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 2odf_1_H DATA FIRST_RESID 6 DATA SEQUENCE RFFTEAEGKA VGVENAAAKG DVLLVCEHAS ATIPQKYGTL GLSADVLSSH DATA SEQUENCE AAWDPGALAV ARLLSEKFHA TLVYQRFSRL VYDCNRPPES PSAMPVKSEI DATA SEQUENCE YDIPGNFDLD EAERFARTSA LYVPFHDRVS EIIAERQAAG RKVVVVTIHS DATA SEQUENCE FTPVYHGRFR EVEIGILHDN DSRLADAMLA GAEGASLTVR RNDPYGPEDG DATA SEQUENCE VTHTLRLHAL PDGLLNVMIE IRNDLIANEG EQAAIAGFLH ELMGKALSSI DATA SEQUENCE E 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.277 176.300 -0.038 0.000 0.893 6 R CA 0.000 56.114 56.100 0.023 0.000 0.921 6 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 7 F N 0.687 120.507 119.950 -0.217 0.000 2.134 7 F HA 0.245 4.773 4.527 0.002 0.000 0.299 7 F C 0.008 175.472 175.800 -0.560 0.000 1.097 7 F CA 1.377 59.097 58.000 -0.467 0.000 1.264 7 F CB 0.277 38.859 39.000 -0.696 0.000 1.001 7 F HN -0.074 nan 8.300 nan 0.000 0.479 8 F N -0.090 119.932 119.950 0.121 0.000 2.492 8 F HA 0.336 4.864 4.527 0.002 0.000 0.327 8 F C 0.642 176.456 175.800 0.023 0.000 1.079 8 F CA -1.361 56.663 58.000 0.039 0.000 0.967 8 F CB 0.761 39.819 39.000 0.098 0.000 1.169 8 F HN -0.287 nan 8.300 nan 0.000 0.472 9 T N -2.147 112.542 114.554 0.226 0.000 2.882 9 T HA 0.181 4.532 4.350 0.002 0.000 0.287 9 T C 1.085 175.877 174.700 0.153 0.000 1.014 9 T CA -0.517 61.667 62.100 0.140 0.000 1.049 9 T CB 1.158 70.085 68.868 0.098 0.000 1.001 9 T HN 0.797 nan 8.240 nan 0.000 0.525 10 E N 1.043 121.304 120.200 0.102 0.000 2.086 10 E HA -0.255 4.096 4.350 0.002 0.000 0.200 10 E C 2.345 178.990 176.600 0.076 0.000 1.012 10 E CA 1.563 58.012 56.400 0.081 0.000 0.812 10 E CB -0.600 29.133 29.700 0.056 0.000 0.743 10 E HN 0.841 nan 8.360 nan 0.000 0.453 11 A N 0.649 123.514 122.820 0.074 0.000 1.933 11 A HA -0.239 4.082 4.320 0.002 0.000 0.218 11 A C 1.925 179.559 177.584 0.084 0.000 1.175 11 A CA 1.723 53.799 52.037 0.065 0.000 0.628 11 A CB -0.501 18.534 19.000 0.058 0.000 0.814 11 A HN 0.331 nan 8.150 nan 0.000 0.444 12 E N -1.249 119.033 120.200 0.138 0.000 2.150 12 E HA 0.215 4.566 4.350 0.002 0.000 0.193 12 E C 1.339 178.029 176.600 0.151 0.000 0.985 12 E CA 0.439 56.968 56.400 0.216 0.000 0.814 12 E CB -0.171 29.758 29.700 0.381 0.000 0.752 12 E HN 0.747 nan 8.360 nan 0.000 0.466 13 G N 0.699 109.537 108.800 0.064 0.000 2.499 13 G HA2 -0.264 3.697 3.960 0.002 0.000 0.232 13 G HA3 -0.264 3.697 3.960 0.002 0.000 0.232 13 G C -0.699 174.099 174.900 -0.171 0.000 1.251 13 G CA -0.166 44.917 45.100 -0.028 0.000 0.917 13 G HN 0.133 nan 8.290 nan 0.000 0.580 14 K N 0.141 120.429 120.400 -0.187 0.000 2.238 14 K HA 0.721 5.042 4.320 0.002 0.000 0.239 14 K C 1.318 177.797 176.600 -0.202 0.000 0.987 14 K CA -0.306 55.821 56.287 -0.267 0.000 0.857 14 K CB 1.888 34.310 32.500 -0.130 0.000 1.154 14 K HN 0.847 nan 8.250 nan 0.000 0.439 15 A N 1.074 123.790 122.820 -0.174 0.000 1.930 15 A HA -0.013 4.308 4.320 0.002 0.000 0.217 15 A C 0.714 178.338 177.584 0.067 0.000 1.175 15 A CA 1.060 53.182 52.037 0.141 0.000 0.627 15 A CB -0.013 19.126 19.000 0.232 0.000 0.815 15 A HN 0.317 nan 8.150 nan 0.000 0.443 16 V N -0.058 119.835 119.914 -0.036 0.000 2.398 16 V HA 0.593 4.714 4.120 0.002 0.000 0.286 16 V C 0.495 176.421 176.094 -0.280 0.000 1.026 16 V CA -0.338 61.907 62.300 -0.092 0.000 0.868 16 V CB 1.041 32.832 31.823 -0.054 0.000 0.982 16 V HN 0.376 nan 8.190 nan 0.000 0.443 17 G N 3.236 111.676 108.800 -0.601 0.000 2.356 17 G HA2 0.605 4.566 3.960 0.002 0.000 0.322 17 G HA3 0.605 4.566 3.960 0.002 0.000 0.322 17 G C -1.012 173.576 174.900 -0.521 0.000 1.125 17 G CA -0.412 44.173 45.100 -0.858 0.000 0.885 17 G HN 0.572 nan 8.290 nan 0.000 0.467 18 V N 2.416 122.223 119.914 -0.179 0.000 2.483 18 V HA 0.405 4.526 4.120 0.002 0.000 0.297 18 V C -0.336 175.804 176.094 0.077 0.000 1.027 18 V CA -0.783 61.500 62.300 -0.027 0.000 0.855 18 V CB 1.660 33.445 31.823 -0.063 0.000 0.995 18 V HN 0.825 nan 8.190 nan 0.000 0.424 19 E N 2.968 123.254 120.200 0.144 0.000 2.183 19 E HA 0.470 4.821 4.350 0.002 0.000 0.271 19 E C -0.259 176.380 176.600 0.065 0.000 0.919 19 E CA -0.666 55.801 56.400 0.111 0.000 0.781 19 E CB 1.207 30.986 29.700 0.131 0.000 1.140 19 E HN 0.789 nan 8.360 nan 0.000 0.402 20 N N 1.578 120.307 118.700 0.047 0.000 2.738 20 N HA -0.286 4.455 4.740 0.002 0.000 0.249 20 N C 0.636 176.164 175.510 0.030 0.000 1.047 20 N CA 0.163 53.238 53.050 0.041 0.000 0.707 20 N CB -0.585 37.932 38.487 0.050 0.000 0.937 20 N HN 0.628 nan 8.380 nan 0.000 0.545 21 A N 0.292 123.123 122.820 0.017 0.000 1.927 21 A HA -0.045 4.276 4.320 0.002 0.000 0.220 21 A C 2.003 179.587 177.584 0.000 0.000 1.185 21 A CA 2.003 54.040 52.037 -0.001 0.000 0.639 21 A CB -0.288 18.707 19.000 -0.010 0.000 0.820 21 A HN 0.683 nan 8.150 nan 0.000 0.451 22 A N -1.044 121.781 122.820 0.009 0.000 2.684 22 A HA 0.662 4.984 4.320 0.002 0.000 0.288 22 A C 0.849 178.446 177.584 0.022 0.000 1.337 22 A CA 0.424 52.467 52.037 0.009 0.000 0.946 22 A CB -1.078 17.927 19.000 0.007 0.000 1.093 22 A HN 1.015 nan 8.150 nan 0.000 0.543 23 A N 0.153 122.993 122.820 0.033 0.000 2.466 23 A HA 0.323 4.644 4.320 0.002 0.000 0.238 23 A C 1.070 178.682 177.584 0.046 0.000 1.074 23 A CA 0.059 52.131 52.037 0.058 0.000 0.774 23 A CB 0.229 19.277 19.000 0.080 0.000 1.015 23 A HN 0.489 nan 8.150 nan 0.000 0.498 24 K N 1.443 121.874 120.400 0.052 0.000 2.418 24 K HA 0.016 4.337 4.320 0.002 0.000 0.195 24 K C 1.142 177.768 176.600 0.043 0.000 1.035 24 K CA 0.564 56.868 56.287 0.028 0.000 1.003 24 K CB 0.023 32.521 32.500 -0.003 0.000 0.793 24 K HN 0.820 nan 8.250 nan 0.000 0.494 25 G N 1.102 109.953 108.800 0.085 0.000 2.483 25 G HA2 -0.056 3.905 3.960 0.002 0.000 0.248 25 G HA3 -0.056 3.905 3.960 0.002 0.000 0.248 25 G C -0.067 174.859 174.900 0.043 0.000 1.248 25 G CA -0.476 44.684 45.100 0.101 0.000 0.838 25 G HN 0.015 nan 8.290 nan 0.000 0.566 26 D N 0.012 120.428 120.400 0.026 0.000 2.219 26 D HA -0.090 4.552 4.640 0.002 0.000 0.205 26 D C 1.477 177.742 176.300 -0.058 0.000 0.970 26 D CA 0.569 54.559 54.000 -0.017 0.000 0.851 26 D CB 0.010 40.797 40.800 -0.022 0.000 0.943 26 D HN 0.114 nan 8.370 nan 0.000 0.488 27 V N 1.603 121.460 119.914 -0.094 0.000 2.583 27 V HA 0.119 4.241 4.120 0.002 0.000 0.287 27 V C -0.001 176.035 176.094 -0.096 0.000 1.051 27 V CA -0.584 61.609 62.300 -0.177 0.000 1.010 27 V CB 1.529 33.093 31.823 -0.432 0.000 0.988 27 V HN -0.016 nan 8.190 nan 0.000 0.478 28 L N 7.004 128.171 121.223 -0.094 0.000 2.316 28 L HA 0.560 4.902 4.340 0.002 0.000 0.280 28 L C -0.605 176.228 176.870 -0.061 0.000 1.006 28 L CA 0.130 54.929 54.840 -0.068 0.000 0.836 28 L CB 1.108 43.121 42.059 -0.077 0.000 1.221 28 L HN 0.507 nan 8.230 nan 0.000 0.418 29 L N 5.626 126.829 121.223 -0.032 0.000 2.312 29 L HA 0.688 5.029 4.340 0.002 0.000 0.281 29 L C -0.625 176.252 176.870 0.011 0.000 1.070 29 L CA -0.648 54.191 54.840 -0.002 0.000 0.805 29 L CB 1.656 43.733 42.059 0.030 0.000 1.174 29 L HN 0.345 nan 8.230 nan 0.000 0.434 30 V N 1.827 121.764 119.914 0.038 0.000 2.760 30 V HA 0.321 4.442 4.120 0.002 0.000 0.309 30 V C -0.904 175.259 176.094 0.115 0.000 1.077 30 V CA -0.610 61.735 62.300 0.075 0.000 0.910 30 V CB 2.059 33.914 31.823 0.055 0.000 1.008 30 V HN 0.872 nan 8.190 nan 0.000 0.424 31 C N 3.918 123.327 119.300 0.182 0.000 2.978 31 C HA 0.456 4.918 4.460 0.002 0.000 0.274 31 C C 1.257 176.301 174.990 0.090 0.000 1.087 31 C CA -0.410 58.653 59.018 0.075 0.000 1.453 31 C CB -0.151 27.633 27.740 0.073 0.000 1.838 31 C HN 1.068 nan 8.230 nan 0.000 0.470 32 E N 0.454 120.604 120.200 -0.084 0.000 2.110 32 E HA -0.140 4.211 4.350 0.002 0.000 0.193 32 E C 0.585 177.122 176.600 -0.105 0.000 0.988 32 E CA 1.456 57.697 56.400 -0.264 0.000 0.804 32 E CB -0.001 29.497 29.700 -0.337 0.000 0.745 32 E HN 0.849 nan 8.360 nan 0.000 0.458 33 H N -0.942 118.107 119.070 -0.035 0.000 2.550 33 H HA 0.423 4.980 4.556 0.001 0.000 0.304 33 H C 1.107 176.506 175.328 0.119 0.000 1.086 33 H CA -0.207 55.873 56.048 0.054 0.000 1.089 33 H CB 0.579 30.370 29.762 0.049 0.000 1.528 33 H HN 0.154 nan 8.280 nan 0.000 0.539 34 A N 0.437 123.395 122.820 0.230 0.000 1.972 34 A HA -0.079 4.243 4.320 0.002 0.000 0.219 34 A C 1.384 179.196 177.584 0.380 0.000 1.169 34 A CA 1.046 53.230 52.037 0.245 0.000 0.635 34 A CB 0.194 19.350 19.000 0.260 0.000 0.810 34 A HN 0.329 nan 8.150 nan 0.000 0.446 35 S N -3.025 112.880 115.700 0.342 0.000 2.536 35 S HA 0.604 5.075 4.470 0.002 0.000 0.287 35 S C 0.350 175.049 174.600 0.164 0.000 1.101 35 S CA -0.005 58.324 58.200 0.216 0.000 0.950 35 S CB 1.828 65.070 63.200 0.070 0.000 1.056 35 S HN 0.762 nan 8.310 nan 0.000 0.481 36 A N 2.653 125.403 122.820 -0.117 0.000 2.238 36 A HA 0.293 4.614 4.320 0.002 0.000 0.210 36 A C 0.841 178.374 177.584 -0.085 0.000 1.179 36 A CA 0.133 52.052 52.037 -0.196 0.000 0.827 36 A CB -0.644 17.933 19.000 -0.705 0.000 0.856 36 A HN 0.760 nan 8.150 nan 0.000 0.488 37 T N 2.432 116.952 114.554 -0.058 0.000 2.866 37 T HA 0.203 4.555 4.350 0.002 0.000 0.293 37 T C 0.045 174.904 174.700 0.265 0.000 1.005 37 T CA 0.580 62.711 62.100 0.051 0.000 1.162 37 T CB 0.203 69.042 68.868 -0.048 0.000 0.968 37 T HN 0.125 nan 8.240 nan 0.000 0.530 38 I N 5.765 126.471 120.570 0.227 0.000 2.336 38 I HA 0.320 4.491 4.170 0.002 0.000 0.292 38 I C -2.006 174.299 176.117 0.313 0.000 0.991 38 I CA -3.656 57.795 61.300 0.251 0.000 1.227 38 I CB 0.583 38.666 38.000 0.138 0.000 1.366 38 I HN 0.351 nan 8.210 nan 0.000 0.466 39 P HA 0.056 nan 4.420 nan 0.000 0.266 39 P C 0.775 178.125 177.300 0.083 0.000 1.195 39 P CA -0.122 63.088 63.100 0.184 0.000 0.768 39 P CB 0.663 32.330 31.700 -0.056 0.000 0.838 40 Q N 3.855 123.680 119.800 0.041 0.000 2.173 40 Q HA -0.288 4.054 4.340 0.002 0.000 0.208 40 Q C 1.688 177.612 176.000 -0.126 0.000 0.989 40 Q CA 2.297 58.090 55.803 -0.016 0.000 0.872 40 Q CB -0.223 28.511 28.738 -0.007 0.000 0.909 40 Q HN 0.463 nan 8.270 nan 0.000 0.420 41 K N -1.220 118.998 120.400 -0.303 0.000 2.209 41 K HA -0.187 4.135 4.320 0.002 0.000 0.204 41 K C 0.814 177.096 176.600 -0.531 0.000 1.048 41 K CA 1.585 57.572 56.287 -0.501 0.000 0.940 41 K CB -0.237 31.781 32.500 -0.803 0.000 0.729 41 K HN 0.325 nan 8.250 nan 0.000 0.451 42 Y N 1.065 121.271 120.300 -0.155 0.000 2.457 42 Y HA 0.233 4.784 4.550 0.002 0.000 0.263 42 Y C 1.831 177.699 175.900 -0.054 0.000 1.164 42 Y CA 0.089 58.127 58.100 -0.104 0.000 1.274 42 Y CB 0.239 38.637 38.460 -0.103 0.000 1.097 42 Y HN 0.373 nan 8.280 nan 0.000 0.523 43 G N 1.148 109.977 108.800 0.049 0.000 2.672 43 G HA2 -0.474 3.487 3.960 0.002 0.000 0.332 43 G HA3 -0.474 3.487 3.960 0.002 0.000 0.332 43 G C 1.314 176.246 174.900 0.052 0.000 1.213 43 G CA 1.829 46.949 45.100 0.034 0.000 0.980 43 G HN 0.456 nan 8.290 nan 0.000 0.548 44 T N -1.291 113.288 114.554 0.041 0.000 3.044 44 T HA 0.569 4.921 4.350 0.002 0.000 0.260 44 T C 1.373 176.091 174.700 0.030 0.000 1.019 44 T CA 0.832 62.948 62.100 0.027 0.000 0.921 44 T CB 0.202 69.075 68.868 0.008 0.000 1.053 44 T HN 1.564 nan 8.240 nan 0.000 0.533 45 L N 0.986 122.243 121.223 0.056 0.000 3.976 45 L HA -0.237 4.104 4.340 0.002 0.000 0.418 45 L C 1.428 178.319 176.870 0.035 0.000 1.177 45 L CA 0.471 55.342 54.840 0.052 0.000 0.968 45 L CB -2.240 39.833 42.059 0.023 0.000 1.933 45 L HN 0.701 nan 8.230 nan 0.000 0.976 46 G N -0.668 108.148 108.800 0.028 0.000 2.225 46 G HA2 -0.306 3.656 3.960 0.002 0.000 0.267 46 G HA3 -0.306 3.656 3.960 0.002 0.000 0.267 46 G C 0.145 175.048 174.900 0.005 0.000 1.024 46 G CA 0.832 45.941 45.100 0.015 0.000 0.784 46 G HN 0.391 nan 8.290 nan 0.000 0.507 47 L N 0.158 121.378 121.223 -0.005 0.000 2.331 47 L HA 0.722 5.063 4.340 0.002 0.000 0.268 47 L C 1.238 178.083 176.870 -0.042 0.000 1.015 47 L CA -0.458 54.364 54.840 -0.029 0.000 0.807 47 L CB 1.657 43.687 42.059 -0.049 0.000 1.293 47 L HN 0.335 nan 8.230 nan 0.000 0.451 48 S N -0.165 115.492 115.700 -0.072 0.000 2.632 48 S HA 0.404 4.875 4.470 0.002 0.000 0.271 48 S C 0.941 175.495 174.600 -0.076 0.000 1.260 48 S CA -0.145 58.015 58.200 -0.067 0.000 1.010 48 S CB 1.560 64.717 63.200 -0.071 0.000 0.965 48 S HN 0.700 nan 8.310 nan 0.000 0.534 49 A N 1.112 123.899 122.820 -0.054 0.000 1.986 49 A HA -0.128 4.193 4.320 0.002 0.000 0.220 49 A C 1.672 179.218 177.584 -0.063 0.000 1.171 49 A CA 2.069 54.076 52.037 -0.051 0.000 0.640 49 A CB -1.235 17.745 19.000 -0.034 0.000 0.811 49 A HN 0.891 nan 8.150 nan 0.000 0.451 50 D N -0.712 119.644 120.400 -0.073 0.000 2.117 50 D HA -0.077 4.565 4.640 0.002 0.000 0.198 50 D C 2.003 178.217 176.300 -0.142 0.000 0.982 50 D CA 1.323 55.274 54.000 -0.081 0.000 0.828 50 D CB -0.177 40.582 40.800 -0.070 0.000 0.967 50 D HN 0.199 nan 8.370 nan 0.000 0.464 51 V N 0.535 120.305 119.914 -0.241 0.000 2.307 51 V HA -0.174 3.947 4.120 0.002 0.000 0.245 51 V C 2.472 178.458 176.094 -0.179 0.000 1.045 51 V CA 1.074 63.168 62.300 -0.343 0.000 1.024 51 V CB -0.432 31.106 31.823 -0.475 0.000 0.651 51 V HN 0.240 nan 8.190 nan 0.000 0.449 52 L N 0.903 122.051 121.223 -0.125 0.000 2.191 52 L HA -0.118 4.223 4.340 0.002 0.000 0.212 52 L C 2.117 178.939 176.870 -0.080 0.000 1.103 52 L CA 1.698 56.488 54.840 -0.083 0.000 0.769 52 L CB -0.428 41.590 42.059 -0.067 0.000 0.908 52 L HN 0.539 nan 8.230 nan 0.000 0.438 53 S N -2.399 113.264 115.700 -0.062 0.000 2.572 53 S HA 0.123 4.594 4.470 0.002 0.000 0.228 53 S C 0.744 175.402 174.600 0.096 0.000 0.963 53 S CA -0.270 57.912 58.200 -0.031 0.000 0.939 53 S CB -0.081 63.103 63.200 -0.026 0.000 0.804 53 S HN 0.364 nan 8.310 nan 0.000 0.480 54 S N 1.714 117.457 115.700 0.072 0.000 2.694 54 S HA 0.265 4.736 4.470 0.002 0.000 0.278 54 S C 1.118 175.861 174.600 0.238 0.000 1.152 54 S CA -0.435 57.830 58.200 0.108 0.000 1.010 54 S CB -0.023 63.118 63.200 -0.098 0.000 1.104 54 S HN 0.570 nan 8.310 nan 0.000 0.547 55 H N -0.795 118.397 119.070 0.204 0.000 2.563 55 H HA 0.180 4.738 4.556 0.003 0.000 0.272 55 H C 1.488 176.905 175.328 0.149 0.000 1.005 55 H CA 0.752 56.886 56.048 0.142 0.000 1.171 55 H CB -0.590 29.216 29.762 0.074 0.000 1.351 55 H HN 0.664 nan 8.280 nan 0.000 0.602 56 A N 1.053 123.714 122.820 -0.264 0.000 2.066 56 A HA 0.264 4.585 4.320 0.002 0.000 0.218 56 A C 2.432 180.028 177.584 0.020 0.000 1.157 56 A CA 0.918 52.882 52.037 -0.123 0.000 0.670 56 A CB -0.350 18.556 19.000 -0.157 0.000 0.804 56 A HN 0.566 nan 8.150 nan 0.000 0.453 57 A N -1.686 121.210 122.820 0.127 0.000 2.252 57 A HA 0.489 4.810 4.320 0.002 0.000 0.213 57 A C 0.440 178.219 177.584 0.324 0.000 1.188 57 A CA 0.649 52.779 52.037 0.155 0.000 0.863 57 A CB 0.027 19.071 19.000 0.074 0.000 0.893 57 A HN 1.129 nan 8.150 nan 0.000 0.495 58 W N -2.210 119.094 121.300 0.008 0.000 2.882 58 W HA 0.466 5.128 4.660 0.003 0.000 0.382 58 W C -2.788 173.789 176.519 0.096 0.000 1.143 58 W CA -1.411 55.965 57.345 0.051 0.000 1.155 58 W CB -0.395 29.101 29.460 0.060 0.000 1.466 58 W HN -0.095 nan 8.180 nan 0.000 0.570 59 D N 2.684 122.967 120.400 -0.195 0.000 2.485 59 D HA 0.423 5.064 4.640 0.002 0.000 0.229 59 D C -2.354 173.392 176.300 -0.923 0.000 1.101 59 D CA -1.430 52.350 54.000 -0.367 0.000 0.906 59 D CB 1.149 41.921 40.800 -0.046 0.000 1.019 59 D HN -0.239 nan 8.370 nan 0.000 0.516 60 P HA 0.119 nan 4.420 nan 0.000 0.261 60 P C 1.086 178.021 177.300 -0.608 0.000 1.183 60 P CA 0.476 62.759 63.100 -1.362 0.000 0.761 60 P CB 0.818 32.124 31.700 -0.656 0.000 0.785 61 G N 2.908 111.444 108.800 -0.440 0.000 2.225 61 G HA2 -0.348 3.613 3.960 0.002 0.000 0.254 61 G HA3 -0.348 3.613 3.960 0.002 0.000 0.254 61 G C 1.156 175.976 174.900 -0.133 0.000 0.988 61 G CA 0.463 45.454 45.100 -0.182 0.000 0.625 61 G HN 0.653 nan 8.290 nan 0.000 0.527 62 A N -0.167 122.549 122.820 -0.174 0.000 1.872 62 A HA 0.391 4.712 4.320 0.002 0.000 0.214 62 A C 2.349 179.903 177.584 -0.050 0.000 1.187 62 A CA 2.227 54.212 52.037 -0.086 0.000 0.614 62 A CB -0.356 18.592 19.000 -0.087 0.000 0.826 62 A HN 1.253 nan 8.150 nan 0.000 0.442 63 L N -0.045 121.152 121.223 -0.043 0.000 2.046 63 L HA -0.059 4.282 4.340 0.002 0.000 0.208 63 L C 2.668 179.497 176.870 -0.068 0.000 1.077 63 L CA 2.154 56.956 54.840 -0.063 0.000 0.747 63 L CB -0.913 41.108 42.059 -0.063 0.000 0.896 63 L HN 0.367 nan 8.230 nan 0.000 0.432 64 A N -0.947 121.853 122.820 -0.033 0.000 1.873 64 A HA -0.213 4.108 4.320 0.002 0.000 0.218 64 A C 2.280 179.851 177.584 -0.023 0.000 1.193 64 A CA 2.485 54.508 52.037 -0.024 0.000 0.629 64 A CB -1.292 17.706 19.000 -0.005 0.000 0.826 64 A HN 0.310 nan 8.150 nan 0.000 0.447 65 V N -0.189 119.717 119.914 -0.015 0.000 2.343 65 V HA -0.258 3.863 4.120 0.002 0.000 0.247 65 V C 3.069 179.176 176.094 0.022 0.000 1.051 65 V CA 2.030 64.335 62.300 0.010 0.000 1.036 65 V CB -1.332 30.505 31.823 0.023 0.000 0.654 65 V HN 0.654 nan 8.190 nan 0.000 0.451 66 A N -0.090 122.736 122.820 0.010 0.000 1.908 66 A HA -0.259 4.062 4.320 0.002 0.000 0.218 66 A C 2.372 179.963 177.584 0.011 0.000 1.181 66 A CA 2.011 54.061 52.037 0.022 0.000 0.627 66 A CB -0.537 18.465 19.000 0.002 0.000 0.818 66 A HN 0.513 nan 8.150 nan 0.000 0.445 67 R N -0.664 119.816 120.500 -0.032 0.000 2.096 67 R HA -0.045 4.296 4.340 0.002 0.000 0.235 67 R C 2.026 178.312 176.300 -0.023 0.000 1.127 67 R CA 1.417 57.492 56.100 -0.041 0.000 0.968 67 R CB -0.467 29.790 30.300 -0.073 0.000 0.861 67 R HN 0.531 nan 8.270 nan 0.000 0.440 68 L N 0.379 121.592 121.223 -0.016 0.000 2.093 68 L HA -0.154 4.187 4.340 0.002 0.000 0.208 68 L C 2.292 179.154 176.870 -0.014 0.000 1.085 68 L CA 1.027 55.851 54.840 -0.027 0.000 0.755 68 L CB -0.350 41.696 42.059 -0.022 0.000 0.904 68 L HN 0.212 nan 8.230 nan 0.000 0.435 69 L N -0.968 120.290 121.223 0.058 0.000 2.093 69 L HA -0.196 4.145 4.340 0.002 0.000 0.208 69 L C 2.851 179.839 176.870 0.197 0.000 1.085 69 L CA 1.145 56.090 54.840 0.175 0.000 0.755 69 L CB -0.470 41.752 42.059 0.272 0.000 0.904 69 L HN 0.258 nan 8.230 nan 0.000 0.435 70 S N -0.379 115.383 115.700 0.104 0.000 2.368 70 S HA -0.180 4.291 4.470 0.002 0.000 0.225 70 S C 1.918 176.522 174.600 0.007 0.000 1.030 70 S CA 1.308 59.556 58.200 0.080 0.000 0.999 70 S CB -0.048 63.177 63.200 0.041 0.000 0.844 70 S HN 0.377 nan 8.310 nan 0.000 0.459 71 E N 1.218 121.375 120.200 -0.072 0.000 2.072 71 E HA -0.018 4.333 4.350 0.002 0.000 0.190 71 E C 2.149 178.534 176.600 -0.358 0.000 0.982 71 E CA 0.888 57.163 56.400 -0.208 0.000 0.803 71 E CB -0.339 29.264 29.700 -0.161 0.000 0.755 71 E HN 0.589 nan 8.360 nan 0.000 0.453 72 K N -0.204 120.031 120.400 -0.274 0.000 2.097 72 K HA -0.063 4.258 4.320 0.002 0.000 0.206 72 K C 1.676 178.094 176.600 -0.303 0.000 1.049 72 K CA 0.962 56.985 56.287 -0.440 0.000 0.933 72 K CB -0.112 32.000 32.500 -0.647 0.000 0.717 72 K HN 0.036 nan 8.250 nan 0.000 0.442 73 F N 0.042 120.016 119.950 0.039 0.000 2.727 73 F HA 0.112 4.640 4.527 0.001 0.000 0.302 73 F C -0.005 175.903 175.800 0.181 0.000 1.097 73 F CA 0.063 58.164 58.000 0.167 0.000 1.330 73 F CB 0.007 39.088 39.000 0.134 0.000 1.084 73 F HN 0.096 nan 8.300 nan 0.000 0.578 74 H N -0.567 118.613 119.070 0.184 0.000 2.677 74 H HA -0.124 4.433 4.556 0.002 0.000 0.321 74 H C 0.130 175.526 175.328 0.113 0.000 1.171 74 H CA 0.486 56.601 56.048 0.112 0.000 1.139 74 H CB -1.391 28.421 29.762 0.083 0.000 1.515 74 H HN 0.256 nan 8.280 nan 0.000 0.423 75 A N 1.142 124.070 122.820 0.180 0.000 2.355 75 A HA 0.512 4.833 4.320 0.002 0.000 0.317 75 A C 0.536 178.165 177.584 0.076 0.000 1.094 75 A CA -0.480 51.631 52.037 0.124 0.000 0.764 75 A CB 1.102 20.176 19.000 0.124 0.000 1.230 75 A HN 0.200 nan 8.150 nan 0.000 0.448 76 T N 1.931 116.512 114.554 0.045 0.000 2.934 76 T HA 0.298 4.649 4.350 0.002 0.000 0.306 76 T C -0.202 174.514 174.700 0.027 0.000 1.042 76 T CA 0.775 62.890 62.100 0.026 0.000 1.145 76 T CB -0.015 68.851 68.868 -0.003 0.000 0.982 76 T HN 0.694 nan 8.240 nan 0.000 0.544 77 L N 5.122 126.375 121.223 0.050 0.000 2.349 77 L HA 0.641 4.982 4.340 0.002 0.000 0.278 77 L C -1.021 175.919 176.870 0.117 0.000 0.996 77 L CA -0.592 54.297 54.840 0.081 0.000 0.825 77 L CB 1.599 43.715 42.059 0.095 0.000 1.243 77 L HN 0.430 nan 8.230 nan 0.000 0.412 78 V N 6.349 126.304 119.914 0.069 0.000 2.417 78 V HA 0.562 4.683 4.120 0.002 0.000 0.291 78 V C -0.809 175.413 176.094 0.214 0.000 1.024 78 V CA -0.466 61.840 62.300 0.011 0.000 0.861 78 V CB 1.037 32.714 31.823 -0.243 0.000 0.985 78 V HN 0.769 nan 8.190 nan 0.000 0.436 79 Y N 2.124 122.503 120.300 0.132 0.000 2.562 79 Y HA 0.809 5.360 4.550 0.002 0.000 0.345 79 Y C -0.649 175.421 175.900 0.282 0.000 1.045 79 Y CA -1.733 56.509 58.100 0.237 0.000 1.028 79 Y CB 1.643 40.167 38.460 0.106 0.000 1.297 79 Y HN 0.516 nan 8.280 nan 0.000 0.463 80 Q N 2.018 121.973 119.800 0.260 0.000 2.256 80 Q HA 0.442 4.783 4.340 0.002 0.000 0.254 80 Q C -0.168 175.884 176.000 0.087 0.000 0.916 80 Q CA -0.193 55.640 55.803 0.049 0.000 0.932 80 Q CB 1.354 29.943 28.738 -0.248 0.000 1.207 80 Q HN 0.859 nan 8.270 nan 0.000 0.426 81 R N 2.706 123.187 120.500 -0.032 0.000 2.334 81 R HA 0.253 4.594 4.340 0.002 0.000 0.216 81 R C -0.527 175.414 176.300 -0.597 0.000 0.905 81 R CA 0.133 56.067 56.100 -0.278 0.000 1.064 81 R CB 0.392 30.406 30.300 -0.477 0.000 1.046 81 R HN 0.436 nan 8.270 nan 0.000 0.508 82 F N -1.623 118.409 119.950 0.136 0.000 2.650 82 F HA 0.283 4.811 4.527 0.002 0.000 0.320 82 F C 0.413 176.308 175.800 0.159 0.000 1.091 82 F CA -1.140 56.962 58.000 0.171 0.000 0.962 82 F CB 1.398 40.566 39.000 0.280 0.000 1.363 82 F HN -0.323 nan 8.300 nan 0.000 0.482 83 S N 0.324 116.228 115.700 0.341 0.000 2.564 83 S HA 0.178 4.649 4.470 0.002 0.000 0.278 83 S C 1.248 175.966 174.600 0.197 0.000 1.333 83 S CA -0.561 57.771 58.200 0.219 0.000 1.048 83 S CB 0.550 63.839 63.200 0.147 0.000 0.900 83 S HN 0.697 nan 8.310 nan 0.000 0.505 84 R N 4.025 124.624 120.500 0.165 0.000 2.293 84 R HA -0.018 4.323 4.340 0.002 0.000 0.219 84 R C 1.566 177.888 176.300 0.037 0.000 1.091 84 R CA 1.455 57.626 56.100 0.118 0.000 1.004 84 R CB -0.567 29.741 30.300 0.014 0.000 0.865 84 R HN 0.648 nan 8.270 nan 0.000 0.469 85 L N 0.274 121.516 121.223 0.032 0.000 2.093 85 L HA -0.113 4.228 4.340 0.002 0.000 0.208 85 L C 2.191 179.032 176.870 -0.047 0.000 1.085 85 L CA 0.827 55.660 54.840 -0.011 0.000 0.755 85 L CB -0.279 41.776 42.059 -0.005 0.000 0.904 85 L HN 0.077 nan 8.230 nan 0.000 0.435 86 V N -2.051 117.849 119.914 -0.023 0.000 2.346 86 V HA -0.157 3.964 4.120 0.002 0.000 0.244 86 V C 0.155 176.261 176.094 0.020 0.000 1.037 86 V CA 1.037 63.275 62.300 -0.103 0.000 1.029 86 V CB -0.272 31.479 31.823 -0.120 0.000 0.663 86 V HN 0.311 nan 8.190 nan 0.000 0.454 87 Y N 0.205 120.510 120.300 0.009 0.000 2.330 87 Y HA 0.413 4.965 4.550 0.002 0.000 0.324 87 Y C -0.979 174.961 175.900 0.066 0.000 1.093 87 Y CA -1.797 56.316 58.100 0.021 0.000 1.103 87 Y CB 1.281 39.765 38.460 0.039 0.000 1.183 87 Y HN 0.090 nan 8.280 nan 0.000 0.433 88 D N 4.700 125.040 120.400 -0.100 0.000 2.359 88 D HA 0.097 4.738 4.640 0.002 0.000 0.250 88 D C 0.506 177.023 176.300 0.361 0.000 1.264 88 D CA 0.239 54.316 54.000 0.128 0.000 0.911 88 D CB 0.582 41.396 40.800 0.022 0.000 1.056 88 D HN 0.746 nan 8.370 nan 0.000 0.499 89 C N 3.257 122.843 119.300 0.475 0.000 2.449 89 C HA -0.035 4.427 4.460 0.002 0.000 0.283 89 C C 1.783 177.179 174.990 0.677 0.000 1.453 89 C CA 0.014 59.380 59.018 0.581 0.000 1.779 89 C CB -1.347 26.369 27.740 -0.041 0.000 1.779 89 C HN 0.588 nan 8.230 nan 0.000 0.546 90 N N 1.275 120.249 118.700 0.456 0.000 2.375 90 N HA 0.052 4.793 4.740 0.002 0.000 0.220 90 N C -0.213 175.500 175.510 0.339 0.000 1.170 90 N CA 0.366 53.694 53.050 0.464 0.000 0.833 90 N CB -0.108 38.553 38.487 0.290 0.000 1.069 90 N HN 0.344 nan 8.380 nan 0.000 0.479 91 R N 0.441 121.083 120.500 0.236 0.000 2.604 91 R HA 0.448 4.789 4.340 0.002 0.000 0.281 91 R C -2.796 173.284 176.300 -0.367 0.000 1.020 91 R CA -1.789 54.188 56.100 -0.205 0.000 0.899 91 R CB 1.654 31.840 30.300 -0.189 0.000 1.205 91 R HN 0.074 nan 8.270 nan 0.000 0.450 92 P HA 0.220 nan 4.420 nan 0.000 0.276 92 P C -1.953 175.178 177.300 -0.281 0.000 1.252 92 P CA -1.320 61.556 63.100 -0.373 0.000 0.802 92 P CB 0.861 32.428 31.700 -0.222 0.000 1.035 93 P HA -0.159 nan 4.420 nan 0.000 0.222 93 P C 1.174 178.420 177.300 -0.089 0.000 1.147 93 P CA 1.529 64.572 63.100 -0.094 0.000 0.790 93 P CB -0.113 31.587 31.700 -0.000 0.000 0.780 94 E N -0.154 119.999 120.200 -0.078 0.000 2.435 94 E HA -0.011 4.340 4.350 0.002 0.000 0.195 94 E C 0.634 177.182 176.600 -0.087 0.000 1.029 94 E CA 0.133 56.496 56.400 -0.061 0.000 0.865 94 E CB -0.537 29.144 29.700 -0.032 0.000 0.833 94 E HN 0.030 nan 8.360 nan 0.000 0.510 95 S N 2.154 117.776 115.700 -0.130 0.000 2.564 95 S HA 0.158 4.629 4.470 0.002 0.000 0.278 95 S C -1.734 172.783 174.600 -0.138 0.000 1.333 95 S CA -1.228 56.891 58.200 -0.135 0.000 1.048 95 S CB 1.163 64.258 63.200 -0.175 0.000 0.900 95 S HN -0.093 nan 8.310 nan 0.000 0.505 96 P HA 0.067 nan 4.420 nan 0.000 0.225 96 P C 0.925 178.155 177.300 -0.117 0.000 1.156 96 P CA 0.564 63.605 63.100 -0.099 0.000 0.787 96 P CB 0.077 31.739 31.700 -0.064 0.000 0.802 97 S N -0.625 115.000 115.700 -0.124 0.000 2.555 97 S HA 0.052 4.523 4.470 0.002 0.000 0.230 97 S C 1.845 176.321 174.600 -0.207 0.000 0.978 97 S CA 0.802 58.925 58.200 -0.128 0.000 0.934 97 S CB -0.624 62.517 63.200 -0.099 0.000 0.766 97 S HN 0.163 nan 8.310 nan 0.000 0.533 98 A N 1.394 124.026 122.820 -0.312 0.000 1.872 98 A HA 0.209 4.530 4.320 0.002 0.000 0.214 98 A C 1.144 178.333 177.584 -0.659 0.000 1.187 98 A CA 0.796 52.465 52.037 -0.613 0.000 0.614 98 A CB -0.151 18.409 19.000 -0.734 0.000 0.826 98 A HN 0.497 nan 8.150 nan 0.000 0.442 99 M N 1.324 120.684 119.600 -0.399 0.000 2.236 99 M HA 0.266 4.748 4.480 0.002 0.000 0.228 99 M C -2.855 173.355 176.300 -0.150 0.000 0.906 99 M CA -1.661 53.486 55.300 -0.255 0.000 0.761 99 M CB 1.850 34.341 32.600 -0.182 0.000 1.439 99 M HN 0.066 nan 8.290 nan 0.000 0.394 100 P HA 0.106 nan 4.420 nan 0.000 0.280 100 P C 0.892 178.174 177.300 -0.029 0.000 1.244 100 P CA -0.297 62.759 63.100 -0.072 0.000 0.784 100 P CB 1.334 32.998 31.700 -0.059 0.000 0.913 101 V N 0.371 120.281 119.914 -0.006 0.000 2.809 101 V HA 0.090 4.211 4.120 0.002 0.000 0.256 101 V C 0.820 176.946 176.094 0.053 0.000 1.080 101 V CA 1.206 63.530 62.300 0.040 0.000 1.102 101 V CB -1.158 30.701 31.823 0.060 0.000 0.705 101 V HN 0.503 nan 8.190 nan 0.000 0.475 102 K N -0.043 120.378 120.400 0.036 0.000 2.498 102 K HA 0.568 4.889 4.320 0.002 0.000 0.254 102 K C -1.298 175.333 176.600 0.050 0.000 0.933 102 K CA -0.249 56.067 56.287 0.047 0.000 0.806 102 K CB 2.289 34.810 32.500 0.035 0.000 1.301 102 K HN 0.155 nan 8.250 nan 0.000 0.432 103 S N 2.888 118.641 115.700 0.087 0.000 2.733 103 S HA 0.287 4.758 4.470 0.002 0.000 0.307 103 S C -0.545 174.141 174.600 0.143 0.000 1.127 103 S CA -0.131 58.135 58.200 0.110 0.000 1.097 103 S CB 0.294 63.560 63.200 0.110 0.000 1.003 103 S HN 0.875 nan 8.310 nan 0.000 0.477 104 E N 1.780 122.038 120.200 0.097 0.000 3.304 104 E HA -0.317 4.034 4.350 0.002 0.000 0.365 104 E C 1.081 177.618 176.600 -0.106 0.000 1.512 104 E CA 1.732 58.151 56.400 0.031 0.000 1.642 104 E CB -1.164 28.583 29.700 0.079 0.000 1.738 104 E HN 0.805 nan 8.360 nan 0.000 0.483 105 I N -1.280 119.090 120.570 -0.334 0.000 3.176 105 I HA 0.001 4.172 4.170 0.002 0.000 0.275 105 I C 0.197 176.059 176.117 -0.425 0.000 1.298 105 I CA 0.809 61.841 61.300 -0.447 0.000 1.445 105 I CB -0.223 37.405 38.000 -0.621 0.000 1.075 105 I HN 0.184 nan 8.210 nan 0.000 0.482 106 Y N 2.609 122.904 120.300 -0.009 0.000 2.353 106 Y HA 0.432 4.983 4.550 0.002 0.000 0.340 106 Y C 0.088 175.985 175.900 -0.006 0.000 0.972 106 Y CA -1.234 56.860 58.100 -0.011 0.000 1.157 106 Y CB 0.154 38.604 38.460 -0.016 0.000 1.157 106 Y HN 0.019 nan 8.280 nan 0.000 0.495 107 D N 3.313 123.786 120.400 0.123 0.000 2.382 107 D HA 0.232 4.873 4.640 0.002 0.000 0.240 107 D C -0.091 176.261 176.300 0.087 0.000 1.146 107 D CA 0.288 54.338 54.000 0.082 0.000 0.897 107 D CB 1.031 41.859 40.800 0.046 0.000 1.197 107 D HN 0.437 nan 8.370 nan 0.000 0.432 108 I N 2.270 122.883 120.570 0.072 0.000 2.555 108 I HA 0.129 4.300 4.170 0.002 0.000 0.275 108 I C -1.751 174.411 176.117 0.074 0.000 1.082 108 I CA -1.766 59.569 61.300 0.059 0.000 1.167 108 I CB 1.703 39.728 38.000 0.041 0.000 1.312 108 I HN 0.045 nan 8.210 nan 0.000 0.493 109 P HA -0.170 nan 4.420 nan 0.000 0.217 109 P C 1.692 179.060 177.300 0.114 0.000 1.148 109 P CA 1.201 64.340 63.100 0.065 0.000 0.828 109 P CB 0.272 31.982 31.700 0.016 0.000 0.783 110 G N -0.983 107.869 108.800 0.086 0.000 2.484 110 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 110 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 110 G C 1.226 176.178 174.900 0.086 0.000 1.130 110 G CA 0.339 45.496 45.100 0.094 0.000 0.784 110 G HN 0.245 nan 8.290 nan 0.000 0.543 111 N N -0.345 118.400 118.700 0.076 0.000 2.235 111 N HA 0.154 4.895 4.740 0.002 0.000 0.209 111 N C -0.461 175.100 175.510 0.086 0.000 1.122 111 N CA -0.615 52.462 53.050 0.044 0.000 0.845 111 N CB 0.094 38.583 38.487 0.003 0.000 1.004 111 N HN 0.291 nan 8.380 nan 0.000 0.499 112 F N 1.848 121.799 119.950 0.002 0.000 2.467 112 F HA 0.163 4.691 4.527 0.002 0.000 0.362 112 F C 0.714 176.519 175.800 0.008 0.000 1.090 112 F CA -0.880 57.123 58.000 0.004 0.000 1.202 112 F CB 0.407 39.411 39.000 0.007 0.000 1.113 112 F HN 0.081 nan 8.300 nan 0.000 0.541 113 D N 4.571 124.451 120.400 -0.866 0.000 2.697 113 D HA -0.237 4.404 4.640 0.002 0.000 0.235 113 D C -0.703 175.396 176.300 -0.334 0.000 1.167 113 D CA 0.537 54.050 54.000 -0.811 0.000 0.656 113 D CB -0.800 39.144 40.800 -1.426 0.000 1.025 113 D HN 0.555 nan 8.370 nan 0.000 0.419 114 L N 1.156 122.269 121.223 -0.184 0.000 2.455 114 L HA 0.147 4.489 4.340 0.002 0.000 0.272 114 L C 1.310 178.148 176.870 -0.053 0.000 1.174 114 L CA -0.290 54.509 54.840 -0.068 0.000 0.869 114 L CB 0.286 42.329 42.059 -0.027 0.000 1.130 114 L HN 0.294 nan 8.230 nan 0.000 0.474 115 D N 1.625 122.015 120.400 -0.016 0.000 2.433 115 D HA 0.023 4.665 4.640 0.002 0.000 0.255 115 D C 0.689 177.007 176.300 0.029 0.000 1.226 115 D CA -0.457 53.541 54.000 -0.003 0.000 1.015 115 D CB 0.677 41.480 40.800 0.004 0.000 1.091 115 D HN 0.481 nan 8.370 nan 0.000 0.527 116 E N -0.545 119.674 120.200 0.031 0.000 2.077 116 E HA -0.154 4.197 4.350 0.002 0.000 0.193 116 E C 2.017 178.678 176.600 0.102 0.000 0.989 116 E CA 1.281 57.715 56.400 0.055 0.000 0.800 116 E CB -0.212 29.506 29.700 0.029 0.000 0.746 116 E HN 0.578 nan 8.360 nan 0.000 0.452 117 A N 1.307 124.178 122.820 0.085 0.000 1.908 117 A HA -0.260 4.061 4.320 0.002 0.000 0.218 117 A C 2.091 179.785 177.584 0.183 0.000 1.181 117 A CA 1.812 53.923 52.037 0.122 0.000 0.627 117 A CB -0.389 18.657 19.000 0.077 0.000 0.818 117 A HN 0.118 nan 8.150 nan 0.000 0.445 118 E N 0.031 120.317 120.200 0.144 0.000 2.072 118 E HA -0.097 4.254 4.350 0.002 0.000 0.190 118 E C 2.179 178.886 176.600 0.178 0.000 0.982 118 E CA 1.190 57.690 56.400 0.167 0.000 0.803 118 E CB -0.282 29.497 29.700 0.132 0.000 0.755 118 E HN 0.585 nan 8.360 nan 0.000 0.453 119 R N -0.861 119.726 120.500 0.146 0.000 2.091 119 R HA -0.138 4.203 4.340 0.002 0.000 0.238 119 R C 2.337 178.735 176.300 0.164 0.000 1.136 119 R CA 1.516 57.698 56.100 0.138 0.000 0.959 119 R CB -0.576 29.786 30.300 0.104 0.000 0.856 119 R HN 0.242 nan 8.270 nan 0.000 0.437 120 F N 1.428 121.421 119.950 0.071 0.000 2.102 120 F HA -0.158 4.370 4.527 0.002 0.000 0.298 120 F C 2.291 178.125 175.800 0.056 0.000 1.105 120 F CA 1.273 59.308 58.000 0.058 0.000 1.239 120 F CB -0.512 38.513 39.000 0.042 0.000 0.991 120 F HN -0.004 nan 8.300 nan 0.000 0.474 121 A N 1.047 123.938 122.820 0.119 0.000 1.884 121 A HA -0.271 4.050 4.320 0.002 0.000 0.219 121 A C 2.374 179.906 177.584 -0.087 0.000 1.197 121 A CA 2.279 54.358 52.037 0.071 0.000 0.637 121 A CB -0.863 18.315 19.000 0.297 0.000 0.827 121 A HN 0.508 nan 8.150 nan 0.000 0.450 122 R N -1.344 119.206 120.500 0.082 0.000 2.075 122 R HA -0.062 4.279 4.340 0.002 0.000 0.232 122 R C 2.304 178.498 176.300 -0.176 0.000 1.126 122 R CA 1.664 57.795 56.100 0.052 0.000 0.963 122 R CB -0.850 29.598 30.300 0.248 0.000 0.858 122 R HN 0.547 nan 8.270 nan 0.000 0.435 123 T N 0.476 114.928 114.554 -0.171 0.000 2.746 123 T HA -0.176 4.176 4.350 0.002 0.000 0.267 123 T C 1.956 176.444 174.700 -0.354 0.000 1.039 123 T CA 1.846 63.771 62.100 -0.292 0.000 1.142 123 T CB -0.234 68.553 68.868 -0.135 0.000 0.866 123 T HN 0.241 nan 8.240 nan 0.000 0.444 124 S N 0.597 115.966 115.700 -0.550 0.000 2.387 124 S HA 0.070 4.541 4.470 0.002 0.000 0.226 124 S C 2.278 176.635 174.600 -0.405 0.000 1.026 124 S CA 1.097 58.966 58.200 -0.553 0.000 0.972 124 S CB -0.364 62.317 63.200 -0.865 0.000 0.814 124 S HN 0.500 nan 8.310 nan 0.000 0.477 125 A N 0.408 122.889 122.820 -0.565 0.000 1.935 125 A HA 0.347 4.668 4.320 0.002 0.000 0.214 125 A C 2.027 179.399 177.584 -0.354 0.000 1.178 125 A CA 0.762 52.390 52.037 -0.681 0.000 0.640 125 A CB -0.260 17.565 19.000 -1.958 0.000 0.825 125 A HN 0.544 nan 8.150 nan 0.000 0.447 126 L N -3.423 117.613 121.223 -0.311 0.000 2.519 126 L HA 0.140 4.481 4.340 0.002 0.000 0.194 126 L C 2.405 179.237 176.870 -0.062 0.000 1.072 126 L CA 0.643 55.436 54.840 -0.078 0.000 0.845 126 L CB -0.537 41.531 42.059 0.015 0.000 1.138 126 L HN 0.429 nan 8.230 nan 0.000 0.487 127 Y N 0.792 120.845 120.300 -0.412 0.000 2.130 127 Y HA -0.138 4.413 4.550 0.001 0.000 0.287 127 Y C 2.312 178.204 175.900 -0.012 0.000 1.124 127 Y CA 1.627 59.518 58.100 -0.349 0.000 1.118 127 Y CB -0.358 37.570 38.460 -0.887 0.000 0.994 127 Y HN -0.203 nan 8.280 nan 0.000 0.497 128 V N 1.280 121.108 119.914 -0.143 0.000 2.307 128 V HA -0.201 3.920 4.120 0.002 0.000 0.245 128 V C -0.480 175.557 176.094 -0.094 0.000 1.045 128 V CA 2.308 64.511 62.300 -0.162 0.000 1.024 128 V CB -1.747 30.025 31.823 -0.085 0.000 0.651 128 V HN 0.287 nan 8.190 nan 0.000 0.449 129 P HA -0.205 nan 4.420 nan 0.000 0.216 129 P C 1.717 178.997 177.300 -0.034 0.000 1.153 129 P CA 1.561 64.639 63.100 -0.036 0.000 0.858 129 P CB -0.135 31.558 31.700 -0.012 0.000 0.789 130 F N -0.193 119.650 119.950 -0.179 0.000 2.046 130 F HA -0.255 4.273 4.527 0.001 0.000 0.297 130 F C 2.409 178.020 175.800 -0.315 0.000 1.123 130 F CA 1.845 59.691 58.000 -0.257 0.000 1.199 130 F CB -0.800 38.019 39.000 -0.302 0.000 0.972 130 F HN 0.025 nan 8.300 nan 0.000 0.474 131 H N -0.530 118.503 119.070 -0.062 0.000 2.428 131 H HA -0.088 4.469 4.556 0.002 0.000 0.296 131 H C 1.790 177.064 175.328 -0.089 0.000 1.062 131 H CA 1.442 57.445 56.048 -0.074 0.000 1.350 131 H CB -0.458 29.271 29.762 -0.054 0.000 1.403 131 H HN 0.313 nan 8.280 nan 0.000 0.533 132 D N 0.513 120.898 120.400 -0.025 0.000 2.144 132 D HA -0.118 4.523 4.640 0.002 0.000 0.199 132 D C 2.408 178.649 176.300 -0.098 0.000 0.984 132 D CA 0.781 54.757 54.000 -0.040 0.000 0.834 132 D CB -0.010 40.762 40.800 -0.046 0.000 0.955 132 D HN 0.128 nan 8.370 nan 0.000 0.465 133 R N 0.559 120.953 120.500 -0.177 0.000 2.066 133 R HA -0.064 4.277 4.340 0.002 0.000 0.232 133 R C 2.102 178.242 176.300 -0.266 0.000 1.131 133 R CA 0.882 56.855 56.100 -0.211 0.000 0.955 133 R CB -0.729 29.423 30.300 -0.246 0.000 0.851 133 R HN 0.025 nan 8.270 nan 0.000 0.432 134 V N 0.097 119.760 119.914 -0.418 0.000 2.287 134 V HA -0.268 3.853 4.120 0.002 0.000 0.248 134 V C 2.223 178.120 176.094 -0.328 0.000 1.053 134 V CA 2.283 64.279 62.300 -0.507 0.000 1.027 134 V CB -0.704 30.557 31.823 -0.937 0.000 0.646 134 V HN 0.363 nan 8.190 nan 0.000 0.447 135 S N -0.839 114.762 115.700 -0.165 0.000 2.370 135 S HA -0.265 4.206 4.470 0.002 0.000 0.226 135 S C 2.040 176.616 174.600 -0.040 0.000 1.033 135 S CA 1.819 60.021 58.200 0.003 0.000 1.011 135 S CB -0.343 62.913 63.200 0.094 0.000 0.852 135 S HN 0.750 nan 8.310 nan 0.000 0.457 136 E N 0.792 120.953 120.200 -0.065 0.000 2.058 136 E HA -0.169 4.182 4.350 0.002 0.000 0.194 136 E C 1.981 178.543 176.600 -0.063 0.000 0.997 136 E CA 1.182 57.548 56.400 -0.057 0.000 0.801 136 E CB -0.201 29.460 29.700 -0.064 0.000 0.746 136 E HN 0.499 nan 8.360 nan 0.000 0.450 137 I N 0.877 121.392 120.570 -0.091 0.000 2.179 137 I HA -0.282 3.889 4.170 0.002 0.000 0.242 137 I C 2.488 178.564 176.117 -0.067 0.000 1.088 137 I CA 0.901 62.151 61.300 -0.083 0.000 1.357 137 I CB -0.193 37.741 38.000 -0.110 0.000 1.051 137 I HN 0.190 nan 8.210 nan 0.000 0.409 138 I N 0.719 121.244 120.570 -0.074 0.000 2.163 138 I HA -0.321 3.850 4.170 0.002 0.000 0.243 138 I C 2.812 178.911 176.117 -0.029 0.000 1.085 138 I CA 1.473 62.743 61.300 -0.049 0.000 1.347 138 I CB -0.522 37.456 38.000 -0.036 0.000 1.044 138 I HN 0.206 nan 8.210 nan 0.000 0.408 139 A N 0.517 123.322 122.820 -0.025 0.000 1.902 139 A HA -0.243 4.078 4.320 0.002 0.000 0.217 139 A C 2.173 179.745 177.584 -0.020 0.000 1.181 139 A CA 1.821 53.847 52.037 -0.017 0.000 0.623 139 A CB -0.653 18.339 19.000 -0.015 0.000 0.818 139 A HN 0.450 nan 8.150 nan 0.000 0.443 140 E N -0.549 119.636 120.200 -0.025 0.000 2.049 140 E HA -0.221 4.130 4.350 0.002 0.000 0.198 140 E C 2.370 178.958 176.600 -0.020 0.000 1.007 140 E CA 1.342 57.728 56.400 -0.023 0.000 0.809 140 E CB -0.189 29.494 29.700 -0.027 0.000 0.749 140 E HN 0.391 nan 8.360 nan 0.000 0.450 141 R N 0.751 121.237 120.500 -0.024 0.000 2.081 141 R HA -0.120 4.221 4.340 0.002 0.000 0.235 141 R C 2.288 178.578 176.300 -0.017 0.000 1.131 141 R CA 1.190 57.277 56.100 -0.021 0.000 0.960 141 R CB -0.524 29.761 30.300 -0.025 0.000 0.856 141 R HN 0.395 nan 8.270 nan 0.000 0.436 142 Q N 0.100 119.890 119.800 -0.017 0.000 2.124 142 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 142 Q C 2.086 178.079 176.000 -0.012 0.000 0.977 142 Q CA 1.459 57.254 55.803 -0.013 0.000 0.850 142 Q CB -0.141 28.590 28.738 -0.012 0.000 0.901 142 Q HN 0.331 nan 8.270 nan 0.000 0.429 143 A N 1.059 123.872 122.820 -0.012 0.000 1.969 143 A HA -0.024 4.297 4.320 0.002 0.000 0.218 143 A C 2.154 179.732 177.584 -0.010 0.000 1.169 143 A CA 1.435 53.466 52.037 -0.010 0.000 0.635 143 A CB -0.372 18.622 19.000 -0.011 0.000 0.810 143 A HN 0.353 nan 8.150 nan 0.000 0.445 144 A N -1.746 121.067 122.820 -0.011 0.000 2.238 144 A HA 0.412 4.733 4.320 0.002 0.000 0.208 144 A C 1.736 179.315 177.584 -0.009 0.000 1.177 144 A CA 1.144 53.175 52.037 -0.010 0.000 0.804 144 A CB -0.918 18.076 19.000 -0.010 0.000 0.823 144 A HN 1.859 nan 8.150 nan 0.000 0.482 145 G N -0.514 108.280 108.800 -0.010 0.000 2.147 145 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 145 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 145 G C 0.191 175.084 174.900 -0.010 0.000 1.005 145 G CA 0.183 45.277 45.100 -0.009 0.000 0.713 145 G HN 0.582 nan 8.290 nan 0.000 0.515 146 R N 0.023 120.516 120.500 -0.011 0.000 2.459 146 R HA 0.419 4.760 4.340 0.002 0.000 0.281 146 R C 0.639 176.931 176.300 -0.014 0.000 1.050 146 R CA -0.603 55.490 56.100 -0.012 0.000 1.055 146 R CB 1.053 31.346 30.300 -0.012 0.000 1.045 146 R HN 0.312 nan 8.270 nan 0.000 0.495 147 K N 1.354 121.745 120.400 -0.015 0.000 2.355 147 K HA 0.172 4.493 4.320 0.002 0.000 0.270 147 K C -0.895 175.690 176.600 -0.025 0.000 1.003 147 K CA -0.143 56.132 56.287 -0.019 0.000 0.957 147 K CB 0.732 33.221 32.500 -0.019 0.000 0.939 147 K HN 0.248 nan 8.250 nan 0.000 0.482 148 V N 4.156 124.052 119.914 -0.030 0.000 2.577 148 V HA 0.302 4.423 4.120 0.002 0.000 0.303 148 V C -0.974 175.093 176.094 -0.045 0.000 1.042 148 V CA -0.997 61.280 62.300 -0.038 0.000 0.872 148 V CB 1.903 33.705 31.823 -0.034 0.000 0.998 148 V HN 0.516 nan 8.190 nan 0.000 0.423 149 V N 5.244 125.119 119.914 -0.065 0.000 2.376 149 V HA 0.393 4.514 4.120 0.002 0.000 0.287 149 V C -0.129 175.918 176.094 -0.078 0.000 1.015 149 V CA -0.640 61.614 62.300 -0.077 0.000 0.834 149 V CB 1.850 33.603 31.823 -0.117 0.000 1.001 149 V HN 0.623 nan 8.190 nan 0.000 0.428 150 V N 6.135 126.022 119.914 -0.046 0.000 2.432 150 V HA 0.398 4.519 4.120 0.002 0.000 0.271 150 V C -0.023 176.059 176.094 -0.020 0.000 1.046 150 V CA -0.217 62.066 62.300 -0.029 0.000 0.945 150 V CB 1.541 33.368 31.823 0.007 0.000 0.992 150 V HN 0.610 nan 8.190 nan 0.000 0.471 151 V N 4.577 124.477 119.914 -0.025 0.000 2.443 151 V HA 0.503 4.624 4.120 0.002 0.000 0.293 151 V C 0.188 176.309 176.094 0.044 0.000 1.021 151 V CA -0.493 61.804 62.300 -0.005 0.000 0.848 151 V CB 2.178 33.962 31.823 -0.065 0.000 0.998 151 V HN 0.977 nan 8.190 nan 0.000 0.424 152 T N 3.492 118.105 114.554 0.099 0.000 2.929 152 T HA 0.789 5.140 4.350 0.002 0.000 0.284 152 T C -0.711 174.103 174.700 0.190 0.000 1.014 152 T CA -0.701 61.492 62.100 0.155 0.000 1.051 152 T CB 1.677 70.692 68.868 0.246 0.000 1.028 152 T HN 0.285 nan 8.240 nan 0.000 0.485 153 I N 2.704 123.352 120.570 0.130 0.000 2.439 153 I HA 0.410 4.581 4.170 0.002 0.000 0.285 153 I C -0.787 175.325 176.117 -0.009 0.000 1.021 153 I CA -0.565 60.800 61.300 0.108 0.000 1.091 153 I CB 1.269 39.303 38.000 0.058 0.000 1.242 153 I HN 0.840 nan 8.210 nan 0.000 0.439 154 H N 2.414 121.545 119.070 0.102 0.000 2.821 154 H HA 0.631 5.189 4.556 0.003 0.000 0.373 154 H C -0.145 175.266 175.328 0.139 0.000 1.165 154 H CA -0.514 55.613 56.048 0.132 0.000 1.154 154 H CB 2.162 32.026 29.762 0.170 0.000 1.765 154 H HN 0.580 nan 8.280 nan 0.000 0.549 155 S N 1.756 117.584 115.700 0.213 0.000 2.568 155 S HA 0.771 5.242 4.470 0.002 0.000 0.302 155 S C -0.934 173.797 174.600 0.218 0.000 1.082 155 S CA -0.804 57.467 58.200 0.119 0.000 1.009 155 S CB 1.155 64.301 63.200 -0.090 0.000 1.069 155 S HN 0.508 nan 8.310 nan 0.000 0.500 156 F N -1.060 118.894 119.950 0.005 0.000 2.640 156 F HA 0.784 5.313 4.527 0.003 0.000 0.324 156 F C 0.045 175.785 175.800 -0.099 0.000 1.077 156 F CA -1.100 56.892 58.000 -0.013 0.000 0.965 156 F CB 0.911 39.901 39.000 -0.017 0.000 1.351 156 F HN 0.554 nan 8.300 nan 0.000 0.487 157 T N 1.852 116.403 114.554 -0.005 0.000 2.907 157 T HA 0.314 4.666 4.350 0.002 0.000 0.298 157 T C -1.827 172.804 174.700 -0.115 0.000 1.017 157 T CA -1.415 60.591 62.100 -0.157 0.000 1.118 157 T CB 1.008 69.712 68.868 -0.274 0.000 0.948 157 T HN 0.523 nan 8.240 nan 0.000 0.531 158 P HA 0.121 nan 4.420 nan 0.000 0.227 158 P C -0.399 176.812 177.300 -0.148 0.000 1.161 158 P CA 0.327 63.309 63.100 -0.196 0.000 0.788 158 P CB 0.300 31.986 31.700 -0.023 0.000 0.822 159 V N -0.215 119.737 119.914 0.064 0.000 2.604 159 V HA 0.435 4.557 4.120 0.002 0.000 0.305 159 V C -1.228 174.997 176.094 0.219 0.000 1.043 159 V CA -0.789 61.610 62.300 0.164 0.000 0.888 159 V CB 2.049 34.012 31.823 0.234 0.000 0.995 159 V HN -0.062 nan 8.190 nan 0.000 0.429 160 Y N 2.783 123.128 120.300 0.076 0.000 2.396 160 Y HA 0.428 4.979 4.550 0.002 0.000 0.332 160 Y C 0.426 176.452 175.900 0.210 0.000 1.034 160 Y CA -0.599 57.576 58.100 0.126 0.000 1.057 160 Y CB 1.148 39.634 38.460 0.044 0.000 1.220 160 Y HN 0.861 nan 8.280 nan 0.000 0.440 161 H N 4.582 123.412 119.070 -0.400 0.000 2.692 161 H HA -0.275 4.282 4.556 0.003 0.000 0.316 161 H C 1.251 176.536 175.328 -0.072 0.000 1.176 161 H CA 1.278 57.160 56.048 -0.276 0.000 1.142 161 H CB -0.887 28.694 29.762 -0.302 0.000 1.475 161 H HN 1.224 nan 8.280 nan 0.000 0.423 162 G N 0.102 108.928 108.800 0.043 0.000 3.329 162 G HA2 -0.400 3.561 3.960 0.002 0.000 0.220 162 G HA3 -0.400 3.561 3.960 0.002 0.000 0.220 162 G C 0.492 175.460 174.900 0.113 0.000 1.358 162 G CA 0.310 45.446 45.100 0.061 0.000 0.856 162 G HN 0.578 nan 8.290 nan 0.000 0.551 163 R N 1.259 121.841 120.500 0.136 0.000 2.594 163 R HA 0.496 4.837 4.340 0.002 0.000 0.272 163 R C -0.449 175.978 176.300 0.211 0.000 1.074 163 R CA -0.376 55.820 56.100 0.160 0.000 1.105 163 R CB 0.438 30.817 30.300 0.131 0.000 1.008 163 R HN 0.627 nan 8.270 nan 0.000 0.472 164 F N 3.697 123.688 119.950 0.068 0.000 2.405 164 F HA 0.291 4.819 4.527 0.001 0.000 0.355 164 F C 0.345 176.180 175.800 0.058 0.000 1.121 164 F CA -1.006 57.032 58.000 0.064 0.000 1.112 164 F CB 0.891 39.915 39.000 0.039 0.000 1.126 164 F HN 0.547 nan 8.300 nan 0.000 0.481 165 R N 4.975 125.177 120.500 -0.498 0.000 2.441 165 R HA 0.234 4.575 4.340 0.002 0.000 0.284 165 R C -0.169 175.783 176.300 -0.580 0.000 1.070 165 R CA -0.539 55.324 56.100 -0.395 0.000 1.047 165 R CB 0.913 31.077 30.300 -0.227 0.000 1.016 165 R HN 0.717 nan 8.270 nan 0.000 0.477 166 E N 1.303 121.373 120.200 -0.218 0.000 2.476 166 E HA 0.041 4.392 4.350 0.002 0.000 0.199 166 E C 0.186 176.760 176.600 -0.043 0.000 1.021 166 E CA 0.041 56.398 56.400 -0.073 0.000 0.907 166 E CB 0.800 30.528 29.700 0.047 0.000 0.974 166 E HN 0.490 nan 8.360 nan 0.000 0.489 167 V N 1.108 120.990 119.914 -0.054 0.000 2.740 167 V HA 0.006 4.127 4.120 0.002 0.000 0.303 167 V C 1.061 177.214 176.094 0.098 0.000 1.054 167 V CA 0.265 62.571 62.300 0.008 0.000 1.106 167 V CB 0.851 32.645 31.823 -0.049 0.000 0.957 167 V HN 0.081 nan 8.190 nan 0.000 0.486 168 E N 2.991 123.241 120.200 0.083 0.000 2.228 168 E HA 0.359 4.710 4.350 0.002 0.000 0.197 168 E C -0.158 176.518 176.600 0.126 0.000 0.909 168 E CA 0.232 56.661 56.400 0.050 0.000 0.911 168 E CB 0.810 30.495 29.700 -0.025 0.000 0.887 168 E HN 0.647 nan 8.360 nan 0.000 0.481 169 I N 1.276 121.926 120.570 0.132 0.000 2.447 169 I HA 0.297 4.468 4.170 0.002 0.000 0.287 169 I C -0.312 175.888 176.117 0.139 0.000 1.023 169 I CA -0.762 60.644 61.300 0.178 0.000 1.083 169 I CB 2.143 40.255 38.000 0.187 0.000 1.245 169 I HN -0.042 nan 8.210 nan 0.000 0.434 170 G N 7.266 116.139 108.800 0.122 0.000 2.322 170 G HA2 0.554 4.515 3.960 0.002 0.000 0.309 170 G HA3 0.554 4.515 3.960 0.002 0.000 0.309 170 G C -0.437 174.490 174.900 0.044 0.000 1.121 170 G CA -0.338 44.763 45.100 0.002 0.000 0.886 170 G HN 0.363 nan 8.290 nan 0.000 0.447 171 I N 3.459 124.052 120.570 0.039 0.000 2.307 171 I HA 0.278 4.449 4.170 0.002 0.000 0.287 171 I C -0.463 175.684 176.117 0.049 0.000 1.054 171 I CA -0.736 60.603 61.300 0.066 0.000 1.218 171 I CB 0.716 38.768 38.000 0.086 0.000 1.398 171 I HN 0.104 nan 8.210 nan 0.000 0.475 172 L N 7.279 128.523 121.223 0.036 0.000 2.334 172 L HA 0.572 4.913 4.340 0.002 0.000 0.272 172 L C -0.189 176.717 176.870 0.059 0.000 1.020 172 L CA -0.173 54.651 54.840 -0.026 0.000 0.812 172 L CB 1.317 43.345 42.059 -0.051 0.000 1.264 172 L HN 0.732 nan 8.230 nan 0.000 0.439 173 H N -1.798 117.269 119.070 -0.005 0.000 3.037 173 H HA 0.497 5.053 4.556 -0.000 0.000 0.336 173 H C -1.217 174.111 175.328 -0.000 0.000 1.323 173 H CA -0.830 55.218 56.048 -0.000 0.000 1.159 173 H CB 0.890 30.651 29.762 -0.002 0.000 1.882 173 H HN 0.480 nan 8.280 nan 0.000 0.535 174 D N -0.519 120.000 120.400 0.197 0.000 2.540 174 D HA -0.022 4.619 4.640 0.002 0.000 0.229 174 D C 0.838 177.261 176.300 0.205 0.000 1.258 174 D CA 0.177 54.254 54.000 0.128 0.000 1.158 174 D CB 0.742 41.585 40.800 0.071 0.000 1.178 174 D HN 0.724 nan 8.370 nan 0.000 0.541 175 N N 0.129 118.892 118.700 0.106 0.000 2.515 175 N HA -0.092 4.650 4.740 0.002 0.000 0.185 175 N C -0.391 175.146 175.510 0.045 0.000 1.109 175 N CA 0.393 53.489 53.050 0.077 0.000 0.903 175 N CB 0.013 38.525 38.487 0.041 0.000 0.969 175 N HN 0.058 nan 8.380 nan 0.000 0.450 176 D N -0.186 120.237 120.400 0.038 0.000 2.414 176 D HA 0.218 4.859 4.640 0.002 0.000 0.232 176 D C -0.008 176.218 176.300 -0.123 0.000 1.070 176 D CA -0.633 53.350 54.000 -0.028 0.000 0.839 176 D CB 1.120 41.912 40.800 -0.013 0.000 1.079 176 D HN 0.184 nan 8.370 nan 0.000 0.521 177 S N 3.051 118.595 115.700 -0.260 0.000 2.554 177 S HA 0.138 4.609 4.470 0.002 0.000 0.226 177 S C 1.542 175.964 174.600 -0.297 0.000 0.980 177 S CA -0.419 57.440 58.200 -0.568 0.000 0.939 177 S CB 0.217 62.987 63.200 -0.716 0.000 0.832 177 S HN 0.371 nan 8.310 nan 0.000 0.486 178 R N 0.574 120.975 120.500 -0.164 0.000 2.080 178 R HA -0.033 4.309 4.340 0.002 0.000 0.236 178 R C 2.171 178.418 176.300 -0.089 0.000 1.137 178 R CA 1.698 57.735 56.100 -0.104 0.000 0.943 178 R CB -0.673 29.585 30.300 -0.070 0.000 0.846 178 R HN 0.396 nan 8.270 nan 0.000 0.431 179 L N 0.723 121.900 121.223 -0.077 0.000 2.056 179 L HA -0.037 4.304 4.340 0.002 0.000 0.207 179 L C 2.251 179.093 176.870 -0.047 0.000 1.078 179 L CA 1.930 56.737 54.840 -0.055 0.000 0.749 179 L CB -0.819 41.214 42.059 -0.044 0.000 0.901 179 L HN 0.167 nan 8.230 nan 0.000 0.433 180 A N -0.474 122.312 122.820 -0.056 0.000 1.892 180 A HA -0.270 4.051 4.320 0.002 0.000 0.218 180 A C 2.010 179.577 177.584 -0.028 0.000 1.188 180 A CA 2.104 54.131 52.037 -0.016 0.000 0.631 180 A CB -1.029 17.980 19.000 0.015 0.000 0.822 180 A HN 0.548 nan 8.150 nan 0.000 0.447 181 D N -0.020 120.330 120.400 -0.083 0.000 2.104 181 D HA -0.106 4.535 4.640 0.002 0.000 0.194 181 D C 2.229 178.510 176.300 -0.030 0.000 0.994 181 D CA 1.739 55.706 54.000 -0.055 0.000 0.830 181 D CB -0.540 40.216 40.800 -0.074 0.000 0.959 181 D HN 0.452 nan 8.370 nan 0.000 0.452 182 A N 0.381 123.179 122.820 -0.036 0.000 1.898 182 A HA -0.133 4.189 4.320 0.002 0.000 0.216 182 A C 2.281 179.851 177.584 -0.023 0.000 1.181 182 A CA 1.299 53.319 52.037 -0.029 0.000 0.620 182 A CB -0.487 18.493 19.000 -0.034 0.000 0.819 182 A HN 0.154 nan 8.150 nan 0.000 0.442 183 M N -0.892 118.696 119.600 -0.020 0.000 2.156 183 M HA -0.030 4.451 4.480 0.002 0.000 0.264 183 M C 2.107 178.409 176.300 0.003 0.000 1.067 183 M CA 1.166 56.456 55.300 -0.016 0.000 1.131 183 M CB -0.389 32.207 32.600 -0.006 0.000 1.368 183 M HN 0.364 nan 8.290 nan 0.000 0.416 184 L N -0.253 120.981 121.223 0.018 0.000 2.027 184 L HA -0.144 4.198 4.340 0.002 0.000 0.206 184 L C 2.866 179.751 176.870 0.025 0.000 1.074 184 L CA 1.197 56.057 54.840 0.033 0.000 0.745 184 L CB -0.879 41.203 42.059 0.039 0.000 0.898 184 L HN 0.280 nan 8.230 nan 0.000 0.433 185 A N 0.417 123.243 122.820 0.011 0.000 1.884 185 A HA -0.241 4.080 4.320 0.002 0.000 0.219 185 A C 2.343 179.932 177.584 0.010 0.000 1.197 185 A CA 2.168 54.210 52.037 0.008 0.000 0.637 185 A CB -1.519 17.480 19.000 -0.002 0.000 0.827 185 A HN 0.480 nan 8.150 nan 0.000 0.450 186 G N -1.288 107.512 108.800 -0.000 0.000 2.471 186 G HA2 0.130 4.091 3.960 0.002 0.000 0.219 186 G HA3 0.130 4.091 3.960 0.002 0.000 0.219 186 G C 1.378 176.283 174.900 0.008 0.000 1.125 186 G CA 1.106 46.202 45.100 -0.008 0.000 0.775 186 G HN 0.917 nan 8.290 nan 0.000 0.548 187 A N -0.031 122.809 122.820 0.034 0.000 2.238 187 A HA 0.225 4.546 4.320 0.002 0.000 0.208 187 A C 1.241 178.884 177.584 0.098 0.000 1.177 187 A CA 0.029 52.123 52.037 0.096 0.000 0.804 187 A CB -0.093 18.987 19.000 0.133 0.000 0.823 187 A HN 0.327 nan 8.150 nan 0.000 0.482 188 E N 0.738 120.974 120.200 0.061 0.000 2.351 188 E HA 0.249 4.601 4.350 0.002 0.000 0.266 188 E C 0.823 177.455 176.600 0.054 0.000 1.031 188 E CA 0.771 57.201 56.400 0.050 0.000 0.911 188 E CB 0.006 29.726 29.700 0.033 0.000 0.986 188 E HN 0.816 nan 8.360 nan 0.000 0.446 189 G N 3.074 111.906 108.800 0.053 0.000 2.198 189 G HA2 -0.229 3.732 3.960 0.002 0.000 0.257 189 G HA3 -0.229 3.732 3.960 0.002 0.000 0.257 189 G C 0.131 175.073 174.900 0.069 0.000 1.042 189 G CA 0.271 45.401 45.100 0.050 0.000 0.791 189 G HN 0.796 nan 8.290 nan 0.000 0.502 190 A N -0.153 122.725 122.820 0.097 0.000 2.303 190 A HA 0.858 5.179 4.320 0.002 0.000 0.317 190 A C 1.638 179.262 177.584 0.067 0.000 1.149 190 A CA 0.882 53.003 52.037 0.139 0.000 0.822 190 A CB 0.832 20.005 19.000 0.289 0.000 1.131 190 A HN 1.573 nan 8.150 nan 0.000 0.493 191 S N 2.293 118.012 115.700 0.031 0.000 2.374 191 S HA -0.111 4.360 4.470 0.002 0.000 0.227 191 S C 0.826 175.382 174.600 -0.073 0.000 1.037 191 S CA 0.911 59.096 58.200 -0.025 0.000 1.024 191 S CB -0.984 62.193 63.200 -0.039 0.000 0.861 191 S HN 0.562 nan 8.310 nan 0.000 0.456 192 L N 1.711 122.830 121.223 -0.173 0.000 2.452 192 L HA 0.232 4.573 4.340 0.002 0.000 0.267 192 L C 0.113 176.941 176.870 -0.071 0.000 1.188 192 L CA -0.289 54.426 54.840 -0.209 0.000 0.821 192 L CB 0.165 41.921 42.059 -0.505 0.000 1.102 192 L HN 0.078 nan 8.230 nan 0.000 0.470 193 T N 2.224 116.754 114.554 -0.040 0.000 2.992 193 T HA 0.252 4.603 4.350 0.002 0.000 0.299 193 T C -0.001 174.717 174.700 0.030 0.000 1.027 193 T CA -0.318 61.785 62.100 0.006 0.000 1.001 193 T CB -0.055 68.818 68.868 0.009 0.000 1.005 193 T HN 0.206 nan 8.240 nan 0.000 0.599 194 V N 5.849 125.800 119.914 0.061 0.000 2.364 194 V HA 0.450 4.572 4.120 0.002 0.000 0.272 194 V C 0.423 176.550 176.094 0.055 0.000 1.036 194 V CA -0.696 61.659 62.300 0.092 0.000 0.880 194 V CB 0.475 32.397 31.823 0.166 0.000 0.991 194 V HN 0.595 nan 8.190 nan 0.000 0.460 195 R N 3.495 124.011 120.500 0.027 0.000 2.740 195 R HA 0.499 4.840 4.340 0.002 0.000 0.282 195 R C -0.196 176.095 176.300 -0.014 0.000 0.969 195 R CA -0.969 55.128 56.100 -0.004 0.000 0.918 195 R CB 2.551 32.826 30.300 -0.041 0.000 1.175 195 R HN 0.777 nan 8.270 nan 0.000 0.464 196 R N 1.575 122.071 120.500 -0.007 0.000 2.438 196 R HA 0.042 4.383 4.340 0.002 0.000 0.287 196 R C -0.452 175.806 176.300 -0.071 0.000 1.077 196 R CA 0.209 56.308 56.100 -0.001 0.000 1.034 196 R CB 0.084 30.412 30.300 0.046 0.000 0.993 196 R HN 0.739 nan 8.270 nan 0.000 0.459 197 N N 2.030 120.662 118.700 -0.114 0.000 2.707 197 N HA -0.260 4.481 4.740 0.002 0.000 0.253 197 N C -1.596 173.806 175.510 -0.180 0.000 0.998 197 N CA 1.372 54.319 53.050 -0.171 0.000 0.751 197 N CB -0.462 37.893 38.487 -0.219 0.000 0.920 197 N HN 0.627 nan 8.380 nan 0.000 0.539 198 D N -1.327 118.944 120.400 -0.215 0.000 2.936 198 D HA 0.210 4.851 4.640 0.002 0.000 0.238 198 D C -2.111 173.908 176.300 -0.468 0.000 1.248 198 D CA -1.954 51.859 54.000 -0.311 0.000 0.903 198 D CB 1.711 42.382 40.800 -0.216 0.000 1.544 198 D HN -0.144 nan 8.370 nan 0.000 0.543 199 P HA 0.055 nan 4.420 nan 0.000 0.236 199 P C -0.455 176.233 177.300 -1.020 0.000 1.177 199 P CA 0.422 62.925 63.100 -0.995 0.000 0.773 199 P CB 0.396 31.190 31.700 -1.509 0.000 0.878 200 Y N -0.664 119.407 120.300 -0.382 0.000 2.602 200 Y HA 0.709 5.261 4.550 0.003 0.000 0.342 200 Y C 0.990 176.753 175.900 -0.229 0.000 1.029 200 Y CA -0.769 57.164 58.100 -0.278 0.000 1.080 200 Y CB 1.484 39.788 38.460 -0.260 0.000 1.284 200 Y HN -0.154 nan 8.280 nan 0.000 0.485 201 G N -0.264 108.533 108.800 -0.006 0.000 2.870 201 G HA2 0.417 4.379 3.960 0.002 0.000 0.299 201 G HA3 0.417 4.379 3.960 0.002 0.000 0.299 201 G C -2.494 172.361 174.900 -0.075 0.000 1.324 201 G CA -1.399 43.646 45.100 -0.092 0.000 0.808 201 G HN 0.280 nan 8.290 nan 0.000 0.535 202 P HA -0.038 nan 4.420 nan 0.000 0.220 202 P C 0.735 178.011 177.300 -0.040 0.000 1.148 202 P CA 1.047 64.112 63.100 -0.058 0.000 0.803 202 P CB 0.279 31.945 31.700 -0.057 0.000 0.782 203 E N -0.232 119.940 120.200 -0.046 0.000 2.382 203 E HA -0.038 4.314 4.350 0.002 0.000 0.190 203 E C -0.062 176.524 176.600 -0.022 0.000 1.125 203 E CA 0.248 56.629 56.400 -0.031 0.000 0.929 203 E CB -0.451 29.229 29.700 -0.033 0.000 1.053 203 E HN 0.364 nan 8.360 nan 0.000 0.475 204 D N -1.129 119.256 120.400 -0.025 0.000 2.527 204 D HA 0.132 4.774 4.640 0.002 0.000 0.224 204 D C 0.783 177.038 176.300 -0.074 0.000 1.217 204 D CA 0.311 54.294 54.000 -0.028 0.000 0.819 204 D CB 1.293 42.110 40.800 0.028 0.000 1.061 204 D HN 0.178 nan 8.370 nan 0.000 0.515 205 G N 1.169 109.936 108.800 -0.054 0.000 2.143 205 G HA2 -0.305 3.656 3.960 0.002 0.000 0.248 205 G HA3 -0.305 3.656 3.960 0.002 0.000 0.248 205 G C 1.063 175.934 174.900 -0.049 0.000 0.991 205 G CA 0.651 45.721 45.100 -0.050 0.000 0.689 205 G HN 0.605 nan 8.290 nan 0.000 0.522 206 V N -1.890 117.984 119.914 -0.066 0.000 3.542 206 V HA 0.468 4.589 4.120 0.002 0.000 0.296 206 V C 1.584 177.670 176.094 -0.013 0.000 1.364 206 V CA 1.545 63.800 62.300 -0.075 0.000 1.118 206 V CB 0.054 31.770 31.823 -0.178 0.000 0.972 206 V HN 0.904 nan 8.190 nan 0.000 0.430 207 T N -3.904 110.668 114.554 0.030 0.000 3.243 207 T HA 0.193 4.545 4.350 0.002 0.000 0.264 207 T C 1.240 176.012 174.700 0.121 0.000 1.000 207 T CA 0.476 62.612 62.100 0.059 0.000 0.901 207 T CB -0.523 68.363 68.868 0.030 0.000 1.083 207 T HN 0.562 nan 8.240 nan 0.000 0.559 208 H N 2.301 121.404 119.070 0.055 0.000 2.321 208 H HA -0.055 4.502 4.556 0.001 0.000 0.300 208 H C 2.010 177.386 175.328 0.079 0.000 1.087 208 H CA 2.405 58.490 56.048 0.062 0.000 1.319 208 H CB -0.586 29.233 29.762 0.094 0.000 1.379 208 H HN 0.315 nan 8.280 nan 0.000 0.501 209 T N 1.182 115.806 114.554 0.117 0.000 2.788 209 T HA -0.104 4.248 4.350 0.002 0.000 0.268 209 T C 2.253 177.026 174.700 0.121 0.000 1.044 209 T CA 1.379 63.585 62.100 0.176 0.000 1.139 209 T CB -0.265 68.844 68.868 0.401 0.000 0.867 209 T HN 0.248 nan 8.240 nan 0.000 0.454 210 L N 0.303 121.583 121.223 0.096 0.000 2.046 210 L HA -0.064 4.277 4.340 0.002 0.000 0.208 210 L C 2.860 179.735 176.870 0.008 0.000 1.077 210 L CA 1.375 56.256 54.840 0.069 0.000 0.747 210 L CB -0.528 41.574 42.059 0.071 0.000 0.896 210 L HN 0.162 nan 8.230 nan 0.000 0.432 211 R N 0.027 120.509 120.500 -0.031 0.000 2.092 211 R HA -0.091 4.250 4.340 0.002 0.000 0.231 211 R C 2.313 178.517 176.300 -0.160 0.000 1.119 211 R CA 1.045 57.108 56.100 -0.062 0.000 0.970 211 R CB -0.294 29.994 30.300 -0.020 0.000 0.864 211 R HN 0.328 nan 8.270 nan 0.000 0.440 212 L N -0.538 120.486 121.223 -0.333 0.000 2.056 212 L HA -0.170 4.171 4.340 0.002 0.000 0.207 212 L C 2.054 178.622 176.870 -0.504 0.000 1.078 212 L CA 1.228 55.732 54.840 -0.560 0.000 0.749 212 L CB -0.322 41.119 42.059 -1.029 0.000 0.901 212 L HN 0.343 nan 8.230 nan 0.000 0.433 213 H N -2.022 117.008 119.070 -0.067 0.000 2.695 213 H HA 0.285 4.842 4.556 0.002 0.000 0.267 213 H C 1.961 177.271 175.328 -0.030 0.000 0.973 213 H CA 0.838 56.862 56.048 -0.041 0.000 1.223 213 H CB 0.590 30.337 29.762 -0.024 0.000 1.442 213 H HN 0.233 nan 8.280 nan 0.000 0.478 214 A N 1.057 123.928 122.820 0.084 0.000 1.909 214 A HA 0.043 4.364 4.320 0.002 0.000 0.209 214 A C 2.078 179.673 177.584 0.017 0.000 1.247 214 A CA 0.330 52.395 52.037 0.046 0.000 0.660 214 A CB -0.309 18.718 19.000 0.044 0.000 0.910 214 A HN 0.066 nan 8.150 nan 0.000 0.465 215 L N 0.421 121.649 121.223 0.008 0.000 2.017 215 L HA -0.061 4.280 4.340 0.002 0.000 0.208 215 L C -0.509 176.357 176.870 -0.007 0.000 1.073 215 L CA 2.082 56.922 54.840 0.000 0.000 0.745 215 L CB -2.121 39.938 42.059 -0.001 0.000 0.894 215 L HN 0.214 nan 8.230 nan 0.000 0.432 216 P HA -0.110 nan 4.420 nan 0.000 0.221 216 P C 0.524 177.819 177.300 -0.009 0.000 1.145 216 P CA 1.247 64.338 63.100 -0.016 0.000 0.795 216 P CB 0.081 31.763 31.700 -0.029 0.000 0.775 217 D N -2.502 117.896 120.400 -0.003 0.000 2.395 217 D HA 0.196 4.837 4.640 0.002 0.000 0.213 217 D C 1.287 177.584 176.300 -0.004 0.000 1.110 217 D CA 0.389 54.388 54.000 -0.002 0.000 0.835 217 D CB -0.113 40.688 40.800 0.002 0.000 0.965 217 D HN 0.041 nan 8.370 nan 0.000 0.505 218 G N 1.360 110.157 108.800 -0.005 0.000 2.179 218 G HA2 -0.296 3.665 3.960 0.002 0.000 0.257 218 G HA3 -0.296 3.665 3.960 0.002 0.000 0.257 218 G C 0.281 175.176 174.900 -0.010 0.000 1.010 218 G CA 0.042 45.137 45.100 -0.008 0.000 0.736 218 G HN 0.334 nan 8.290 nan 0.000 0.513 219 L N 0.069 121.288 121.223 -0.006 0.000 2.397 219 L HA 0.421 4.763 4.340 0.002 0.000 0.271 219 L C 1.506 178.368 176.870 -0.014 0.000 1.148 219 L CA -0.920 53.913 54.840 -0.011 0.000 0.825 219 L CB 0.730 42.786 42.059 -0.006 0.000 1.117 219 L HN 0.057 nan 8.230 nan 0.000 0.456 220 L N 4.309 125.518 121.223 -0.024 0.000 2.514 220 L HA 0.057 4.398 4.340 0.002 0.000 0.280 220 L C 0.240 177.095 176.870 -0.025 0.000 1.223 220 L CA 0.448 55.270 54.840 -0.030 0.000 0.864 220 L CB -0.088 41.946 42.059 -0.041 0.000 1.118 220 L HN 0.816 nan 8.230 nan 0.000 0.494 221 N N 1.917 120.607 118.700 -0.017 0.000 2.745 221 N HA 0.588 5.330 4.740 0.002 0.000 0.256 221 N C -1.775 173.746 175.510 0.018 0.000 1.268 221 N CA -0.621 52.430 53.050 0.001 0.000 0.887 221 N CB 2.433 40.933 38.487 0.023 0.000 1.575 221 N HN 0.391 nan 8.380 nan 0.000 0.496 222 V N 0.480 120.413 119.914 0.032 0.000 3.167 222 V HA 0.573 4.694 4.120 0.002 0.000 0.293 222 V C -1.535 174.602 176.094 0.073 0.000 1.379 222 V CA -0.833 61.502 62.300 0.059 0.000 1.019 222 V CB 2.402 34.251 31.823 0.044 0.000 1.115 222 V HN 0.881 nan 8.190 nan 0.000 0.442 223 M N 6.180 125.831 119.600 0.085 0.000 2.227 223 M HA 0.652 5.133 4.480 0.002 0.000 0.335 223 M C -1.847 174.515 176.300 0.103 0.000 1.053 223 M CA -0.558 54.803 55.300 0.101 0.000 0.973 223 M CB 1.395 34.027 32.600 0.053 0.000 1.623 223 M HN 0.539 nan 8.290 nan 0.000 0.434 224 I N 4.410 125.072 120.570 0.154 0.000 2.354 224 I HA 0.414 4.586 4.170 0.002 0.000 0.292 224 I C -0.304 175.938 176.117 0.209 0.000 0.989 224 I CA -0.340 61.055 61.300 0.158 0.000 1.188 224 I CB 1.448 39.541 38.000 0.155 0.000 1.342 224 I HN 0.700 nan 8.210 nan 0.000 0.457 225 E N 6.202 126.519 120.200 0.196 0.000 2.133 225 E HA 0.456 4.807 4.350 0.002 0.000 0.274 225 E C -0.727 176.127 176.600 0.424 0.000 0.930 225 E CA -0.663 55.923 56.400 0.310 0.000 0.770 225 E CB 2.567 32.337 29.700 0.116 0.000 1.104 225 E HN 0.271 nan 8.360 nan 0.000 0.403 226 I N 2.365 123.140 120.570 0.343 0.000 2.378 226 I HA 0.302 4.473 4.170 0.002 0.000 0.291 226 I C 0.717 176.610 176.117 -0.374 0.000 0.992 226 I CA -0.806 60.551 61.300 0.094 0.000 1.154 226 I CB 1.225 39.240 38.000 0.025 0.000 1.315 226 I HN 0.263 nan 8.210 nan 0.000 0.448 227 R N 4.372 124.442 120.500 -0.717 0.000 2.458 227 R HA -0.035 4.306 4.340 0.002 0.000 0.303 227 R C 1.216 177.174 176.300 -0.569 0.000 1.013 227 R CA -0.010 55.374 56.100 -1.192 0.000 1.026 227 R CB 0.491 30.354 30.300 -0.728 0.000 0.948 227 R HN 0.696 nan 8.270 nan 0.000 0.417 228 N N 3.271 121.665 118.700 -0.509 0.000 2.453 228 N HA -0.212 4.529 4.740 0.002 0.000 0.183 228 N C 0.704 176.109 175.510 -0.175 0.000 1.041 228 N CA 1.444 54.326 53.050 -0.278 0.000 0.900 228 N CB -0.037 38.307 38.487 -0.240 0.000 0.961 228 N HN 0.673 nan 8.380 nan 0.000 0.443 229 D N 1.131 121.438 120.400 -0.155 0.000 2.219 229 D HA -0.154 4.487 4.640 0.002 0.000 0.205 229 D C 1.601 177.859 176.300 -0.069 0.000 0.970 229 D CA 0.566 54.522 54.000 -0.073 0.000 0.851 229 D CB -0.527 40.263 40.800 -0.016 0.000 0.943 229 D HN 0.374 nan 8.370 nan 0.000 0.488 230 L N 0.414 121.576 121.223 -0.101 0.000 2.551 230 L HA 0.087 4.428 4.340 0.002 0.000 0.228 230 L C 1.529 178.359 176.870 -0.066 0.000 1.153 230 L CA 0.532 55.323 54.840 -0.081 0.000 0.851 230 L CB -0.438 41.561 42.059 -0.100 0.000 0.959 230 L HN 0.169 nan 8.230 nan 0.000 0.451 231 I N -5.594 114.932 120.570 -0.072 0.000 3.336 231 I HA 0.372 4.543 4.170 0.002 0.000 0.323 231 I C 1.328 177.416 176.117 -0.049 0.000 1.520 231 I CA -0.241 61.026 61.300 -0.055 0.000 0.959 231 I CB 0.212 38.177 38.000 -0.059 0.000 1.463 231 I HN -0.137 nan 8.210 nan 0.000 0.571 232 A N 1.517 124.313 122.820 -0.039 0.000 2.119 232 A HA 0.110 4.431 4.320 0.002 0.000 0.216 232 A C 0.823 178.408 177.584 0.001 0.000 1.152 232 A CA 1.417 53.442 52.037 -0.019 0.000 0.708 232 A CB -0.574 18.419 19.000 -0.011 0.000 0.805 232 A HN 0.804 nan 8.150 nan 0.000 0.460 233 N N -2.632 116.066 118.700 -0.003 0.000 2.697 233 N HA 0.341 5.083 4.740 0.002 0.000 0.272 233 N C -0.006 175.504 175.510 -0.000 0.000 1.381 233 N CA -0.417 52.636 53.050 0.004 0.000 0.797 233 N CB 0.429 38.919 38.487 0.005 0.000 1.523 233 N HN -0.005 nan 8.380 nan 0.000 0.518 234 E N -0.836 119.365 120.200 0.002 0.000 2.110 234 E HA -0.093 4.258 4.350 0.002 0.000 0.193 234 E C 1.587 178.183 176.600 -0.005 0.000 0.988 234 E CA 1.463 57.862 56.400 -0.002 0.000 0.804 234 E CB -0.375 29.324 29.700 -0.002 0.000 0.745 234 E HN 0.750 nan 8.360 nan 0.000 0.458 235 G N 0.977 109.774 108.800 -0.005 0.000 2.403 235 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 235 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 235 G C 1.274 176.170 174.900 -0.007 0.000 1.154 235 G CA 0.360 45.456 45.100 -0.006 0.000 0.784 235 G HN 0.180 nan 8.290 nan 0.000 0.538 236 E N 0.175 120.369 120.200 -0.009 0.000 2.106 236 E HA -0.120 4.231 4.350 0.002 0.000 0.192 236 E C 2.625 179.220 176.600 -0.009 0.000 0.984 236 E CA 0.842 57.234 56.400 -0.013 0.000 0.806 236 E CB -0.081 29.607 29.700 -0.020 0.000 0.750 236 E HN 0.509 nan 8.360 nan 0.000 0.458 237 Q N 0.432 120.228 119.800 -0.008 0.000 2.046 237 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 237 Q C 2.254 178.257 176.000 0.006 0.000 0.975 237 Q CA 1.431 57.233 55.803 -0.003 0.000 0.836 237 Q CB -0.175 28.559 28.738 -0.007 0.000 0.896 237 Q HN 0.231 nan 8.270 nan 0.000 0.428 238 A N 0.890 123.709 122.820 -0.001 0.000 1.972 238 A HA -0.124 4.198 4.320 0.002 0.000 0.219 238 A C 2.223 179.814 177.584 0.011 0.000 1.169 238 A CA 1.574 53.609 52.037 -0.005 0.000 0.635 238 A CB -0.705 18.286 19.000 -0.015 0.000 0.810 238 A HN 0.401 nan 8.150 nan 0.000 0.446 239 A N -0.119 122.711 122.820 0.017 0.000 1.897 239 A HA 0.017 4.338 4.320 0.002 0.000 0.215 239 A C 1.963 179.594 177.584 0.077 0.000 1.181 239 A CA 1.462 53.520 52.037 0.034 0.000 0.620 239 A CB -0.384 18.622 19.000 0.011 0.000 0.821 239 A HN 0.384 nan 8.150 nan 0.000 0.443 240 I N 0.049 120.657 120.570 0.065 0.000 2.315 240 I HA -0.170 4.001 4.170 0.002 0.000 0.248 240 I C 2.868 179.087 176.117 0.171 0.000 1.117 240 I CA 1.299 62.669 61.300 0.117 0.000 1.404 240 I CB -1.557 36.478 38.000 0.060 0.000 1.071 240 I HN 0.354 nan 8.210 nan 0.000 0.419 241 A N 0.984 123.866 122.820 0.103 0.000 1.933 241 A HA -0.074 4.247 4.320 0.002 0.000 0.218 241 A C 2.496 180.133 177.584 0.089 0.000 1.175 241 A CA 1.783 53.874 52.037 0.091 0.000 0.628 241 A CB -1.230 17.788 19.000 0.031 0.000 0.814 241 A HN 0.414 nan 8.150 nan 0.000 0.444 242 G N -1.325 107.518 108.800 0.072 0.000 2.402 242 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 242 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 242 G C 1.439 176.424 174.900 0.141 0.000 1.162 242 G CA 1.063 46.201 45.100 0.064 0.000 0.777 242 G HN 0.485 nan 8.290 nan 0.000 0.539 243 F N 1.375 121.353 119.950 0.046 0.000 2.051 243 F HA -0.005 4.522 4.527 0.000 0.000 0.296 243 F C 2.458 178.305 175.800 0.078 0.000 1.122 243 F CA 1.342 59.374 58.000 0.053 0.000 1.201 243 F CB -0.372 38.653 39.000 0.042 0.000 0.978 243 F HN 0.037 nan 8.300 nan 0.000 0.472 244 L N -0.314 120.967 121.223 0.097 0.000 2.079 244 L HA -0.287 4.054 4.340 0.002 0.000 0.210 244 L C 2.776 179.683 176.870 0.062 0.000 1.081 244 L CA 1.785 56.647 54.840 0.036 0.000 0.752 244 L CB -1.178 41.001 42.059 0.201 0.000 0.896 244 L HN 0.370 nan 8.230 nan 0.000 0.433 245 H N 0.356 119.418 119.070 -0.013 0.000 2.353 245 H HA -0.140 4.417 4.556 0.002 0.000 0.300 245 H C 1.982 177.239 175.328 -0.119 0.000 1.090 245 H CA 1.533 57.497 56.048 -0.139 0.000 1.327 245 H CB 0.388 29.924 29.762 -0.377 0.000 1.383 245 H HN 0.312 nan 8.280 nan 0.000 0.508 246 E N 0.734 120.891 120.200 -0.072 0.000 2.072 246 E HA -0.114 4.237 4.350 0.002 0.000 0.191 246 E C 2.516 179.003 176.600 -0.188 0.000 0.985 246 E CA 0.269 56.595 56.400 -0.122 0.000 0.801 246 E CB -0.518 29.146 29.700 -0.059 0.000 0.750 246 E HN 0.327 nan 8.360 nan 0.000 0.452 247 L N 0.766 121.812 121.223 -0.295 0.000 1.970 247 L HA -0.127 4.214 4.340 0.002 0.000 0.212 247 L C 2.485 179.272 176.870 -0.137 0.000 1.071 247 L CA 1.865 56.527 54.840 -0.297 0.000 0.751 247 L CB -0.575 41.185 42.059 -0.498 0.000 0.889 247 L HN 0.124 nan 8.230 nan 0.000 0.432 248 M N -1.573 117.990 119.600 -0.062 0.000 2.200 248 M HA -0.045 4.436 4.480 0.002 0.000 0.265 248 M C 2.010 178.323 176.300 0.021 0.000 1.066 248 M CA 1.715 57.022 55.300 0.011 0.000 1.127 248 M CB -0.506 32.149 32.600 0.091 0.000 1.379 248 M HN 0.350 nan 8.290 nan 0.000 0.420 249 G N 0.863 109.672 108.800 0.015 0.000 2.446 249 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 249 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 249 G C 1.538 176.410 174.900 -0.046 0.000 1.168 249 G CA 0.837 45.915 45.100 -0.038 0.000 0.771 249 G HN 0.334 nan 8.290 nan 0.000 0.551 250 K N 0.895 121.255 120.400 -0.066 0.000 2.103 250 K HA 0.130 4.451 4.320 0.002 0.000 0.204 250 K C 2.910 179.487 176.600 -0.038 0.000 1.052 250 K CA 1.024 57.282 56.287 -0.048 0.000 0.945 250 K CB -0.749 31.719 32.500 -0.054 0.000 0.722 250 K HN 0.263 nan 8.250 nan 0.000 0.443 251 A N 1.939 124.732 122.820 -0.044 0.000 1.865 251 A HA -0.155 4.166 4.320 0.002 0.000 0.217 251 A C 2.376 179.940 177.584 -0.033 0.000 1.191 251 A CA 1.427 53.441 52.037 -0.037 0.000 0.623 251 A CB -0.830 18.146 19.000 -0.041 0.000 0.826 251 A HN 0.182 nan 8.150 nan 0.000 0.444 252 L N -0.373 120.831 121.223 -0.032 0.000 2.042 252 L HA -0.190 4.151 4.340 0.002 0.000 0.210 252 L C 2.882 179.740 176.870 -0.021 0.000 1.076 252 L CA 1.524 56.346 54.840 -0.030 0.000 0.749 252 L CB -0.448 41.593 42.059 -0.030 0.000 0.893 252 L HN 0.347 nan 8.230 nan 0.000 0.432 253 S N -0.314 115.377 115.700 -0.016 0.000 2.368 253 S HA -0.178 4.293 4.470 0.002 0.000 0.225 253 S C 2.172 176.763 174.600 -0.015 0.000 1.030 253 S CA 1.562 59.755 58.200 -0.013 0.000 0.999 253 S CB -0.287 62.907 63.200 -0.011 0.000 0.844 253 S HN 0.635 nan 8.310 nan 0.000 0.459 254 S N 1.476 117.165 115.700 -0.019 0.000 2.423 254 S HA 0.083 4.555 4.470 0.002 0.000 0.231 254 S C 1.679 176.268 174.600 -0.019 0.000 1.014 254 S CA 0.636 58.826 58.200 -0.018 0.000 0.965 254 S CB -0.584 62.604 63.200 -0.019 0.000 0.785 254 S HN 0.477 nan 8.310 nan 0.000 0.495 255 I N 1.417 121.974 120.570 -0.022 0.000 2.761 255 I HA 0.023 4.194 4.170 0.002 0.000 0.261 255 I C 1.479 177.584 176.117 -0.020 0.000 1.198 255 I CA 0.360 61.646 61.300 -0.024 0.000 1.482 255 I CB -0.274 37.709 38.000 -0.029 0.000 1.100 255 I HN 0.359 nan 8.210 nan 0.000 0.445 256 E N 0.000 120.190 120.200 -0.017 0.000 2.725 256 E HA 0.000 4.351 4.350 0.002 0.000 0.291 256 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 256 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440