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 2jk0_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQXXXXXAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.504 175.510 -0.010 0.000 1.280 3 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 4 L N 3.015 124.230 121.223 -0.012 0.000 2.325 4 L HA 0.568 4.909 4.340 0.001 0.000 0.278 4 L C -2.246 174.613 176.870 -0.018 0.000 1.023 4 L CA -1.564 53.266 54.840 -0.016 0.000 0.811 4 L CB 1.635 43.683 42.059 -0.018 0.000 1.249 4 L HN 0.167 nan 8.230 nan 0.000 0.431 5 P HA 0.024 nan 4.420 nan 0.000 0.267 5 P C -1.236 176.049 177.300 -0.025 0.000 1.200 5 P CA -0.120 62.967 63.100 -0.023 0.000 0.772 5 P CB 0.331 32.015 31.700 -0.027 0.000 0.855 6 N N 2.991 121.678 118.700 -0.022 0.000 2.422 6 N HA 0.301 5.042 4.740 0.001 0.000 0.266 6 N C -0.617 174.876 175.510 -0.027 0.000 1.007 6 N CA -0.136 52.900 53.050 -0.023 0.000 0.941 6 N CB 0.727 39.203 38.487 -0.019 0.000 1.115 6 N HN 0.216 nan 8.380 nan 0.000 0.492 7 I N 2.352 122.902 120.570 -0.033 0.000 2.436 7 I HA 0.299 4.470 4.170 0.001 0.000 0.289 7 I C -0.090 176.004 176.117 -0.039 0.000 1.010 7 I CA -0.849 60.428 61.300 -0.039 0.000 1.098 7 I CB 1.738 39.709 38.000 -0.048 0.000 1.266 7 I HN 0.037 nan 8.210 nan 0.000 0.434 8 V N 6.996 126.885 119.914 -0.041 0.000 2.407 8 V HA 0.407 4.528 4.120 0.001 0.000 0.278 8 V C 0.427 176.487 176.094 -0.057 0.000 1.037 8 V CA -0.524 61.750 62.300 -0.044 0.000 0.900 8 V CB 1.735 33.534 31.823 -0.040 0.000 0.983 8 V HN 0.405 nan 8.190 nan 0.000 0.459 9 I N 6.157 126.694 120.570 -0.054 0.000 2.304 9 I HA 0.322 4.493 4.170 0.001 0.000 0.291 9 I C -0.740 175.337 176.117 -0.066 0.000 1.018 9 I CA -0.389 60.872 61.300 -0.064 0.000 1.260 9 I CB 1.236 39.206 38.000 -0.051 0.000 1.390 9 I HN 0.370 nan 8.210 nan 0.000 0.475 10 L N 6.763 127.931 121.223 -0.091 0.000 2.287 10 L HA 0.566 4.907 4.340 0.001 0.000 0.287 10 L C 0.311 177.133 176.870 -0.079 0.000 1.022 10 L CA -0.051 54.739 54.840 -0.083 0.000 0.814 10 L CB 1.547 43.548 42.059 -0.097 0.000 1.217 10 L HN 0.632 nan 8.230 nan 0.000 0.420 11 A N 1.333 124.123 122.820 -0.050 0.000 2.274 11 A HA 0.597 4.918 4.320 0.001 0.000 0.309 11 A C 0.757 178.326 177.584 -0.025 0.000 1.226 11 A CA 0.073 52.089 52.037 -0.035 0.000 0.853 11 A CB 0.497 19.481 19.000 -0.027 0.000 1.146 11 A HN 0.833 nan 8.150 nan 0.000 0.518 12 T N -0.687 113.859 114.554 -0.013 0.000 3.010 12 T HA 0.533 4.884 4.350 0.001 0.000 0.257 12 T C 0.978 175.649 174.700 -0.050 0.000 1.020 12 T CA 0.993 63.085 62.100 -0.014 0.000 0.938 12 T CB -0.138 68.756 68.868 0.043 0.000 1.049 12 T HN 2.427 nan 8.240 nan 0.000 0.522 13 G N 0.148 108.920 108.800 -0.046 0.000 2.341 13 G HA2 0.435 4.396 3.960 0.001 0.000 0.196 13 G HA3 0.435 4.396 3.960 0.001 0.000 0.196 13 G C 0.136 175.002 174.900 -0.057 0.000 1.231 13 G CA -0.104 44.964 45.100 -0.053 0.000 1.155 13 G HN 1.907 nan 8.290 nan 0.000 0.529 14 G N -3.081 105.680 108.800 -0.064 0.000 2.661 14 G HA2 0.307 4.268 3.960 0.001 0.000 0.685 14 G HA3 0.307 4.268 3.960 0.001 0.000 0.685 14 G C 0.720 175.612 174.900 -0.013 0.000 1.298 14 G CA 0.671 45.742 45.100 -0.049 0.000 0.855 14 G HN 1.837 nan 8.290 nan 0.000 0.560 15 T N 0.286 114.845 114.554 0.007 0.000 2.962 15 T HA -0.029 4.322 4.350 0.001 0.000 0.270 15 T C 2.434 177.146 174.700 0.020 0.000 1.088 15 T CA 1.470 63.580 62.100 0.017 0.000 1.127 15 T CB -0.187 68.699 68.868 0.030 0.000 0.883 15 T HN 0.525 nan 8.240 nan 0.000 0.493 16 I N 0.886 121.471 120.570 0.024 0.000 2.361 16 I HA -0.134 4.036 4.170 0.001 0.000 0.251 16 I C 1.886 178.010 176.117 0.012 0.000 1.133 16 I CA 0.945 62.258 61.300 0.023 0.000 1.413 16 I CB -0.110 37.908 38.000 0.029 0.000 1.073 16 I HN 0.165 nan 8.210 nan 0.000 0.424 17 A N 0.329 123.151 122.820 0.004 0.000 2.577 17 A HA 0.479 4.800 4.320 0.001 0.000 0.280 17 A C 0.704 178.286 177.584 -0.002 0.000 1.331 17 A CA 0.139 52.175 52.037 -0.001 0.000 0.935 17 A CB -0.737 18.259 19.000 -0.008 0.000 1.082 17 A HN 0.389 nan 8.150 nan 0.000 0.525 18 G N -0.945 107.856 108.800 0.001 0.000 2.379 18 G HA2 0.596 4.556 3.960 0.001 0.000 0.327 18 G HA3 0.596 4.556 3.960 0.001 0.000 0.327 18 G C -0.181 174.721 174.900 0.002 0.000 1.145 18 G CA 0.484 45.585 45.100 0.000 0.000 0.905 18 G HN 0.596 nan 8.290 nan 0.000 0.466 19 S N -0.637 115.063 115.700 0.000 0.000 2.704 19 S HA 0.994 5.465 4.470 0.001 0.000 0.305 19 S C -0.019 174.581 174.600 0.000 0.000 1.107 19 S CA -0.334 57.866 58.200 0.000 0.000 0.993 19 S CB 1.780 64.980 63.200 -0.001 0.000 1.110 19 S HN 1.976 nan 8.310 nan 0.000 0.534 20 A N -0.599 122.221 122.820 0.000 0.000 2.609 20 A HA 0.827 5.148 4.320 0.001 0.000 0.291 20 A C 0.870 178.454 177.584 -0.000 0.000 1.096 20 A CA 0.217 52.254 52.037 -0.000 0.000 0.684 20 A CB 0.237 19.237 19.000 0.001 0.000 1.282 20 A HN 1.992 nan 8.150 nan 0.000 0.412 21 A N 0.285 123.105 122.820 -0.001 0.000 1.873 21 A HA 0.334 4.655 4.320 0.001 0.000 0.218 21 A C 1.356 178.940 177.584 -0.001 0.000 1.193 21 A CA 2.484 54.520 52.037 -0.001 0.000 0.629 21 A CB -0.641 18.358 19.000 -0.001 0.000 0.826 21 A HN 2.429 nan 8.150 nan 0.000 0.447 22 A N -1.121 121.699 122.820 -0.000 0.000 2.354 22 A HA 0.516 4.837 4.320 0.001 0.000 0.321 22 A C 0.651 178.235 177.584 0.000 0.000 1.125 22 A CA -0.084 51.953 52.037 -0.000 0.000 0.799 22 A CB 0.574 19.574 19.000 -0.001 0.000 1.293 22 A HN 0.452 nan 8.150 nan 0.000 0.452 23 N N 0.018 118.719 118.700 0.000 0.000 2.521 23 N HA -0.087 4.653 4.740 0.001 0.000 0.188 23 N C 0.725 176.236 175.510 0.001 0.000 1.146 23 N CA 1.433 54.484 53.050 0.001 0.000 0.893 23 N CB -0.014 38.473 38.487 0.000 0.000 0.975 23 N HN 0.478 nan 8.380 nan 0.000 0.451 24 T N -1.522 113.033 114.554 0.001 0.000 3.163 24 T HA 0.224 4.575 4.350 0.001 0.000 0.252 24 T C 0.452 175.153 174.700 0.002 0.000 1.056 24 T CA 0.492 62.592 62.100 0.001 0.000 0.947 24 T CB -0.234 68.635 68.868 0.000 0.000 1.016 24 T HN 0.586 nan 8.240 nan 0.000 0.554 32 G N 0.929 109.726 108.800 -0.005 0.000 2.395 32 G HA2 0.724 4.685 3.960 0.001 0.000 0.283 32 G HA3 0.724 4.685 3.960 0.001 0.000 0.283 32 G C 0.305 175.201 174.900 -0.006 0.000 1.178 32 G CA 0.289 45.386 45.100 -0.005 0.000 0.837 32 G HN 1.897 nan 8.290 nan 0.000 0.518 33 A N -0.310 122.506 122.820 -0.008 0.000 2.340 33 A HA 0.792 5.112 4.320 0.001 0.000 0.268 33 A C 0.135 177.714 177.584 -0.007 0.000 1.100 33 A CA 0.108 52.140 52.037 -0.009 0.000 0.803 33 A CB 0.532 19.525 19.000 -0.012 0.000 1.043 33 A HN 2.103 nan 8.150 nan 0.000 0.488 34 L N 1.244 122.462 121.223 -0.007 0.000 2.385 34 L HA 0.835 5.175 4.340 0.001 0.000 0.273 34 L C 0.626 177.492 176.870 -0.008 0.000 0.990 34 L CA -0.365 54.471 54.840 -0.006 0.000 0.821 34 L CB 0.812 42.869 42.059 -0.003 0.000 1.279 34 L HN 1.417 nan 8.230 nan 0.000 0.412 35 G N 0.321 109.117 108.800 -0.007 0.000 2.636 35 G HA2 0.413 4.374 3.960 0.001 0.000 0.246 35 G HA3 0.413 4.374 3.960 0.001 0.000 0.246 35 G C 1.229 176.124 174.900 -0.009 0.000 1.216 35 G CA 0.522 45.616 45.100 -0.009 0.000 0.854 35 G HN 1.541 nan 8.290 nan 0.000 0.572 36 V N 0.161 120.068 119.914 -0.012 0.000 2.332 36 V HA -0.157 3.963 4.120 0.001 0.000 0.248 36 V C 2.752 178.839 176.094 -0.010 0.000 1.055 36 V CA 2.870 65.162 62.300 -0.013 0.000 1.038 36 V CB -0.296 31.516 31.823 -0.019 0.000 0.651 36 V HN 0.818 nan 8.190 nan 0.000 0.450 37 E N -0.140 120.054 120.200 -0.009 0.000 2.150 37 E HA -0.144 4.207 4.350 0.001 0.000 0.193 37 E C 2.140 178.738 176.600 -0.003 0.000 0.985 37 E CA 1.813 58.209 56.400 -0.007 0.000 0.814 37 E CB -0.490 29.206 29.700 -0.007 0.000 0.752 37 E HN 0.743 nan 8.360 nan 0.000 0.466 38 T N 0.575 115.127 114.554 -0.003 0.000 2.821 38 T HA -0.117 4.234 4.350 0.001 0.000 0.267 38 T C 1.522 176.223 174.700 0.002 0.000 1.046 38 T CA 0.808 62.907 62.100 -0.001 0.000 1.139 38 T CB -0.128 68.739 68.868 -0.002 0.000 0.871 38 T HN 0.059 nan 8.240 nan 0.000 0.454 39 L N 0.562 121.785 121.223 0.001 0.000 2.056 39 L HA 0.146 4.487 4.340 0.001 0.000 0.207 39 L C 2.254 179.129 176.870 0.008 0.000 1.078 39 L CA 1.200 56.042 54.840 0.005 0.000 0.749 39 L CB -0.873 41.187 42.059 0.002 0.000 0.901 39 L HN 0.293 nan 8.230 nan 0.000 0.433 40 I N -1.383 119.189 120.570 0.004 0.000 2.252 40 I HA -0.281 3.890 4.170 0.001 0.000 0.245 40 I C 2.395 178.519 176.117 0.011 0.000 1.102 40 I CA 0.973 62.276 61.300 0.006 0.000 1.385 40 I CB -0.248 37.751 38.000 -0.002 0.000 1.064 40 I HN 0.339 nan 8.210 nan 0.000 0.414 41 Q N 0.434 120.239 119.800 0.007 0.000 2.230 41 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 41 Q C 2.445 178.452 176.000 0.011 0.000 0.963 41 Q CA 1.192 57.000 55.803 0.008 0.000 0.866 41 Q CB -0.117 28.624 28.738 0.004 0.000 0.931 41 Q HN 0.564 nan 8.270 nan 0.000 0.452 42 A N 0.623 123.450 122.820 0.012 0.000 1.978 42 A HA -0.077 4.244 4.320 0.001 0.000 0.220 42 A C 1.188 178.783 177.584 0.019 0.000 1.170 42 A CA 0.932 52.977 52.037 0.013 0.000 0.636 42 A CB 0.116 19.123 19.000 0.012 0.000 0.810 42 A HN 0.151 nan 8.150 nan 0.000 0.448 43 V N 0.970 120.902 119.914 0.031 0.000 2.266 43 V HA 0.204 4.325 4.120 0.001 0.000 0.271 43 V C -1.788 174.339 176.094 0.055 0.000 1.032 43 V CA -0.913 61.417 62.300 0.051 0.000 0.806 43 V CB 1.121 32.995 31.823 0.086 0.000 1.052 43 V HN 0.301 nan 8.190 nan 0.000 0.449 44 P HA -0.040 nan 4.420 nan 0.000 0.229 44 P C 0.952 178.289 177.300 0.060 0.000 1.160 44 P CA 0.723 63.846 63.100 0.039 0.000 0.777 44 P CB 0.662 32.376 31.700 0.024 0.000 0.814 45 E N -0.158 120.099 120.200 0.095 0.000 2.409 45 E HA -0.036 4.315 4.350 0.001 0.000 0.198 45 E C 2.005 178.723 176.600 0.197 0.000 1.024 45 E CA 0.388 56.882 56.400 0.156 0.000 0.861 45 E CB -0.820 28.984 29.700 0.174 0.000 0.788 45 E HN 0.259 nan 8.360 nan 0.000 0.521 46 L N 0.590 121.894 121.223 0.134 0.000 2.079 46 L HA -0.218 4.123 4.340 0.001 0.000 0.210 46 L C 1.918 178.784 176.870 -0.007 0.000 1.081 46 L CA 1.286 56.143 54.840 0.029 0.000 0.752 46 L CB -0.335 41.731 42.059 0.013 0.000 0.896 46 L HN 0.128 nan 8.230 nan 0.000 0.433 47 K N -1.056 119.353 120.400 0.016 0.000 2.360 47 K HA -0.156 4.165 4.320 0.001 0.000 0.201 47 K C 1.896 178.499 176.600 0.004 0.000 1.046 47 K CA 1.333 57.623 56.287 0.005 0.000 0.945 47 K CB -0.194 32.313 32.500 0.011 0.000 0.750 47 K HN 0.144 nan 8.250 nan 0.000 0.464 48 T N 0.273 114.839 114.554 0.020 0.000 3.113 48 T HA 0.123 4.474 4.350 0.001 0.000 0.256 48 T C 1.330 176.023 174.700 -0.011 0.000 1.131 48 T CA 0.405 62.517 62.100 0.020 0.000 1.074 48 T CB 0.157 69.060 68.868 0.058 0.000 0.944 48 T HN 0.095 nan 8.240 nan 0.000 0.516 49 L N -0.208 120.986 121.223 -0.049 0.000 2.547 49 L HA 0.613 4.954 4.340 0.001 0.000 0.218 49 L C 0.776 177.600 176.870 -0.077 0.000 1.048 49 L CA -0.035 54.746 54.840 -0.098 0.000 0.859 49 L CB 0.310 42.240 42.059 -0.215 0.000 1.128 49 L HN 0.198 nan 8.230 nan 0.000 0.483 50 A N -0.917 121.865 122.820 -0.062 0.000 2.566 50 A HA 0.501 4.821 4.320 0.001 0.000 0.290 50 A C -1.536 176.027 177.584 -0.035 0.000 1.071 50 A CA -0.726 51.282 52.037 -0.049 0.000 0.658 50 A CB 0.797 19.761 19.000 -0.059 0.000 1.285 50 A HN 0.001 nan 8.150 nan 0.000 0.427 51 N N 1.039 119.722 118.700 -0.029 0.000 2.488 51 N HA 0.453 5.193 4.740 0.001 0.000 0.274 51 N C -0.775 174.720 175.510 -0.026 0.000 1.111 51 N CA -0.007 53.030 53.050 -0.023 0.000 0.974 51 N CB 0.924 39.400 38.487 -0.018 0.000 1.089 51 N HN 0.489 nan 8.380 nan 0.000 0.465 52 I N 1.669 122.225 120.570 -0.024 0.000 2.441 52 I HA 0.307 4.478 4.170 0.001 0.000 0.295 52 I C 0.261 176.365 176.117 -0.022 0.000 0.994 52 I CA -0.625 60.659 61.300 -0.026 0.000 1.144 52 I CB 1.390 39.375 38.000 -0.026 0.000 1.314 52 I HN 0.218 nan 8.210 nan 0.000 0.445 53 K N 3.923 124.308 120.400 -0.025 0.000 2.292 53 K HA 0.634 4.955 4.320 0.001 0.000 0.257 53 K C 0.083 176.668 176.600 -0.026 0.000 0.940 53 K CA -0.609 55.664 56.287 -0.022 0.000 0.811 53 K CB 2.229 34.717 32.500 -0.021 0.000 1.120 53 K HN 0.782 nan 8.250 nan 0.000 0.428 54 G N 1.677 110.464 108.800 -0.022 0.000 2.377 54 G HA2 0.310 4.271 3.960 0.001 0.000 0.299 54 G HA3 0.310 4.271 3.960 0.001 0.000 0.299 54 G C -1.040 173.846 174.900 -0.024 0.000 1.150 54 G CA -0.231 44.855 45.100 -0.024 0.000 0.847 54 G HN 0.619 nan 8.290 nan 0.000 0.501 55 E N 0.445 120.628 120.200 -0.028 0.000 2.274 55 E HA 0.242 4.593 4.350 0.001 0.000 0.269 55 E C -1.071 175.513 176.600 -0.028 0.000 0.891 55 E CA -0.647 55.737 56.400 -0.027 0.000 0.784 55 E CB 1.800 31.482 29.700 -0.030 0.000 1.225 55 E HN 0.356 nan 8.360 nan 0.000 0.412 56 Q N 3.823 123.609 119.800 -0.022 0.000 2.456 56 Q HA 0.219 4.560 4.340 0.001 0.000 0.234 56 Q C -0.248 175.740 176.000 -0.020 0.000 1.061 56 Q CA -0.028 55.762 55.803 -0.021 0.000 0.896 56 Q CB 1.106 29.833 28.738 -0.017 0.000 1.233 56 Q HN 0.519 nan 8.270 nan 0.000 0.506 57 V N 2.015 121.915 119.914 -0.023 0.000 2.302 57 V HA 0.247 4.368 4.120 0.001 0.000 0.243 57 V C 0.643 176.727 176.094 -0.018 0.000 1.036 57 V CA 1.492 63.780 62.300 -0.021 0.000 1.020 57 V CB -0.287 31.522 31.823 -0.023 0.000 0.657 57 V HN 0.757 nan 8.190 nan 0.000 0.453 58 A N -1.328 121.481 122.820 -0.018 0.000 2.564 58 A HA 0.759 5.080 4.320 0.001 0.000 0.288 58 A C -0.459 177.110 177.584 -0.024 0.000 1.164 58 A CA 0.069 52.094 52.037 -0.020 0.000 0.712 58 A CB 1.882 20.870 19.000 -0.019 0.000 1.303 58 A HN 0.065 nan 8.150 nan 0.000 0.418 59 S N 0.482 116.166 115.700 -0.026 0.000 2.293 59 S HA 0.573 5.044 4.470 0.001 0.000 0.154 59 S C -0.815 173.765 174.600 -0.033 0.000 1.602 59 S CA -0.361 57.822 58.200 -0.029 0.000 1.260 59 S CB -1.013 62.174 63.200 -0.021 0.000 1.270 59 S HN 1.073 nan 8.310 nan 0.000 0.416 60 I N -0.367 120.175 120.570 -0.047 0.000 2.969 60 I HA 0.856 5.027 4.170 0.001 0.000 0.307 60 I C 0.498 176.571 176.117 -0.073 0.000 1.149 60 I CA -1.463 59.806 61.300 -0.051 0.000 1.008 60 I CB 1.377 39.349 38.000 -0.047 0.000 1.232 60 I HN 0.367 nan 8.210 nan 0.000 0.435 61 G N 1.473 110.239 108.800 -0.058 0.000 2.484 61 G HA2 0.234 4.195 3.960 0.001 0.000 0.235 61 G HA3 0.234 4.195 3.960 0.001 0.000 0.235 61 G C 0.886 175.731 174.900 -0.093 0.000 1.282 61 G CA 0.116 45.177 45.100 -0.064 0.000 0.857 61 G HN 0.952 nan 8.290 nan 0.000 0.571 62 S N 0.567 116.192 115.700 -0.125 0.000 2.515 62 S HA -0.073 4.398 4.470 0.001 0.000 0.231 62 S C 1.639 176.226 174.600 -0.022 0.000 0.987 62 S CA 1.150 59.267 58.200 -0.138 0.000 0.936 62 S CB -0.048 63.026 63.200 -0.210 0.000 0.766 62 S HN 0.649 nan 8.310 nan 0.000 0.528 63 E N 2.752 122.942 120.200 -0.015 0.000 2.130 63 E HA -0.111 4.240 4.350 0.001 0.000 0.196 63 E C 1.514 178.111 176.600 -0.004 0.000 0.998 63 E CA 1.433 57.831 56.400 -0.002 0.000 0.806 63 E CB -0.312 29.382 29.700 -0.009 0.000 0.738 63 E HN 0.548 nan 8.360 nan 0.000 0.459 64 N N -0.235 118.455 118.700 -0.016 0.000 2.280 64 N HA 0.059 4.800 4.740 0.001 0.000 0.192 64 N C 0.068 175.571 175.510 -0.012 0.000 1.109 64 N CA -0.112 52.929 53.050 -0.015 0.000 0.855 64 N CB 0.114 38.589 38.487 -0.020 0.000 0.974 64 N HN 0.182 nan 8.380 nan 0.000 0.482 65 M N 2.221 121.816 119.600 -0.009 0.000 2.290 65 M HA -0.046 4.435 4.480 0.001 0.000 0.356 65 M C 0.204 176.509 176.300 0.009 0.000 1.448 65 M CA 0.199 55.505 55.300 0.009 0.000 0.993 65 M CB 0.007 32.645 32.600 0.064 0.000 1.934 65 M HN 0.135 nan 8.290 nan 0.000 0.461 66 T N 1.157 115.705 114.554 -0.010 0.000 2.942 66 T HA 0.531 4.882 4.350 0.001 0.000 0.289 66 T C 1.000 175.671 174.700 -0.049 0.000 1.044 66 T CA -0.355 61.735 62.100 -0.017 0.000 1.023 66 T CB 1.218 70.077 68.868 -0.014 0.000 1.123 66 T HN 0.718 nan 8.240 nan 0.000 0.512 67 S N -0.112 115.567 115.700 -0.035 0.000 2.447 67 S HA -0.136 4.335 4.470 0.001 0.000 0.233 67 S C 1.194 175.747 174.600 -0.080 0.000 1.006 67 S CA 0.971 59.136 58.200 -0.059 0.000 0.957 67 S CB -0.656 62.567 63.200 0.038 0.000 0.773 67 S HN 0.690 nan 8.310 nan 0.000 0.507 68 D N 1.632 122.007 120.400 -0.042 0.000 2.097 68 D HA -0.029 4.612 4.640 0.001 0.000 0.197 68 D C 2.102 178.368 176.300 -0.057 0.000 0.984 68 D CA 1.224 55.205 54.000 -0.031 0.000 0.826 68 D CB -0.380 40.413 40.800 -0.012 0.000 0.973 68 D HN 0.349 nan 8.370 nan 0.000 0.460 69 V N 1.240 121.114 119.914 -0.067 0.000 2.515 69 V HA -0.178 3.943 4.120 0.001 0.000 0.250 69 V C 2.639 178.659 176.094 -0.123 0.000 1.058 69 V CA 0.894 63.154 62.300 -0.067 0.000 1.064 69 V CB -0.342 31.457 31.823 -0.041 0.000 0.675 69 V HN 0.203 nan 8.190 nan 0.000 0.461 70 L N -0.899 120.177 121.223 -0.245 0.000 2.056 70 L HA -0.166 4.175 4.340 0.001 0.000 0.207 70 L C 2.433 179.017 176.870 -0.477 0.000 1.078 70 L CA 1.412 55.946 54.840 -0.510 0.000 0.749 70 L CB -0.453 40.990 42.059 -1.026 0.000 0.901 70 L HN 0.302 nan 8.230 nan 0.000 0.433 71 L N -0.637 120.420 121.223 -0.276 0.000 1.990 71 L HA -0.281 4.060 4.340 0.001 0.000 0.213 71 L C 2.621 179.491 176.870 0.000 0.000 1.072 71 L CA 1.953 56.789 54.840 -0.007 0.000 0.755 71 L CB -0.842 41.246 42.059 0.049 0.000 0.889 71 L HN 0.281 nan 8.230 nan 0.000 0.432 72 T N -0.163 114.373 114.554 -0.030 0.000 2.746 72 T HA -0.212 4.139 4.350 0.001 0.000 0.267 72 T C 1.787 176.479 174.700 -0.013 0.000 1.039 72 T CA 1.442 63.534 62.100 -0.014 0.000 1.142 72 T CB -0.307 68.550 68.868 -0.019 0.000 0.866 72 T HN 0.151 nan 8.240 nan 0.000 0.444 73 L N 0.989 122.190 121.223 -0.036 0.000 2.131 73 L HA -0.001 4.340 4.340 0.001 0.000 0.210 73 L C 2.565 179.443 176.870 0.013 0.000 1.092 73 L CA 1.608 56.435 54.840 -0.022 0.000 0.759 73 L CB -0.737 41.305 42.059 -0.028 0.000 0.903 73 L HN 0.205 nan 8.230 nan 0.000 0.435 74 S N -0.505 115.221 115.700 0.043 0.000 2.335 74 S HA -0.209 4.262 4.470 0.001 0.000 0.216 74 S C 2.040 176.690 174.600 0.084 0.000 1.032 74 S CA 1.449 59.725 58.200 0.127 0.000 1.000 74 S CB -0.252 63.120 63.200 0.285 0.000 0.928 74 S HN 0.521 nan 8.310 nan 0.000 0.434 75 K N 0.427 120.870 120.400 0.072 0.000 2.107 75 K HA -0.209 4.111 4.320 0.001 0.000 0.211 75 K C 2.457 179.074 176.600 0.029 0.000 1.049 75 K CA 1.748 58.063 56.287 0.047 0.000 0.927 75 K CB -0.300 32.223 32.500 0.039 0.000 0.714 75 K HN 0.222 nan 8.250 nan 0.000 0.452 76 R N 1.263 121.774 120.500 0.019 0.000 2.073 76 R HA -0.057 4.284 4.340 0.001 0.000 0.229 76 R C 2.062 178.364 176.300 0.002 0.000 1.120 76 R CA 0.981 57.084 56.100 0.005 0.000 0.967 76 R CB -0.450 29.846 30.300 -0.005 0.000 0.862 76 R HN -0.012 nan 8.270 nan 0.000 0.436 77 V N 1.350 121.269 119.914 0.008 0.000 2.427 77 V HA -0.202 3.919 4.120 0.001 0.000 0.248 77 V C 1.845 177.947 176.094 0.014 0.000 1.051 77 V CA 1.876 64.178 62.300 0.003 0.000 1.048 77 V CB -0.565 31.263 31.823 0.009 0.000 0.666 77 V HN 0.403 nan 8.190 nan 0.000 0.456 78 N N -0.071 118.645 118.700 0.027 0.000 2.188 78 N HA -0.181 4.560 4.740 0.001 0.000 0.184 78 N C 1.936 177.454 175.510 0.014 0.000 1.018 78 N CA 1.489 54.554 53.050 0.025 0.000 0.858 78 N CB -0.065 38.441 38.487 0.033 0.000 0.989 78 N HN 0.646 nan 8.380 nan 0.000 0.426 79 E N 0.616 120.823 120.200 0.012 0.000 2.072 79 E HA -0.076 4.275 4.350 0.001 0.000 0.191 79 E C 2.036 178.637 176.600 0.001 0.000 0.985 79 E CA 0.555 56.959 56.400 0.006 0.000 0.801 79 E CB 0.087 29.791 29.700 0.005 0.000 0.750 79 E HN 0.226 nan 8.360 nan 0.000 0.452 80 L N 0.492 121.713 121.223 -0.002 0.000 2.005 80 L HA -0.175 4.166 4.340 0.001 0.000 0.207 80 L C 2.516 179.383 176.870 -0.006 0.000 1.072 80 L CA 0.949 55.785 54.840 -0.007 0.000 0.744 80 L CB -0.397 41.654 42.059 -0.015 0.000 0.895 80 L HN 0.219 nan 8.230 nan 0.000 0.433 81 L N -0.265 120.957 121.223 -0.003 0.000 2.261 81 L HA -0.188 4.152 4.340 0.001 0.000 0.216 81 L C 2.699 179.570 176.870 0.001 0.000 1.114 81 L CA 0.840 55.680 54.840 -0.000 0.000 0.777 81 L CB -0.848 41.214 42.059 0.005 0.000 0.910 81 L HN 0.291 nan 8.230 nan 0.000 0.440 82 A N -0.293 122.528 122.820 0.002 0.000 2.121 82 A HA -0.088 4.233 4.320 0.001 0.000 0.218 82 A C 1.380 178.963 177.584 -0.001 0.000 1.154 82 A CA 0.481 52.519 52.037 0.002 0.000 0.679 82 A CB -0.304 18.698 19.000 0.003 0.000 0.795 82 A HN 0.266 nan 8.150 nan 0.000 0.458 83 R N 0.526 121.025 120.500 -0.002 0.000 2.543 83 R HA 0.170 4.510 4.340 0.001 0.000 0.277 83 R C 1.246 177.544 176.300 -0.005 0.000 1.074 83 R CA 0.456 56.554 56.100 -0.004 0.000 1.076 83 R CB 0.622 30.919 30.300 -0.006 0.000 0.993 83 R HN 0.530 nan 8.270 nan 0.000 0.459 84 S N 0.830 116.528 115.700 -0.005 0.000 2.447 84 S HA -0.134 4.337 4.470 0.001 0.000 0.233 84 S C 0.881 175.478 174.600 -0.006 0.000 1.006 84 S CA 1.084 59.281 58.200 -0.005 0.000 0.957 84 S CB -0.089 63.108 63.200 -0.004 0.000 0.773 84 S HN 0.748 nan 8.310 nan 0.000 0.507 85 D N 0.963 121.358 120.400 -0.007 0.000 2.342 85 D HA 0.137 4.778 4.640 0.001 0.000 0.221 85 D C -0.154 176.139 176.300 -0.011 0.000 1.101 85 D CA -0.253 53.742 54.000 -0.009 0.000 0.837 85 D CB -0.167 40.628 40.800 -0.008 0.000 0.938 85 D HN 0.261 nan 8.370 nan 0.000 0.508 86 V N 1.437 121.345 119.914 -0.011 0.000 2.357 86 V HA 0.161 4.282 4.120 0.001 0.000 0.284 86 V C 0.376 176.463 176.094 -0.012 0.000 1.018 86 V CA -0.628 61.664 62.300 -0.013 0.000 0.841 86 V CB 1.843 33.658 31.823 -0.013 0.000 0.991 86 V HN -0.035 nan 8.190 nan 0.000 0.437 87 D N 3.439 123.830 120.400 -0.014 0.000 2.346 87 D HA 0.280 4.920 4.640 0.001 0.000 0.206 87 D C 0.855 177.148 176.300 -0.012 0.000 1.001 87 D CA 1.075 55.067 54.000 -0.012 0.000 0.871 87 D CB 1.488 42.279 40.800 -0.014 0.000 0.943 87 D HN 0.743 nan 8.370 nan 0.000 0.518 88 G N -0.503 108.287 108.800 -0.017 0.000 2.338 88 G HA2 0.389 4.350 3.960 0.001 0.000 0.295 88 G HA3 0.389 4.350 3.960 0.001 0.000 0.295 88 G C -1.973 172.908 174.900 -0.032 0.000 1.461 88 G CA -0.543 44.545 45.100 -0.019 0.000 0.817 88 G HN -0.054 nan 8.290 nan 0.000 0.556 89 V N -0.223 119.666 119.914 -0.041 0.000 2.760 89 V HA 0.660 4.781 4.120 0.001 0.000 0.309 89 V C -0.365 175.675 176.094 -0.091 0.000 1.077 89 V CA -0.688 61.572 62.300 -0.065 0.000 0.910 89 V CB 1.938 33.718 31.823 -0.072 0.000 1.008 89 V HN 0.768 nan 8.190 nan 0.000 0.424 90 V N 5.905 125.756 119.914 -0.105 0.000 2.483 90 V HA 0.561 4.681 4.120 0.001 0.000 0.295 90 V C -0.319 175.660 176.094 -0.193 0.000 1.035 90 V CA -0.458 61.766 62.300 -0.127 0.000 0.896 90 V CB 1.830 33.601 31.823 -0.086 0.000 0.986 90 V HN 0.665 nan 8.190 nan 0.000 0.447 91 I N 3.076 123.460 120.570 -0.311 0.000 2.389 91 I HA 0.315 4.486 4.170 0.001 0.000 0.288 91 I C 0.183 176.162 176.117 -0.229 0.000 0.999 91 I CA -0.181 60.869 61.300 -0.417 0.000 1.129 91 I CB 2.032 39.444 38.000 -0.980 0.000 1.288 91 I HN 0.494 nan 8.210 nan 0.000 0.444 92 T N 4.818 119.312 114.554 -0.101 0.000 2.749 92 T HA 0.294 4.645 4.350 0.001 0.000 0.295 92 T C -0.769 173.986 174.700 0.091 0.000 0.936 92 T CA 0.064 62.165 62.100 0.002 0.000 1.060 92 T CB -0.049 68.812 68.868 -0.012 0.000 0.904 92 T HN 0.493 nan 8.240 nan 0.000 0.500 93 H N 1.116 120.212 119.070 0.044 0.000 2.996 93 H HA 0.547 5.104 4.556 0.001 0.000 0.368 93 H C 0.408 175.790 175.328 0.090 0.000 1.185 93 H CA -0.500 55.610 56.048 0.103 0.000 1.160 93 H CB 1.121 31.046 29.762 0.273 0.000 1.820 93 H HN 0.774 nan 8.280 nan 0.000 0.547 94 G N 0.368 109.032 108.800 -0.227 0.000 2.699 94 G HA2 0.150 4.111 3.960 0.001 0.000 0.246 94 G HA3 0.150 4.111 3.960 0.001 0.000 0.246 94 G C 1.044 176.054 174.900 0.184 0.000 1.219 94 G CA 0.213 45.287 45.100 -0.044 0.000 0.866 94 G HN 0.810 nan 8.290 nan 0.000 0.572 95 T N -2.494 112.180 114.554 0.200 0.000 3.035 95 T HA -0.024 4.327 4.350 0.001 0.000 0.259 95 T C 1.468 176.371 174.700 0.339 0.000 1.078 95 T CA 1.259 63.575 62.100 0.361 0.000 1.132 95 T CB -0.018 69.092 68.868 0.404 0.000 0.900 95 T HN 0.300 nan 8.240 nan 0.000 0.480 96 D N 1.469 121.980 120.400 0.185 0.000 2.265 96 D HA -0.016 4.625 4.640 0.001 0.000 0.208 96 D C 1.239 177.623 176.300 0.140 0.000 0.977 96 D CA 1.145 55.217 54.000 0.120 0.000 0.871 96 D CB -0.173 40.663 40.800 0.060 0.000 0.925 96 D HN 0.421 nan 8.370 nan 0.000 0.485 97 T N -0.441 114.241 114.554 0.214 0.000 3.460 97 T HA 0.218 4.568 4.350 0.001 0.000 0.304 97 T C 1.264 176.127 174.700 0.272 0.000 0.991 97 T CA -0.290 61.944 62.100 0.222 0.000 0.975 97 T CB 0.214 69.193 68.868 0.185 0.000 1.196 97 T HN 0.016 nan 8.240 nan 0.000 0.490 98 L N 0.537 121.928 121.223 0.281 0.000 2.622 98 L HA 0.025 4.365 4.340 0.001 0.000 0.233 98 L C 1.507 178.415 176.870 0.063 0.000 1.156 98 L CA 0.799 55.680 54.840 0.069 0.000 0.866 98 L CB 0.003 42.118 42.059 0.095 0.000 0.980 98 L HN 0.198 nan 8.230 nan 0.000 0.448 99 D N -0.134 120.353 120.400 0.145 0.000 2.149 99 D HA -0.154 4.486 4.640 0.001 0.000 0.201 99 D C 1.975 178.301 176.300 0.044 0.000 0.972 99 D CA 1.068 55.133 54.000 0.108 0.000 0.835 99 D CB 0.282 41.138 40.800 0.094 0.000 0.966 99 D HN 0.511 nan 8.370 nan 0.000 0.476 100 E N 0.157 120.376 120.200 0.032 0.000 2.075 100 E HA 0.050 4.401 4.350 0.001 0.000 0.193 100 E C 2.092 178.675 176.600 -0.029 0.000 0.950 100 E CA 0.294 56.725 56.400 0.052 0.000 0.859 100 E CB -0.514 29.235 29.700 0.081 0.000 0.846 100 E HN -0.072 nan 8.360 nan 0.000 0.467 101 S N 2.716 118.320 115.700 -0.160 0.000 2.378 101 S HA -0.154 4.317 4.470 0.001 0.000 0.229 101 S C -0.733 173.612 174.600 -0.426 0.000 1.052 101 S CA 2.253 60.288 58.200 -0.275 0.000 1.084 101 S CB -1.452 61.474 63.200 -0.456 0.000 0.950 101 S HN 0.172 nan 8.310 nan 0.000 0.440 102 P HA -0.124 nan 4.420 nan 0.000 0.215 102 P C 1.232 178.431 177.300 -0.169 0.000 1.153 102 P CA 1.017 63.624 63.100 -0.822 0.000 0.853 102 P CB -0.065 31.208 31.700 -0.713 0.000 0.788 103 Y N -1.069 119.117 120.300 -0.190 0.000 2.314 103 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 103 Y C 2.137 178.016 175.900 -0.036 0.000 1.129 103 Y CA 0.600 58.642 58.100 -0.097 0.000 1.201 103 Y CB -1.093 37.312 38.460 -0.091 0.000 0.999 103 Y HN -0.158 nan 8.280 nan 0.000 0.541 104 F N 0.162 119.982 119.950 -0.217 0.000 2.025 104 F HA -0.315 4.213 4.527 0.001 0.000 0.297 104 F C 2.118 177.808 175.800 -0.183 0.000 1.132 104 F CA 2.039 59.894 58.000 -0.242 0.000 1.191 104 F CB -0.507 38.417 39.000 -0.126 0.000 0.963 104 F HN -0.037 nan 8.300 nan 0.000 0.481 105 L N 0.226 121.620 121.223 0.284 0.000 2.187 105 L HA -0.270 4.071 4.340 0.001 0.000 0.213 105 L C 1.983 178.902 176.870 0.081 0.000 1.100 105 L CA 1.635 56.614 54.840 0.232 0.000 0.765 105 L CB -1.038 41.213 42.059 0.320 0.000 0.904 105 L HN 0.301 nan 8.230 nan 0.000 0.437 106 N N 0.361 119.067 118.700 0.009 0.000 2.364 106 N HA -0.148 4.593 4.740 0.001 0.000 0.183 106 N C 1.559 177.057 175.510 -0.020 0.000 1.022 106 N CA 0.991 54.047 53.050 0.010 0.000 0.883 106 N CB 0.050 38.567 38.487 0.051 0.000 0.965 106 N HN 0.290 nan 8.380 nan 0.000 0.438 107 L N -2.254 118.866 121.223 -0.172 0.000 2.616 107 L HA 0.220 4.561 4.340 0.001 0.000 0.229 107 L C 1.475 178.309 176.870 -0.061 0.000 1.110 107 L CA 0.351 55.124 54.840 -0.112 0.000 0.884 107 L CB 0.369 42.173 42.059 -0.426 0.000 1.115 107 L HN 0.032 nan 8.230 nan 0.000 0.481 108 T N -1.147 113.360 114.554 -0.077 0.000 2.969 108 T HA 0.196 4.547 4.350 0.001 0.000 0.250 108 T C 0.668 175.388 174.700 0.033 0.000 1.021 108 T CA 0.042 62.112 62.100 -0.049 0.000 1.003 108 T CB 0.541 69.364 68.868 -0.075 0.000 1.040 108 T HN -0.160 nan 8.240 nan 0.000 0.492 109 V N 2.664 122.611 119.914 0.056 0.000 2.583 109 V HA 0.278 4.399 4.120 0.001 0.000 0.287 109 V C 0.709 176.831 176.094 0.048 0.000 1.051 109 V CA -0.077 62.261 62.300 0.063 0.000 1.010 109 V CB 1.479 33.349 31.823 0.078 0.000 0.988 109 V HN 0.155 nan 8.190 nan 0.000 0.478 110 K N 1.693 122.114 120.400 0.035 0.000 2.374 110 K HA 0.197 4.517 4.320 0.001 0.000 0.196 110 K C 0.634 177.247 176.600 0.021 0.000 1.023 110 K CA 0.195 56.495 56.287 0.022 0.000 1.103 110 K CB 0.567 33.075 32.500 0.013 0.000 0.848 110 K HN 0.600 nan 8.250 nan 0.000 0.528 111 S N -0.150 115.569 115.700 0.031 0.000 2.549 111 S HA 0.142 4.613 4.470 0.001 0.000 0.297 111 S C 0.518 175.140 174.600 0.037 0.000 1.115 111 S CA -0.669 57.546 58.200 0.026 0.000 1.059 111 S CB 1.326 64.538 63.200 0.021 0.000 1.046 111 S HN 0.105 nan 8.310 nan 0.000 0.506 112 D N 2.353 122.769 120.400 0.027 0.000 2.182 112 D HA -0.028 4.613 4.640 0.001 0.000 0.201 112 D C 0.211 176.526 176.300 0.024 0.000 0.986 112 D CA 1.313 55.330 54.000 0.028 0.000 0.847 112 D CB 0.037 40.845 40.800 0.013 0.000 0.942 112 D HN 0.526 nan 8.370 nan 0.000 0.467 113 K N 0.705 121.116 120.400 0.018 0.000 2.326 113 K HA 0.202 4.523 4.320 0.001 0.000 0.275 113 K C -2.416 174.193 176.600 0.014 0.000 1.018 113 K CA -1.432 54.862 56.287 0.011 0.000 0.962 113 K CB 0.661 33.164 32.500 0.005 0.000 0.953 113 K HN -0.014 nan 8.250 nan 0.000 0.475 114 P HA -0.037 nan 4.420 nan 0.000 0.264 114 P C -1.065 176.244 177.300 0.015 0.000 1.193 114 P CA -0.034 63.076 63.100 0.017 0.000 0.763 114 P CB 0.547 32.260 31.700 0.021 0.000 0.810 115 V N 5.200 125.133 119.914 0.033 0.000 2.350 115 V HA 0.240 4.361 4.120 0.001 0.000 0.285 115 V C -0.038 176.096 176.094 0.067 0.000 1.014 115 V CA -0.539 61.780 62.300 0.031 0.000 0.831 115 V CB 1.923 33.788 31.823 0.069 0.000 1.000 115 V HN 0.195 nan 8.190 nan 0.000 0.433 116 V N 5.641 125.565 119.914 0.017 0.000 2.334 116 V HA 0.464 4.585 4.120 0.001 0.000 0.281 116 V C -0.343 175.764 176.094 0.020 0.000 1.016 116 V CA -0.537 61.795 62.300 0.053 0.000 0.832 116 V CB 1.219 33.055 31.823 0.022 0.000 0.999 116 V HN 0.618 nan 8.190 nan 0.000 0.439 117 F N 3.721 123.644 119.950 -0.044 0.000 2.399 117 F HA 0.562 5.090 4.527 0.001 0.000 0.342 117 F C 0.340 176.099 175.800 -0.069 0.000 1.106 117 F CA 0.185 58.148 58.000 -0.062 0.000 1.196 117 F CB 1.584 40.520 39.000 -0.106 0.000 1.163 117 F HN 0.297 nan 8.300 nan 0.000 0.547 118 V N 2.670 122.641 119.914 0.094 0.000 2.962 118 V HA 0.947 5.068 4.120 0.001 0.000 0.313 118 V C -0.922 175.210 176.094 0.064 0.000 1.099 118 V CA -0.328 61.998 62.300 0.042 0.000 0.971 118 V CB 1.805 33.634 31.823 0.010 0.000 1.028 118 V HN 0.995 nan 8.190 nan 0.000 0.430 119 A N 3.664 126.498 122.820 0.024 0.000 2.534 119 A HA 1.090 5.410 4.320 0.001 0.000 0.300 119 A C -0.882 176.728 177.584 0.045 0.000 1.223 119 A CA -0.257 51.810 52.037 0.050 0.000 0.666 119 A CB 1.590 20.628 19.000 0.064 0.000 1.316 119 A HN 2.325 nan 8.150 nan 0.000 0.468 120 A N -1.083 121.778 122.820 0.069 0.000 2.512 120 A HA 0.543 4.863 4.320 0.001 0.000 0.294 120 A C 0.099 177.734 177.584 0.085 0.000 1.054 120 A CA -0.375 51.704 52.037 0.069 0.000 0.756 120 A CB 0.625 19.654 19.000 0.047 0.000 1.293 120 A HN 0.691 nan 8.150 nan 0.000 0.395 121 M N 0.768 120.428 119.600 0.099 0.000 2.175 121 M HA 0.029 4.510 4.480 0.001 0.000 0.264 121 M C 0.931 177.267 176.300 0.059 0.000 1.063 121 M CA 1.503 56.861 55.300 0.096 0.000 1.119 121 M CB -0.765 31.896 32.600 0.102 0.000 1.377 121 M HN 0.703 nan 8.290 nan 0.000 0.415 122 R N 0.498 121.027 120.500 0.047 0.000 2.474 122 R HA 0.349 4.690 4.340 0.001 0.000 0.295 122 R C -2.235 174.081 176.300 0.027 0.000 0.980 122 R CA -1.800 54.319 56.100 0.032 0.000 0.934 122 R CB 0.712 31.027 30.300 0.026 0.000 1.101 122 R HN 0.008 nan 8.270 nan 0.000 0.469 123 P HA -0.041 nan 4.420 nan 0.000 0.270 123 P C -0.085 177.223 177.300 0.013 0.000 1.223 123 P CA 0.099 63.208 63.100 0.015 0.000 0.785 123 P CB 0.665 32.372 31.700 0.010 0.000 0.923 124 A N 1.501 124.328 122.820 0.011 0.000 2.125 124 A HA -0.108 4.212 4.320 0.001 0.000 0.219 124 A C 2.174 179.763 177.584 0.007 0.000 1.156 124 A CA 1.825 53.868 52.037 0.010 0.000 0.671 124 A CB -1.510 17.495 19.000 0.008 0.000 0.794 124 A HN 0.573 nan 8.150 nan 0.000 0.459 125 T N -0.469 114.088 114.554 0.006 0.000 3.054 125 T HA 0.392 4.743 4.350 0.001 0.000 0.259 125 T C 0.941 175.644 174.700 0.004 0.000 1.092 125 T CA 0.613 62.715 62.100 0.004 0.000 1.121 125 T CB -0.424 68.446 68.868 0.003 0.000 0.912 125 T HN 0.534 nan 8.240 nan 0.000 0.489 126 A N 1.200 124.023 122.820 0.006 0.000 2.407 126 A HA 0.526 4.847 4.320 0.001 0.000 0.248 126 A C 0.143 177.729 177.584 0.004 0.000 1.082 126 A CA -0.506 51.534 52.037 0.006 0.000 0.785 126 A CB -0.093 18.912 19.000 0.009 0.000 1.020 126 A HN 0.474 nan 8.150 nan 0.000 0.489 127 I N 1.598 122.170 120.570 0.003 0.000 2.775 127 I HA 0.070 4.241 4.170 0.001 0.000 0.290 127 I C 0.832 176.950 176.117 0.002 0.000 1.203 127 I CA 1.588 62.888 61.300 0.002 0.000 1.433 127 I CB 0.061 38.062 38.000 0.001 0.000 1.354 127 I HN 0.863 nan 8.210 nan 0.000 0.579 128 S N 4.315 120.015 115.700 0.000 0.000 3.549 128 S HA -0.208 4.263 4.470 0.001 0.000 0.366 128 S C 0.393 174.996 174.600 0.005 0.000 1.012 128 S CA 0.483 58.684 58.200 0.000 0.000 1.141 128 S CB -1.964 61.236 63.200 0.000 0.000 0.910 128 S HN 1.148 nan 8.310 nan 0.000 0.471 129 A N 1.404 124.227 122.820 0.006 0.000 2.511 129 A HA 0.366 4.687 4.320 0.001 0.000 0.242 129 A C 1.264 178.856 177.584 0.013 0.000 1.069 129 A CA 0.267 52.311 52.037 0.011 0.000 0.763 129 A CB 0.260 19.266 19.000 0.010 0.000 1.001 129 A HN 0.568 nan 8.150 nan 0.000 0.498 130 D N 2.449 122.861 120.400 0.021 0.000 2.348 130 D HA 0.007 4.647 4.640 0.001 0.000 0.211 130 D C 1.437 177.753 176.300 0.027 0.000 0.998 130 D CA 0.895 54.909 54.000 0.024 0.000 0.873 130 D CB -0.710 40.111 40.800 0.034 0.000 0.925 130 D HN 0.538 nan 8.370 nan 0.000 0.524 131 G N 2.197 111.014 108.800 0.027 0.000 2.545 131 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 131 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 131 G C -0.540 174.380 174.900 0.032 0.000 1.218 131 G CA 1.074 46.192 45.100 0.029 0.000 0.787 131 G HN 0.323 nan 8.290 nan 0.000 0.571 132 P HA -0.162 nan 4.420 nan 0.000 0.215 132 P C 2.014 179.347 177.300 0.055 0.000 1.163 132 P CA 1.651 64.772 63.100 0.035 0.000 0.894 132 P CB -0.136 31.573 31.700 0.015 0.000 0.791 133 M N -0.900 118.719 119.600 0.032 0.000 2.175 133 M HA -0.083 4.398 4.480 0.001 0.000 0.264 133 M C 1.476 177.828 176.300 0.086 0.000 1.063 133 M CA 1.722 57.044 55.300 0.036 0.000 1.119 133 M CB -1.325 31.271 32.600 -0.007 0.000 1.377 133 M HN -0.222 nan 8.290 nan 0.000 0.415 134 N N 0.329 119.064 118.700 0.058 0.000 2.084 134 N HA -0.146 4.595 4.740 0.001 0.000 0.190 134 N C 1.647 177.191 175.510 0.057 0.000 1.030 134 N CA 1.666 54.745 53.050 0.048 0.000 0.849 134 N CB -0.711 37.794 38.487 0.030 0.000 1.012 134 N HN 0.436 nan 8.380 nan 0.000 0.423 135 L N -0.001 121.259 121.223 0.062 0.000 2.005 135 L HA -0.129 4.212 4.340 0.001 0.000 0.207 135 L C 2.148 179.051 176.870 0.056 0.000 1.072 135 L CA 1.550 56.417 54.840 0.045 0.000 0.744 135 L CB -1.171 40.912 42.059 0.041 0.000 0.895 135 L HN 0.183 nan 8.230 nan 0.000 0.433 136 Y N 0.581 120.872 120.300 -0.014 0.000 2.062 136 Y HA -0.331 4.220 4.550 0.001 0.000 0.276 136 Y C 2.275 178.165 175.900 -0.017 0.000 1.189 136 Y CA 2.438 60.529 58.100 -0.014 0.000 1.130 136 Y CB -0.942 37.510 38.460 -0.013 0.000 0.959 136 Y HN 0.292 nan 8.280 nan 0.000 0.499 137 G N -0.577 108.338 108.800 0.192 0.000 2.459 137 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 137 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 137 G C 1.807 176.694 174.900 -0.022 0.000 1.183 137 G CA 1.290 46.440 45.100 0.083 0.000 0.776 137 G HN 0.667 nan 8.290 nan 0.000 0.552 138 A N -0.159 122.653 122.820 -0.013 0.000 1.940 138 A HA 0.068 4.388 4.320 0.001 0.000 0.219 138 A C 2.564 180.110 177.584 -0.063 0.000 1.176 138 A CA 1.951 53.971 52.037 -0.027 0.000 0.631 138 A CB -0.479 18.511 19.000 -0.016 0.000 0.814 138 A HN 0.304 nan 8.150 nan 0.000 0.446 139 V N -0.167 119.682 119.914 -0.109 0.000 2.591 139 V HA -0.146 3.975 4.120 0.001 0.000 0.249 139 V C 2.469 178.458 176.094 -0.174 0.000 1.053 139 V CA 1.809 64.024 62.300 -0.140 0.000 1.068 139 V CB -0.482 31.244 31.823 -0.162 0.000 0.689 139 V HN 0.502 nan 8.190 nan 0.000 0.462 140 K N 0.340 120.592 120.400 -0.246 0.000 2.026 140 K HA -0.150 4.170 4.320 0.001 0.000 0.208 140 K C 2.115 178.651 176.600 -0.107 0.000 1.048 140 K CA 1.538 57.690 56.287 -0.226 0.000 0.929 140 K CB -0.307 32.047 32.500 -0.243 0.000 0.713 140 K HN 0.368 nan 8.250 nan 0.000 0.439 141 V N 1.223 121.096 119.914 -0.068 0.000 2.295 141 V HA -0.233 3.887 4.120 0.001 0.000 0.246 141 V C 2.464 178.568 176.094 0.016 0.000 1.049 141 V CA 1.981 64.278 62.300 -0.005 0.000 1.024 141 V CB -0.768 31.065 31.823 0.016 0.000 0.648 141 V HN 0.392 nan 8.190 nan 0.000 0.447 142 A N -0.327 122.485 122.820 -0.014 0.000 2.019 142 A HA -0.004 4.317 4.320 0.001 0.000 0.219 142 A C 2.161 179.732 177.584 -0.022 0.000 1.164 142 A CA 1.902 53.930 52.037 -0.015 0.000 0.644 142 A CB -0.455 18.524 19.000 -0.035 0.000 0.805 142 A HN 0.609 nan 8.150 nan 0.000 0.449 143 A N -1.246 121.550 122.820 -0.039 0.000 2.267 143 A HA 0.195 4.516 4.320 0.001 0.000 0.213 143 A C 0.618 178.188 177.584 -0.024 0.000 1.192 143 A CA 0.087 52.100 52.037 -0.040 0.000 0.851 143 A CB -0.047 18.914 19.000 -0.066 0.000 0.881 143 A HN 0.360 nan 8.150 nan 0.000 0.494 144 D N 0.436 120.832 120.400 -0.006 0.000 2.348 144 D HA 0.111 4.752 4.640 0.001 0.000 0.253 144 D C 0.729 177.046 176.300 0.029 0.000 1.161 144 D CA 0.086 54.097 54.000 0.018 0.000 0.876 144 D CB 0.964 41.797 40.800 0.055 0.000 1.160 144 D HN 0.179 nan 8.370 nan 0.000 0.459 145 K N 2.694 123.104 120.400 0.017 0.000 2.362 145 K HA -0.132 4.189 4.320 0.001 0.000 0.200 145 K C 1.165 177.775 176.600 0.017 0.000 1.046 145 K CA 0.316 56.610 56.287 0.012 0.000 0.952 145 K CB 0.189 32.691 32.500 0.004 0.000 0.753 145 K HN 0.254 nan 8.250 nan 0.000 0.466 146 N N -0.145 118.581 118.700 0.043 0.000 2.521 146 N HA -0.009 4.732 4.740 0.001 0.000 0.188 146 N C 0.628 176.141 175.510 0.005 0.000 1.146 146 N CA 0.530 53.605 53.050 0.042 0.000 0.893 146 N CB 0.225 38.773 38.487 0.102 0.000 0.975 146 N HN -0.082 nan 8.380 nan 0.000 0.451 147 S N -0.410 115.327 115.700 0.061 0.000 2.603 147 S HA 0.156 4.626 4.470 0.001 0.000 0.220 147 S C 0.547 175.110 174.600 -0.062 0.000 0.967 147 S CA -0.112 58.109 58.200 0.035 0.000 0.920 147 S CB 0.113 63.400 63.200 0.144 0.000 0.773 147 S HN 0.294 nan 8.310 nan 0.000 0.529 148 R N 0.768 121.236 120.500 -0.052 0.000 2.590 148 R HA 0.305 4.646 4.340 0.001 0.000 0.274 148 R C 1.171 177.442 176.300 -0.050 0.000 1.061 148 R CA 0.671 56.750 56.100 -0.036 0.000 1.081 148 R CB 0.143 30.431 30.300 -0.020 0.000 0.984 148 R HN 0.313 nan 8.270 nan 0.000 0.448 149 G N 2.368 111.166 108.800 -0.003 0.000 2.221 149 G HA2 -0.326 3.635 3.960 0.001 0.000 0.265 149 G HA3 -0.326 3.635 3.960 0.001 0.000 0.265 149 G C 0.536 175.475 174.900 0.065 0.000 1.041 149 G CA 0.403 45.540 45.100 0.061 0.000 0.807 149 G HN 0.687 nan 8.290 nan 0.000 0.502 150 R N -0.362 120.090 120.500 -0.081 0.000 2.437 150 R HA 0.460 4.801 4.340 0.001 0.000 0.257 150 R C 1.490 177.494 176.300 -0.494 0.000 0.927 150 R CA 0.424 56.388 56.100 -0.227 0.000 1.078 150 R CB 0.653 30.820 30.300 -0.222 0.000 1.161 150 R HN 1.489 nan 8.270 nan 0.000 0.529 151 G N 0.931 109.406 108.800 -0.542 0.000 2.698 151 G HA2 -0.249 3.712 3.960 0.001 0.000 0.225 151 G HA3 -0.249 3.712 3.960 0.001 0.000 0.225 151 G C -0.400 174.410 174.900 -0.151 0.000 1.345 151 G CA -0.714 44.082 45.100 -0.506 0.000 0.871 151 G HN -0.008 nan 8.290 nan 0.000 0.540 152 V N 0.706 120.586 119.914 -0.056 0.000 2.614 152 V HA 0.511 4.632 4.120 0.001 0.000 0.291 152 V C 1.019 177.140 176.094 0.045 0.000 1.049 152 V CA 0.125 62.453 62.300 0.048 0.000 1.038 152 V CB 0.955 32.839 31.823 0.102 0.000 0.980 152 V HN 0.660 nan 8.190 nan 0.000 0.481 153 L N 4.774 126.058 121.223 0.103 0.000 2.346 153 L HA 0.678 5.019 4.340 0.001 0.000 0.274 153 L C -0.763 176.177 176.870 0.118 0.000 1.007 153 L CA -0.804 54.095 54.840 0.098 0.000 0.818 153 L CB 2.143 44.264 42.059 0.104 0.000 1.284 153 L HN 0.315 nan 8.230 nan 0.000 0.424 154 V N 3.447 123.405 119.914 0.074 0.000 2.376 154 V HA 0.377 4.498 4.120 0.001 0.000 0.287 154 V C -0.330 175.761 176.094 -0.004 0.000 1.015 154 V CA -0.550 61.762 62.300 0.020 0.000 0.834 154 V CB 2.105 33.886 31.823 -0.071 0.000 1.001 154 V HN 0.427 nan 8.190 nan 0.000 0.428 155 V N 7.296 127.200 119.914 -0.016 0.000 2.357 155 V HA 0.632 4.753 4.120 0.001 0.000 0.284 155 V C -0.405 175.656 176.094 -0.056 0.000 1.018 155 V CA -0.276 62.007 62.300 -0.029 0.000 0.841 155 V CB 1.442 33.261 31.823 -0.007 0.000 0.991 155 V HN 0.652 nan 8.190 nan 0.000 0.437 156 L N 3.044 124.231 121.223 -0.061 0.000 2.403 156 L HA 0.589 4.930 4.340 0.001 0.000 0.253 156 L C 0.451 177.307 176.870 -0.023 0.000 1.045 156 L CA -0.759 54.065 54.840 -0.026 0.000 0.845 156 L CB 1.392 43.450 42.059 -0.002 0.000 1.447 156 L HN 0.555 nan 8.230 nan 0.000 0.411 157 N N 1.542 120.244 118.700 0.002 0.000 2.707 157 N HA -0.249 4.492 4.740 0.001 0.000 0.253 157 N C -0.229 175.243 175.510 -0.063 0.000 0.998 157 N CA 1.180 54.223 53.050 -0.012 0.000 0.751 157 N CB -0.788 37.708 38.487 0.015 0.000 0.920 157 N HN 0.767 nan 8.380 nan 0.000 0.539 158 D N -3.165 117.202 120.400 -0.055 0.000 3.006 158 D HA -0.238 4.403 4.640 0.001 0.000 0.208 158 D C -0.394 175.822 176.300 -0.140 0.000 1.116 158 D CA 1.165 55.124 54.000 -0.068 0.000 0.998 158 D CB -0.482 40.287 40.800 -0.051 0.000 1.124 158 D HN 0.508 nan 8.370 nan 0.000 0.413 159 R N 0.365 120.728 120.500 -0.229 0.000 2.486 159 R HA 0.626 4.967 4.340 0.001 0.000 0.286 159 R C 0.596 176.779 176.300 -0.195 0.000 0.999 159 R CA -0.607 55.250 56.100 -0.404 0.000 0.993 159 R CB 0.846 30.556 30.300 -0.983 0.000 1.084 159 R HN 0.133 nan 8.270 nan 0.000 0.487 160 I N 1.425 121.935 120.570 -0.100 0.000 2.371 160 I HA 0.330 4.501 4.170 0.001 0.000 0.282 160 I C 0.752 176.987 176.117 0.197 0.000 1.031 160 I CA -0.583 60.745 61.300 0.048 0.000 1.180 160 I CB 1.662 39.698 38.000 0.060 0.000 1.336 160 I HN 0.513 nan 8.210 nan 0.000 0.467 161 G N 3.224 112.159 108.800 0.225 0.000 2.410 161 G HA2 0.391 4.352 3.960 0.001 0.000 0.330 161 G HA3 0.391 4.352 3.960 0.001 0.000 0.330 161 G C -0.508 174.505 174.900 0.188 0.000 1.142 161 G CA -0.412 44.878 45.100 0.316 0.000 0.902 161 G HN 0.490 nan 8.290 nan 0.000 0.491 162 S N 0.277 116.085 115.700 0.180 0.000 2.548 162 S HA 0.391 4.861 4.470 0.001 0.000 0.277 162 S C 1.723 176.331 174.600 0.014 0.000 1.315 162 S CA 0.214 58.454 58.200 0.065 0.000 1.050 162 S CB 0.953 64.168 63.200 0.026 0.000 0.918 162 S HN 1.089 nan 8.310 nan 0.000 0.497 163 A N 4.962 127.767 122.820 -0.026 0.000 1.978 163 A HA -0.127 4.194 4.320 0.001 0.000 0.220 163 A C 2.075 179.612 177.584 -0.078 0.000 1.170 163 A CA 1.966 53.985 52.037 -0.030 0.000 0.636 163 A CB -0.653 18.350 19.000 0.005 0.000 0.810 163 A HN 0.897 nan 8.150 nan 0.000 0.448 164 R N -1.078 119.296 120.500 -0.209 0.000 2.148 164 R HA 0.007 4.348 4.340 0.001 0.000 0.227 164 R C 1.236 177.214 176.300 -0.537 0.000 1.103 164 R CA 1.852 57.644 56.100 -0.513 0.000 0.983 164 R CB -0.607 29.297 30.300 -0.659 0.000 0.874 164 R HN 0.557 nan 8.270 nan 0.000 0.451 165 F N -1.127 118.779 119.950 -0.074 0.000 2.602 165 F HA 0.336 4.864 4.527 0.001 0.000 0.284 165 F C 0.702 176.486 175.800 -0.026 0.000 1.111 165 F CA -0.925 57.039 58.000 -0.060 0.000 1.405 165 F CB 0.315 39.292 39.000 -0.038 0.000 1.121 165 F HN -0.156 nan 8.300 nan 0.000 0.603 166 I N 1.733 122.414 120.570 0.185 0.000 2.575 166 I HA 0.144 4.314 4.170 0.001 0.000 0.285 166 I C 0.345 176.596 176.117 0.224 0.000 1.085 166 I CA 0.302 61.731 61.300 0.216 0.000 1.403 166 I CB 0.844 39.001 38.000 0.262 0.000 1.409 166 I HN 0.085 nan 8.210 nan 0.000 0.557 167 S N 5.190 121.038 115.700 0.246 0.000 2.596 167 S HA 0.382 4.853 4.470 0.001 0.000 0.270 167 S C -0.750 173.750 174.600 -0.167 0.000 1.155 167 S CA -1.108 57.179 58.200 0.145 0.000 0.827 167 S CB 1.852 65.079 63.200 0.044 0.000 1.130 167 S HN 0.523 nan 8.310 nan 0.000 0.467 168 K N 1.504 121.625 120.400 -0.465 0.000 2.278 168 K HA 0.228 4.549 4.320 0.001 0.000 0.289 168 K C 1.059 177.454 176.600 -0.342 0.000 1.080 168 K CA 0.409 56.219 56.287 -0.796 0.000 0.934 168 K CB -0.084 32.028 32.500 -0.647 0.000 1.093 168 K HN 0.807 nan 8.250 nan 0.000 0.459 169 T N 0.386 114.775 114.554 -0.275 0.000 3.060 169 T HA 0.062 4.412 4.350 0.001 0.000 0.249 169 T C 0.421 175.056 174.700 -0.110 0.000 1.079 169 T CA -0.259 61.759 62.100 -0.137 0.000 1.013 169 T CB 0.042 68.859 68.868 -0.086 0.000 0.975 169 T HN 0.413 nan 8.240 nan 0.000 0.518 170 N N -0.304 118.314 118.700 -0.137 0.000 2.242 170 N HA 0.537 5.278 4.740 0.001 0.000 0.292 170 N C 0.720 176.174 175.510 -0.094 0.000 1.125 170 N CA 0.035 53.033 53.050 -0.088 0.000 0.783 170 N CB 2.145 40.598 38.487 -0.056 0.000 1.558 170 N HN 0.048 nan 8.380 nan 0.000 0.472 171 A N 1.494 124.277 122.820 -0.062 0.000 2.014 171 A HA 0.053 4.374 4.320 0.001 0.000 0.218 171 A C 1.129 178.693 177.584 -0.034 0.000 1.163 171 A CA 1.565 53.571 52.037 -0.051 0.000 0.652 171 A CB 0.038 19.016 19.000 -0.038 0.000 0.808 171 A HN 0.617 nan 8.150 nan 0.000 0.449 172 S N -2.208 113.478 115.700 -0.024 0.000 2.615 172 S HA 0.082 4.553 4.470 0.001 0.000 0.277 172 S C 0.635 175.239 174.600 0.008 0.000 1.068 172 S CA 0.256 58.454 58.200 -0.004 0.000 1.315 172 S CB 0.193 63.390 63.200 -0.005 0.000 1.193 172 S HN 0.732 nan 8.310 nan 0.000 0.656 173 T N 0.512 115.067 114.554 0.003 0.000 2.849 173 T HA 0.533 4.884 4.350 0.001 0.000 0.284 173 T C 1.230 175.954 174.700 0.040 0.000 1.004 173 T CA -0.632 61.478 62.100 0.016 0.000 1.021 173 T CB 0.525 69.399 68.868 0.010 0.000 1.013 173 T HN 0.034 nan 8.240 nan 0.000 0.527 174 L N 0.576 121.828 121.223 0.048 0.000 2.217 174 L HA 0.027 4.368 4.340 0.001 0.000 0.211 174 L C 2.031 178.960 176.870 0.097 0.000 1.107 174 L CA 1.272 56.155 54.840 0.070 0.000 0.783 174 L CB -0.391 41.698 42.059 0.050 0.000 0.919 174 L HN 0.831 nan 8.230 nan 0.000 0.442 175 D N -1.948 118.500 120.400 0.080 0.000 2.363 175 D HA -0.047 4.594 4.640 0.001 0.000 0.214 175 D C 1.378 177.751 176.300 0.120 0.000 1.093 175 D CA 0.508 54.568 54.000 0.100 0.000 0.837 175 D CB -0.163 40.683 40.800 0.075 0.000 0.948 175 D HN 0.133 nan 8.370 nan 0.000 0.507 176 T N 0.903 115.499 114.554 0.070 0.000 2.578 176 T HA -0.294 4.057 4.350 0.001 0.000 0.252 176 T C 0.792 175.450 174.700 -0.070 0.000 1.192 176 T CA 1.080 63.151 62.100 -0.048 0.000 1.143 176 T CB -1.199 67.557 68.868 -0.186 0.000 0.848 176 T HN 0.195 nan 8.240 nan 0.000 0.450 177 F N 3.739 123.753 119.950 0.106 0.000 2.516 177 F HA 0.281 4.809 4.527 0.002 0.000 0.351 177 F C 0.956 176.903 175.800 0.244 0.000 1.208 177 F CA 0.065 58.151 58.000 0.143 0.000 1.073 177 F CB -0.302 38.780 39.000 0.136 0.000 1.203 177 F HN 0.135 nan 8.300 nan 0.000 0.602 178 K N 1.861 122.399 120.400 0.232 0.000 2.409 178 K HA 0.941 5.262 4.320 0.001 0.000 0.252 178 K C -1.071 175.518 176.600 -0.019 0.000 1.036 178 K CA -1.440 54.912 56.287 0.109 0.000 0.871 178 K CB 2.046 34.572 32.500 0.044 0.000 1.374 178 K HN 0.275 nan 8.250 nan 0.000 0.459 179 A N 1.604 124.308 122.820 -0.193 0.000 2.872 179 A HA 0.306 4.627 4.320 0.001 0.000 0.305 179 A C -2.261 175.197 177.584 -0.210 0.000 1.171 179 A CA -1.107 50.842 52.037 -0.147 0.000 0.782 179 A CB 0.433 19.379 19.000 -0.090 0.000 1.329 179 A HN 0.475 nan 8.150 nan 0.000 0.432 180 P HA -0.185 nan 4.420 nan 0.000 0.217 180 P C 0.777 177.990 177.300 -0.145 0.000 1.148 180 P CA 1.377 64.398 63.100 -0.133 0.000 0.828 180 P CB 0.437 32.087 31.700 -0.085 0.000 0.783 181 E N -0.494 119.605 120.200 -0.168 0.000 2.385 181 E HA -0.036 4.314 4.350 0.001 0.000 0.194 181 E C 1.182 177.625 176.600 -0.262 0.000 1.013 181 E CA 0.708 56.997 56.400 -0.184 0.000 0.866 181 E CB 0.222 29.820 29.700 -0.170 0.000 0.832 181 E HN 0.419 nan 8.360 nan 0.000 0.500 182 E N -0.795 119.207 120.200 -0.330 0.000 2.500 182 E HA 0.262 4.613 4.350 0.001 0.000 0.217 182 E C 0.777 177.225 176.600 -0.253 0.000 0.848 182 E CA 0.463 56.608 56.400 -0.426 0.000 1.217 182 E CB 1.052 30.207 29.700 -0.908 0.000 1.217 182 E HN 0.175 nan 8.360 nan 0.000 0.573 183 G N 0.381 109.016 108.800 -0.275 0.000 2.598 183 G HA2 -0.294 3.666 3.960 0.001 0.000 0.244 183 G HA3 -0.294 3.666 3.960 0.001 0.000 0.244 183 G C -0.789 173.902 174.900 -0.348 0.000 1.302 183 G CA -0.254 44.650 45.100 -0.327 0.000 0.903 183 G HN 0.139 nan 8.290 nan 0.000 0.575 184 Y N -0.516 119.829 120.300 0.075 0.000 2.457 184 Y HA 0.598 5.149 4.550 0.001 0.000 0.333 184 Y C 1.718 177.695 175.900 0.128 0.000 1.119 184 Y CA -0.914 57.249 58.100 0.105 0.000 1.143 184 Y CB 1.484 39.994 38.460 0.084 0.000 1.230 184 Y HN 0.387 nan 8.280 nan 0.000 0.469 185 L N 1.426 122.848 121.223 0.332 0.000 2.141 185 L HA 0.119 4.460 4.340 0.001 0.000 0.209 185 L C 1.033 178.114 176.870 0.352 0.000 1.094 185 L CA 1.066 56.090 54.840 0.306 0.000 0.763 185 L CB -0.335 41.905 42.059 0.302 0.000 0.908 185 L HN 0.830 nan 8.230 nan 0.000 0.437 186 G N -1.647 107.311 108.800 0.263 0.000 2.608 186 G HA2 0.557 4.518 3.960 0.001 0.000 0.291 186 G HA3 0.557 4.518 3.960 0.001 0.000 0.291 186 G C -1.917 172.991 174.900 0.015 0.000 1.425 186 G CA -0.383 44.767 45.100 0.085 0.000 0.787 186 G HN -0.272 nan 8.290 nan 0.000 0.484 187 V N -0.351 119.545 119.914 -0.030 0.000 3.078 187 V HA 0.609 4.729 4.120 0.001 0.000 0.311 187 V C -0.823 175.272 176.094 0.001 0.000 1.138 187 V CA -0.711 61.560 62.300 -0.048 0.000 1.007 187 V CB 2.209 34.006 31.823 -0.044 0.000 1.045 187 V HN 0.699 nan 8.190 nan 0.000 0.432 188 I N 4.025 124.592 120.570 -0.004 0.000 2.382 188 I HA 0.529 4.700 4.170 0.001 0.000 0.285 188 I C -1.103 175.061 176.117 0.078 0.000 1.007 188 I CA -0.221 61.105 61.300 0.045 0.000 1.142 188 I CB 1.282 39.289 38.000 0.011 0.000 1.289 188 I HN 0.222 nan 8.210 nan 0.000 0.453 189 I N 5.042 125.713 120.570 0.169 0.000 2.512 189 I HA 0.334 4.505 4.170 0.001 0.000 0.287 189 I C 0.849 177.064 176.117 0.162 0.000 1.069 189 I CA -0.531 60.845 61.300 0.126 0.000 1.056 189 I CB 1.350 39.381 38.000 0.051 0.000 1.229 189 I HN 0.840 nan 8.210 nan 0.000 0.429 190 G N 5.040 113.889 108.800 0.083 0.000 2.323 190 G HA2 -0.290 3.671 3.960 0.001 0.000 0.292 190 G HA3 -0.290 3.671 3.960 0.001 0.000 0.292 190 G C 0.567 175.511 174.900 0.074 0.000 1.040 190 G CA 0.990 46.131 45.100 0.068 0.000 0.942 190 G HN 0.947 nan 8.290 nan 0.000 0.506 191 D N -2.235 118.211 120.400 0.077 0.000 3.076 191 D HA -0.171 4.470 4.640 0.001 0.000 0.218 191 D C 0.584 176.912 176.300 0.047 0.000 1.156 191 D CA 2.047 56.103 54.000 0.094 0.000 0.921 191 D CB -0.427 40.425 40.800 0.087 0.000 1.113 191 D HN 0.693 nan 8.370 nan 0.000 0.418 192 K N 0.254 120.661 120.400 0.011 0.000 2.316 192 K HA 0.545 4.866 4.320 0.001 0.000 0.251 192 K C 0.364 176.843 176.600 -0.201 0.000 0.934 192 K CA -0.858 55.344 56.287 -0.143 0.000 0.802 192 K CB 1.569 33.894 32.500 -0.293 0.000 1.171 192 K HN 0.124 nan 8.250 nan 0.000 0.426 193 I N 2.068 122.470 120.570 -0.280 0.000 2.472 193 I HA 0.168 4.339 4.170 0.001 0.000 0.290 193 I C -0.628 175.214 176.117 -0.460 0.000 1.016 193 I CA -0.527 60.595 61.300 -0.297 0.000 1.348 193 I CB 0.407 38.229 38.000 -0.298 0.000 1.417 193 I HN 0.382 nan 8.210 nan 0.000 0.521 194 Y N 5.486 125.649 120.300 -0.229 0.000 2.426 194 Y HA 0.372 4.923 4.550 0.001 0.000 0.325 194 Y C -0.674 175.119 175.900 -0.178 0.000 0.989 194 Y CA -0.574 57.446 58.100 -0.133 0.000 1.284 194 Y CB 0.768 39.189 38.460 -0.064 0.000 1.104 194 Y HN 0.358 nan 8.280 nan 0.000 0.481 195 Y N 2.676 123.054 120.300 0.131 0.000 2.319 195 Y HA 0.158 4.709 4.550 0.001 0.000 0.328 195 Y C 1.173 177.143 175.900 0.115 0.000 1.133 195 Y CA 0.357 58.521 58.100 0.106 0.000 1.265 195 Y CB 1.122 39.621 38.460 0.064 0.000 1.218 195 Y HN 0.632 nan 8.280 nan 0.000 0.508 196 Q N 0.684 120.666 119.800 0.303 0.000 2.360 196 Q HA 0.186 4.526 4.340 0.001 0.000 0.261 196 Q C -0.327 175.772 176.000 0.165 0.000 0.802 196 Q CA 0.326 56.246 55.803 0.196 0.000 0.983 196 Q CB 1.514 30.349 28.738 0.161 0.000 1.211 196 Q HN 0.586 nan 8.270 nan 0.000 0.523 197 T N 0.699 115.368 114.554 0.191 0.000 2.916 197 T HA 0.513 4.864 4.350 0.001 0.000 0.305 197 T C -1.330 173.448 174.700 0.130 0.000 1.119 197 T CA -0.555 61.632 62.100 0.146 0.000 1.008 197 T CB 2.087 71.042 68.868 0.144 0.000 1.129 197 T HN -0.037 nan 8.240 nan 0.000 0.480 198 R N 1.545 122.106 120.500 0.101 0.000 2.599 198 R HA 0.466 4.807 4.340 0.001 0.000 0.295 198 R C -0.571 175.801 176.300 0.120 0.000 0.963 198 R CA -0.956 55.190 56.100 0.077 0.000 0.883 198 R CB 1.763 32.090 30.300 0.046 0.000 1.171 198 R HN 0.464 nan 8.270 nan 0.000 0.450 199 L N 3.302 124.584 121.223 0.098 0.000 2.638 199 L HA -0.030 4.311 4.340 0.001 0.000 0.273 199 L C -0.065 176.893 176.870 0.147 0.000 1.147 199 L CA 0.553 55.464 54.840 0.118 0.000 0.941 199 L CB 0.172 42.204 42.059 -0.044 0.000 1.251 199 L HN 0.645 nan 8.230 nan 0.000 0.479 200 D N 5.120 125.627 120.400 0.178 0.000 3.032 200 D HA 0.130 4.771 4.640 0.001 0.000 0.241 200 D C -0.318 176.050 176.300 0.113 0.000 1.196 200 D CA 0.274 54.353 54.000 0.132 0.000 0.927 200 D CB 0.118 40.992 40.800 0.123 0.000 1.129 200 D HN 0.316 nan 8.370 nan 0.000 0.458 201 K N -0.646 119.811 120.400 0.095 0.000 2.495 201 K HA 0.350 4.671 4.320 0.001 0.000 0.268 201 K C -0.777 175.799 176.600 -0.039 0.000 1.008 201 K CA -1.008 55.297 56.287 0.030 0.000 0.882 201 K CB 1.735 34.249 32.500 0.024 0.000 1.443 201 K HN -0.226 nan 8.250 nan 0.000 0.447 202 V N 3.500 123.266 119.914 -0.247 0.000 2.572 202 V HA 0.181 4.301 4.120 0.001 0.000 0.291 202 V C 0.279 176.217 176.094 -0.260 0.000 1.039 202 V CA 0.239 62.258 62.300 -0.468 0.000 1.055 202 V CB -0.078 31.133 31.823 -1.021 0.000 0.969 202 V HN 0.804 nan 8.190 nan 0.000 0.482 203 H N 1.726 120.713 119.070 -0.138 0.000 3.042 203 H HA 0.409 4.965 4.556 0.001 0.000 0.346 203 H C 0.439 175.759 175.328 -0.013 0.000 1.294 203 H CA -0.141 55.889 56.048 -0.030 0.000 1.141 203 H CB 1.375 31.122 29.762 -0.024 0.000 1.872 203 H HN 0.740 nan 8.280 nan 0.000 0.541 204 T N -0.480 114.197 114.554 0.204 0.000 12.544 204 T HA -0.444 3.906 4.350 0.001 0.000 0.384 204 T C 1.844 176.564 174.700 0.034 0.000 1.479 204 T CA 4.194 66.375 62.100 0.136 0.000 2.168 204 T CB -2.538 66.457 68.868 0.213 0.000 2.571 204 T HN 1.243 nan 8.240 nan 0.000 0.480 205 T N 0.350 114.906 114.554 0.004 0.000 2.849 205 T HA -0.098 4.253 4.350 0.001 0.000 0.270 205 T C 1.915 176.570 174.700 -0.074 0.000 1.066 205 T CA 1.717 63.797 62.100 -0.033 0.000 1.130 205 T CB -0.527 68.323 68.868 -0.031 0.000 0.864 205 T HN 0.778 nan 8.240 nan 0.000 0.481 206 R N 1.014 121.430 120.500 -0.139 0.000 2.317 206 R HA 0.295 4.636 4.340 0.001 0.000 0.208 206 R C 1.111 177.350 176.300 -0.102 0.000 0.914 206 R CA 0.002 56.012 56.100 -0.149 0.000 1.060 206 R CB 0.128 30.288 30.300 -0.233 0.000 1.015 206 R HN 0.390 nan 8.270 nan 0.000 0.498 207 S N 0.434 116.119 115.700 -0.026 0.000 2.580 207 S HA 0.115 4.586 4.470 0.001 0.000 0.274 207 S C 1.300 175.864 174.600 -0.060 0.000 1.329 207 S CA -0.698 57.569 58.200 0.110 0.000 1.036 207 S CB 1.489 64.839 63.200 0.249 0.000 0.919 207 S HN 0.103 nan 8.310 nan 0.000 0.515 208 V N 2.087 121.829 119.914 -0.287 0.000 3.590 208 V HA 0.440 4.561 4.120 0.001 0.000 0.265 208 V C 0.243 176.048 176.094 -0.481 0.000 1.239 208 V CA -0.078 61.984 62.300 -0.396 0.000 1.117 208 V CB -1.167 30.390 31.823 -0.442 0.000 0.818 208 V HN 0.702 nan 8.190 nan 0.000 0.451 209 F N 2.480 122.297 119.950 -0.222 0.000 2.494 209 F HA 0.492 5.020 4.527 0.002 0.000 0.369 209 F C 0.499 176.185 175.800 -0.189 0.000 1.098 209 F CA 0.052 57.884 58.000 -0.280 0.000 1.154 209 F CB 0.223 38.962 39.000 -0.435 0.000 1.103 209 F HN 0.031 nan 8.300 nan 0.000 0.549 210 D N 3.518 123.921 120.400 0.005 0.000 2.471 210 D HA 0.265 4.906 4.640 0.001 0.000 0.245 210 D C 0.241 176.544 176.300 0.004 0.000 1.116 210 D CA -0.241 53.755 54.000 -0.006 0.000 0.853 210 D CB 1.910 42.699 40.800 -0.018 0.000 1.123 210 D HN 0.335 nan 8.370 nan 0.000 0.540 211 V N 1.126 121.046 119.914 0.009 0.000 3.376 211 V HA 0.139 4.260 4.120 0.001 0.000 0.313 211 V C 1.691 177.814 176.094 0.049 0.000 1.393 211 V CA -0.064 62.255 62.300 0.033 0.000 1.125 211 V CB -0.033 31.827 31.823 0.061 0.000 1.037 211 V HN 0.371 nan 8.190 nan 0.000 0.440 212 T N 2.356 116.931 114.554 0.035 0.000 2.685 212 T HA -0.223 4.127 4.350 0.001 0.000 0.268 212 T C 1.042 175.760 174.700 0.031 0.000 1.034 212 T CA 2.776 64.896 62.100 0.033 0.000 1.149 212 T CB -0.447 68.434 68.868 0.021 0.000 0.860 212 T HN 0.725 nan 8.240 nan 0.000 0.449 213 N N 0.617 119.333 118.700 0.026 0.000 2.538 213 N HA 0.372 5.112 4.740 0.001 0.000 0.291 213 N C -1.458 174.069 175.510 0.028 0.000 1.323 213 N CA -0.166 52.898 53.050 0.024 0.000 0.934 213 N CB 1.149 39.647 38.487 0.018 0.000 1.255 213 N HN 0.089 nan 8.380 nan 0.000 0.509 214 V N 0.387 120.323 119.914 0.038 0.000 2.448 214 V HA 0.232 4.353 4.120 0.001 0.000 0.295 214 V C 0.017 176.139 176.094 0.047 0.000 1.025 214 V CA -0.575 61.751 62.300 0.042 0.000 0.859 214 V CB 1.977 33.830 31.823 0.048 0.000 0.988 214 V HN 0.221 nan 8.190 nan 0.000 0.431 215 D N 2.395 122.819 120.400 0.039 0.000 2.269 215 D HA 0.106 4.747 4.640 0.001 0.000 0.220 215 D C 0.691 177.014 176.300 0.038 0.000 0.962 215 D CA 0.841 54.862 54.000 0.035 0.000 0.884 215 D CB 0.625 41.441 40.800 0.026 0.000 1.023 215 D HN 0.392 nan 8.370 nan 0.000 0.484 216 K N 0.587 121.011 120.400 0.039 0.000 2.270 216 K HA 0.459 4.780 4.320 0.001 0.000 0.255 216 K C -0.834 175.797 176.600 0.050 0.000 0.936 216 K CA -0.501 55.811 56.287 0.041 0.000 0.809 216 K CB 1.706 34.227 32.500 0.034 0.000 1.131 216 K HN -0.121 nan 8.250 nan 0.000 0.427 217 L N 4.406 125.665 121.223 0.060 0.000 2.379 217 L HA 0.452 4.793 4.340 0.001 0.000 0.269 217 L C -1.949 174.953 176.870 0.053 0.000 1.084 217 L CA -2.176 52.703 54.840 0.066 0.000 0.802 217 L CB 1.076 43.197 42.059 0.105 0.000 1.175 217 L HN 0.569 nan 8.230 nan 0.000 0.448 218 P HA 0.133 nan 4.420 nan 0.000 0.269 218 P C -1.041 176.290 177.300 0.051 0.000 1.215 218 P CA -0.383 62.745 63.100 0.046 0.000 0.780 218 P CB 0.605 32.330 31.700 0.042 0.000 0.898 219 A N 2.065 124.916 122.820 0.053 0.000 2.328 219 A HA 0.502 4.822 4.320 0.001 0.000 0.284 219 A C -0.508 177.113 177.584 0.062 0.000 1.160 219 A CA -0.280 51.790 52.037 0.055 0.000 0.818 219 A CB 0.171 19.203 19.000 0.053 0.000 1.087 219 A HN 0.364 nan 8.150 nan 0.000 0.504 220 V N 3.951 123.904 119.914 0.064 0.000 2.525 220 V HA 0.275 4.395 4.120 0.001 0.000 0.299 220 V C -0.847 175.290 176.094 0.070 0.000 1.034 220 V CA -0.830 61.515 62.300 0.074 0.000 0.863 220 V CB 1.753 33.627 31.823 0.084 0.000 0.999 220 V HN 0.954 nan 8.190 nan 0.000 0.423 221 D N 3.401 123.843 120.400 0.070 0.000 2.348 221 D HA 0.585 5.226 4.640 0.001 0.000 0.249 221 D C -0.324 176.021 176.300 0.075 0.000 1.110 221 D CA -0.056 53.979 54.000 0.059 0.000 0.967 221 D CB 1.987 42.813 40.800 0.042 0.000 1.139 221 D HN 0.333 nan 8.370 nan 0.000 0.466 222 I N 1.330 121.940 120.570 0.067 0.000 2.406 222 I HA 0.341 4.512 4.170 0.001 0.000 0.290 222 I C -0.425 175.741 176.117 0.083 0.000 0.999 222 I CA -0.542 60.812 61.300 0.090 0.000 1.124 222 I CB 1.407 39.462 38.000 0.092 0.000 1.289 222 I HN 0.042 nan 8.210 nan 0.000 0.441 223 I N 6.345 126.982 120.570 0.111 0.000 2.418 223 I HA 0.270 4.441 4.170 0.001 0.000 0.287 223 I C -0.742 175.526 176.117 0.253 0.000 1.008 223 I CA -0.704 60.653 61.300 0.094 0.000 1.104 223 I CB 1.516 39.401 38.000 -0.192 0.000 1.264 223 I HN 0.392 nan 8.210 nan 0.000 0.438 224 Y N 4.546 124.923 120.300 0.128 0.000 2.336 224 Y HA 0.528 5.078 4.550 0.001 0.000 0.331 224 Y C 0.734 176.834 175.900 0.333 0.000 1.211 224 Y CA -0.254 57.939 58.100 0.156 0.000 1.346 224 Y CB 1.380 39.914 38.460 0.122 0.000 1.271 224 Y HN 0.541 nan 8.280 nan 0.000 0.538 225 G N 5.014 113.746 108.800 -0.113 0.000 2.335 225 G HA2 0.511 4.471 3.960 0.001 0.000 0.316 225 G HA3 0.511 4.471 3.960 0.001 0.000 0.316 225 G C -2.000 172.968 174.900 0.113 0.000 1.129 225 G CA -0.429 44.716 45.100 0.074 0.000 0.899 225 G HN 0.730 nan 8.290 nan 0.000 0.448 226 Y N -1.230 119.082 120.300 0.021 0.000 2.713 226 Y HA 0.527 5.078 4.550 0.001 0.000 0.335 226 Y C -0.084 175.846 175.900 0.049 0.000 1.222 226 Y CA -1.669 56.449 58.100 0.031 0.000 1.061 226 Y CB 0.759 39.286 38.460 0.111 0.000 1.314 226 Y HN 0.472 nan 8.280 nan 0.000 0.453 227 Q N 1.830 121.719 119.800 0.149 0.000 2.310 227 Q HA 0.005 4.346 4.340 0.001 0.000 0.315 227 Q C -0.488 175.519 176.000 0.011 0.000 1.081 227 Q CA 1.525 57.365 55.803 0.062 0.000 0.981 227 Q CB 0.019 28.814 28.738 0.096 0.000 1.184 227 Q HN 0.767 nan 8.270 nan 0.000 0.389 228 D N 0.893 121.260 120.400 -0.055 0.000 3.012 228 D HA -0.148 4.493 4.640 0.001 0.000 0.222 228 D C -0.667 175.503 176.300 -0.217 0.000 1.167 228 D CA 1.271 55.230 54.000 -0.067 0.000 0.854 228 D CB -0.894 39.926 40.800 0.033 0.000 1.107 228 D HN 0.734 nan 8.370 nan 0.000 0.421 229 D N 0.516 120.634 120.400 -0.470 0.000 2.425 229 D HA 0.194 4.834 4.640 0.001 0.000 0.247 229 D C -2.272 173.798 176.300 -0.383 0.000 1.147 229 D CA -1.038 52.493 54.000 -0.782 0.000 0.879 229 D CB 0.635 40.899 40.800 -0.894 0.000 1.179 229 D HN 0.084 nan 8.370 nan 0.000 0.456 230 P HA 0.132 nan 4.420 nan 0.000 0.284 230 P C 0.376 177.456 177.300 -0.366 0.000 1.253 230 P CA -0.386 62.395 63.100 -0.532 0.000 0.800 230 P CB 1.454 32.423 31.700 -1.219 0.000 0.961 231 E N 2.099 122.170 120.200 -0.214 0.000 2.150 231 E HA -0.200 4.151 4.350 0.001 0.000 0.193 231 E C 1.332 177.997 176.600 0.109 0.000 0.985 231 E CA 1.015 57.430 56.400 0.025 0.000 0.814 231 E CB -0.363 29.347 29.700 0.016 0.000 0.752 231 E HN 0.552 nan 8.360 nan 0.000 0.466 232 Y N -1.049 119.324 120.300 0.121 0.000 2.333 232 Y HA -0.135 4.415 4.550 0.001 0.000 0.290 232 Y C 1.944 177.889 175.900 0.074 0.000 1.144 232 Y CA 0.439 58.595 58.100 0.094 0.000 1.228 232 Y CB -0.590 37.909 38.460 0.064 0.000 0.985 232 Y HN -0.006 nan 8.280 nan 0.000 0.542 233 M N 0.238 119.852 119.600 0.023 0.000 2.082 233 M HA -0.221 4.260 4.480 0.001 0.000 0.258 233 M C 1.893 178.135 176.300 -0.096 0.000 1.069 233 M CA 1.604 56.872 55.300 -0.054 0.000 1.102 233 M CB -1.678 30.764 32.600 -0.264 0.000 1.336 233 M HN 0.451 nan 8.290 nan 0.000 0.404 234 Y N 0.938 121.270 120.300 0.054 0.000 2.165 234 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 234 Y C 2.336 178.277 175.900 0.069 0.000 1.155 234 Y CA 1.246 59.373 58.100 0.046 0.000 1.164 234 Y CB -0.832 37.626 38.460 -0.004 0.000 0.978 234 Y HN 0.320 nan 8.280 nan 0.000 0.513 235 D N -0.055 120.480 120.400 0.224 0.000 2.117 235 D HA -0.180 4.461 4.640 0.001 0.000 0.197 235 D C 2.292 178.680 176.300 0.148 0.000 0.987 235 D CA 1.458 55.556 54.000 0.163 0.000 0.829 235 D CB -0.636 40.260 40.800 0.159 0.000 0.961 235 D HN 0.359 nan 8.370 nan 0.000 0.460 236 A N 0.698 123.624 122.820 0.177 0.000 1.902 236 A HA -0.170 4.150 4.320 0.001 0.000 0.217 236 A C 2.472 180.218 177.584 0.271 0.000 1.181 236 A CA 1.880 54.056 52.037 0.230 0.000 0.623 236 A CB -0.684 18.443 19.000 0.211 0.000 0.818 236 A HN 0.149 nan 8.150 nan 0.000 0.443 237 S N -0.264 115.533 115.700 0.162 0.000 2.365 237 S HA -0.174 4.296 4.470 0.001 0.000 0.225 237 S C 1.813 176.503 174.600 0.150 0.000 1.039 237 S CA 1.716 60.000 58.200 0.140 0.000 1.033 237 S CB -0.516 62.739 63.200 0.093 0.000 0.887 237 S HN 0.538 nan 8.310 nan 0.000 0.447 238 I N 1.223 121.871 120.570 0.129 0.000 2.179 238 I HA -0.194 3.977 4.170 0.001 0.000 0.242 238 I C 2.490 178.637 176.117 0.050 0.000 1.088 238 I CA 1.219 62.573 61.300 0.090 0.000 1.357 238 I CB -0.282 37.766 38.000 0.080 0.000 1.051 238 I HN 0.212 nan 8.210 nan 0.000 0.409 239 K N 0.297 120.707 120.400 0.016 0.000 2.160 239 K HA -0.196 4.125 4.320 0.001 0.000 0.206 239 K C 1.253 177.714 176.600 -0.231 0.000 1.047 239 K CA 1.377 57.584 56.287 -0.133 0.000 0.930 239 K CB -0.072 32.297 32.500 -0.219 0.000 0.720 239 K HN 0.482 nan 8.250 nan 0.000 0.450 240 H N -0.854 118.238 119.070 0.036 0.000 2.524 240 H HA 0.130 4.687 4.556 0.001 0.000 0.299 240 H C 0.417 175.765 175.328 0.033 0.000 1.074 240 H CA 0.442 56.510 56.048 0.032 0.000 1.115 240 H CB 0.408 30.189 29.762 0.031 0.000 1.522 240 H HN 0.457 nan 8.280 nan 0.000 0.543 241 G N 1.591 110.449 108.800 0.096 0.000 2.338 241 G HA2 -0.281 3.679 3.960 0.001 0.000 0.296 241 G HA3 -0.281 3.679 3.960 0.001 0.000 0.296 241 G C 0.217 175.166 174.900 0.081 0.000 1.040 241 G CA 0.264 45.408 45.100 0.072 0.000 1.004 241 G HN 0.280 nan 8.290 nan 0.000 0.509 242 V N -0.436 119.533 119.914 0.091 0.000 2.614 242 V HA 0.276 4.396 4.120 0.001 0.000 0.291 242 V C 1.577 177.715 176.094 0.072 0.000 1.049 242 V CA 0.636 62.987 62.300 0.084 0.000 1.038 242 V CB 1.613 33.491 31.823 0.092 0.000 0.980 242 V HN 0.482 nan 8.190 nan 0.000 0.481 243 K N 2.398 122.838 120.400 0.067 0.000 2.379 243 K HA 0.308 4.629 4.320 0.001 0.000 0.194 243 K C 0.580 177.221 176.600 0.068 0.000 1.031 243 K CA 0.517 56.841 56.287 0.062 0.000 1.037 243 K CB 0.637 33.171 32.500 0.056 0.000 0.824 243 K HN 0.858 nan 8.250 nan 0.000 0.516 244 G N 0.400 109.246 108.800 0.077 0.000 2.742 244 G HA2 0.554 4.515 3.960 0.001 0.000 0.296 244 G HA3 0.554 4.515 3.960 0.001 0.000 0.296 244 G C -1.568 173.390 174.900 0.097 0.000 1.436 244 G CA -0.675 44.477 45.100 0.086 0.000 0.928 244 G HN -0.011 nan 8.290 nan 0.000 0.520 245 I N 0.979 121.614 120.570 0.108 0.000 2.498 245 I HA 0.400 4.570 4.170 0.001 0.000 0.290 245 I C -0.365 175.837 176.117 0.142 0.000 1.032 245 I CA -1.141 60.236 61.300 0.128 0.000 1.073 245 I CB 2.449 40.548 38.000 0.164 0.000 1.251 245 I HN 0.158 nan 8.210 nan 0.000 0.426 246 V N 5.872 125.875 119.914 0.148 0.000 2.427 246 V HA 0.199 4.319 4.120 0.001 0.000 0.286 246 V C -0.837 175.385 176.094 0.213 0.000 1.034 246 V CA -0.628 61.767 62.300 0.159 0.000 0.893 246 V CB 1.345 33.255 31.823 0.145 0.000 0.982 246 V HN 0.490 nan 8.190 nan 0.000 0.452 247 Y N 4.683 125.030 120.300 0.079 0.000 2.434 247 Y HA 0.623 5.173 4.550 0.001 0.000 0.341 247 Y C 0.489 176.420 175.900 0.051 0.000 0.965 247 Y CA -1.442 56.713 58.100 0.090 0.000 1.205 247 Y CB 0.891 39.408 38.460 0.095 0.000 1.121 247 Y HN 0.687 nan 8.280 nan 0.000 0.507 248 A N 5.958 128.576 122.820 -0.337 0.000 2.906 248 A HA 0.472 4.793 4.320 0.001 0.000 0.289 248 A C 0.848 177.883 177.584 -0.916 0.000 1.675 248 A CA 0.261 52.041 52.037 -0.428 0.000 1.372 248 A CB -1.223 17.713 19.000 -0.106 0.000 1.091 248 A HN 0.975 nan 8.150 nan 0.000 0.579 249 G N 1.126 109.284 108.800 -1.070 0.000 2.572 249 G HA2 0.463 4.424 3.960 0.001 0.000 0.261 249 G HA3 0.463 4.424 3.960 0.001 0.000 0.261 249 G C 0.165 174.803 174.900 -0.436 0.000 1.197 249 G CA -0.778 43.683 45.100 -1.064 0.000 0.870 249 G HN 0.622 nan 8.290 nan 0.000 0.548 250 M N 1.420 120.894 119.600 -0.210 0.000 2.228 250 M HA 0.318 4.799 4.480 0.001 0.000 0.351 250 M C 1.481 177.741 176.300 -0.066 0.000 1.233 250 M CA 1.197 56.430 55.300 -0.112 0.000 1.129 250 M CB 0.597 33.181 32.600 -0.028 0.000 1.604 250 M HN 1.031 nan 8.290 nan 0.000 0.457 251 G N 2.391 111.153 108.800 -0.063 0.000 2.661 251 G HA2 -0.316 3.645 3.960 0.001 0.000 0.327 251 G HA3 -0.316 3.645 3.960 0.001 0.000 0.327 251 G C 0.190 175.066 174.900 -0.038 0.000 1.320 251 G CA 0.176 45.252 45.100 -0.039 0.000 0.997 251 G HN 1.123 nan 8.290 nan 0.000 0.543 252 A N 0.908 123.720 122.820 -0.014 0.000 3.026 252 A HA 0.613 4.933 4.320 0.001 0.000 0.272 252 A C 1.897 179.490 177.584 0.015 0.000 1.782 252 A CA 1.198 53.234 52.037 -0.002 0.000 1.451 252 A CB -1.260 17.744 19.000 0.007 0.000 1.081 252 A HN 2.744 nan 8.150 nan 0.000 0.611 253 G N 1.416 110.215 108.800 -0.002 0.000 2.379 253 G HA2 -0.246 3.715 3.960 0.001 0.000 0.297 253 G HA3 -0.246 3.715 3.960 0.001 0.000 0.297 253 G C 0.383 175.398 174.900 0.191 0.000 1.004 253 G CA 0.646 45.781 45.100 0.059 0.000 0.921 253 G HN 0.825 nan 8.290 nan 0.000 0.511 254 S N -0.816 114.961 115.700 0.129 0.000 2.528 254 S HA 0.489 4.959 4.470 0.001 0.000 0.277 254 S C 0.662 175.392 174.600 0.217 0.000 1.297 254 S CA -0.011 58.263 58.200 0.122 0.000 1.052 254 S CB 1.855 65.086 63.200 0.051 0.000 0.917 254 S HN 1.390 nan 8.310 nan 0.000 0.492 255 V N 1.530 121.493 119.914 0.082 0.000 2.532 255 V HA 0.793 4.913 4.120 0.001 0.000 0.295 255 V C 0.322 176.383 176.094 -0.055 0.000 1.041 255 V CA -0.954 61.316 62.300 -0.051 0.000 0.926 255 V CB 1.292 32.955 31.823 -0.266 0.000 0.992 255 V HN 0.861 nan 8.190 nan 0.000 0.457 256 S N 3.620 119.281 115.700 -0.065 0.000 2.669 256 S HA 0.410 4.881 4.470 0.001 0.000 0.270 256 S C 0.941 175.473 174.600 -0.113 0.000 1.225 256 S CA -0.619 57.538 58.200 -0.071 0.000 0.991 256 S CB 1.043 64.204 63.200 -0.066 0.000 0.987 256 S HN 0.754 nan 8.310 nan 0.000 0.552 257 K N 1.006 121.350 120.400 -0.092 0.000 2.127 257 K HA -0.146 4.174 4.320 0.001 0.000 0.208 257 K C 2.146 178.669 176.600 -0.129 0.000 1.047 257 K CA 1.618 57.846 56.287 -0.099 0.000 0.927 257 K CB -0.436 32.022 32.500 -0.070 0.000 0.716 257 K HN 0.638 nan 8.250 nan 0.000 0.450 258 R N -0.643 119.778 120.500 -0.131 0.000 2.075 258 R HA -0.017 4.324 4.340 0.001 0.000 0.226 258 R C 2.557 178.710 176.300 -0.245 0.000 1.114 258 R CA 1.138 57.151 56.100 -0.144 0.000 0.972 258 R CB -0.567 29.667 30.300 -0.111 0.000 0.869 258 R HN 0.283 nan 8.270 nan 0.000 0.437 259 G N 0.940 109.573 108.800 -0.279 0.000 2.432 259 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 259 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 259 G C 1.072 175.593 174.900 -0.632 0.000 1.135 259 G CA 0.719 45.490 45.100 -0.548 0.000 0.767 259 G HN 0.226 nan 8.290 nan 0.000 0.550 260 D N 1.140 121.306 120.400 -0.391 0.000 2.078 260 D HA -0.097 4.544 4.640 0.001 0.000 0.193 260 D C 2.857 178.978 176.300 -0.298 0.000 0.990 260 D CA 1.402 55.219 54.000 -0.305 0.000 0.827 260 D CB -0.292 40.391 40.800 -0.195 0.000 0.975 260 D HN 0.212 nan 8.370 nan 0.000 0.451 261 A N 0.576 123.245 122.820 -0.252 0.000 1.908 261 A HA -0.092 4.229 4.320 0.001 0.000 0.218 261 A C 2.399 179.828 177.584 -0.258 0.000 1.181 261 A CA 2.488 54.405 52.037 -0.200 0.000 0.627 261 A CB -1.217 17.699 19.000 -0.140 0.000 0.818 261 A HN 0.390 nan 8.150 nan 0.000 0.445 262 G N -0.170 108.371 108.800 -0.431 0.000 2.421 262 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 262 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 262 G C 1.554 176.102 174.900 -0.587 0.000 1.171 262 G CA 1.089 45.836 45.100 -0.587 0.000 0.775 262 G HN 0.472 nan 8.290 nan 0.000 0.543 263 I N 0.110 120.255 120.570 -0.709 0.000 2.142 263 I HA -0.171 4.000 4.170 0.001 0.000 0.240 263 I C 3.072 179.067 176.117 -0.203 0.000 1.078 263 I CA 0.968 62.037 61.300 -0.385 0.000 1.343 263 I CB -0.240 37.540 38.000 -0.368 0.000 1.046 263 I HN 0.080 nan 8.210 nan 0.000 0.405 264 R N 0.816 121.196 120.500 -0.200 0.000 2.096 264 R HA -0.207 4.134 4.340 0.001 0.000 0.240 264 R C 2.313 178.563 176.300 -0.084 0.000 1.139 264 R CA 1.371 57.397 56.100 -0.123 0.000 0.952 264 R CB -0.474 29.755 30.300 -0.118 0.000 0.854 264 R HN 0.397 nan 8.270 nan 0.000 0.436 265 K N 0.205 120.552 120.400 -0.088 0.000 2.044 265 K HA -0.148 4.172 4.320 0.001 0.000 0.210 265 K C 2.095 178.687 176.600 -0.013 0.000 1.049 265 K CA 1.622 57.884 56.287 -0.041 0.000 0.927 265 K CB -0.193 32.290 32.500 -0.028 0.000 0.713 265 K HN 0.171 nan 8.250 nan 0.000 0.443 266 A N 1.319 124.136 122.820 -0.007 0.000 1.969 266 A HA -0.157 4.164 4.320 0.001 0.000 0.218 266 A C 1.805 179.397 177.584 0.012 0.000 1.169 266 A CA 1.284 53.339 52.037 0.030 0.000 0.635 266 A CB -0.251 18.793 19.000 0.072 0.000 0.810 266 A HN 0.340 nan 8.150 nan 0.000 0.445 267 E N -0.336 119.855 120.200 -0.015 0.000 2.208 267 E HA -0.080 4.270 4.350 0.001 0.000 0.193 267 E C 2.072 178.665 176.600 -0.011 0.000 0.988 267 E CA 0.855 57.245 56.400 -0.016 0.000 0.828 267 E CB -0.119 29.559 29.700 -0.035 0.000 0.763 267 E HN 0.529 nan 8.360 nan 0.000 0.478 268 S N 0.597 116.288 115.700 -0.014 0.000 2.400 268 S HA -0.093 4.377 4.470 0.001 0.000 0.232 268 S C 1.500 176.101 174.600 0.001 0.000 1.025 268 S CA 1.056 59.251 58.200 -0.009 0.000 0.993 268 S CB 0.094 63.288 63.200 -0.011 0.000 0.808 268 S HN 0.102 nan 8.310 nan 0.000 0.478 269 K N 0.234 120.639 120.400 0.008 0.000 2.387 269 K HA 0.251 4.572 4.320 0.001 0.000 0.198 269 K C 1.072 177.683 176.600 0.018 0.000 1.022 269 K CA 0.526 56.822 56.287 0.015 0.000 1.128 269 K CB 0.018 32.532 32.500 0.022 0.000 0.853 269 K HN 0.392 nan 8.250 nan 0.000 0.523 270 G N 2.154 110.964 108.800 0.015 0.000 2.176 270 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 270 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 270 G C 0.097 175.015 174.900 0.029 0.000 1.024 270 G CA -0.056 45.055 45.100 0.019 0.000 0.755 270 G HN 0.322 nan 8.290 nan 0.000 0.507 271 I N 0.465 121.055 120.570 0.033 0.000 2.441 271 I HA 0.285 4.456 4.170 0.001 0.000 0.287 271 I C 0.867 177.008 176.117 0.040 0.000 1.049 271 I CA -0.763 60.564 61.300 0.045 0.000 1.381 271 I CB 1.446 39.481 38.000 0.059 0.000 1.409 271 I HN -0.117 nan 8.210 nan 0.000 0.523 272 V N 7.668 127.611 119.914 0.048 0.000 2.461 272 V HA 0.225 4.346 4.120 0.001 0.000 0.275 272 V C 0.183 176.302 176.094 0.043 0.000 1.047 272 V CA -0.424 61.901 62.300 0.041 0.000 0.955 272 V CB 1.349 33.207 31.823 0.059 0.000 0.988 272 V HN 0.397 nan 8.190 nan 0.000 0.471 273 V N 5.675 125.598 119.914 0.015 0.000 2.555 273 V HA 0.568 4.689 4.120 0.001 0.000 0.302 273 V C -0.232 175.841 176.094 -0.035 0.000 1.038 273 V CA -0.655 61.657 62.300 0.020 0.000 0.887 273 V CB 2.013 33.846 31.823 0.018 0.000 0.991 273 V HN 0.570 nan 8.190 nan 0.000 0.434 274 V N 4.400 124.294 119.914 -0.032 0.000 2.487 274 V HA 0.481 4.602 4.120 0.001 0.000 0.298 274 V C 0.025 176.112 176.094 -0.011 0.000 1.028 274 V CA -0.857 61.352 62.300 -0.151 0.000 0.860 274 V CB 1.880 33.484 31.823 -0.365 0.000 0.991 274 V HN 0.805 nan 8.190 nan 0.000 0.427 275 R N 2.476 122.969 120.500 -0.010 0.000 2.248 275 R HA 0.454 4.795 4.340 0.001 0.000 0.337 275 R C 0.345 176.663 176.300 0.030 0.000 1.106 275 R CA 0.125 56.296 56.100 0.119 0.000 0.959 275 R CB 1.054 31.436 30.300 0.138 0.000 1.075 275 R HN 0.798 nan 8.270 nan 0.000 0.480 276 S N 1.241 116.950 115.700 0.015 0.000 2.623 276 S HA 0.496 4.966 4.470 0.001 0.000 0.287 276 S C -0.397 174.147 174.600 -0.093 0.000 1.123 276 S CA -0.541 57.651 58.200 -0.013 0.000 1.016 276 S CB 1.408 64.622 63.200 0.023 0.000 1.233 276 S HN 0.436 nan 8.310 nan 0.000 0.512 277 S N -0.887 114.761 115.700 -0.088 0.000 2.536 277 S HA 0.426 4.897 4.470 0.001 0.000 0.287 277 S C 0.387 174.910 174.600 -0.129 0.000 1.101 277 S CA -0.802 57.320 58.200 -0.131 0.000 0.950 277 S CB 1.194 64.354 63.200 -0.067 0.000 1.056 277 S HN 0.762 nan 8.310 nan 0.000 0.481 278 R N 1.708 122.090 120.500 -0.197 0.000 2.310 278 R HA 0.069 4.410 4.340 0.001 0.000 0.202 278 R C 1.349 177.625 176.300 -0.040 0.000 0.933 278 R CA 1.146 57.165 56.100 -0.136 0.000 1.054 278 R CB -0.983 29.083 30.300 -0.391 0.000 0.985 278 R HN 0.682 nan 8.270 nan 0.000 0.489 279 T N -2.929 111.595 114.554 -0.051 0.000 2.812 279 T HA 0.129 4.479 4.350 0.001 0.000 0.264 279 T C 1.635 176.328 174.700 -0.011 0.000 1.042 279 T CA 1.077 63.161 62.100 -0.027 0.000 1.140 279 T CB 0.006 68.855 68.868 -0.032 0.000 0.870 279 T HN 0.464 nan 8.240 nan 0.000 0.445 280 G N 0.367 109.161 108.800 -0.010 0.000 2.205 280 G HA2 0.088 4.048 3.960 0.001 0.000 0.180 280 G HA3 0.088 4.048 3.960 0.001 0.000 0.180 280 G C 0.172 175.065 174.900 -0.011 0.000 1.004 280 G CA 0.223 45.319 45.100 -0.006 0.000 0.670 280 G HN 1.696 nan 8.290 nan 0.000 0.496 281 S N -1.547 114.145 115.700 -0.012 0.000 2.622 281 S HA 0.862 5.333 4.470 0.001 0.000 0.275 281 S C 0.230 174.821 174.600 -0.014 0.000 1.112 281 S CA 0.725 58.915 58.200 -0.017 0.000 0.837 281 S CB 1.569 64.747 63.200 -0.036 0.000 1.082 281 S HN 2.590 nan 8.310 nan 0.000 0.456 282 G N 0.471 109.263 108.800 -0.013 0.000 2.655 282 G HA2 0.155 4.116 3.960 0.001 0.000 0.680 282 G HA3 0.155 4.116 3.960 0.001 0.000 0.680 282 G C -1.198 173.713 174.900 0.019 0.000 1.302 282 G CA -0.539 44.557 45.100 -0.008 0.000 0.872 282 G HN 1.252 nan 8.290 nan 0.000 0.540 283 I N 0.666 121.248 120.570 0.021 0.000 2.352 283 I HA 0.335 4.506 4.170 0.001 0.000 0.290 283 I C 0.946 177.087 176.117 0.041 0.000 1.036 283 I CA -0.728 60.599 61.300 0.044 0.000 1.336 283 I CB 0.821 38.843 38.000 0.037 0.000 1.407 283 I HN 0.358 nan 8.210 nan 0.000 0.497 284 V N 9.825 129.774 119.914 0.057 0.000 2.368 284 V HA 0.224 4.344 4.120 0.001 0.000 0.266 284 V C -1.791 174.344 176.094 0.069 0.000 1.045 284 V CA -1.269 61.060 62.300 0.048 0.000 0.899 284 V CB 0.848 32.695 31.823 0.039 0.000 1.006 284 V HN 0.613 nan 8.190 nan 0.000 0.470 285 P HA 0.337 nan 4.420 nan 0.000 0.276 285 P C -2.711 174.626 177.300 0.062 0.000 1.244 285 P CA -2.046 61.089 63.100 0.059 0.000 0.801 285 P CB 0.344 32.063 31.700 0.031 0.000 1.006 286 P HA 0.114 nan 4.420 nan 0.000 0.268 286 P C -0.618 176.701 177.300 0.032 0.000 1.205 286 P CA 0.659 63.797 63.100 0.062 0.000 0.771 286 P CB 0.406 32.157 31.700 0.085 0.000 0.858 287 D N 1.582 121.993 120.400 0.018 0.000 2.602 287 D HA 0.328 4.968 4.640 0.001 0.000 0.245 287 D C 0.751 177.050 176.300 -0.001 0.000 1.325 287 D CA -0.725 53.280 54.000 0.007 0.000 0.952 287 D CB 1.770 42.572 40.800 0.005 0.000 1.317 287 D HN 0.205 nan 8.370 nan 0.000 0.577 288 A N 2.675 125.494 122.820 -0.002 0.000 1.972 288 A HA 0.060 4.380 4.320 0.001 0.000 0.219 288 A C 1.802 179.376 177.584 -0.016 0.000 1.169 288 A CA 1.591 53.624 52.037 -0.007 0.000 0.635 288 A CB -0.347 18.650 19.000 -0.005 0.000 0.810 288 A HN 0.574 nan 8.150 nan 0.000 0.446 289 G N -1.458 107.333 108.800 -0.016 0.000 3.026 289 G HA2 0.279 4.239 3.960 0.001 0.000 0.208 289 G HA3 0.279 4.239 3.960 0.001 0.000 0.208 289 G C 0.479 175.360 174.900 -0.032 0.000 1.169 289 G CA -0.045 45.041 45.100 -0.023 0.000 0.788 289 G HN 0.548 nan 8.290 nan 0.000 0.533 290 Q N 0.114 119.894 119.800 -0.033 0.000 2.394 290 Q HA 0.351 4.692 4.340 0.001 0.000 0.273 290 Q C -2.403 173.563 176.000 -0.056 0.000 1.089 290 Q CA -2.003 53.772 55.803 -0.047 0.000 0.812 290 Q CB 3.062 31.778 28.738 -0.035 0.000 1.353 290 Q HN 0.059 nan 8.270 nan 0.000 0.438 291 P HA 0.251 nan 4.420 nan 0.000 0.274 291 P C -0.131 177.119 177.300 -0.082 0.000 1.256 291 P CA 0.242 63.289 63.100 -0.089 0.000 0.795 291 P CB 0.459 32.083 31.700 -0.126 0.000 1.038 292 G N -0.687 108.069 108.800 -0.075 0.000 2.733 292 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 292 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 292 G C -0.543 174.313 174.900 -0.073 0.000 1.373 292 G CA -0.645 44.413 45.100 -0.069 0.000 0.838 292 G HN 0.534 nan 8.290 nan 0.000 0.588 293 L N -0.491 120.670 121.223 -0.103 0.000 2.479 293 L HA 0.620 4.961 4.340 0.001 0.000 0.248 293 L C 1.023 177.780 176.870 -0.188 0.000 1.205 293 L CA -0.823 53.922 54.840 -0.157 0.000 0.817 293 L CB 0.785 42.704 42.059 -0.233 0.000 1.162 293 L HN 0.506 nan 8.230 nan 0.000 0.486 294 V N -0.170 119.608 119.914 -0.227 0.000 2.680 294 V HA 0.382 4.502 4.120 0.001 0.000 0.309 294 V C 0.600 176.546 176.094 -0.245 0.000 1.052 294 V CA -0.191 62.019 62.300 -0.150 0.000 0.908 294 V CB 1.800 33.612 31.823 -0.018 0.000 1.001 294 V HN 0.888 nan 8.190 nan 0.000 0.431 295 A N 2.645 125.394 122.820 -0.118 0.000 2.218 295 A HA 0.160 4.481 4.320 0.001 0.000 0.209 295 A C 1.076 178.810 177.584 0.250 0.000 1.168 295 A CA 0.933 52.972 52.037 0.003 0.000 0.804 295 A CB -0.484 18.561 19.000 0.073 0.000 0.834 295 A HN 1.101 nan 8.150 nan 0.000 0.482 296 D N -0.819 119.715 120.400 0.225 0.000 3.528 296 D HA -0.246 4.394 4.640 0.001 0.000 0.163 296 D C 1.000 177.418 176.300 0.197 0.000 1.069 296 D CA 2.483 56.656 54.000 0.288 0.000 1.082 296 D CB -1.172 39.881 40.800 0.421 0.000 0.538 296 D HN 0.638 nan 8.370 nan 0.000 0.579 297 S N 0.143 115.961 115.700 0.197 0.000 2.597 297 S HA 0.370 4.841 4.470 0.001 0.000 0.224 297 S C 0.867 175.549 174.600 0.136 0.000 0.955 297 S CA -0.373 57.911 58.200 0.141 0.000 0.933 297 S CB -0.112 63.166 63.200 0.129 0.000 0.788 297 S HN 0.327 nan 8.310 nan 0.000 0.488 298 L N 3.315 124.636 121.223 0.163 0.000 2.349 298 L HA 0.346 4.687 4.340 0.001 0.000 0.275 298 L C 0.941 177.869 176.870 0.098 0.000 1.115 298 L CA -0.451 54.457 54.840 0.113 0.000 0.820 298 L CB 1.068 43.230 42.059 0.171 0.000 1.135 298 L HN 0.371 nan 8.230 nan 0.000 0.445 299 S N 2.872 118.601 115.700 0.049 0.000 2.589 299 S HA 0.221 4.692 4.470 0.001 0.000 0.265 299 S C -1.829 172.816 174.600 0.074 0.000 1.342 299 S CA -1.017 57.212 58.200 0.048 0.000 1.005 299 S CB 0.767 63.985 63.200 0.029 0.000 0.909 299 S HN 0.417 nan 8.310 nan 0.000 0.555 300 P HA -0.143 nan 4.420 nan 0.000 0.215 300 P C 1.710 179.071 177.300 0.102 0.000 1.163 300 P CA 2.268 65.418 63.100 0.084 0.000 0.894 300 P CB -0.354 31.392 31.700 0.076 0.000 0.791 301 A N 0.025 122.895 122.820 0.084 0.000 1.865 301 A HA -0.259 4.062 4.320 0.001 0.000 0.217 301 A C 2.083 179.732 177.584 0.108 0.000 1.191 301 A CA 2.183 54.273 52.037 0.087 0.000 0.623 301 A CB -1.264 17.778 19.000 0.071 0.000 0.826 301 A HN 0.166 nan 8.150 nan 0.000 0.444 302 K N 0.041 120.492 120.400 0.085 0.000 2.283 302 K HA -0.037 4.283 4.320 0.001 0.000 0.202 302 K C 2.238 178.947 176.600 0.182 0.000 1.048 302 K CA 1.207 57.560 56.287 0.110 0.000 0.948 302 K CB -0.136 32.252 32.500 -0.187 0.000 0.742 302 K HN 0.432 nan 8.250 nan 0.000 0.458 303 S N 0.954 116.768 115.700 0.189 0.000 2.368 303 S HA -0.108 4.363 4.470 0.001 0.000 0.224 303 S C 1.866 176.623 174.600 0.262 0.000 1.029 303 S CA 0.811 59.205 58.200 0.323 0.000 0.988 303 S CB -0.109 63.317 63.200 0.377 0.000 0.838 303 S HN 0.301 nan 8.310 nan 0.000 0.462 304 R N 0.926 121.535 120.500 0.182 0.000 2.096 304 R HA -0.123 4.217 4.340 0.001 0.000 0.240 304 R C 2.016 178.371 176.300 0.090 0.000 1.139 304 R CA 1.566 57.748 56.100 0.137 0.000 0.952 304 R CB -0.419 29.949 30.300 0.113 0.000 0.854 304 R HN 0.289 nan 8.270 nan 0.000 0.436 305 I N 0.885 121.510 120.570 0.092 0.000 2.163 305 I HA -0.286 3.885 4.170 0.001 0.000 0.243 305 I C 2.380 178.372 176.117 -0.209 0.000 1.085 305 I CA 1.100 62.407 61.300 0.012 0.000 1.347 305 I CB -1.158 36.908 38.000 0.110 0.000 1.044 305 I HN 0.297 nan 8.210 nan 0.000 0.408 306 L N 0.299 121.407 121.223 -0.193 0.000 2.109 306 L HA -0.117 4.223 4.340 0.001 0.000 0.207 306 L C 2.235 178.857 176.870 -0.414 0.000 1.086 306 L CA 1.429 55.962 54.840 -0.512 0.000 0.760 306 L CB -0.865 40.816 42.059 -0.630 0.000 0.910 306 L HN 0.104 nan 8.230 nan 0.000 0.437 307 L N -0.594 120.600 121.223 -0.049 0.000 1.994 307 L HA -0.220 4.121 4.340 0.001 0.000 0.208 307 L C 2.561 179.427 176.870 -0.007 0.000 1.071 307 L CA 2.275 57.198 54.840 0.139 0.000 0.745 307 L CB -0.779 41.450 42.059 0.284 0.000 0.892 307 L HN 0.416 nan 8.230 nan 0.000 0.431 308 M N -1.192 118.388 119.600 -0.035 0.000 2.113 308 M HA -0.334 4.147 4.480 0.001 0.000 0.255 308 M C 2.131 178.347 176.300 -0.141 0.000 1.073 308 M CA 2.399 57.668 55.300 -0.052 0.000 1.091 308 M CB -0.264 32.323 32.600 -0.023 0.000 1.309 308 M HN 0.363 nan 8.290 nan 0.000 0.407 309 L N -0.724 120.289 121.223 -0.350 0.000 2.109 309 L HA -0.094 4.247 4.340 0.001 0.000 0.207 309 L C 2.679 179.349 176.870 -0.333 0.000 1.086 309 L CA 0.917 55.466 54.840 -0.486 0.000 0.760 309 L CB -0.947 40.518 42.059 -0.991 0.000 0.910 309 L HN 0.398 nan 8.230 nan 0.000 0.437 310 A N 0.202 122.821 122.820 -0.335 0.000 1.978 310 A HA -0.149 4.172 4.320 0.001 0.000 0.220 310 A C 2.174 179.851 177.584 0.155 0.000 1.170 310 A CA 1.416 53.502 52.037 0.082 0.000 0.636 310 A CB -0.695 18.449 19.000 0.240 0.000 0.810 310 A HN 0.403 nan 8.150 nan 0.000 0.448 311 L N 0.175 121.439 121.223 0.068 0.000 2.610 311 L HA -0.054 4.287 4.340 0.001 0.000 0.232 311 L C 2.523 179.428 176.870 0.057 0.000 1.149 311 L CA 1.197 56.081 54.840 0.074 0.000 0.872 311 L CB -0.346 41.750 42.059 0.060 0.000 0.992 311 L HN 0.655 nan 8.230 nan 0.000 0.447 312 T N -4.552 110.028 114.554 0.042 0.000 3.054 312 T HA -0.022 4.328 4.350 0.001 0.000 0.259 312 T C 1.784 176.522 174.700 0.063 0.000 1.092 312 T CA 0.367 62.492 62.100 0.041 0.000 1.121 312 T CB 0.181 69.061 68.868 0.019 0.000 0.912 312 T HN 0.203 nan 8.240 nan 0.000 0.489 313 K N -0.059 120.403 120.400 0.103 0.000 2.262 313 K HA 0.264 4.585 4.320 0.001 0.000 0.200 313 K C 0.609 177.278 176.600 0.114 0.000 1.058 313 K CA 0.488 56.842 56.287 0.111 0.000 0.974 313 K CB 0.624 33.212 32.500 0.147 0.000 0.910 313 K HN 0.259 nan 8.250 nan 0.000 0.484 314 T N -1.972 112.668 114.554 0.144 0.000 2.802 314 T HA 0.140 4.490 4.350 0.001 0.000 0.311 314 T C -0.633 174.127 174.700 0.101 0.000 1.405 314 T CA -0.459 61.709 62.100 0.113 0.000 1.016 314 T CB 2.007 70.946 68.868 0.118 0.000 1.352 314 T HN -0.115 nan 8.240 nan 0.000 0.498 315 T N 1.743 116.337 114.554 0.067 0.000 3.091 315 T HA 0.275 4.625 4.350 0.001 0.000 0.277 315 T C 0.114 174.837 174.700 0.038 0.000 0.996 315 T CA -0.264 61.869 62.100 0.056 0.000 0.897 315 T CB -0.285 68.610 68.868 0.044 0.000 1.109 315 T HN 0.425 nan 8.240 nan 0.000 0.534 316 N N 2.774 121.490 118.700 0.027 0.000 2.399 316 N HA 0.178 4.919 4.740 0.001 0.000 0.259 316 N C -1.882 173.622 175.510 -0.011 0.000 1.160 316 N CA -1.840 51.212 53.050 0.002 0.000 0.946 316 N CB 1.759 40.238 38.487 -0.013 0.000 1.156 316 N HN 0.066 nan 8.380 nan 0.000 0.489 317 P HA -0.199 nan 4.420 nan 0.000 0.217 317 P C 0.795 178.075 177.300 -0.032 0.000 1.158 317 P CA 1.801 64.893 63.100 -0.014 0.000 0.887 317 P CB 0.185 31.876 31.700 -0.015 0.000 0.792 318 A N -1.037 121.761 122.820 -0.037 0.000 1.933 318 A HA -0.146 4.174 4.320 0.001 0.000 0.218 318 A C 2.341 179.873 177.584 -0.086 0.000 1.175 318 A CA 1.844 53.855 52.037 -0.044 0.000 0.628 318 A CB -1.566 17.415 19.000 -0.031 0.000 0.814 318 A HN 0.072 nan 8.150 nan 0.000 0.444 319 V N -0.041 119.793 119.914 -0.133 0.000 2.379 319 V HA -0.190 3.930 4.120 0.001 0.000 0.245 319 V C 2.376 178.169 176.094 -0.502 0.000 1.044 319 V CA 1.714 63.838 62.300 -0.292 0.000 1.036 319 V CB -0.600 31.070 31.823 -0.255 0.000 0.664 319 V HN 0.555 nan 8.190 nan 0.000 0.453 320 I N -0.143 120.292 120.570 -0.226 0.000 2.226 320 I HA -0.275 3.896 4.170 0.001 0.000 0.245 320 I C 2.650 178.848 176.117 0.135 0.000 1.100 320 I CA 1.482 62.787 61.300 0.010 0.000 1.374 320 I CB -0.341 37.766 38.000 0.178 0.000 1.057 320 I HN 0.319 nan 8.210 nan 0.000 0.413 321 Q N 1.245 121.053 119.800 0.013 0.000 2.096 321 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 321 Q C 1.608 177.585 176.000 -0.039 0.000 0.982 321 Q CA 1.999 57.780 55.803 -0.037 0.000 0.850 321 Q CB -0.271 28.414 28.738 -0.089 0.000 0.901 321 Q HN 0.410 nan 8.270 nan 0.000 0.422 322 D N -1.092 119.291 120.400 -0.028 0.000 2.123 322 D HA -0.187 4.454 4.640 0.001 0.000 0.196 322 D C 1.622 178.058 176.300 0.226 0.000 0.992 322 D CA 1.384 55.419 54.000 0.059 0.000 0.833 322 D CB -0.395 40.386 40.800 -0.031 0.000 0.954 322 D HN 0.478 nan 8.370 nan 0.000 0.455 323 Y N -0.838 119.595 120.300 0.223 0.000 2.151 323 Y HA -0.235 4.316 4.550 0.001 0.000 0.284 323 Y C 2.179 178.219 175.900 0.234 0.000 1.166 323 Y CA 0.308 58.555 58.100 0.246 0.000 1.163 323 Y CB -0.297 38.212 38.460 0.082 0.000 0.974 323 Y HN -0.034 nan 8.280 nan 0.000 0.511 324 F N -1.274 118.819 119.950 0.238 0.000 2.325 324 F HA -0.168 4.360 4.527 0.001 0.000 0.299 324 F C 2.042 177.953 175.800 0.184 0.000 1.090 324 F CA 1.112 59.200 58.000 0.147 0.000 1.392 324 F CB -0.242 38.754 39.000 -0.006 0.000 1.053 324 F HN 0.173 nan 8.300 nan 0.000 0.521 325 H N -1.576 117.708 119.070 0.357 0.000 2.548 325 H HA 0.336 4.892 4.556 0.001 0.000 0.265 325 H C 1.839 177.294 175.328 0.212 0.000 0.969 325 H CA 0.710 56.903 56.048 0.242 0.000 1.155 325 H CB -0.020 29.848 29.762 0.177 0.000 1.394 325 H HN 0.257 nan 8.280 nan 0.000 0.570 326 A N -0.818 122.226 122.820 0.374 0.000 2.127 326 A HA 0.197 4.518 4.320 0.001 0.000 0.204 326 A C 0.128 177.789 177.584 0.130 0.000 1.243 326 A CA -0.020 52.160 52.037 0.240 0.000 0.887 326 A CB 0.379 19.526 19.000 0.245 0.000 0.933 326 A HN 0.103 nan 8.150 nan 0.000 0.479 327 Y N 0.000 120.401 120.300 0.168 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.189 58.100 0.148 0.000 1.940 327 Y CB 0.000 38.537 38.460 0.128 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758