPVRRIXSIN VSVGTRVPAY ATSXGRALLA WAPADVVERV DATA SEQUENCE VAESTFQKLG PETIGTAAEL ERELAKVREQ GFALTSEELE KGLISLAAPV DATA SEQUENCE HDAGGTVVGV VACSTSSARN TPAQFREQAV PCVLAAAAAL SADXGFAG 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.126 176.117 0.014 0.000 1.063 9 I CA 0.000 61.307 61.300 0.011 0.000 1.566 9 I CB 0.000 38.009 38.000 0.015 0.000 1.214 10 Q N 2.853 122.657 119.800 0.007 0.000 2.234 10 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 10 Q C 1.927 177.931 176.000 0.006 0.000 0.980 10 Q CA 2.318 58.125 55.803 0.006 0.000 0.869 10 Q CB -0.427 28.310 28.738 -0.001 0.000 0.912 10 Q HN 0.866 nan 8.270 nan 0.000 0.436 11 S N -1.311 114.389 115.700 -0.001 0.000 2.496 11 S HA -0.007 4.463 4.470 -0.001 0.000 0.224 11 S C 1.988 176.573 174.600 -0.025 0.000 0.996 11 S CA 0.818 59.008 58.200 -0.016 0.000 0.927 11 S CB -0.215 62.971 63.200 -0.025 0.000 0.774 11 S HN 0.559 nan 8.310 nan 0.000 0.524 12 I N 2.184 122.757 120.570 0.005 0.000 2.286 12 I HA -0.025 4.144 4.170 -0.001 0.000 0.245 12 I C 2.863 179.064 176.117 0.140 0.000 1.104 12 I CA 1.516 62.830 61.300 0.025 0.000 1.397 12 I CB -1.046 37.017 38.000 0.105 0.000 1.072 12 I HN 0.678 nan 8.210 nan 0.000 0.417 13 E N 0.508 120.792 120.200 0.140 0.000 2.110 13 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 13 E C 2.452 179.113 176.600 0.102 0.000 0.988 13 E CA 1.347 57.840 56.400 0.155 0.000 0.804 13 E CB -0.155 29.588 29.700 0.073 0.000 0.745 13 E HN 0.555 nan 8.360 nan 0.000 0.458 14 R N -0.282 120.238 120.500 0.033 0.000 2.092 14 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 14 R C 2.505 178.784 176.300 -0.034 0.000 1.119 14 R CA 1.009 57.106 56.100 -0.005 0.000 0.970 14 R CB -0.361 29.924 30.300 -0.024 0.000 0.864 14 R HN 0.250 nan 8.270 nan 0.000 0.440 15 G N 0.444 109.192 108.800 -0.087 0.000 2.402 15 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 15 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 15 G C 1.194 175.965 174.900 -0.215 0.000 1.162 15 G CA 0.398 45.380 45.100 -0.197 0.000 0.777 15 G HN 0.180 nan 8.290 nan 0.000 0.539 16 F N 1.655 121.580 119.950 -0.042 0.000 2.171 16 F HA 0.034 4.560 4.527 -0.000 0.000 0.300 16 F C 3.089 178.875 175.800 -0.022 0.000 1.090 16 F CA 0.746 58.722 58.000 -0.041 0.000 1.293 16 F CB -0.063 38.908 39.000 -0.049 0.000 1.013 16 F HN 0.233 nan 8.300 nan 0.000 0.486 17 A N -0.083 122.819 122.820 0.137 0.000 1.940 17 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 17 A C 2.295 179.890 177.584 0.018 0.000 1.176 17 A CA 1.961 54.034 52.037 0.059 0.000 0.631 17 A CB -1.157 17.857 19.000 0.024 0.000 0.814 17 A HN 0.189 nan 8.150 nan 0.000 0.446 18 V N -0.056 119.857 119.914 -0.001 0.000 2.323 18 V HA -0.219 3.901 4.120 -0.001 0.000 0.244 18 V C 2.538 178.688 176.094 0.093 0.000 1.041 18 V CA 1.734 64.017 62.300 -0.029 0.000 1.025 18 V CB -0.766 31.021 31.823 -0.059 0.000 0.656 18 V HN 0.565 nan 8.190 nan 0.000 0.451 19 L N -0.514 120.807 121.223 0.164 0.000 2.043 19 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 19 L C 2.260 179.329 176.870 0.332 0.000 1.075 19 L CA 1.668 56.683 54.840 0.292 0.000 0.752 19 L CB -0.411 41.719 42.059 0.118 0.000 0.891 19 L HN 0.324 nan 8.230 nan 0.000 0.432 20 L N -0.853 120.483 121.223 0.190 0.000 2.552 20 L HA -0.030 4.310 4.340 -0.001 0.000 0.227 20 L C 2.471 179.392 176.870 0.085 0.000 1.146 20 L CA 0.236 55.160 54.840 0.140 0.000 0.858 20 L CB -0.475 41.642 42.059 0.097 0.000 0.969 20 L HN 0.191 nan 8.230 nan 0.000 0.451 21 A N -0.202 122.625 122.820 0.011 0.000 2.119 21 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 21 A C 0.665 178.134 177.584 -0.192 0.000 1.152 21 A CA 0.170 52.126 52.037 -0.136 0.000 0.708 21 A CB -0.366 18.478 19.000 -0.260 0.000 0.805 21 A HN 0.217 nan 8.150 nan 0.000 0.460 22 F N 1.507 121.476 119.950 0.033 0.000 2.472 22 F HA 0.435 4.962 4.527 -0.000 0.000 0.364 22 F C 0.548 176.374 175.800 0.043 0.000 1.090 22 F CA -0.039 57.989 58.000 0.047 0.000 1.188 22 F CB 0.627 39.663 39.000 0.060 0.000 1.105 22 F HN 0.441 nan 8.300 nan 0.000 0.536 23 D N 1.224 121.739 120.400 0.193 0.000 2.970 23 D HA 0.370 5.009 4.640 -0.001 0.000 0.344 23 D C 0.451 176.813 176.300 0.104 0.000 1.365 23 D CA -0.335 53.742 54.000 0.128 0.000 0.910 23 D CB 0.370 41.220 40.800 0.083 0.000 1.445 23 D HN 0.322 nan 8.370 nan 0.000 0.532 24 A N -0.782 122.085 122.820 0.078 0.000 1.972 24 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 24 A C 1.977 179.595 177.584 0.056 0.000 1.169 24 A CA 2.086 54.162 52.037 0.065 0.000 0.635 24 A CB -0.825 18.208 19.000 0.055 0.000 0.810 24 A HN 0.453 nan 8.150 nan 0.000 0.446 25 Q N -1.239 118.589 119.800 0.047 0.000 2.163 25 Q HA 0.115 4.455 4.340 -0.001 0.000 0.198 25 Q C 0.672 176.693 176.000 0.035 0.000 0.954 25 Q CA 0.905 56.729 55.803 0.034 0.000 0.851 25 Q CB 0.228 28.979 28.738 0.022 0.000 0.928 25 Q HN 0.440 nan 8.270 nan 0.000 0.459 26 R N 0.334 120.858 120.500 0.040 0.000 3.057 26 R HA 0.181 4.521 4.340 -0.001 0.000 0.291 26 R C -2.010 174.360 176.300 0.117 0.000 1.394 26 R CA -1.315 54.808 56.100 0.039 0.000 1.630 26 R CB 0.768 31.044 30.300 -0.040 0.000 1.268 26 R HN 0.142 nan 8.270 nan 0.000 0.621 27 P HA -0.065 nan 4.420 nan 0.000 0.217 27 P C -0.137 177.304 177.300 0.235 0.000 1.154 27 P CA 1.109 64.312 63.100 0.172 0.000 0.841 27 P CB 0.387 32.154 31.700 0.111 0.000 0.788 28 N N -0.408 118.405 118.700 0.188 0.000 2.703 28 N HA 0.246 4.985 4.740 -0.001 0.000 0.283 28 N C -2.813 172.805 175.510 0.180 0.000 1.851 28 N CA -2.237 50.934 53.050 0.202 0.000 0.826 28 N CB 0.467 39.026 38.487 0.121 0.000 1.239 28 N HN -0.010 nan 8.380 nan 0.000 0.495 29 P HA 0.272 nan 4.420 nan 0.000 0.280 29 P C 0.041 177.445 177.300 0.174 0.000 1.272 29 P CA -0.198 62.967 63.100 0.109 0.000 0.819 29 P CB 0.685 32.378 31.700 -0.011 0.000 1.122 30 T N -1.727 112.901 114.554 0.124 0.000 2.754 30 T HA 0.125 4.475 4.350 -0.001 0.000 0.286 30 T C 1.321 176.114 174.700 0.155 0.000 0.997 30 T CA -0.542 61.659 62.100 0.169 0.000 0.982 30 T CB 0.044 68.972 68.868 0.101 0.000 1.027 30 T HN 0.276 nan 8.240 nan 0.000 0.529 31 L N 1.353 122.690 121.223 0.192 0.000 2.012 31 L HA 0.079 4.419 4.340 -0.001 0.000 0.210 31 L C 2.806 179.673 176.870 -0.004 0.000 1.073 31 L CA 2.387 57.264 54.840 0.061 0.000 0.748 31 L CB -1.364 40.756 42.059 0.102 0.000 0.891 31 L HN 0.909 nan 8.230 nan 0.000 0.431 32 A N -0.728 122.104 122.820 0.021 0.000 1.940 32 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 32 A C 2.174 179.745 177.584 -0.021 0.000 1.176 32 A CA 2.081 54.118 52.037 -0.001 0.000 0.631 32 A CB -0.694 18.313 19.000 0.012 0.000 0.814 32 A HN 0.672 nan 8.150 nan 0.000 0.446 33 E N -0.454 119.734 120.200 -0.020 0.000 2.072 33 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 33 E C 1.960 178.507 176.600 -0.090 0.000 0.982 33 E CA 0.973 57.348 56.400 -0.042 0.000 0.803 33 E CB -0.228 29.456 29.700 -0.026 0.000 0.755 33 E HN 0.627 nan 8.360 nan 0.000 0.453 34 L N 0.520 121.665 121.223 -0.131 0.000 2.056 34 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 34 L C 2.522 179.301 176.870 -0.151 0.000 1.078 34 L CA 1.015 55.729 54.840 -0.211 0.000 0.749 34 L CB -0.347 41.532 42.059 -0.301 0.000 0.901 34 L HN 0.138 nan 8.230 nan 0.000 0.433 35 A N -0.743 122.011 122.820 -0.111 0.000 2.015 35 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 35 A C 2.321 179.866 177.584 -0.064 0.000 1.163 35 A CA 2.050 54.037 52.037 -0.083 0.000 0.646 35 A CB -0.714 18.247 19.000 -0.064 0.000 0.806 35 A HN 0.395 nan 8.150 nan 0.000 0.448 36 T N -0.563 113.956 114.554 -0.059 0.000 2.812 36 T HA -0.084 4.266 4.350 -0.001 0.000 0.264 36 T C 1.914 176.584 174.700 -0.051 0.000 1.042 36 T CA 1.550 63.622 62.100 -0.046 0.000 1.140 36 T CB -0.137 68.709 68.868 -0.037 0.000 0.870 36 T HN 0.567 nan 8.240 nan 0.000 0.445 37 E N 1.841 121.999 120.200 -0.069 0.000 2.047 37 E HA 0.066 4.415 4.350 -0.001 0.000 0.191 37 E C 2.177 178.740 176.600 -0.062 0.000 0.987 37 E CA 1.318 57.677 56.400 -0.069 0.000 0.799 37 E CB -0.577 29.065 29.700 -0.096 0.000 0.752 37 E HN 0.404 nan 8.360 nan 0.000 0.449 38 A N -0.466 122.310 122.820 -0.073 0.000 2.066 38 A HA 0.245 4.565 4.320 -0.001 0.000 0.218 38 A C 1.688 179.246 177.584 -0.043 0.000 1.157 38 A CA 1.145 53.148 52.037 -0.058 0.000 0.670 38 A CB -0.723 18.235 19.000 -0.070 0.000 0.804 38 A HN 0.557 nan 8.150 nan 0.000 0.453 39 G N -1.304 107.470 108.800 -0.044 0.000 2.212 39 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.255 39 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.255 39 G C -0.200 174.680 174.900 -0.033 0.000 1.062 39 G CA 0.414 45.494 45.100 -0.034 0.000 0.815 39 G HN 0.501 nan 8.290 nan 0.000 0.497 40 L N 0.104 121.302 121.223 -0.040 0.000 2.309 40 L HA 0.733 5.073 4.340 -0.001 0.000 0.261 40 L C 1.142 177.989 176.870 -0.038 0.000 1.021 40 L CA -0.751 54.065 54.840 -0.039 0.000 0.823 40 L CB 1.990 44.021 42.059 -0.047 0.000 1.366 40 L HN 0.382 nan 8.230 nan 0.000 0.423 41 S N -0.142 115.538 115.700 -0.033 0.000 2.579 41 S HA 0.199 4.668 4.470 -0.001 0.000 0.275 41 S C 0.852 175.431 174.600 -0.035 0.000 1.345 41 S CA -0.412 57.771 58.200 -0.029 0.000 1.031 41 S CB 1.082 64.269 63.200 -0.022 0.000 0.892 41 S HN 0.631 nan 8.310 nan 0.000 0.529 42 R N 1.530 122.013 120.500 -0.028 0.000 2.081 42 R HA 0.008 4.348 4.340 -0.001 0.000 0.235 42 R C -0.819 175.463 176.300 -0.030 0.000 1.131 42 R CA 1.505 57.587 56.100 -0.030 0.000 0.960 42 R CB -1.612 28.680 30.300 -0.013 0.000 0.856 42 R HN 0.563 nan 8.270 nan 0.000 0.436 43 P HA -0.145 nan 4.420 nan 0.000 0.218 43 P C 0.744 178.026 177.300 -0.030 0.000 1.148 43 P CA 1.710 64.800 63.100 -0.017 0.000 0.822 43 P CB 0.058 31.751 31.700 -0.011 0.000 0.784 44 A N -0.631 122.167 122.820 -0.037 0.000 1.854 44 A HA -0.119 4.201 4.320 -0.001 0.000 0.214 44 A C 2.303 179.846 177.584 -0.069 0.000 1.192 44 A CA 1.651 53.660 52.037 -0.045 0.000 0.611 44 A CB -1.601 17.374 19.000 -0.041 0.000 0.832 44 A HN 0.013 nan 8.150 nan 0.000 0.442 45 V N 0.275 120.139 119.914 -0.083 0.000 2.392 45 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 45 V C 3.291 179.282 176.094 -0.171 0.000 1.059 45 V CA 2.502 64.725 62.300 -0.129 0.000 1.051 45 V CB -1.674 30.068 31.823 -0.136 0.000 0.658 45 V HN 0.737 nan 8.190 nan 0.000 0.455 46 R N 0.241 120.668 120.500 -0.122 0.000 2.083 46 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 46 R C 2.330 178.572 176.300 -0.096 0.000 1.137 46 R CA 2.093 58.129 56.100 -0.106 0.000 0.951 46 R CB -1.071 29.216 30.300 -0.022 0.000 0.851 46 R HN 0.572 nan 8.270 nan 0.000 0.434 47 R N -0.328 120.132 120.500 -0.068 0.000 2.096 47 R HA 0.041 4.381 4.340 -0.001 0.000 0.235 47 R C 2.349 178.607 176.300 -0.071 0.000 1.127 47 R CA 1.705 57.775 56.100 -0.050 0.000 0.968 47 R CB -0.417 29.862 30.300 -0.036 0.000 0.861 47 R HN 0.539 nan 8.270 nan 0.000 0.440 48 I N 0.365 120.874 120.570 -0.101 0.000 2.286 48 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 48 I C 2.016 178.047 176.117 -0.143 0.000 1.104 48 I CA 0.989 62.223 61.300 -0.110 0.000 1.397 48 I CB -0.115 37.816 38.000 -0.115 0.000 1.072 48 I HN 0.163 nan 8.210 nan 0.000 0.417 49 L N 0.066 121.137 121.223 -0.253 0.000 2.046 49 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 49 L C 2.481 179.220 176.870 -0.218 0.000 1.077 49 L CA 1.328 55.910 54.840 -0.430 0.000 0.747 49 L CB -0.495 40.922 42.059 -1.071 0.000 0.896 49 L HN 0.251 nan 8.230 nan 0.000 0.432 50 L N -0.933 120.231 121.223 -0.097 0.000 2.131 50 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 50 L C 2.533 179.426 176.870 0.038 0.000 1.092 50 L CA 1.272 56.143 54.840 0.051 0.000 0.759 50 L CB -0.791 41.302 42.059 0.057 0.000 0.903 50 L HN 0.302 nan 8.230 nan 0.000 0.435 51 T N 0.022 114.574 114.554 -0.003 0.000 2.732 51 T HA -0.094 4.256 4.350 -0.001 0.000 0.261 51 T C 1.951 176.668 174.700 0.028 0.000 1.040 51 T CA 0.986 63.089 62.100 0.005 0.000 1.145 51 T CB -0.244 68.614 68.868 -0.017 0.000 0.866 51 T HN 0.178 nan 8.240 nan 0.000 0.427 52 L N 0.995 122.234 121.223 0.027 0.000 2.127 52 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 52 L C 2.875 179.808 176.870 0.105 0.000 1.089 52 L CA 1.330 56.227 54.840 0.095 0.000 0.757 52 L CB -0.570 41.531 42.059 0.068 0.000 0.899 52 L HN 0.350 nan 8.230 nan 0.000 0.434 53 Q N 0.197 120.065 119.800 0.113 0.000 2.046 53 Q HA -0.229 4.111 4.340 -0.001 0.000 0.200 53 Q C 2.515 178.553 176.000 0.063 0.000 0.975 53 Q CA 1.950 57.844 55.803 0.152 0.000 0.836 53 Q CB 0.078 28.985 28.738 0.282 0.000 0.896 53 Q HN 0.147 nan 8.270 nan 0.000 0.428 54 K N 0.174 120.602 120.400 0.047 0.000 2.097 54 K HA -0.043 4.277 4.320 -0.001 0.000 0.206 54 K C 2.007 178.587 176.600 -0.032 0.000 1.049 54 K CA 1.174 57.468 56.287 0.011 0.000 0.933 54 K CB -0.582 31.928 32.500 0.016 0.000 0.717 54 K HN 0.441 nan 8.250 nan 0.000 0.442 55 L N -1.241 119.959 121.223 -0.037 0.000 2.201 55 L HA 0.092 4.432 4.340 -0.001 0.000 0.212 55 L C 1.819 178.487 176.870 -0.338 0.000 1.105 55 L CA 1.205 55.968 54.840 -0.129 0.000 0.775 55 L CB -0.274 41.785 42.059 -0.000 0.000 0.913 55 L HN 0.679 nan 8.230 nan 0.000 0.440 56 G N -1.730 106.936 108.800 -0.223 0.000 2.144 56 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 56 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 56 G C 0.389 175.145 174.900 -0.241 0.000 0.988 56 G CA 0.059 45.023 45.100 -0.228 0.000 0.659 56 G HN 0.364 nan 8.290 nan 0.000 0.522 57 Y N -0.239 120.056 120.300 -0.009 0.000 2.490 57 Y HA 0.402 4.952 4.550 0.001 0.000 0.285 57 Y C 1.675 177.536 175.900 -0.064 0.000 1.117 57 Y CA 0.695 58.774 58.100 -0.034 0.000 1.262 57 Y CB 0.715 39.149 38.460 -0.044 0.000 1.043 57 Y HN 0.573 nan 8.280 nan 0.000 0.553 58 V N -2.225 117.760 119.914 0.118 0.000 2.914 58 V HA 0.966 5.086 4.120 -0.001 0.000 0.314 58 V C -0.706 175.495 176.094 0.178 0.000 1.084 58 V CA -1.391 60.969 62.300 0.100 0.000 0.963 58 V CB 1.510 33.435 31.823 0.170 0.000 1.025 58 V HN -0.082 nan 8.190 nan 0.000 0.432 59 A N 1.708 124.626 122.820 0.164 0.000 2.386 59 A HA 0.980 5.300 4.320 -0.001 0.000 0.311 59 A C 0.018 177.577 177.584 -0.042 0.000 1.068 59 A CA -0.187 51.895 52.037 0.075 0.000 0.743 59 A CB 1.574 20.567 19.000 -0.012 0.000 1.258 59 A HN 1.985 nan 8.150 nan 0.000 0.429 60 G N 0.036 108.560 108.800 -0.460 0.000 2.470 60 G HA2 0.569 4.529 3.960 -0.001 0.000 0.320 60 G HA3 0.569 4.529 3.960 -0.001 0.000 0.320 60 G C -0.791 173.714 174.900 -0.659 0.000 1.245 60 G CA -0.277 44.087 45.100 -1.226 0.000 0.935 60 G HN 1.067 nan 8.290 nan 0.000 0.476 61 S N 0.224 115.604 115.700 -0.534 0.000 2.603 61 S HA 0.552 5.022 4.470 -0.001 0.000 0.274 61 S C 0.619 175.078 174.600 -0.235 0.000 1.168 61 S CA 0.678 58.697 58.200 -0.302 0.000 0.963 61 S CB 0.838 63.928 63.200 -0.183 0.000 1.078 61 S HN 2.354 nan 8.310 nan 0.000 0.477 62 G N 2.462 111.157 108.800 -0.174 0.000 2.160 62 G HA2 0.014 3.974 3.960 -0.001 0.000 0.251 62 G HA3 0.014 3.974 3.960 -0.001 0.000 0.251 62 G C 1.285 176.133 174.900 -0.087 0.000 1.008 62 G CA 0.852 45.890 45.100 -0.104 0.000 0.724 62 G HN 2.235 nan 8.290 nan 0.000 0.514 63 G N -1.842 106.881 108.800 -0.128 0.000 2.143 63 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.249 63 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.249 63 G C 0.284 175.186 174.900 0.004 0.000 0.981 63 G CA 1.158 46.239 45.100 -0.033 0.000 0.665 63 G HN 1.037 nan 8.290 nan 0.000 0.528 64 R N -1.756 118.659 120.500 -0.142 0.000 2.854 64 R HA 0.717 5.057 4.340 -0.001 0.000 0.271 64 R C -1.092 175.079 176.300 -0.215 0.000 0.994 64 R CA -0.799 55.295 56.100 -0.011 0.000 0.945 64 R CB 1.272 31.587 30.300 0.025 0.000 1.194 64 R HN 0.154 nan 8.270 nan 0.000 0.476 65 W N -0.589 120.809 121.300 0.164 0.000 2.950 65 W HA 0.542 5.201 4.660 -0.001 0.000 0.340 65 W C -0.597 176.109 176.519 0.310 0.000 1.139 65 W CA -0.292 57.196 57.345 0.239 0.000 1.188 65 W CB 2.324 31.995 29.460 0.351 0.000 1.426 65 W HN 0.335 nan 8.180 nan 0.000 0.531 66 S N 1.071 116.955 115.700 0.307 0.000 2.588 66 S HA 0.596 5.066 4.470 -0.001 0.000 0.275 66 S C -0.963 173.412 174.600 -0.375 0.000 1.130 66 S CA -0.876 57.321 58.200 -0.005 0.000 0.855 66 S CB 1.260 64.474 63.200 0.024 0.000 1.116 66 S HN 0.325 nan 8.310 nan 0.000 0.472 67 L N 2.316 123.197 121.223 -0.570 0.000 2.417 67 L HA 0.412 4.751 4.340 -0.001 0.000 0.268 67 L C 1.050 177.836 176.870 -0.140 0.000 1.158 67 L CA -0.167 54.428 54.840 -0.408 0.000 0.819 67 L CB 0.887 42.748 42.059 -0.330 0.000 1.112 67 L HN 0.836 nan 8.230 nan 0.000 0.458 68 T N -1.492 113.027 114.554 -0.058 0.000 2.936 68 T HA 0.406 4.756 4.350 -0.001 0.000 0.282 68 T C -2.041 172.671 174.700 0.021 0.000 1.003 68 T CA -1.857 60.236 62.100 -0.012 0.000 1.005 68 T CB 1.468 70.332 68.868 -0.006 0.000 1.097 68 T HN 0.336 nan 8.240 nan 0.000 0.532 69 P HA 0.101 nan 4.420 nan 0.000 0.239 69 P C 1.286 178.624 177.300 0.063 0.000 1.184 69 P CA 0.173 63.296 63.100 0.038 0.000 0.760 69 P CB -0.001 31.714 31.700 0.025 0.000 0.884 70 R N 1.137 121.677 120.500 0.067 0.000 2.120 70 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 70 R C 1.851 178.291 176.300 0.234 0.000 1.123 70 R CA 1.454 57.601 56.100 0.078 0.000 0.975 70 R CB -1.624 28.638 30.300 -0.063 0.000 0.866 70 R HN 0.167 nan 8.270 nan 0.000 0.446 71 V N -0.870 119.221 119.914 0.295 0.000 2.867 71 V HA -0.085 4.034 4.120 -0.001 0.000 0.260 71 V C 1.813 178.006 176.094 0.164 0.000 1.099 71 V CA 1.583 64.040 62.300 0.261 0.000 1.122 71 V CB -0.607 31.294 31.823 0.129 0.000 0.708 71 V HN 0.282 nan 8.190 nan 0.000 0.490 72 L N 1.829 123.131 121.223 0.132 0.000 2.456 72 L HA -0.065 4.275 4.340 -0.001 0.000 0.224 72 L C 2.760 179.702 176.870 0.120 0.000 1.148 72 L CA 1.428 56.331 54.840 0.105 0.000 0.825 72 L CB -0.578 41.528 42.059 0.077 0.000 0.937 72 L HN 0.659 nan 8.230 nan 0.000 0.450 73 S N -0.610 115.183 115.700 0.155 0.000 2.470 73 S HA -0.009 4.461 4.470 -0.001 0.000 0.225 73 S C 1.833 176.593 174.600 0.266 0.000 1.006 73 S CA 0.139 58.445 58.200 0.176 0.000 0.934 73 S CB -0.352 62.953 63.200 0.175 0.000 0.778 73 S HN 0.360 nan 8.310 nan 0.000 0.517 74 I N 2.464 123.180 120.570 0.243 0.000 2.248 74 I HA -0.118 4.052 4.170 -0.001 0.000 0.248 74 I C 2.834 179.098 176.117 0.244 0.000 1.107 74 I CA 1.370 62.803 61.300 0.221 0.000 1.373 74 I CB -0.965 37.101 38.000 0.111 0.000 1.055 74 I HN 0.494 nan 8.210 nan 0.000 0.418 75 G N -0.033 108.882 108.800 0.191 0.000 2.408 75 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 75 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 75 G C 1.520 176.536 174.900 0.193 0.000 1.150 75 G CA 0.133 45.346 45.100 0.188 0.000 0.776 75 G HN 0.310 nan 8.290 nan 0.000 0.542 76 Q N 0.556 120.433 119.800 0.128 0.000 2.248 76 Q HA -0.133 4.206 4.340 -0.001 0.000 0.208 76 Q C 1.722 177.704 176.000 -0.031 0.000 0.984 76 Q CA 0.913 56.722 55.803 0.009 0.000 0.875 76 Q CB -0.481 28.206 28.738 -0.083 0.000 0.910 76 Q HN 0.644 nan 8.270 nan 0.000 0.433 77 H N -1.706 117.427 119.070 0.106 0.000 2.562 77 H HA 0.007 4.563 4.556 -0.001 0.000 0.272 77 H C -0.321 175.112 175.328 0.176 0.000 1.019 77 H CA 0.364 56.478 56.048 0.110 0.000 1.160 77 H CB -0.017 29.803 29.762 0.097 0.000 1.334 77 H HN 0.122 nan 8.280 nan 0.000 0.611 78 Y N 0.303 120.659 120.300 0.092 0.000 2.433 78 Y HA 0.267 4.817 4.550 -0.001 0.000 0.337 78 Y C -0.929 174.997 175.900 0.044 0.000 1.026 78 Y CA -1.355 56.785 58.100 0.067 0.000 1.037 78 Y CB 1.870 40.373 38.460 0.072 0.000 1.245 78 Y HN -0.226 nan 8.280 nan 0.000 0.443 79 S N 4.960 120.349 115.700 -0.518 0.000 2.474 79 S HA 0.204 4.674 4.470 -0.001 0.000 0.320 79 S C 0.753 174.863 174.600 -0.817 0.000 1.067 79 S CA -0.390 57.524 58.200 -0.477 0.000 1.127 79 S CB 0.554 63.626 63.200 -0.214 0.000 0.971 79 S HN 0.970 nan 8.310 nan 0.000 0.472 80 E N 3.250 123.022 120.200 -0.712 0.000 2.150 80 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 80 E C 1.864 178.353 176.600 -0.185 0.000 0.985 80 E CA 1.426 57.553 56.400 -0.455 0.000 0.814 80 E CB -0.002 29.664 29.700 -0.057 0.000 0.752 80 E HN 0.827 nan 8.360 nan 0.000 0.466 81 S N 0.013 115.630 115.700 -0.139 0.000 2.368 81 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 81 S C 2.127 176.697 174.600 -0.050 0.000 1.029 81 S CA 1.162 59.320 58.200 -0.069 0.000 0.988 81 S CB -0.607 62.565 63.200 -0.047 0.000 0.838 81 S HN 0.453 nan 8.310 nan 0.000 0.462 82 H N 2.327 121.322 119.070 -0.125 0.000 2.319 82 H HA -0.037 4.518 4.556 -0.000 0.000 0.299 82 H C 2.294 177.586 175.328 -0.060 0.000 1.092 82 H CA 1.932 57.928 56.048 -0.086 0.000 1.302 82 H CB -0.769 28.939 29.762 -0.090 0.000 1.373 82 H HN 0.519 nan 8.280 nan 0.000 0.497 83 A N 1.323 124.116 122.820 -0.044 0.000 1.908 83 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 83 A C 2.615 180.161 177.584 -0.064 0.000 1.181 83 A CA 1.514 53.541 52.037 -0.016 0.000 0.627 83 A CB -0.916 18.166 19.000 0.136 0.000 0.818 83 A HN 0.443 nan 8.150 nan 0.000 0.445 84 L N -0.016 121.173 121.223 -0.055 0.000 2.017 84 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 84 L C 2.274 179.099 176.870 -0.074 0.000 1.073 84 L CA 1.882 56.694 54.840 -0.047 0.000 0.745 84 L CB -0.481 41.554 42.059 -0.039 0.000 0.894 84 L HN 0.440 nan 8.230 nan 0.000 0.432 85 I N -0.545 119.960 120.570 -0.107 0.000 2.208 85 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 85 I C 2.490 178.530 176.117 -0.129 0.000 1.097 85 I CA 1.644 62.877 61.300 -0.111 0.000 1.363 85 I CB -0.279 37.649 38.000 -0.120 0.000 1.051 85 I HN 0.348 nan 8.210 nan 0.000 0.413 86 E N 0.743 120.820 120.200 -0.206 0.000 2.072 86 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 86 E C 2.203 178.753 176.600 -0.083 0.000 0.985 86 E CA 1.362 57.658 56.400 -0.173 0.000 0.801 86 E CB -0.137 29.411 29.700 -0.253 0.000 0.750 86 E HN 0.448 nan 8.360 nan 0.000 0.452 87 A N 0.723 123.505 122.820 -0.063 0.000 2.015 87 A HA 0.172 4.492 4.320 -0.001 0.000 0.219 87 A C 1.480 179.049 177.584 -0.025 0.000 1.163 87 A CA 0.949 52.970 52.037 -0.027 0.000 0.646 87 A CB -0.691 18.304 19.000 -0.007 0.000 0.806 87 A HN 0.347 nan 8.150 nan 0.000 0.448 91 R N 0.485 120.981 120.500 -0.005 0.000 2.075 91 R HA 0.142 4.482 4.340 -0.001 0.000 0.232 91 R C 2.010 178.307 176.300 -0.004 0.000 1.126 91 R CA 1.049 57.145 56.100 -0.005 0.000 0.963 91 R CB -1.061 29.235 30.300 -0.007 0.000 0.858 91 R HN 0.329 nan 8.270 nan 0.000 0.435 92 L N 0.560 121.782 121.223 -0.001 0.000 2.093 92 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 92 L C 2.425 179.301 176.870 0.009 0.000 1.085 92 L CA 0.596 55.439 54.840 0.006 0.000 0.755 92 L CB -0.538 41.527 42.059 0.011 0.000 0.904 92 L HN 0.089 nan 8.230 nan 0.000 0.435 93 L N 0.253 121.479 121.223 0.005 0.000 2.042 93 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 93 L C 2.403 179.276 176.870 0.005 0.000 1.076 93 L CA 1.783 56.627 54.840 0.005 0.000 0.749 93 L CB -0.500 41.561 42.059 0.003 0.000 0.893 93 L HN 0.234 nan 8.230 nan 0.000 0.432 94 E N -1.104 119.097 120.200 0.001 0.000 2.051 94 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 94 E C 2.140 178.739 176.600 -0.001 0.000 0.991 94 E CA 1.613 58.013 56.400 -0.002 0.000 0.799 94 E CB -0.314 29.383 29.700 -0.005 0.000 0.748 94 E HN 0.418 nan 8.360 nan 0.000 0.449 95 V N 1.660 121.574 119.914 -0.001 0.000 2.287 95 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 95 V C 2.421 178.525 176.094 0.017 0.000 1.053 95 V CA 1.911 64.211 62.300 0.001 0.000 1.027 95 V CB -0.882 30.941 31.823 0.002 0.000 0.646 95 V HN 0.331 nan 8.190 nan 0.000 0.447 96 A N -0.334 122.499 122.820 0.023 0.000 1.940 96 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 96 A C 2.179 179.777 177.584 0.024 0.000 1.176 96 A CA 2.138 54.193 52.037 0.029 0.000 0.631 96 A CB -0.478 18.536 19.000 0.023 0.000 0.814 96 A HN 0.669 nan 8.150 nan 0.000 0.446 97 E N -0.422 119.787 120.200 0.015 0.000 2.107 97 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 97 E C 1.863 178.470 176.600 0.011 0.000 0.982 97 E CA 1.005 57.412 56.400 0.011 0.000 0.809 97 E CB -0.038 29.666 29.700 0.006 0.000 0.756 97 E HN 0.469 nan 8.360 nan 0.000 0.459 98 K N 0.174 120.579 120.400 0.008 0.000 2.167 98 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 98 K C 2.207 178.816 176.600 0.015 0.000 1.052 98 K CA 1.493 57.782 56.287 0.003 0.000 0.956 98 K CB -0.114 32.380 32.500 -0.011 0.000 0.735 98 K HN 0.232 nan 8.250 nan 0.000 0.451 99 T N -1.934 112.640 114.554 0.033 0.000 3.037 99 T HA 0.019 4.369 4.350 -0.001 0.000 0.252 99 T C 0.623 175.375 174.700 0.086 0.000 1.073 99 T CA -0.148 61.997 62.100 0.074 0.000 1.091 99 T CB 0.176 69.115 68.868 0.119 0.000 0.935 99 T HN 0.024 nan 8.240 nan 0.000 0.488 100 Q N 0.620 120.453 119.800 0.056 0.000 2.494 100 Q HA -0.118 4.221 4.340 -0.001 0.000 0.266 100 Q C -0.834 175.193 176.000 0.044 0.000 1.053 100 Q CA 1.019 56.847 55.803 0.041 0.000 1.029 100 Q CB -1.640 27.117 28.738 0.032 0.000 1.423 100 Q HN 0.705 nan 8.270 nan 0.000 0.516 101 E N -0.325 119.915 120.200 0.068 0.000 2.288 101 E HA 0.442 4.791 4.350 -0.001 0.000 0.268 101 E C -0.334 176.301 176.600 0.059 0.000 0.885 101 E CA -0.686 55.752 56.400 0.062 0.000 0.767 101 E CB 1.332 31.099 29.700 0.112 0.000 1.220 101 E HN -0.010 nan 8.360 nan 0.000 0.427 102 S N 0.899 116.622 115.700 0.039 0.000 2.563 102 S HA 0.247 4.716 4.470 -0.001 0.000 0.294 102 S C -0.027 174.618 174.600 0.075 0.000 1.279 102 S CA -0.191 58.034 58.200 0.042 0.000 1.069 102 S CB 0.271 63.483 63.200 0.020 0.000 0.828 102 S HN 0.527 nan 8.310 nan 0.000 0.497 103 A N 3.463 126.323 122.820 0.068 0.000 2.337 103 A HA 0.770 5.089 4.320 -0.001 0.000 0.329 103 A C -0.067 177.569 177.584 0.087 0.000 1.146 103 A CA -0.655 51.428 52.037 0.076 0.000 0.800 103 A CB 1.075 20.105 19.000 0.049 0.000 1.220 103 A HN 0.682 nan 8.150 nan 0.000 0.472 104 S N 0.290 116.051 115.700 0.102 0.000 2.595 104 S HA 0.641 5.111 4.470 -0.001 0.000 0.281 104 S C -1.119 173.500 174.600 0.030 0.000 1.117 104 S CA -0.538 57.731 58.200 0.116 0.000 0.873 104 S CB 1.569 64.931 63.200 0.271 0.000 1.108 104 S HN 0.916 nan 8.310 nan 0.000 0.477 105 L N 2.030 123.258 121.223 0.009 0.000 2.282 105 L HA 0.810 5.149 4.340 -0.001 0.000 0.288 105 L C 0.121 176.934 176.870 -0.095 0.000 1.033 105 L CA 0.208 55.024 54.840 -0.041 0.000 0.807 105 L CB 0.640 42.681 42.059 -0.031 0.000 1.209 105 L HN 0.789 nan 8.230 nan 0.000 0.423 106 G N 4.315 113.028 108.800 -0.145 0.000 2.420 106 G HA2 0.638 4.597 3.960 -0.001 0.000 0.331 106 G HA3 0.638 4.597 3.960 -0.001 0.000 0.331 106 G C -1.265 173.558 174.900 -0.128 0.000 1.168 106 G CA -0.261 44.717 45.100 -0.205 0.000 0.936 106 G HN 0.907 nan 8.290 nan 0.000 0.479 107 V N -0.063 119.784 119.914 -0.111 0.000 2.962 107 V HA 0.748 4.868 4.120 -0.001 0.000 0.313 107 V C -0.559 175.496 176.094 -0.066 0.000 1.099 107 V CA -1.381 60.874 62.300 -0.074 0.000 0.971 107 V CB 1.718 33.509 31.823 -0.053 0.000 1.028 107 V HN 0.631 nan 8.190 nan 0.000 0.430 108 L N 2.710 123.904 121.223 -0.048 0.000 2.367 108 L HA 0.632 4.972 4.340 -0.001 0.000 0.275 108 L C -0.354 176.501 176.870 -0.026 0.000 1.129 108 L CA 0.956 55.775 54.840 -0.035 0.000 0.839 108 L CB 0.577 42.623 42.059 -0.022 0.000 1.133 108 L HN 1.007 nan 8.230 nan 0.000 0.453 109 D N 3.731 124.117 120.400 -0.022 0.000 2.358 109 D HA 0.504 5.144 4.640 -0.001 0.000 0.253 109 D C 0.517 176.811 176.300 -0.009 0.000 1.288 109 D CA 0.703 54.696 54.000 -0.013 0.000 0.950 109 D CB 0.818 41.612 40.800 -0.010 0.000 1.197 109 D HN 0.769 nan 8.370 nan 0.000 0.550 110 G N 3.306 112.103 108.800 -0.005 0.000 2.629 110 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.313 110 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.313 110 G C 1.065 175.963 174.900 -0.004 0.000 1.217 110 G CA 0.779 45.878 45.100 -0.002 0.000 0.994 110 G HN 1.112 nan 8.290 nan 0.000 0.549 111 A N -0.011 122.807 122.820 -0.005 0.000 2.275 111 A HA 0.454 4.774 4.320 -0.001 0.000 0.212 111 A C 0.679 178.256 177.584 -0.012 0.000 1.201 111 A CA 1.360 53.394 52.037 -0.006 0.000 0.843 111 A CB 0.007 19.003 19.000 -0.007 0.000 0.873 111 A HN 0.548 nan 8.150 nan 0.000 0.492 112 D N -0.727 119.664 120.400 -0.016 0.000 2.268 112 D HA 0.483 5.123 4.640 -0.001 0.000 0.249 112 D C -0.636 175.639 176.300 -0.042 0.000 1.008 112 D CA -0.182 53.802 54.000 -0.028 0.000 0.939 112 D CB 1.973 42.765 40.800 -0.013 0.000 1.170 112 D HN -0.088 nan 8.370 nan 0.000 0.468 113 V N 1.122 120.998 119.914 -0.064 0.000 2.472 113 V HA 0.312 4.432 4.120 -0.001 0.000 0.290 113 V C 0.183 176.229 176.094 -0.080 0.000 1.037 113 V CA -0.764 61.478 62.300 -0.097 0.000 0.908 113 V CB 1.828 33.557 31.823 -0.156 0.000 0.985 113 V HN 0.244 nan 8.190 nan 0.000 0.454 114 V N 4.298 124.166 119.914 -0.077 0.000 2.427 114 V HA 0.333 4.453 4.120 -0.001 0.000 0.286 114 V C -0.670 175.382 176.094 -0.069 0.000 1.034 114 V CA -0.813 61.477 62.300 -0.016 0.000 0.893 114 V CB 1.295 33.120 31.823 0.003 0.000 0.982 114 V HN 0.725 nan 8.190 nan 0.000 0.452 115 Y N 3.257 123.546 120.300 -0.018 0.000 2.680 115 Y HA 0.258 4.808 4.550 -0.001 0.000 0.356 115 Y C 1.322 177.212 175.900 -0.016 0.000 1.122 115 Y CA 0.363 58.453 58.100 -0.016 0.000 1.509 115 Y CB 0.442 38.893 38.460 -0.015 0.000 1.245 115 Y HN 0.781 nan 8.280 nan 0.000 0.513 116 A N 2.994 125.845 122.820 0.051 0.000 1.930 116 A HA 0.425 4.744 4.320 -0.001 0.000 0.215 116 A C 1.152 178.756 177.584 0.033 0.000 1.176 116 A CA 1.147 53.200 52.037 0.026 0.000 0.632 116 A CB -0.026 18.965 19.000 -0.015 0.000 0.819 116 A HN 0.629 nan 8.150 nan 0.000 0.445 117 A N -1.646 121.202 122.820 0.046 0.000 2.594 117 A HA 0.794 5.114 4.320 -0.001 0.000 0.291 117 A C -0.489 177.138 177.584 0.072 0.000 1.105 117 A CA -0.590 51.470 52.037 0.037 0.000 0.694 117 A CB 1.125 20.126 19.000 0.003 0.000 1.291 117 A HN 0.385 nan 8.150 nan 0.000 0.410 118 R N 0.102 120.634 120.500 0.053 0.000 2.563 118 R HA 0.544 4.883 4.340 -0.001 0.000 0.262 118 R C -2.401 173.917 176.300 0.030 0.000 1.128 118 R CA -0.327 55.810 56.100 0.061 0.000 0.969 118 R CB 2.043 32.378 30.300 0.058 0.000 1.251 118 R HN 0.619 nan 8.270 nan 0.000 0.442 119 V N 6.294 126.226 119.914 0.031 0.000 2.304 119 V HA 0.437 4.557 4.120 -0.001 0.000 0.278 119 V C -2.089 174.015 176.094 0.017 0.000 1.018 119 V CA -1.506 60.805 62.300 0.018 0.000 0.814 119 V CB 1.312 33.145 31.823 0.017 0.000 1.021 119 V HN 0.686 nan 8.190 nan 0.000 0.440 120 P HA 0.364 nan 4.420 nan 0.000 0.282 120 P C -0.406 176.893 177.300 -0.001 0.000 1.249 120 P CA -0.132 62.966 63.100 -0.003 0.000 0.806 120 P CB 1.945 33.635 31.700 -0.017 0.000 0.984 121 V N 0.834 120.747 119.914 -0.002 0.000 2.834 121 V HA 0.576 4.696 4.120 -0.001 0.000 0.313 121 V C 0.157 176.245 176.094 -0.010 0.000 1.060 121 V CA -1.133 61.166 62.300 -0.002 0.000 0.989 121 V CB 1.059 32.884 31.823 0.003 0.000 1.041 121 V HN 0.325 nan 8.190 nan 0.000 0.459 122 R N 2.466 122.961 120.500 -0.008 0.000 2.235 122 R HA 0.651 4.991 4.340 -0.001 0.000 0.338 122 R C -0.119 176.174 176.300 -0.013 0.000 1.087 122 R CA -0.236 55.858 56.100 -0.011 0.000 0.948 122 R CB 0.627 30.922 30.300 -0.008 0.000 1.099 122 R HN 0.774 nan 8.270 nan 0.000 0.483 123 R N 2.988 123.478 120.500 -0.017 0.000 2.698 123 R HA 0.377 4.717 4.340 -0.001 0.000 0.275 123 R C -0.202 176.086 176.300 -0.021 0.000 1.001 123 R CA -0.803 55.286 56.100 -0.019 0.000 0.896 123 R CB 1.353 31.640 30.300 -0.023 0.000 1.218 123 R HN 0.340 nan 8.270 nan 0.000 0.462 127 I N 2.217 122.754 120.570 -0.055 0.000 2.440 127 I HA 0.425 4.594 4.170 -0.001 0.000 0.294 127 I C 0.401 176.472 176.117 -0.077 0.000 0.995 127 I CA -0.079 61.178 61.300 -0.072 0.000 1.306 127 I CB 1.129 39.085 38.000 -0.073 0.000 1.407 127 I HN 0.655 nan 8.210 nan 0.000 0.501 128 N N 3.872 122.513 118.700 -0.100 0.000 2.116 128 N HA 0.051 4.791 4.740 -0.001 0.000 0.230 128 N C -0.287 175.150 175.510 -0.121 0.000 1.326 128 N CA -0.239 52.758 53.050 -0.088 0.000 0.867 128 N CB 0.541 38.989 38.487 -0.066 0.000 1.174 128 N HN 0.429 nan 8.380 nan 0.000 0.506 129 V N -0.582 119.215 119.914 -0.195 0.000 3.287 129 V HA 0.466 4.586 4.120 -0.001 0.000 0.306 129 V C 0.416 176.373 176.094 -0.228 0.000 1.103 129 V CA -0.569 61.581 62.300 -0.251 0.000 1.159 129 V CB 0.628 32.220 31.823 -0.385 0.000 1.036 129 V HN 0.203 nan 8.190 nan 0.000 0.487 130 S N 1.377 116.968 115.700 -0.181 0.000 2.585 130 S HA 0.564 5.034 4.470 -0.001 0.000 0.277 130 S C -0.159 174.401 174.600 -0.066 0.000 1.241 130 S CA -0.708 57.433 58.200 -0.098 0.000 1.041 130 S CB 1.382 64.546 63.200 -0.060 0.000 0.987 130 S HN 0.858 nan 8.310 nan 0.000 0.512 131 V N 2.518 122.426 119.914 -0.009 0.000 2.644 131 V HA 0.321 4.440 4.120 -0.001 0.000 0.305 131 V C 1.571 177.690 176.094 0.041 0.000 1.053 131 V CA 1.847 64.175 62.300 0.046 0.000 1.186 131 V CB -0.208 31.635 31.823 0.033 0.000 0.895 131 V HN 1.346 nan 8.190 nan 0.000 0.490 132 G N 3.715 112.559 108.800 0.073 0.000 2.258 132 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.233 132 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.233 132 G C 0.382 175.323 174.900 0.068 0.000 1.006 132 G CA 0.028 45.160 45.100 0.055 0.000 0.620 132 G HN 0.791 nan 8.290 nan 0.000 0.511 133 T N 2.690 117.291 114.554 0.077 0.000 2.908 133 T HA 0.419 4.769 4.350 -0.001 0.000 0.301 133 T C 0.643 175.460 174.700 0.194 0.000 1.019 133 T CA 0.500 62.651 62.100 0.085 0.000 1.152 133 T CB 0.479 69.322 68.868 -0.042 0.000 0.966 133 T HN 0.541 nan 8.240 nan 0.000 0.540 134 R N 1.623 122.192 120.500 0.116 0.000 2.514 134 R HA 0.706 5.045 4.340 -0.001 0.000 0.301 134 R C -0.531 175.817 176.300 0.080 0.000 0.962 134 R CA -0.966 55.187 56.100 0.089 0.000 0.882 134 R CB 1.537 31.860 30.300 0.039 0.000 1.143 134 R HN 0.517 nan 8.270 nan 0.000 0.452 135 V N -0.463 119.483 119.914 0.054 0.000 2.962 135 V HA 0.610 4.730 4.120 -0.001 0.000 0.313 135 V C -2.742 173.311 176.094 -0.069 0.000 1.099 135 V CA -3.296 59.009 62.300 0.009 0.000 0.971 135 V CB 2.120 33.976 31.823 0.055 0.000 1.028 135 V HN 0.542 nan 8.190 nan 0.000 0.430 136 P HA 0.306 nan 4.420 nan 0.000 0.271 136 P C 0.670 177.810 177.300 -0.265 0.000 1.220 136 P CA 0.408 63.379 63.100 -0.215 0.000 0.768 136 P CB 1.284 32.717 31.700 -0.444 0.000 0.848 137 A N 4.124 126.857 122.820 -0.145 0.000 1.933 137 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 137 A C 1.808 179.317 177.584 -0.125 0.000 1.175 137 A CA 1.642 53.614 52.037 -0.108 0.000 0.628 137 A CB -1.773 17.202 19.000 -0.041 0.000 0.814 137 A HN 0.734 nan 8.150 nan 0.000 0.444 138 Y N -1.889 118.328 120.300 -0.140 0.000 2.352 138 Y HA 0.266 4.816 4.550 -0.001 0.000 0.292 138 Y C 1.860 177.735 175.900 -0.042 0.000 1.136 138 Y CA 0.668 58.688 58.100 -0.133 0.000 1.227 138 Y CB -0.552 37.665 38.460 -0.405 0.000 0.991 138 Y HN 0.174 nan 8.280 nan 0.000 0.545 139 A N 0.487 122.899 122.820 -0.681 0.000 2.387 139 A HA 0.329 4.649 4.320 -0.001 0.000 0.234 139 A C 0.693 178.150 177.584 -0.212 0.000 1.253 139 A CA 0.386 52.141 52.037 -0.469 0.000 0.894 139 A CB -0.670 17.887 19.000 -0.739 0.000 0.963 139 A HN 0.445 nan 8.150 nan 0.000 0.508 140 T N -3.413 111.045 114.554 -0.159 0.000 2.907 140 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 140 T C 0.159 174.839 174.700 -0.033 0.000 1.043 140 T CA -0.366 61.683 62.100 -0.084 0.000 1.003 140 T CB 1.395 70.203 68.868 -0.100 0.000 1.084 140 T HN -0.031 nan 8.240 nan 0.000 0.483 144 R N 0.979 121.471 120.500 -0.013 0.000 2.115 144 R HA 0.257 4.596 4.340 -0.001 0.000 0.226 144 R C 2.808 179.101 176.300 -0.011 0.000 1.100 144 R CA 1.390 57.480 56.100 -0.018 0.000 0.980 144 R CB -0.141 30.147 30.300 -0.021 0.000 0.875 144 R HN 0.346 nan 8.270 nan 0.000 0.445 145 A N 0.769 123.620 122.820 0.051 0.000 2.014 145 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 145 A C 2.020 179.725 177.584 0.200 0.000 1.163 145 A CA 0.841 52.982 52.037 0.175 0.000 0.652 145 A CB -0.264 18.849 19.000 0.187 0.000 0.808 145 A HN 0.174 nan 8.150 nan 0.000 0.449 146 L N -1.014 120.257 121.223 0.081 0.000 2.217 146 L HA -0.021 4.319 4.340 -0.001 0.000 0.211 146 L C 2.099 179.014 176.870 0.074 0.000 1.107 146 L CA 0.719 55.592 54.840 0.056 0.000 0.783 146 L CB -0.150 41.909 42.059 -0.001 0.000 0.919 146 L HN 0.365 nan 8.230 nan 0.000 0.442 147 L N -1.582 119.667 121.223 0.043 0.000 2.463 147 L HA 0.139 4.479 4.340 -0.001 0.000 0.219 147 L C 2.620 179.466 176.870 -0.039 0.000 1.088 147 L CA 0.335 55.184 54.840 0.014 0.000 0.849 147 L CB -0.344 41.712 42.059 -0.004 0.000 1.012 147 L HN 0.098 nan 8.230 nan 0.000 0.468 148 A N -0.107 122.619 122.820 -0.157 0.000 1.972 148 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 148 A C 1.656 178.900 177.584 -0.566 0.000 1.169 148 A CA 1.107 52.831 52.037 -0.522 0.000 0.635 148 A CB -0.436 17.937 19.000 -1.046 0.000 0.810 148 A HN 0.598 nan 8.150 nan 0.000 0.446 149 W N -0.892 120.408 121.300 -0.001 0.000 2.991 149 W HA 0.563 5.222 4.660 -0.001 0.000 0.391 149 W C 0.636 177.164 176.519 0.015 0.000 1.054 149 W CA -0.451 56.904 57.345 0.017 0.000 1.856 149 W CB -0.469 29.015 29.460 0.040 0.000 1.132 149 W HN 0.374 nan 8.180 nan 0.000 0.601 150 A N 1.884 124.803 122.820 0.166 0.000 2.386 150 A HA 0.435 4.755 4.320 -0.001 0.000 0.248 150 A C -1.968 175.666 177.584 0.084 0.000 1.082 150 A CA -0.783 51.321 52.037 0.111 0.000 0.789 150 A CB -0.389 18.652 19.000 0.068 0.000 1.025 150 A HN -0.141 nan 8.150 nan 0.000 0.490 151 P HA 0.200 nan 4.420 nan 0.000 0.268 151 P C 0.900 178.225 177.300 0.042 0.000 1.208 151 P CA 0.581 63.716 63.100 0.059 0.000 0.777 151 P CB 0.561 32.293 31.700 0.054 0.000 0.875 152 A N 2.653 125.494 122.820 0.035 0.000 1.948 152 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 152 A C 1.775 179.375 177.584 0.026 0.000 1.177 152 A CA 2.164 54.216 52.037 0.025 0.000 0.636 152 A CB -1.289 17.724 19.000 0.022 0.000 0.815 152 A HN 0.752 nan 8.150 nan 0.000 0.449 153 D N -0.277 120.140 120.400 0.028 0.000 2.178 153 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 153 D C 1.784 178.100 176.300 0.027 0.000 0.974 153 D CA 1.553 55.569 54.000 0.027 0.000 0.841 153 D CB -0.541 40.275 40.800 0.027 0.000 0.953 153 D HN 0.286 nan 8.370 nan 0.000 0.478 154 V N 1.225 121.157 119.914 0.029 0.000 2.358 154 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 154 V C 2.914 179.024 176.094 0.027 0.000 1.047 154 V CA 1.034 63.350 62.300 0.027 0.000 1.035 154 V CB -0.205 31.637 31.823 0.031 0.000 0.658 154 V HN 0.117 nan 8.190 nan 0.000 0.452 155 V N -0.086 119.844 119.914 0.028 0.000 2.295 155 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 155 V C 2.459 178.576 176.094 0.039 0.000 1.049 155 V CA 2.273 64.591 62.300 0.031 0.000 1.024 155 V CB -0.608 31.229 31.823 0.023 0.000 0.648 155 V HN 0.643 nan 8.190 nan 0.000 0.447 156 E N 0.359 120.579 120.200 0.034 0.000 2.058 156 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 156 E C 2.474 179.096 176.600 0.036 0.000 0.997 156 E CA 1.681 58.102 56.400 0.035 0.000 0.801 156 E CB -0.083 29.633 29.700 0.026 0.000 0.746 156 E HN 0.477 nan 8.360 nan 0.000 0.450 157 R N 0.057 120.574 120.500 0.029 0.000 2.073 157 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 157 R C 2.407 178.720 176.300 0.022 0.000 1.134 157 R CA 1.426 57.540 56.100 0.024 0.000 0.952 157 R CB -0.165 30.147 30.300 0.020 0.000 0.850 157 R HN 0.090 nan 8.270 nan 0.000 0.433 158 V N 0.274 120.201 119.914 0.023 0.000 2.332 158 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 158 V C 2.356 178.457 176.094 0.012 0.000 1.055 158 V CA 1.649 63.957 62.300 0.014 0.000 1.038 158 V CB -0.271 31.561 31.823 0.016 0.000 0.651 158 V HN 0.206 nan 8.190 nan 0.000 0.450 159 V N 0.218 120.165 119.914 0.055 0.000 2.295 159 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 159 V C 2.712 178.866 176.094 0.099 0.000 1.049 159 V CA 2.058 64.432 62.300 0.123 0.000 1.024 159 V CB -1.059 30.867 31.823 0.172 0.000 0.648 159 V HN 0.575 nan 8.190 nan 0.000 0.447 160 A N -0.549 122.308 122.820 0.061 0.000 1.978 160 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 160 A C 2.045 179.643 177.584 0.023 0.000 1.170 160 A CA 2.053 54.116 52.037 0.044 0.000 0.636 160 A CB -0.380 18.637 19.000 0.030 0.000 0.810 160 A HN 0.679 nan 8.150 nan 0.000 0.448 161 E N -0.226 119.977 120.200 0.003 0.000 2.472 161 E HA 0.129 4.479 4.350 -0.001 0.000 0.196 161 E C -0.124 176.446 176.600 -0.050 0.000 1.033 161 E CA -0.193 56.199 56.400 -0.013 0.000 0.886 161 E CB 0.388 30.084 29.700 -0.006 0.000 0.944 161 E HN 0.386 nan 8.360 nan 0.000 0.492 162 S N 0.715 116.343 115.700 -0.120 0.000 2.545 162 S HA 0.031 4.501 4.470 -0.001 0.000 0.275 162 S C 1.330 175.722 174.600 -0.347 0.000 1.299 162 S CA -0.211 57.793 58.200 -0.327 0.000 1.048 162 S CB 1.352 64.092 63.200 -0.766 0.000 0.938 162 S HN 0.335 nan 8.310 nan 0.000 0.496 163 T N -0.087 114.271 114.554 -0.327 0.000 2.978 163 T HA 0.071 4.421 4.350 -0.001 0.000 0.262 163 T C 0.674 175.244 174.700 -0.217 0.000 1.063 163 T CA 0.321 62.318 62.100 -0.173 0.000 1.140 163 T CB -0.759 68.082 68.868 -0.045 0.000 0.886 163 T HN 0.608 nan 8.240 nan 0.000 0.470 164 F N 0.977 120.456 119.950 -0.785 0.000 3.034 164 F HA -0.178 4.349 4.527 -0.001 0.000 0.286 164 F C 0.665 176.315 175.800 -0.250 0.000 0.804 164 F CA 0.101 57.593 58.000 -0.846 0.000 1.161 164 F CB -2.058 36.652 39.000 -0.483 0.000 1.317 164 F HN 0.352 nan 8.300 nan 0.000 0.453 165 Q N 1.639 121.468 119.800 0.047 0.000 2.315 165 Q HA 0.037 4.377 4.340 -0.001 0.000 0.289 165 Q C 0.520 176.649 176.000 0.215 0.000 1.044 165 Q CA 0.100 55.988 55.803 0.141 0.000 0.920 165 Q CB 0.815 29.637 28.738 0.140 0.000 1.214 165 Q HN 0.283 nan 8.270 nan 0.000 0.392 166 K N 3.581 124.068 120.400 0.145 0.000 2.368 166 K HA 0.064 4.383 4.320 -0.001 0.000 0.282 166 K C 0.239 176.904 176.600 0.107 0.000 1.035 166 K CA 0.225 56.591 56.287 0.132 0.000 0.973 166 K CB 0.362 32.914 32.500 0.087 0.000 0.957 166 K HN 0.646 nan 8.250 nan 0.000 0.474 167 L N 2.419 123.700 121.223 0.098 0.000 2.803 167 L HA 0.358 4.697 4.340 -0.001 0.000 0.246 167 L C 0.902 177.794 176.870 0.037 0.000 1.100 167 L CA -0.186 54.690 54.840 0.059 0.000 0.919 167 L CB 1.054 43.137 42.059 0.039 0.000 1.285 167 L HN 0.791 nan 8.230 nan 0.000 0.522 168 G N -1.101 107.725 108.800 0.042 0.000 2.766 168 G HA2 0.412 4.371 3.960 -0.001 0.000 0.288 168 G HA3 0.412 4.371 3.960 -0.001 0.000 0.288 168 G C -2.501 172.421 174.900 0.036 0.000 1.408 168 G CA -0.622 44.496 45.100 0.030 0.000 0.852 168 G HN -0.349 nan 8.290 nan 0.000 0.487 169 P HA 0.003 nan 4.420 nan 0.000 0.221 169 P C 0.790 178.111 177.300 0.034 0.000 1.145 169 P CA 1.235 64.352 63.100 0.028 0.000 0.795 169 P CB 0.385 32.097 31.700 0.021 0.000 0.775 170 E N -2.407 117.817 120.200 0.040 0.000 2.660 170 E HA 0.091 4.441 4.350 -0.001 0.000 0.216 170 E C -0.257 176.382 176.600 0.065 0.000 0.986 170 E CA -0.047 56.381 56.400 0.046 0.000 1.037 170 E CB 0.178 29.901 29.700 0.038 0.000 1.041 170 E HN 0.080 nan 8.360 nan 0.000 0.480 171 T N 2.848 117.451 114.554 0.082 0.000 2.871 171 T HA 0.062 4.411 4.350 -0.001 0.000 0.296 171 T C 0.906 175.702 174.700 0.160 0.000 0.998 171 T CA 0.034 62.212 62.100 0.129 0.000 1.162 171 T CB -0.014 68.953 68.868 0.164 0.000 0.947 171 T HN 0.206 nan 8.240 nan 0.000 0.536 172 I N 0.252 120.939 120.570 0.196 0.000 2.993 172 I HA 0.471 4.640 4.170 -0.001 0.000 0.286 172 I C 1.186 177.447 176.117 0.240 0.000 1.215 172 I CA -0.328 61.085 61.300 0.189 0.000 1.393 172 I CB 0.414 38.536 38.000 0.202 0.000 1.371 172 I HN 0.630 nan 8.210 nan 0.000 0.602 173 G N 2.325 111.176 108.800 0.086 0.000 3.274 173 G HA2 0.300 4.260 3.960 -0.001 0.000 0.250 173 G HA3 0.300 4.260 3.960 -0.001 0.000 0.250 173 G C 0.287 174.948 174.900 -0.399 0.000 1.024 173 G CA 0.612 45.709 45.100 -0.004 0.000 0.840 173 G HN 0.939 nan 8.290 nan 0.000 0.522 174 T N -3.819 110.386 114.554 -0.581 0.000 2.883 174 T HA 0.638 4.987 4.350 -0.001 0.000 0.301 174 T C 1.220 175.400 174.700 -0.867 0.000 1.158 174 T CA 0.437 62.024 62.100 -0.855 0.000 1.007 174 T CB 1.732 70.362 68.868 -0.395 0.000 1.186 174 T HN 0.284 nan 8.240 nan 0.000 0.499 175 A N 1.204 123.570 122.820 -0.756 0.000 1.933 175 A HA 0.294 4.614 4.320 -0.001 0.000 0.218 175 A C 2.527 180.033 177.584 -0.130 0.000 1.175 175 A CA 1.909 53.791 52.037 -0.259 0.000 0.628 175 A CB -1.418 17.506 19.000 -0.127 0.000 0.814 175 A HN 1.393 nan 8.150 nan 0.000 0.444 176 A N -0.143 122.581 122.820 -0.160 0.000 1.902 176 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 176 A C 1.918 179.460 177.584 -0.070 0.000 1.181 176 A CA 1.681 53.661 52.037 -0.095 0.000 0.623 176 A CB -0.488 18.456 19.000 -0.094 0.000 0.818 176 A HN 0.635 nan 8.150 nan 0.000 0.443 177 E N -0.799 119.352 120.200 -0.083 0.000 2.072 177 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 177 E C 1.943 178.550 176.600 0.013 0.000 0.985 177 E CA 1.072 57.451 56.400 -0.034 0.000 0.801 177 E CB -0.245 29.437 29.700 -0.030 0.000 0.750 177 E HN 0.497 nan 8.360 nan 0.000 0.452 178 L N 1.887 123.142 121.223 0.054 0.000 1.989 178 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 178 L C 1.994 178.885 176.870 0.036 0.000 1.071 178 L CA 1.879 56.787 54.840 0.113 0.000 0.749 178 L CB -0.389 41.816 42.059 0.244 0.000 0.890 178 L HN 0.037 nan 8.230 nan 0.000 0.431 179 E N -0.391 119.815 120.200 0.010 0.000 2.130 179 E HA -0.319 4.030 4.350 -0.001 0.000 0.196 179 E C 2.316 178.890 176.600 -0.042 0.000 0.998 179 E CA 1.522 57.908 56.400 -0.022 0.000 0.806 179 E CB -0.376 29.309 29.700 -0.026 0.000 0.738 179 E HN 0.439 nan 8.360 nan 0.000 0.459 180 R N 1.243 121.723 120.500 -0.034 0.000 2.092 180 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 180 R C 2.027 178.297 176.300 -0.051 0.000 1.119 180 R CA 1.116 57.191 56.100 -0.042 0.000 0.970 180 R CB 0.022 30.303 30.300 -0.032 0.000 0.864 180 R HN 0.002 nan 8.270 nan 0.000 0.440 181 E N 0.531 120.709 120.200 -0.036 0.000 2.106 181 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 181 E C 1.997 178.540 176.600 -0.096 0.000 0.984 181 E CA 1.049 57.421 56.400 -0.046 0.000 0.806 181 E CB -0.178 29.518 29.700 -0.007 0.000 0.750 181 E HN 0.413 nan 8.360 nan 0.000 0.458 182 L N 0.420 121.579 121.223 -0.107 0.000 2.056 182 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 182 L C 2.559 179.280 176.870 -0.248 0.000 1.078 182 L CA 1.104 55.829 54.840 -0.193 0.000 0.749 182 L CB -0.689 41.270 42.059 -0.166 0.000 0.901 182 L HN 0.049 nan 8.230 nan 0.000 0.433 183 A N 0.409 123.127 122.820 -0.170 0.000 1.908 183 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 183 A C 2.355 179.841 177.584 -0.162 0.000 1.181 183 A CA 1.773 53.716 52.037 -0.158 0.000 0.627 183 A CB -0.346 18.595 19.000 -0.099 0.000 0.818 183 A HN 0.341 nan 8.150 nan 0.000 0.445 184 K N -0.559 119.754 120.400 -0.145 0.000 2.057 184 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 184 K C 1.888 178.367 176.600 -0.201 0.000 1.050 184 K CA 1.240 57.441 56.287 -0.143 0.000 0.935 184 K CB -0.340 32.092 32.500 -0.112 0.000 0.715 184 K HN 0.304 nan 8.250 nan 0.000 0.439 185 V N 1.681 121.453 119.914 -0.236 0.000 2.287 185 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 185 V C 2.220 178.120 176.094 -0.322 0.000 1.053 185 V CA 1.722 63.849 62.300 -0.288 0.000 1.027 185 V CB -0.506 31.132 31.823 -0.307 0.000 0.646 185 V HN 0.293 nan 8.190 nan 0.000 0.447 186 R N -0.363 119.865 120.500 -0.454 0.000 2.127 186 R HA -0.207 4.132 4.340 -0.001 0.000 0.238 186 R C 2.361 178.656 176.300 -0.009 0.000 1.134 186 R CA 1.685 57.577 56.100 -0.348 0.000 0.975 186 R CB -0.261 29.806 30.300 -0.389 0.000 0.865 186 R HN 0.649 nan 8.270 nan 0.000 0.447 187 E N 0.781 120.933 120.200 -0.080 0.000 2.112 187 E HA -0.166 4.184 4.350 -0.001 0.000 0.190 187 E C 1.724 178.294 176.600 -0.051 0.000 0.979 187 E CA 0.836 57.211 56.400 -0.040 0.000 0.814 187 E CB 0.269 29.928 29.700 -0.068 0.000 0.762 187 E HN 0.415 nan 8.360 nan 0.000 0.460 188 Q N -1.033 118.671 119.800 -0.159 0.000 2.212 188 Q HA 0.080 4.420 4.340 -0.001 0.000 0.199 188 Q C 1.379 177.304 176.000 -0.125 0.000 0.950 188 Q CA 0.741 56.355 55.803 -0.315 0.000 0.863 188 Q CB 0.580 28.773 28.738 -0.909 0.000 0.944 188 Q HN 0.441 nan 8.270 nan 0.000 0.465 189 G N 0.885 109.737 108.800 0.087 0.000 2.175 189 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.244 189 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.244 189 G C -0.069 175.085 174.900 0.423 0.000 0.982 189 G CA 0.421 45.725 45.100 0.340 0.000 0.641 189 G HN 0.385 nan 8.290 nan 0.000 0.527 190 F N -2.115 117.970 119.950 0.224 0.000 2.713 190 F HA 0.851 5.378 4.527 -0.001 0.000 0.311 190 F C -0.393 175.469 175.800 0.104 0.000 1.141 190 F CA -1.553 56.541 58.000 0.156 0.000 0.939 190 F CB 0.838 39.881 39.000 0.071 0.000 1.325 190 F HN 0.755 nan 8.300 nan 0.000 0.453 191 A N 2.085 125.081 122.820 0.293 0.000 2.317 191 A HA 0.801 5.121 4.320 -0.001 0.000 0.327 191 A C -1.801 175.950 177.584 0.278 0.000 1.178 191 A CA -0.710 51.422 52.037 0.159 0.000 0.817 191 A CB 1.329 20.386 19.000 0.094 0.000 1.189 191 A HN 1.108 nan 8.150 nan 0.000 0.489 192 L N 2.720 124.072 121.223 0.215 0.000 2.381 192 L HA 0.802 5.142 4.340 -0.001 0.000 0.274 192 L C -0.056 176.896 176.870 0.136 0.000 0.988 192 L CA 0.264 55.239 54.840 0.225 0.000 0.824 192 L CB 2.231 44.466 42.059 0.294 0.000 1.263 192 L HN 0.844 nan 8.230 nan 0.000 0.410 193 T N 0.799 115.428 114.554 0.125 0.000 2.906 193 T HA 0.901 5.251 4.350 -0.001 0.000 0.295 193 T C -0.589 174.161 174.700 0.085 0.000 1.061 193 T CA -0.276 61.875 62.100 0.085 0.000 1.000 193 T CB 1.655 70.558 68.868 0.058 0.000 1.103 193 T HN 0.859 nan 8.240 nan 0.000 0.486 194 S N 0.808 116.546 115.700 0.063 0.000 2.536 194 S HA 0.586 5.056 4.470 -0.001 0.000 0.271 194 S C -0.355 174.265 174.600 0.033 0.000 1.134 194 S CA -0.821 57.407 58.200 0.047 0.000 0.897 194 S CB 1.473 64.704 63.200 0.052 0.000 1.094 194 S HN 0.911 nan 8.310 nan 0.000 0.473 195 E N 0.184 120.397 120.200 0.020 0.000 3.286 195 E HA -0.218 4.131 4.350 -0.001 0.000 0.292 195 E C 0.405 177.019 176.600 0.022 0.000 0.928 195 E CA 1.550 57.960 56.400 0.018 0.000 0.982 195 E CB -1.977 27.735 29.700 0.020 0.000 1.500 195 E HN 0.921 nan 8.360 nan 0.000 0.441 196 E N -0.399 119.813 120.200 0.020 0.000 2.251 196 E HA 0.042 4.392 4.350 -0.001 0.000 0.194 196 E C 1.990 178.587 176.600 -0.004 0.000 0.964 196 E CA 0.475 56.888 56.400 0.021 0.000 0.868 196 E CB 0.112 29.826 29.700 0.023 0.000 0.828 196 E HN 0.133 nan 8.360 nan 0.000 0.481 197 L N 0.598 121.810 121.223 -0.018 0.000 2.253 197 L HA 0.217 4.557 4.340 -0.001 0.000 0.205 197 L C 0.330 177.191 176.870 -0.014 0.000 1.078 197 L CA 1.255 56.074 54.840 -0.035 0.000 0.805 197 L CB 0.619 42.656 42.059 -0.036 0.000 0.963 197 L HN -0.121 nan 8.230 nan 0.000 0.459 198 E N -0.556 119.640 120.200 -0.006 0.000 2.388 198 E HA 0.148 4.497 4.350 -0.001 0.000 0.280 198 E C -1.240 175.358 176.600 -0.003 0.000 1.019 198 E CA -0.764 55.634 56.400 -0.004 0.000 0.806 198 E CB 1.458 31.152 29.700 -0.010 0.000 1.246 198 E HN -0.039 nan 8.360 nan 0.000 0.443 199 K N 0.823 121.222 120.400 -0.001 0.000 2.491 199 K HA 0.100 4.419 4.320 -0.001 0.000 0.279 199 K C 0.711 177.304 176.600 -0.010 0.000 1.026 199 K CA 1.793 58.079 56.287 -0.002 0.000 1.070 199 K CB 0.021 32.520 32.500 -0.001 0.000 0.887 199 K HN 0.749 nan 8.250 nan 0.000 0.481 200 G N 2.804 111.597 108.800 -0.012 0.000 2.217 200 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.246 200 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.246 200 G C -0.394 174.484 174.900 -0.037 0.000 0.990 200 G CA 0.112 45.198 45.100 -0.023 0.000 0.627 200 G HN 0.532 nan 8.290 nan 0.000 0.522 201 L N 1.758 122.964 121.223 -0.029 0.000 2.276 201 L HA 0.787 5.127 4.340 -0.001 0.000 0.286 201 L C 0.029 176.884 176.870 -0.025 0.000 1.061 201 L CA -0.902 53.916 54.840 -0.037 0.000 0.807 201 L CB 0.797 42.843 42.059 -0.022 0.000 1.177 201 L HN 0.190 nan 8.230 nan 0.000 0.429 202 I N 4.152 124.689 120.570 -0.056 0.000 2.465 202 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 202 I C -0.399 175.736 176.117 0.030 0.000 1.014 202 I CA -0.263 61.029 61.300 -0.013 0.000 1.093 202 I CB 1.909 39.878 38.000 -0.052 0.000 1.267 202 I HN 0.549 nan 8.210 nan 0.000 0.431 203 S N 6.313 122.104 115.700 0.153 0.000 2.541 203 S HA 0.693 5.162 4.470 -0.001 0.000 0.280 203 S C -0.759 174.001 174.600 0.267 0.000 1.112 203 S CA -0.637 57.692 58.200 0.216 0.000 0.925 203 S CB 2.184 65.458 63.200 0.123 0.000 1.067 203 S HN 0.364 nan 8.310 nan 0.000 0.479 204 L N 1.997 123.389 121.223 0.282 0.000 2.346 204 L HA 0.926 5.265 4.340 -0.001 0.000 0.274 204 L C -0.392 176.543 176.870 0.108 0.000 1.007 204 L CA -0.530 54.400 54.840 0.150 0.000 0.818 204 L CB 1.811 43.843 42.059 -0.046 0.000 1.284 204 L HN 0.832 nan 8.230 nan 0.000 0.424 205 A N 2.389 125.280 122.820 0.119 0.000 2.547 205 A HA 0.902 5.222 4.320 -0.001 0.000 0.297 205 A C -1.483 176.185 177.584 0.140 0.000 1.056 205 A CA -0.329 51.761 52.037 0.088 0.000 0.688 205 A CB 1.840 20.877 19.000 0.062 0.000 1.282 205 A HN 0.735 nan 8.150 nan 0.000 0.400 206 A N 2.652 125.524 122.820 0.087 0.000 2.401 206 A HA 0.975 5.295 4.320 -0.001 0.000 0.310 206 A C -3.049 174.541 177.584 0.010 0.000 1.075 206 A CA -1.885 50.214 52.037 0.103 0.000 0.746 206 A CB 1.453 20.495 19.000 0.070 0.000 1.277 206 A HN 0.562 nan 8.150 nan 0.000 0.425 207 P HA 0.336 nan 4.420 nan 0.000 0.275 207 P C -0.710 176.399 177.300 -0.318 0.000 1.228 207 P CA -0.034 62.925 63.100 -0.235 0.000 0.786 207 P CB 1.225 32.625 31.700 -0.499 0.000 0.927 208 V N 4.191 123.899 119.914 -0.344 0.000 2.417 208 V HA 0.261 4.380 4.120 -0.001 0.000 0.291 208 V C 0.171 175.971 176.094 -0.490 0.000 1.024 208 V CA -0.441 61.676 62.300 -0.304 0.000 0.861 208 V CB 0.536 32.261 31.823 -0.163 0.000 0.985 208 V HN 0.580 nan 8.190 nan 0.000 0.436 209 H N 2.340 121.140 119.070 -0.450 0.000 2.525 209 H HA 0.581 5.137 4.556 -0.001 0.000 0.340 209 H C -0.264 174.884 175.328 -0.299 0.000 1.168 209 H CA -0.640 55.060 56.048 -0.581 0.000 1.247 209 H CB 1.260 30.133 29.762 -1.482 0.000 1.568 209 H HN 0.817 nan 8.280 nan 0.000 0.536 210 D N 0.237 120.627 120.400 -0.018 0.000 2.569 210 D HA 0.295 4.935 4.640 -0.001 0.000 0.266 210 D C 1.081 177.504 176.300 0.204 0.000 1.164 210 D CA -0.521 53.534 54.000 0.091 0.000 1.071 210 D CB 0.417 41.264 40.800 0.078 0.000 1.183 210 D HN 0.510 nan 8.370 nan 0.000 0.613 211 A N -0.340 122.581 122.820 0.168 0.000 1.940 211 A HA 0.008 4.328 4.320 -0.001 0.000 0.219 211 A C 2.035 179.707 177.584 0.148 0.000 1.176 211 A CA 2.182 54.310 52.037 0.153 0.000 0.631 211 A CB -1.554 17.479 19.000 0.056 0.000 0.814 211 A HN 0.690 nan 8.150 nan 0.000 0.446 212 G N -2.046 106.826 108.800 0.119 0.000 2.598 212 G HA2 0.291 4.251 3.960 -0.001 0.000 0.215 212 G HA3 0.291 4.251 3.960 -0.001 0.000 0.215 212 G C 1.262 176.244 174.900 0.138 0.000 1.131 212 G CA 0.786 45.949 45.100 0.104 0.000 0.785 212 G HN 1.728 nan 8.290 nan 0.000 0.539 213 G N -1.170 107.746 108.800 0.192 0.000 2.157 213 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.239 213 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.239 213 G C 0.376 175.379 174.900 0.171 0.000 0.982 213 G CA 0.336 45.553 45.100 0.195 0.000 0.650 213 G HN 0.719 nan 8.290 nan 0.000 0.527 214 T N 0.822 115.441 114.554 0.108 0.000 2.907 214 T HA 0.441 4.791 4.350 -0.001 0.000 0.298 214 T C 0.778 175.445 174.700 -0.056 0.000 1.017 214 T CA -0.220 61.914 62.100 0.057 0.000 1.118 214 T CB 2.419 71.311 68.868 0.040 0.000 0.948 214 T HN 0.483 nan 8.240 nan 0.000 0.531 215 V N 4.695 124.518 119.914 -0.151 0.000 2.403 215 V HA 0.025 4.145 4.120 -0.001 0.000 0.265 215 V C 1.467 177.460 176.094 -0.167 0.000 1.034 215 V CA 0.100 62.194 62.300 -0.344 0.000 1.036 215 V CB 0.046 31.704 31.823 -0.274 0.000 1.032 215 V HN 0.906 nan 8.190 nan 0.000 0.478 216 V N 2.352 122.169 119.914 -0.162 0.000 3.590 216 V HA 0.653 4.773 4.120 -0.001 0.000 0.265 216 V C 0.827 176.870 176.094 -0.086 0.000 1.239 216 V CA 0.886 63.136 62.300 -0.085 0.000 1.117 216 V CB -0.224 31.570 31.823 -0.049 0.000 0.818 216 V HN 0.828 nan 8.190 nan 0.000 0.451 217 G N -0.353 108.376 108.800 -0.119 0.000 2.559 217 G HA2 0.588 4.547 3.960 -0.001 0.000 0.291 217 G HA3 0.588 4.547 3.960 -0.001 0.000 0.291 217 G C -1.465 173.369 174.900 -0.111 0.000 1.424 217 G CA 0.052 45.093 45.100 -0.099 0.000 0.786 217 G HN 1.037 nan 8.290 nan 0.000 0.485 218 V N -2.383 117.478 119.914 -0.089 0.000 2.876 218 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 218 V C -0.440 175.617 176.094 -0.061 0.000 1.085 218 V CA -1.119 61.138 62.300 -0.071 0.000 0.945 218 V CB 1.522 33.318 31.823 -0.045 0.000 1.017 218 V HN 0.756 nan 8.190 nan 0.000 0.428 219 V N 3.105 122.993 119.914 -0.043 0.000 2.407 219 V HA 0.863 4.982 4.120 -0.001 0.000 0.278 219 V C 0.631 176.719 176.094 -0.011 0.000 1.037 219 V CA 0.550 62.834 62.300 -0.027 0.000 0.900 219 V CB 1.007 32.814 31.823 -0.026 0.000 0.983 219 V HN 1.431 nan 8.190 nan 0.000 0.459 220 A N 4.008 126.830 122.820 0.004 0.000 2.469 220 A HA 0.869 5.189 4.320 -0.001 0.000 0.299 220 A C -0.983 176.652 177.584 0.085 0.000 1.098 220 A CA -0.532 51.526 52.037 0.035 0.000 0.737 220 A CB 2.046 21.049 19.000 0.005 0.000 1.312 220 A HN 0.960 nan 8.150 nan 0.000 0.414 221 C N 0.592 119.977 119.300 0.141 0.000 2.931 221 C HA 0.788 5.248 4.460 -0.001 0.000 0.370 221 C C -0.479 174.723 174.990 0.353 0.000 1.071 221 C CA -0.116 59.039 59.018 0.229 0.000 1.266 221 C CB 0.763 28.628 27.740 0.209 0.000 1.691 221 C HN 0.983 nan 8.230 nan 0.000 0.511 222 S N 2.373 118.207 115.700 0.224 0.000 2.599 222 S HA 0.887 5.356 4.470 -0.001 0.000 0.294 222 S C -0.518 173.901 174.600 -0.302 0.000 1.094 222 S CA -0.383 57.833 58.200 0.026 0.000 0.931 222 S CB 2.098 65.310 63.200 0.021 0.000 1.093 222 S HN 0.970 nan 8.310 nan 0.000 0.488 223 T N 0.167 114.339 114.554 -0.637 0.000 2.804 223 T HA 0.655 5.005 4.350 -0.001 0.000 0.290 223 T C -1.128 173.365 174.700 -0.344 0.000 1.099 223 T CA -0.449 61.289 62.100 -0.604 0.000 1.011 223 T CB 1.624 69.868 68.868 -1.040 0.000 1.291 223 T HN 0.496 nan 8.240 nan 0.000 0.523 224 S N 0.103 115.658 115.700 -0.241 0.000 2.509 224 S HA 0.428 4.898 4.470 -0.001 0.000 0.297 224 S C 1.453 175.980 174.600 -0.122 0.000 1.118 224 S CA 0.037 58.151 58.200 -0.144 0.000 1.074 224 S CB 1.018 64.159 63.200 -0.098 0.000 1.038 224 S HN 0.829 nan 8.310 nan 0.000 0.498 225 S N 3.728 119.380 115.700 -0.080 0.000 2.507 225 S HA -0.019 4.450 4.470 -0.001 0.000 0.235 225 S C 1.650 176.229 174.600 -0.036 0.000 0.988 225 S CA 0.677 58.848 58.200 -0.048 0.000 0.944 225 S CB -0.450 62.734 63.200 -0.026 0.000 0.762 225 S HN 0.877 nan 8.310 nan 0.000 0.526 226 A N 1.262 124.057 122.820 -0.041 0.000 2.167 226 A HA 0.234 4.554 4.320 -0.001 0.000 0.214 226 A C 2.312 179.877 177.584 -0.033 0.000 1.151 226 A CA 0.345 52.363 52.037 -0.031 0.000 0.735 226 A CB -0.197 18.785 19.000 -0.030 0.000 0.802 226 A HN 0.494 nan 8.150 nan 0.000 0.467 227 R N -1.092 119.379 120.500 -0.048 0.000 2.191 227 R HA 0.184 4.524 4.340 -0.001 0.000 0.196 227 R C -0.588 175.694 176.300 -0.030 0.000 0.991 227 R CA 0.322 56.396 56.100 -0.043 0.000 1.075 227 R CB 0.317 30.578 30.300 -0.065 0.000 1.040 227 R HN 0.412 nan 8.270 nan 0.000 0.526 228 N N 0.483 119.158 118.700 -0.041 0.000 2.308 228 N HA 0.079 4.818 4.740 -0.001 0.000 0.283 228 N C -0.829 174.683 175.510 0.003 0.000 1.105 228 N CA -0.265 52.782 53.050 -0.005 0.000 0.840 228 N CB 2.337 40.827 38.487 0.005 0.000 1.633 228 N HN -0.031 nan 8.380 nan 0.000 0.476 229 T N -1.711 112.864 114.554 0.035 0.000 2.813 229 T HA 0.252 4.601 4.350 -0.001 0.000 0.297 229 T C -1.756 172.997 174.700 0.088 0.000 1.036 229 T CA -0.985 61.143 62.100 0.046 0.000 1.044 229 T CB 1.207 70.102 68.868 0.045 0.000 0.993 229 T HN 0.148 nan 8.240 nan 0.000 0.535 230 P HA -0.044 nan 4.420 nan 0.000 0.216 230 P C 1.613 179.005 177.300 0.154 0.000 1.150 230 P CA 1.543 64.730 63.100 0.144 0.000 0.837 230 P CB -0.284 31.482 31.700 0.111 0.000 0.786 231 A N -0.519 122.365 122.820 0.107 0.000 1.898 231 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 231 A C 2.263 179.896 177.584 0.082 0.000 1.181 231 A CA 1.454 53.544 52.037 0.087 0.000 0.620 231 A CB -1.255 17.784 19.000 0.065 0.000 0.819 231 A HN 0.168 nan 8.150 nan 0.000 0.442 232 Q N -1.774 118.082 119.800 0.092 0.000 2.061 232 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 232 Q C 1.947 178.032 176.000 0.141 0.000 0.984 232 Q CA 1.666 57.526 55.803 0.093 0.000 0.846 232 Q CB -0.324 28.467 28.738 0.088 0.000 0.902 232 Q HN 0.688 nan 8.270 nan 0.000 0.421 233 F N 1.456 121.405 119.950 -0.002 0.000 2.134 233 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 233 F C 2.391 178.172 175.800 -0.032 0.000 1.097 233 F CA 1.514 59.507 58.000 -0.012 0.000 1.264 233 F CB -0.230 38.768 39.000 -0.003 0.000 1.001 233 F HN -0.095 nan 8.300 nan 0.000 0.479 234 R N 0.451 120.916 120.500 -0.058 0.000 2.083 234 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 234 R C 2.152 178.329 176.300 -0.205 0.000 1.137 234 R CA 2.190 58.178 56.100 -0.187 0.000 0.951 234 R CB -0.363 29.933 30.300 -0.006 0.000 0.851 234 R HN 0.401 nan 8.270 nan 0.000 0.434 235 E N -0.156 119.991 120.200 -0.089 0.000 2.077 235 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 235 E C 2.124 178.665 176.600 -0.098 0.000 0.989 235 E CA 0.885 57.242 56.400 -0.073 0.000 0.800 235 E CB -0.097 29.593 29.700 -0.017 0.000 0.746 235 E HN 0.309 nan 8.360 nan 0.000 0.452 236 Q N 0.237 119.984 119.800 -0.088 0.000 2.123 236 Q HA -0.048 4.292 4.340 -0.001 0.000 0.199 236 Q C 1.768 177.675 176.000 -0.154 0.000 0.966 236 Q CA 1.547 57.305 55.803 -0.076 0.000 0.845 236 Q CB 0.196 28.936 28.738 0.002 0.000 0.907 236 Q HN 0.253 nan 8.270 nan 0.000 0.439 237 A N -0.894 121.738 122.820 -0.313 0.000 2.108 237 A HA 0.114 4.434 4.320 -0.001 0.000 0.206 237 A C 2.164 179.509 177.584 -0.398 0.000 1.212 237 A CA 0.348 52.140 52.037 -0.408 0.000 0.843 237 A CB -0.076 18.442 19.000 -0.803 0.000 0.902 237 A HN 0.157 nan 8.150 nan 0.000 0.477 238 V N 1.216 120.856 119.914 -0.456 0.000 2.287 238 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 238 V C -0.205 175.702 176.094 -0.312 0.000 1.053 238 V CA 2.821 64.818 62.300 -0.505 0.000 1.027 238 V CB -1.319 30.058 31.823 -0.743 0.000 0.646 238 V HN 0.345 nan 8.190 nan 0.000 0.447 239 P HA -0.198 nan 4.420 nan 0.000 0.215 239 P C 2.007 179.242 177.300 -0.108 0.000 1.163 239 P CA 2.386 65.408 63.100 -0.130 0.000 0.894 239 P CB -0.344 31.299 31.700 -0.095 0.000 0.791 240 C N -2.614 116.620 119.300 -0.110 0.000 2.448 240 C HA 0.057 4.517 4.460 -0.001 0.000 0.280 240 C C 2.485 177.427 174.990 -0.081 0.000 1.398 240 C CA 0.022 58.992 59.018 -0.079 0.000 1.774 240 C CB -1.658 26.044 27.740 -0.064 0.000 1.888 240 C HN 0.036 nan 8.230 nan 0.000 0.519 241 V N 1.327 121.169 119.914 -0.121 0.000 2.379 241 V HA -0.122 3.998 4.120 -0.001 0.000 0.245 241 V C 2.792 178.840 176.094 -0.076 0.000 1.044 241 V CA 2.013 64.250 62.300 -0.104 0.000 1.036 241 V CB -0.603 31.129 31.823 -0.153 0.000 0.664 241 V HN 0.591 nan 8.190 nan 0.000 0.453 242 L N 0.114 121.283 121.223 -0.090 0.000 2.042 242 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 242 L C 2.694 179.551 176.870 -0.021 0.000 1.076 242 L CA 1.725 56.541 54.840 -0.040 0.000 0.749 242 L CB -0.721 41.318 42.059 -0.033 0.000 0.893 242 L HN 0.382 nan 8.230 nan 0.000 0.432 243 A N -0.287 122.515 122.820 -0.030 0.000 1.929 243 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 243 A C 2.504 180.083 177.584 -0.010 0.000 1.176 243 A CA 1.456 53.484 52.037 -0.015 0.000 0.628 243 A CB -0.586 18.402 19.000 -0.021 0.000 0.816 243 A HN 0.394 nan 8.150 nan 0.000 0.444 244 A N -0.060 122.748 122.820 -0.019 0.000 1.933 244 A HA 0.185 4.505 4.320 -0.001 0.000 0.218 244 A C 2.469 180.046 177.584 -0.011 0.000 1.175 244 A CA 1.956 53.984 52.037 -0.015 0.000 0.628 244 A CB -0.917 18.071 19.000 -0.020 0.000 0.814 244 A HN 0.995 nan 8.150 nan 0.000 0.444 245 A N -0.203 122.607 122.820 -0.017 0.000 1.930 245 A HA 0.206 4.526 4.320 -0.001 0.000 0.217 245 A C 2.466 180.051 177.584 0.001 0.000 1.175 245 A CA 1.913 53.937 52.037 -0.022 0.000 0.627 245 A CB -0.888 18.091 19.000 -0.034 0.000 0.815 245 A HN 0.996 nan 8.150 nan 0.000 0.443 246 A N -0.205 122.629 122.820 0.023 0.000 1.930 246 A HA 0.224 4.544 4.320 -0.001 0.000 0.217 246 A C 2.468 180.091 177.584 0.065 0.000 1.175 246 A CA 1.886 53.961 52.037 0.063 0.000 0.627 246 A CB -0.877 18.156 19.000 0.055 0.000 0.815 246 A HN 0.959 nan 8.150 nan 0.000 0.443 247 A N -0.579 122.262 122.820 0.034 0.000 1.898 247 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 247 A C 2.099 179.702 177.584 0.032 0.000 1.181 247 A CA 1.638 53.692 52.037 0.029 0.000 0.620 247 A CB -0.572 18.436 19.000 0.013 0.000 0.819 247 A HN 0.620 nan 8.150 nan 0.000 0.442 248 L N 0.161 121.397 121.223 0.021 0.000 2.093 248 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 248 L C 2.462 179.350 176.870 0.031 0.000 1.085 248 L CA 2.452 57.301 54.840 0.014 0.000 0.755 248 L CB -0.758 41.297 42.059 -0.007 0.000 0.904 248 L HN 0.304 nan 8.230 nan 0.000 0.435 249 S N 0.114 115.840 115.700 0.044 0.000 2.359 249 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 249 S C 2.132 176.838 174.600 0.176 0.000 1.035 249 S CA 1.213 59.467 58.200 0.090 0.000 1.018 249 S CB -0.763 62.490 63.200 0.089 0.000 0.876 249 S HN 0.664 nan 8.310 nan 0.000 0.448 250 A N 2.029 124.941 122.820 0.154 0.000 1.908 250 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 250 A C 1.033 178.660 177.584 0.071 0.000 1.181 250 A CA 1.113 53.215 52.037 0.108 0.000 0.627 250 A CB -0.653 18.384 19.000 0.061 0.000 0.818 250 A HN 0.378 nan 8.150 nan 0.000 0.445 254 F N 2.756 122.699 119.950 -0.011 0.000 2.538 254 F HA 0.535 5.061 4.527 -0.001 0.000 0.371 254 F C 1.052 176.825 175.800 -0.044 0.000 1.087 254 F CA -0.273 57.713 58.000 -0.024 0.000 1.250 254 F CB 1.605 40.603 39.000 -0.003 0.000 1.110 254 F HN 0.057 nan 8.300 nan 0.000 0.570 255 A N 4.868 127.273 122.820 -0.693 0.000 2.415 255 A HA 0.546 4.866 4.320 -0.001 0.000 0.248 255 A C 0.990 178.128 177.584 -0.743 0.000 1.299 255 A CA 0.373 52.075 52.037 -0.559 0.000 0.899 255 A CB -1.371 17.427 19.000 -0.337 0.000 0.997 255 A HN 1.723 nan 8.150 nan 0.000 0.506 256 G N 0.000 108.003 108.800 -1.328 0.000 5.446 256 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 256 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 256 G CA 0.000 44.618 45.100 -0.803 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925