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 3g1u_1_C DATA FIRST_RESID 3 DATA SEQUENCE DYKVKDISLA EWGRKAIELA ENEMPGLMEL RREYGPSQPL KGAKIAGCLH DATA SEQUENCE MTVQTAVLIE TLKALGAELR WSSCNIFSTQ DNAAAAIAKT GVPVFAWKGE DATA SEQUENCE TDEEYEWCIA QTVKGFSGDG LPNMILDDGG DLTNLVIDRY PELVPKIFGI DATA SEQUENCE SEETTTGVKN LYKRLSKGNL PISAINVNDX XXKSKFDNLY GCRESLVDGI DATA SEQUENCE KRATDVMIAG KTCCVCGYGD VGKGCAAALR AFGARVVVTE VDPINALQAS DATA SEQUENCE MEGYQVALVE DVMADAHIFV TTTGNDDIIT SDHFPHMRDD AIVCNIGHFD DATA SEQUENCE TEIQVGWLEA NAKEHVEIKP QVDRYTMENG RHIILLAKGR LVNLGCASGH DATA SEQUENCE PSFVMSNSFT NQVLAQIELW SNRDNGKYPR GDKAGVFFLP KALDEKVAAL DATA SEQUENCE HLAHVGAKLT KLTPKQAEYI NCPVXXPFK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.289 176.300 -0.019 0.000 2.045 3 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 3 D CB 0.000 40.830 40.800 0.051 0.000 0.688 4 Y N -1.561 118.692 120.300 -0.077 0.000 2.741 4 Y HA 0.602 5.150 4.550 -0.002 0.000 0.339 4 Y C -1.748 174.115 175.900 -0.063 0.000 1.226 4 Y CA -1.223 56.623 58.100 -0.423 0.000 1.072 4 Y CB 1.045 39.294 38.460 -0.352 0.000 1.331 4 Y HN -0.075 nan 8.280 nan 0.000 0.453 5 K N 2.465 123.015 120.400 0.249 0.000 2.687 5 K HA 0.646 4.964 4.320 -0.002 0.000 0.249 5 K C -1.675 175.191 176.600 0.442 0.000 0.994 5 K CA -0.587 55.947 56.287 0.412 0.000 0.913 5 K CB 1.987 34.879 32.500 0.654 0.000 1.202 5 K HN 0.887 nan 8.250 nan 0.000 0.460 6 V N 0.246 120.322 119.914 0.270 0.000 3.155 6 V HA 0.500 4.618 4.120 -0.002 0.000 0.313 6 V C 1.033 177.156 176.094 0.048 0.000 1.162 6 V CA -0.810 61.641 62.300 0.251 0.000 1.048 6 V CB 1.831 33.732 31.823 0.130 0.000 1.092 6 V HN 0.712 nan 8.190 nan 0.000 0.447 7 K N 0.082 120.545 120.400 0.106 0.000 2.025 7 K HA -0.012 4.306 4.320 -0.002 0.000 0.207 7 K C 0.347 176.947 176.600 0.001 0.000 1.049 7 K CA 2.211 58.501 56.287 0.004 0.000 0.933 7 K CB 0.051 32.629 32.500 0.129 0.000 0.714 7 K HN 0.913 nan 8.250 nan 0.000 0.438 8 D N -0.636 119.792 120.400 0.046 0.000 2.296 8 D HA 0.025 4.663 4.640 -0.002 0.000 0.224 8 D C -0.294 176.036 176.300 0.051 0.000 1.324 8 D CA -0.277 53.752 54.000 0.050 0.000 0.940 8 D CB 0.526 41.366 40.800 0.068 0.000 1.492 8 D HN 0.109 nan 8.370 nan 0.000 0.531 9 I N 2.620 123.218 120.570 0.046 0.000 2.800 9 I HA -0.161 4.008 4.170 -0.002 0.000 0.266 9 I C 1.832 177.965 176.117 0.027 0.000 1.249 9 I CA 1.513 62.823 61.300 0.017 0.000 1.458 9 I CB 0.099 38.127 38.000 0.047 0.000 1.093 9 I HN 0.368 nan 8.210 nan 0.000 0.466 10 S N -0.796 114.933 115.700 0.049 0.000 2.603 10 S HA 0.073 4.542 4.470 -0.002 0.000 0.220 10 S C 1.501 176.156 174.600 0.092 0.000 0.967 10 S CA 0.137 58.371 58.200 0.057 0.000 0.920 10 S CB -0.541 62.689 63.200 0.051 0.000 0.773 10 S HN 0.501 nan 8.310 nan 0.000 0.529 11 L N 0.549 121.837 121.223 0.108 0.000 2.592 11 L HA 0.353 4.691 4.340 -0.002 0.000 0.227 11 L C 2.679 179.629 176.870 0.134 0.000 1.127 11 L CA 0.423 55.375 54.840 0.187 0.000 0.884 11 L CB -0.482 41.698 42.059 0.203 0.000 1.065 11 L HN 0.431 nan 8.230 nan 0.000 0.457 12 A N 0.633 123.489 122.820 0.061 0.000 1.908 12 A HA -0.271 4.047 4.320 -0.002 0.000 0.218 12 A C 2.250 179.863 177.584 0.048 0.000 1.181 12 A CA 2.044 54.090 52.037 0.014 0.000 0.627 12 A CB -0.335 18.654 19.000 -0.018 0.000 0.818 12 A HN 0.484 nan 8.150 nan 0.000 0.445 13 E N -1.499 118.754 120.200 0.089 0.000 2.058 13 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 13 E C 1.802 178.511 176.600 0.182 0.000 0.997 13 E CA 1.545 58.008 56.400 0.105 0.000 0.801 13 E CB -0.315 29.443 29.700 0.096 0.000 0.746 13 E HN 0.763 nan 8.360 nan 0.000 0.450 14 W N 1.313 122.613 121.300 0.000 0.000 2.354 14 W HA -0.046 4.613 4.660 -0.003 0.000 0.315 14 W C 2.096 178.618 176.519 0.006 0.000 1.206 14 W CA 2.110 59.459 57.345 0.006 0.000 1.290 14 W CB -1.151 28.316 29.460 0.011 0.000 1.152 14 W HN 0.168 nan 8.180 nan 0.000 0.489 15 G N 0.744 109.513 108.800 -0.052 0.000 2.599 15 G HA2 -0.428 3.530 3.960 -0.002 0.000 0.219 15 G HA3 -0.428 3.530 3.960 -0.002 0.000 0.219 15 G C 1.647 176.493 174.900 -0.091 0.000 1.193 15 G CA 1.971 46.956 45.100 -0.191 0.000 0.778 15 G HN 0.276 nan 8.290 nan 0.000 0.589 16 R N 0.903 121.389 120.500 -0.023 0.000 2.103 16 R HA -0.028 4.311 4.340 -0.002 0.000 0.242 16 R C 2.518 178.827 176.300 0.016 0.000 1.142 16 R CA 1.964 58.058 56.100 -0.009 0.000 0.960 16 R CB -0.595 29.707 30.300 0.004 0.000 0.858 16 R HN 0.434 nan 8.270 nan 0.000 0.439 17 K N -0.677 119.760 120.400 0.061 0.000 2.097 17 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 17 K C 1.989 178.629 176.600 0.067 0.000 1.049 17 K CA 1.450 57.786 56.287 0.082 0.000 0.933 17 K CB -0.171 32.413 32.500 0.140 0.000 0.717 17 K HN 0.287 nan 8.250 nan 0.000 0.442 18 A N 1.190 124.034 122.820 0.040 0.000 1.897 18 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 18 A C 2.071 179.649 177.584 -0.009 0.000 1.181 18 A CA 1.015 53.056 52.037 0.006 0.000 0.620 18 A CB -0.446 18.490 19.000 -0.106 0.000 0.821 18 A HN 0.150 nan 8.150 nan 0.000 0.443 19 I N -0.260 120.291 120.570 -0.031 0.000 2.208 19 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 19 I C 2.558 178.673 176.117 -0.003 0.000 1.097 19 I CA 1.860 63.144 61.300 -0.027 0.000 1.363 19 I CB -0.261 37.710 38.000 -0.048 0.000 1.051 19 I HN 0.586 nan 8.210 nan 0.000 0.413 20 E N 1.108 121.312 120.200 0.007 0.000 2.077 20 E HA -0.244 4.104 4.350 -0.002 0.000 0.193 20 E C 2.230 178.847 176.600 0.029 0.000 0.989 20 E CA 1.274 57.684 56.400 0.017 0.000 0.800 20 E CB 0.062 29.775 29.700 0.023 0.000 0.746 20 E HN 0.248 nan 8.360 nan 0.000 0.452 21 L N 1.122 122.367 121.223 0.038 0.000 2.046 21 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 21 L C 2.541 179.440 176.870 0.049 0.000 1.077 21 L CA 1.972 56.842 54.840 0.050 0.000 0.747 21 L CB -1.150 40.945 42.059 0.059 0.000 0.896 21 L HN 0.243 nan 8.230 nan 0.000 0.432 22 A N -0.768 122.076 122.820 0.039 0.000 1.883 22 A HA -0.270 4.048 4.320 -0.002 0.000 0.217 22 A C 2.237 179.843 177.584 0.037 0.000 1.186 22 A CA 1.865 53.927 52.037 0.042 0.000 0.624 22 A CB -0.627 18.392 19.000 0.033 0.000 0.822 22 A HN 0.497 nan 8.150 nan 0.000 0.444 23 E N -0.274 119.942 120.200 0.026 0.000 2.114 23 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 23 E C 1.717 178.327 176.600 0.017 0.000 1.008 23 E CA 1.352 57.763 56.400 0.019 0.000 0.810 23 E CB -0.224 29.485 29.700 0.014 0.000 0.739 23 E HN 0.538 nan 8.360 nan 0.000 0.456 24 N N 0.472 119.190 118.700 0.030 0.000 2.364 24 N HA -0.121 4.617 4.740 -0.002 0.000 0.183 24 N C 1.070 176.572 175.510 -0.014 0.000 1.022 24 N CA 0.777 53.852 53.050 0.041 0.000 0.883 24 N CB 0.107 38.640 38.487 0.077 0.000 0.965 24 N HN 0.162 nan 8.380 nan 0.000 0.438 25 E N -0.475 119.714 120.200 -0.019 0.000 2.463 25 E HA 0.178 4.526 4.350 -0.002 0.000 0.193 25 E C 0.074 176.683 176.600 0.015 0.000 1.041 25 E CA 0.086 56.449 56.400 -0.062 0.000 0.879 25 E CB 0.341 30.089 29.700 0.079 0.000 0.997 25 E HN 0.377 nan 8.360 nan 0.000 0.478 26 M N 1.149 120.744 119.600 -0.007 0.000 3.124 26 M HA 0.177 4.655 4.480 -0.002 0.000 0.298 26 M C -1.931 174.355 176.300 -0.024 0.000 1.403 26 M CA -1.353 53.963 55.300 0.026 0.000 0.651 26 M CB 1.390 34.018 32.600 0.048 0.000 1.412 26 M HN -0.221 nan 8.290 nan 0.000 0.477 27 P HA -0.117 nan 4.420 nan 0.000 0.219 27 P C 1.454 178.613 177.300 -0.236 0.000 1.146 27 P CA 1.540 64.553 63.100 -0.145 0.000 0.808 27 P CB 0.084 31.703 31.700 -0.135 0.000 0.779 28 G N 0.951 109.505 108.800 -0.410 0.000 2.480 28 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 28 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 28 G C 1.687 176.561 174.900 -0.043 0.000 1.200 28 G CA 0.686 45.627 45.100 -0.265 0.000 0.782 28 G HN 0.230 nan 8.290 nan 0.000 0.554 29 L N -0.016 121.217 121.223 0.016 0.000 2.046 29 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 29 L C 3.130 180.009 176.870 0.016 0.000 1.077 29 L CA 0.829 55.690 54.840 0.034 0.000 0.747 29 L CB -0.356 41.739 42.059 0.059 0.000 0.896 29 L HN 0.166 nan 8.230 nan 0.000 0.432 30 M N -0.230 119.370 119.600 -0.001 0.000 2.159 30 M HA -0.179 4.300 4.480 -0.002 0.000 0.263 30 M C 2.611 178.915 176.300 0.007 0.000 1.063 30 M CA 2.244 57.544 55.300 0.001 0.000 1.110 30 M CB -1.531 31.066 32.600 -0.005 0.000 1.374 30 M HN 0.395 nan 8.290 nan 0.000 0.411 31 E N 0.654 120.851 120.200 -0.005 0.000 2.150 31 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 31 E C 2.128 178.765 176.600 0.061 0.000 0.985 31 E CA 1.026 57.432 56.400 0.010 0.000 0.814 31 E CB -0.886 28.804 29.700 -0.017 0.000 0.752 31 E HN 0.592 nan 8.360 nan 0.000 0.466 32 L N -0.528 120.749 121.223 0.090 0.000 2.093 32 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 32 L C 3.000 179.982 176.870 0.187 0.000 1.085 32 L CA 1.372 56.329 54.840 0.195 0.000 0.755 32 L CB -0.356 41.773 42.059 0.116 0.000 0.904 32 L HN 0.286 nan 8.230 nan 0.000 0.435 33 R N -0.494 120.061 120.500 0.091 0.000 2.096 33 R HA -0.192 4.146 4.340 -0.002 0.000 0.240 33 R C 2.495 178.835 176.300 0.067 0.000 1.139 33 R CA 1.300 57.441 56.100 0.067 0.000 0.952 33 R CB -0.380 29.938 30.300 0.030 0.000 0.854 33 R HN 0.250 nan 8.270 nan 0.000 0.436 34 R N 0.987 121.515 120.500 0.047 0.000 2.073 34 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 34 R C 2.050 178.356 176.300 0.010 0.000 1.134 34 R CA 1.593 57.707 56.100 0.024 0.000 0.952 34 R CB -0.189 30.118 30.300 0.011 0.000 0.850 34 R HN 0.346 nan 8.270 nan 0.000 0.433 35 E N -1.017 119.187 120.200 0.008 0.000 2.112 35 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 35 E C 1.001 177.481 176.600 -0.200 0.000 0.979 35 E CA 0.898 57.230 56.400 -0.113 0.000 0.814 35 E CB 0.128 29.725 29.700 -0.172 0.000 0.762 35 E HN 0.375 nan 8.360 nan 0.000 0.460 36 Y N -0.883 119.421 120.300 0.006 0.000 2.449 36 Y HA 0.247 4.795 4.550 -0.002 0.000 0.254 36 Y C 1.997 177.902 175.900 0.009 0.000 1.140 36 Y CA 0.219 58.325 58.100 0.011 0.000 1.272 36 Y CB 0.377 38.846 38.460 0.014 0.000 1.114 36 Y HN 0.104 nan 8.280 nan 0.000 0.525 37 G N 1.815 110.689 108.800 0.123 0.000 2.514 37 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.217 37 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.217 37 G C -0.504 174.428 174.900 0.053 0.000 1.198 37 G CA 0.991 46.135 45.100 0.073 0.000 0.780 37 G HN 0.250 nan 8.290 nan 0.000 0.565 38 P HA -0.124 nan 4.420 nan 0.000 0.216 38 P C 2.318 179.638 177.300 0.034 0.000 1.153 38 P CA 2.321 65.434 63.100 0.022 0.000 0.858 38 P CB -0.185 31.517 31.700 0.003 0.000 0.789 39 S N -2.576 113.154 115.700 0.049 0.000 2.528 39 S HA -0.026 4.443 4.470 -0.002 0.000 0.219 39 S C 0.728 175.381 174.600 0.089 0.000 0.985 39 S CA 0.066 58.305 58.200 0.064 0.000 0.914 39 S CB -0.769 62.472 63.200 0.068 0.000 0.776 39 S HN 0.049 nan 8.310 nan 0.000 0.526 40 Q N 0.911 120.768 119.800 0.094 0.000 2.439 40 Q HA -0.102 4.237 4.340 -0.002 0.000 0.325 40 Q C -1.749 174.314 176.000 0.104 0.000 1.372 40 Q CA 0.936 56.788 55.803 0.082 0.000 0.909 40 Q CB -1.993 26.779 28.738 0.058 0.000 1.167 40 Q HN 0.518 nan 8.270 nan 0.000 0.418 41 P HA -0.142 nan 4.420 nan 0.000 0.223 41 P C 1.090 178.496 177.300 0.176 0.000 1.144 41 P CA 1.016 64.218 63.100 0.169 0.000 0.783 41 P CB 0.162 31.962 31.700 0.167 0.000 0.771 42 L N -1.368 119.870 121.223 0.026 0.000 2.728 42 L HA 0.210 4.549 4.340 -0.002 0.000 0.238 42 L C 1.186 177.901 176.870 -0.259 0.000 1.143 42 L CA -0.378 54.341 54.840 -0.202 0.000 0.937 42 L CB -0.143 41.777 42.059 -0.233 0.000 1.225 42 L HN -0.155 nan 8.230 nan 0.000 0.507 43 K N 1.199 121.582 120.400 -0.029 0.000 2.402 43 K HA 0.150 4.468 4.320 -0.002 0.000 0.279 43 K C 1.063 177.695 176.600 0.053 0.000 1.082 43 K CA 1.067 57.357 56.287 0.006 0.000 1.080 43 K CB 0.189 32.732 32.500 0.072 0.000 0.899 43 K HN 0.310 nan 8.250 nan 0.000 0.469 44 G N 2.430 111.187 108.800 -0.072 0.000 2.339 44 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.209 44 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.209 44 G C 0.072 174.643 174.900 -0.548 0.000 1.015 44 G CA -0.153 44.939 45.100 -0.014 0.000 0.635 44 G HN 0.879 nan 8.290 nan 0.000 0.499 45 A N 0.857 122.927 122.820 -1.250 0.000 2.546 45 A HA 0.531 4.850 4.320 -0.002 0.000 0.243 45 A C 0.389 177.619 177.584 -0.590 0.000 1.063 45 A CA 0.933 52.139 52.037 -1.385 0.000 0.757 45 A CB 0.084 18.332 19.000 -1.253 0.000 0.991 45 A HN 0.443 nan 8.150 nan 0.000 0.503 46 K N 2.829 122.936 120.400 -0.487 0.000 2.464 46 K HA 0.462 4.781 4.320 -0.002 0.000 0.252 46 K C -1.303 175.024 176.600 -0.456 0.000 1.000 46 K CA 0.097 56.092 56.287 -0.487 0.000 0.951 46 K CB 1.364 33.374 32.500 -0.816 0.000 1.183 46 K HN 0.654 nan 8.250 nan 0.000 0.445 47 I N 2.601 123.089 120.570 -0.137 0.000 2.312 47 I HA 0.249 4.417 4.170 -0.002 0.000 0.290 47 I C 0.205 176.382 176.117 0.102 0.000 1.008 47 I CA -0.683 60.586 61.300 -0.052 0.000 1.226 47 I CB 1.626 39.625 38.000 -0.002 0.000 1.371 47 I HN 0.549 nan 8.210 nan 0.000 0.468 48 A N 5.237 128.050 122.820 -0.012 0.000 2.354 48 A HA 0.657 4.975 4.320 -0.002 0.000 0.281 48 A C 0.409 177.792 177.584 -0.336 0.000 1.174 48 A CA -0.228 51.774 52.037 -0.059 0.000 0.828 48 A CB 0.109 19.047 19.000 -0.104 0.000 1.099 48 A HN 0.848 nan 8.150 nan 0.000 0.516 49 G N 0.094 108.505 108.800 -0.648 0.000 2.470 49 G HA2 0.479 4.438 3.960 -0.002 0.000 0.320 49 G HA3 0.479 4.438 3.960 -0.002 0.000 0.320 49 G C -0.914 173.153 174.900 -1.388 0.000 1.245 49 G CA -0.300 43.878 45.100 -1.537 0.000 0.935 49 G HN 1.045 nan 8.290 nan 0.000 0.476 50 C N 4.480 123.205 119.300 -0.958 0.000 2.801 50 C HA 0.792 5.250 4.460 -0.002 0.000 0.296 50 C C -0.740 174.045 174.990 -0.341 0.000 1.054 50 C CA -0.618 58.061 59.018 -0.565 0.000 1.442 50 C CB -1.562 25.968 27.740 -0.351 0.000 1.860 50 C HN 0.742 nan 8.230 nan 0.000 0.459 51 L N 6.102 127.214 121.223 -0.186 0.000 2.611 51 L HA 0.459 4.798 4.340 -0.002 0.000 0.260 51 L C -0.504 176.503 176.870 0.227 0.000 0.924 51 L CA -0.320 54.544 54.840 0.039 0.000 0.901 51 L CB 1.300 43.497 42.059 0.230 0.000 1.369 51 L HN 0.632 nan 8.230 nan 0.000 0.415 52 H N 4.489 123.705 119.070 0.243 0.000 3.199 52 H HA -0.145 4.410 4.556 -0.002 0.000 0.267 52 H C 0.256 175.712 175.328 0.213 0.000 0.848 52 H CA 0.424 56.590 56.048 0.196 0.000 1.426 52 H CB 0.311 30.160 29.762 0.144 0.000 1.350 52 H HN 0.449 nan 8.280 nan 0.000 0.527 53 M N 4.641 124.406 119.600 0.276 0.000 3.436 53 M HA 0.039 4.517 4.480 -0.002 0.000 0.240 53 M C 0.006 176.366 176.300 0.099 0.000 1.469 53 M CA -0.319 55.089 55.300 0.179 0.000 1.622 53 M CB -0.827 31.879 32.600 0.178 0.000 1.098 53 M HN 0.606 nan 8.290 nan 0.000 0.568 54 T N -1.824 112.792 114.554 0.103 0.000 2.936 54 T HA 0.457 4.805 4.350 -0.002 0.000 0.282 54 T C 1.234 175.937 174.700 0.006 0.000 1.003 54 T CA -0.914 61.222 62.100 0.059 0.000 1.005 54 T CB 0.944 69.874 68.868 0.104 0.000 1.097 54 T HN 0.124 nan 8.240 nan 0.000 0.532 55 V N 1.491 121.391 119.914 -0.023 0.000 2.317 55 V HA -0.250 3.869 4.120 -0.002 0.000 0.251 55 V C 2.899 179.004 176.094 0.019 0.000 1.065 55 V CA 2.213 64.491 62.300 -0.036 0.000 1.049 55 V CB -1.156 30.637 31.823 -0.049 0.000 0.651 55 V HN 0.823 nan 8.190 nan 0.000 0.450 56 Q N -0.347 119.509 119.800 0.093 0.000 2.079 56 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 56 Q C 2.353 178.548 176.000 0.326 0.000 0.974 56 Q CA 2.224 58.151 55.803 0.206 0.000 0.840 56 Q CB -0.960 27.898 28.738 0.199 0.000 0.898 56 Q HN 0.641 nan 8.270 nan 0.000 0.430 57 T N 0.705 115.411 114.554 0.252 0.000 2.746 57 T HA -0.163 4.185 4.350 -0.002 0.000 0.267 57 T C 1.843 176.360 174.700 -0.305 0.000 1.039 57 T CA 1.224 63.280 62.100 -0.073 0.000 1.142 57 T CB -0.487 68.361 68.868 -0.033 0.000 0.866 57 T HN 0.426 nan 8.240 nan 0.000 0.444 58 A N 1.184 123.878 122.820 -0.210 0.000 1.892 58 A HA -0.118 4.200 4.320 -0.002 0.000 0.218 58 A C 2.579 180.042 177.584 -0.201 0.000 1.188 58 A CA 1.785 53.676 52.037 -0.244 0.000 0.631 58 A CB -1.143 17.760 19.000 -0.162 0.000 0.822 58 A HN 0.380 nan 8.150 nan 0.000 0.447 59 V N -0.140 119.714 119.914 -0.100 0.000 2.407 59 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 59 V C 2.492 178.525 176.094 -0.100 0.000 1.055 59 V CA 1.921 64.185 62.300 -0.060 0.000 1.049 59 V CB -0.972 30.863 31.823 0.021 0.000 0.662 59 V HN 0.622 nan 8.190 nan 0.000 0.455 60 L N 0.176 121.301 121.223 -0.164 0.000 2.017 60 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 60 L C 2.195 178.856 176.870 -0.348 0.000 1.073 60 L CA 1.842 56.506 54.840 -0.294 0.000 0.745 60 L CB -0.579 41.054 42.059 -0.709 0.000 0.894 60 L HN 0.213 nan 8.230 nan 0.000 0.432 61 I N -0.303 119.967 120.570 -0.501 0.000 2.163 61 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 61 I C 2.336 178.285 176.117 -0.279 0.000 1.085 61 I CA 1.706 62.688 61.300 -0.531 0.000 1.347 61 I CB -0.347 37.234 38.000 -0.699 0.000 1.044 61 I HN 0.387 nan 8.210 nan 0.000 0.408 62 E N -0.194 119.876 120.200 -0.218 0.000 2.285 62 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 62 E C 2.033 178.576 176.600 -0.096 0.000 0.997 62 E CA 1.179 57.498 56.400 -0.135 0.000 0.845 62 E CB 0.024 29.657 29.700 -0.112 0.000 0.782 62 E HN 0.487 nan 8.360 nan 0.000 0.491 63 T N 1.542 116.037 114.554 -0.099 0.000 2.770 63 T HA -0.076 4.272 4.350 -0.002 0.000 0.263 63 T C 1.991 176.649 174.700 -0.070 0.000 1.039 63 T CA 0.657 62.718 62.100 -0.064 0.000 1.142 63 T CB -0.137 68.701 68.868 -0.050 0.000 0.868 63 T HN 0.083 nan 8.240 nan 0.000 0.435 64 L N 0.833 121.998 121.223 -0.097 0.000 2.042 64 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 64 L C 2.701 179.529 176.870 -0.071 0.000 1.076 64 L CA 1.490 56.280 54.840 -0.083 0.000 0.749 64 L CB -0.468 41.548 42.059 -0.071 0.000 0.893 64 L HN 0.228 nan 8.230 nan 0.000 0.432 65 K N 0.449 120.806 120.400 -0.071 0.000 2.057 65 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 65 K C 2.100 178.676 176.600 -0.040 0.000 1.050 65 K CA 1.273 57.528 56.287 -0.053 0.000 0.935 65 K CB -0.132 32.334 32.500 -0.058 0.000 0.715 65 K HN 0.242 nan 8.250 nan 0.000 0.439 66 A N 1.005 123.803 122.820 -0.037 0.000 2.076 66 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 66 A C 1.781 179.364 177.584 -0.003 0.000 1.160 66 A CA 1.102 53.129 52.037 -0.017 0.000 0.653 66 A CB -0.383 18.610 19.000 -0.012 0.000 0.801 66 A HN 0.367 nan 8.150 nan 0.000 0.455 67 L N -1.977 119.237 121.223 -0.015 0.000 2.607 67 L HA 0.261 4.599 4.340 -0.002 0.000 0.228 67 L C 1.508 178.368 176.870 -0.018 0.000 1.123 67 L CA 0.596 55.435 54.840 -0.002 0.000 0.890 67 L CB 0.032 42.079 42.059 -0.021 0.000 1.103 67 L HN 0.574 nan 8.230 nan 0.000 0.468 68 G N 0.019 108.799 108.800 -0.033 0.000 2.184 68 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.206 68 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.206 68 G C 0.322 175.170 174.900 -0.087 0.000 0.995 68 G CA -0.106 44.969 45.100 -0.042 0.000 0.651 68 G HN 0.405 nan 8.290 nan 0.000 0.511 69 A N 0.043 122.800 122.820 -0.106 0.000 2.322 69 A HA 0.708 5.027 4.320 -0.002 0.000 0.269 69 A C 0.219 177.775 177.584 -0.048 0.000 1.094 69 A CA -0.018 51.938 52.037 -0.135 0.000 0.807 69 A CB 0.492 19.409 19.000 -0.139 0.000 1.047 69 A HN 0.392 nan 8.150 nan 0.000 0.487 70 E N 0.555 120.746 120.200 -0.015 0.000 2.174 70 E HA 0.511 4.860 4.350 -0.002 0.000 0.282 70 E C -1.220 175.521 176.600 0.235 0.000 0.992 70 E CA -0.097 56.374 56.400 0.118 0.000 0.803 70 E CB 1.220 31.052 29.700 0.221 0.000 1.090 70 E HN 0.534 nan 8.360 nan 0.000 0.396 71 L N 3.152 124.502 121.223 0.211 0.000 2.362 71 L HA 0.597 4.936 4.340 -0.002 0.000 0.271 71 L C -0.148 176.831 176.870 0.182 0.000 1.002 71 L CA -0.836 54.172 54.840 0.280 0.000 0.818 71 L CB 1.722 43.937 42.059 0.260 0.000 1.298 71 L HN 0.305 nan 8.230 nan 0.000 0.420 72 R N 1.922 122.540 120.500 0.196 0.000 2.476 72 R HA 0.407 4.745 4.340 -0.002 0.000 0.305 72 R C -1.654 174.765 176.300 0.199 0.000 0.965 72 R CA -0.560 55.588 56.100 0.081 0.000 0.867 72 R CB 2.412 32.566 30.300 -0.242 0.000 1.176 72 R HN 0.566 nan 8.270 nan 0.000 0.447 73 W N 2.674 124.002 121.300 0.047 0.000 2.632 73 W HA 0.386 5.045 4.660 -0.002 0.000 0.328 73 W C -0.479 176.094 176.519 0.090 0.000 1.044 73 W CA -0.342 57.021 57.345 0.029 0.000 1.225 73 W CB 2.355 31.803 29.460 -0.021 0.000 1.396 73 W HN 0.620 nan 8.180 nan 0.000 0.499 74 S N 2.187 117.841 115.700 -0.077 0.000 2.599 74 S HA 0.494 4.963 4.470 -0.002 0.000 0.294 74 S C -0.542 174.064 174.600 0.011 0.000 1.094 74 S CA -0.662 57.552 58.200 0.023 0.000 0.931 74 S CB 1.929 65.059 63.200 -0.117 0.000 1.093 74 S HN 0.342 nan 8.310 nan 0.000 0.488 75 S N -0.374 115.381 115.700 0.091 0.000 2.592 75 S HA 0.229 4.697 4.470 -0.002 0.000 0.271 75 S C 1.109 175.755 174.600 0.077 0.000 1.326 75 S CA -0.292 57.973 58.200 0.109 0.000 1.024 75 S CB -0.101 63.176 63.200 0.129 0.000 0.921 75 S HN 1.231 nan 8.310 nan 0.000 0.527 76 C N 3.438 122.739 119.300 0.001 0.000 2.780 76 C HA 0.530 4.988 4.460 -0.002 0.000 0.287 76 C C 0.356 175.394 174.990 0.079 0.000 1.288 76 C CA -0.936 58.126 59.018 0.072 0.000 1.713 76 C CB -1.937 25.741 27.740 -0.103 0.000 1.955 76 C HN 0.731 nan 8.230 nan 0.000 0.613 77 N N 0.026 118.772 118.700 0.076 0.000 2.308 77 N HA 0.354 5.092 4.740 -0.002 0.000 0.283 77 N C 0.189 175.637 175.510 -0.103 0.000 1.105 77 N CA -0.520 52.489 53.050 -0.069 0.000 0.840 77 N CB 1.470 40.002 38.487 0.075 0.000 1.633 77 N HN 0.164 nan 8.380 nan 0.000 0.476 78 I N 1.391 121.752 120.570 -0.349 0.000 2.335 78 I HA -0.183 3.986 4.170 -0.002 0.000 0.251 78 I C 0.552 176.395 176.117 -0.457 0.000 1.129 78 I CA 1.434 62.442 61.300 -0.487 0.000 1.402 78 I CB -0.013 37.538 38.000 -0.749 0.000 1.069 78 I HN 0.437 nan 8.210 nan 0.000 0.424 79 F N -1.110 118.836 119.950 -0.006 0.000 2.688 79 F HA 0.104 4.630 4.527 -0.002 0.000 0.310 79 F C 2.173 177.998 175.800 0.041 0.000 1.098 79 F CA -0.028 57.987 58.000 0.025 0.000 1.228 79 F CB -0.179 38.834 39.000 0.022 0.000 1.042 79 F HN -0.042 nan 8.300 nan 0.000 0.557 80 S N -2.205 113.617 115.700 0.202 0.000 2.503 80 S HA 0.052 4.520 4.470 -0.002 0.000 0.217 80 S C 0.956 175.649 174.600 0.156 0.000 0.999 80 S CA 0.001 58.302 58.200 0.169 0.000 0.914 80 S CB -0.729 62.613 63.200 0.238 0.000 0.782 80 S HN 0.068 nan 8.310 nan 0.000 0.520 81 T N 3.430 118.076 114.554 0.154 0.000 2.934 81 T HA 0.108 4.456 4.350 -0.002 0.000 0.306 81 T C -0.296 174.468 174.700 0.107 0.000 1.042 81 T CA 0.398 62.579 62.100 0.135 0.000 1.145 81 T CB 0.384 69.333 68.868 0.135 0.000 0.982 81 T HN 0.431 nan 8.240 nan 0.000 0.544 82 Q N 2.360 122.196 119.800 0.060 0.000 2.398 82 Q HA 0.171 4.510 4.340 -0.002 0.000 0.251 82 Q C 0.359 176.344 176.000 -0.026 0.000 0.999 82 Q CA -0.699 55.101 55.803 -0.004 0.000 0.874 82 Q CB 1.124 29.823 28.738 -0.065 0.000 1.215 82 Q HN 0.544 nan 8.270 nan 0.000 0.470 83 D N 1.892 122.301 120.400 0.014 0.000 2.182 83 D HA -0.193 4.446 4.640 -0.002 0.000 0.201 83 D C 1.494 177.772 176.300 -0.037 0.000 0.986 83 D CA 1.244 55.273 54.000 0.048 0.000 0.847 83 D CB 0.123 40.996 40.800 0.121 0.000 0.942 83 D HN 0.608 nan 8.370 nan 0.000 0.467 84 N N 1.591 120.183 118.700 -0.180 0.000 2.166 84 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 84 N C 1.713 177.094 175.510 -0.216 0.000 1.019 84 N CA 1.644 54.530 53.050 -0.273 0.000 0.856 84 N CB -0.574 37.430 38.487 -0.805 0.000 0.993 84 N HN 0.135 nan 8.380 nan 0.000 0.426 85 A N 0.940 123.637 122.820 -0.206 0.000 1.872 85 A HA 0.319 4.638 4.320 -0.002 0.000 0.214 85 A C 2.519 180.032 177.584 -0.118 0.000 1.187 85 A CA 1.846 53.791 52.037 -0.155 0.000 0.614 85 A CB -1.059 17.864 19.000 -0.129 0.000 0.826 85 A HN 0.488 nan 8.150 nan 0.000 0.442 86 A N 0.074 122.849 122.820 -0.075 0.000 1.908 86 A HA 0.105 4.423 4.320 -0.002 0.000 0.218 86 A C 2.498 180.018 177.584 -0.106 0.000 1.181 86 A CA 2.258 54.262 52.037 -0.054 0.000 0.627 86 A CB -1.031 17.993 19.000 0.041 0.000 0.818 86 A HN 1.045 nan 8.150 nan 0.000 0.445 87 A N -0.218 122.548 122.820 -0.091 0.000 1.902 87 A HA 0.167 4.486 4.320 -0.002 0.000 0.217 87 A C 2.518 180.012 177.584 -0.150 0.000 1.181 87 A CA 2.105 54.070 52.037 -0.120 0.000 0.623 87 A CB -1.048 17.922 19.000 -0.049 0.000 0.818 87 A HN 1.102 nan 8.150 nan 0.000 0.443 88 A N -0.204 122.544 122.820 -0.121 0.000 1.933 88 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 88 A C 2.018 179.518 177.584 -0.141 0.000 1.175 88 A CA 1.639 53.609 52.037 -0.113 0.000 0.628 88 A CB -0.448 18.492 19.000 -0.099 0.000 0.814 88 A HN 0.410 nan 8.150 nan 0.000 0.444 89 I N -0.203 120.268 120.570 -0.166 0.000 2.202 89 I HA -0.188 3.980 4.170 -0.002 0.000 0.242 89 I C 2.955 178.940 176.117 -0.221 0.000 1.091 89 I CA 1.356 62.546 61.300 -0.184 0.000 1.368 89 I CB -1.580 36.300 38.000 -0.200 0.000 1.058 89 I HN 0.362 nan 8.210 nan 0.000 0.410 90 A N 0.879 123.511 122.820 -0.313 0.000 1.908 90 A HA -0.270 4.048 4.320 -0.002 0.000 0.218 90 A C 2.279 179.594 177.584 -0.449 0.000 1.181 90 A CA 2.094 53.809 52.037 -0.537 0.000 0.627 90 A CB -0.590 17.808 19.000 -1.003 0.000 0.818 90 A HN 0.315 nan 8.150 nan 0.000 0.445 91 K N 0.415 120.619 120.400 -0.326 0.000 2.360 91 K HA -0.120 4.199 4.320 -0.002 0.000 0.201 91 K C 1.622 178.158 176.600 -0.107 0.000 1.046 91 K CA 2.019 58.199 56.287 -0.178 0.000 0.940 91 K CB -0.625 31.802 32.500 -0.122 0.000 0.748 91 K HN 0.610 nan 8.250 nan 0.000 0.465 92 T N -4.313 110.172 114.554 -0.116 0.000 3.081 92 T HA 0.220 4.568 4.350 -0.002 0.000 0.250 92 T C 1.258 175.924 174.700 -0.056 0.000 1.100 92 T CA 0.258 62.313 62.100 -0.075 0.000 1.038 92 T CB 0.089 68.909 68.868 -0.080 0.000 0.962 92 T HN 0.299 nan 8.240 nan 0.000 0.516 93 G N 0.682 109.445 108.800 -0.062 0.000 2.132 93 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.228 93 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.228 93 G C -0.087 174.797 174.900 -0.025 0.000 1.000 93 G CA -0.166 44.925 45.100 -0.015 0.000 0.693 93 G HN 0.659 nan 8.290 nan 0.000 0.515 94 V N 1.599 121.474 119.914 -0.064 0.000 2.406 94 V HA 0.401 4.519 4.120 -0.002 0.000 0.272 94 V C -1.623 174.429 176.094 -0.071 0.000 1.043 94 V CA -1.522 60.742 62.300 -0.059 0.000 0.915 94 V CB 1.529 33.304 31.823 -0.081 0.000 0.988 94 V HN 0.121 nan 8.190 nan 0.000 0.466 95 P HA 0.139 nan 4.420 nan 0.000 0.264 95 P C -0.794 176.402 177.300 -0.174 0.000 1.229 95 P CA 0.450 63.485 63.100 -0.107 0.000 0.780 95 P CB 0.684 32.394 31.700 0.018 0.000 0.808 96 V N 5.875 125.520 119.914 -0.449 0.000 2.638 96 V HA 0.594 4.713 4.120 -0.002 0.000 0.306 96 V C -1.631 174.162 176.094 -0.502 0.000 1.052 96 V CA -0.761 61.391 62.300 -0.248 0.000 0.885 96 V CB 1.019 32.798 31.823 -0.075 0.000 0.999 96 V HN 0.219 nan 8.190 nan 0.000 0.424 97 F N 6.059 126.134 119.950 0.208 0.000 2.443 97 F HA 0.886 5.411 4.527 -0.002 0.000 0.369 97 F C 0.293 176.239 175.800 0.244 0.000 1.090 97 F CA -0.048 58.131 58.000 0.299 0.000 1.129 97 F CB 1.761 40.851 39.000 0.151 0.000 1.367 97 F HN 0.780 nan 8.300 nan 0.000 0.465 98 A N 3.242 126.342 122.820 0.466 0.000 2.547 98 A HA 0.703 5.021 4.320 -0.002 0.000 0.298 98 A C -2.019 175.847 177.584 0.469 0.000 1.062 98 A CA -0.799 51.386 52.037 0.246 0.000 0.748 98 A CB 0.491 19.609 19.000 0.196 0.000 1.288 98 A HN 0.792 nan 8.150 nan 0.000 0.396 99 W N 1.391 122.790 121.300 0.165 0.000 3.167 99 W HA 0.729 5.387 4.660 -0.002 0.000 0.324 99 W C -0.569 176.031 176.519 0.136 0.000 1.230 99 W CA -0.965 56.460 57.345 0.134 0.000 1.184 99 W CB 1.136 30.671 29.460 0.126 0.000 1.414 99 W HN 0.727 nan 8.180 nan 0.000 0.551 100 K N 1.667 122.241 120.400 0.291 0.000 2.451 100 K HA 0.393 4.711 4.320 -0.002 0.000 0.280 100 K C 1.013 177.792 176.600 0.299 0.000 1.020 100 K CA 1.415 57.847 56.287 0.242 0.000 1.008 100 K CB 0.157 32.806 32.500 0.247 0.000 0.917 100 K HN 1.311 nan 8.250 nan 0.000 0.478 101 G N 2.843 111.779 108.800 0.226 0.000 2.130 101 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 101 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 101 G C -0.398 174.550 174.900 0.080 0.000 0.999 101 G CA -0.025 45.225 45.100 0.249 0.000 0.686 101 G HN 0.715 nan 8.290 nan 0.000 0.515 102 E N 1.186 121.273 120.200 -0.189 0.000 2.436 102 E HA 0.378 4.727 4.350 -0.002 0.000 0.262 102 E C 1.344 177.880 176.600 -0.107 0.000 1.063 102 E CA 0.745 57.017 56.400 -0.213 0.000 0.944 102 E CB 0.458 29.847 29.700 -0.519 0.000 0.950 102 E HN 0.502 nan 8.360 nan 0.000 0.444 103 T N -0.570 114.003 114.554 0.032 0.000 2.849 103 T HA 0.049 4.397 4.350 -0.002 0.000 0.284 103 T C 0.710 175.420 174.700 0.017 0.000 1.004 103 T CA -0.880 61.232 62.100 0.019 0.000 1.021 103 T CB 0.955 69.867 68.868 0.073 0.000 1.013 103 T HN 0.254 nan 8.240 nan 0.000 0.527 104 D N 0.887 121.294 120.400 0.011 0.000 2.133 104 D HA -0.123 4.516 4.640 -0.002 0.000 0.192 104 D C 1.979 178.361 176.300 0.137 0.000 1.001 104 D CA 1.723 55.756 54.000 0.055 0.000 0.844 104 D CB -0.206 40.613 40.800 0.031 0.000 0.944 104 D HN 0.759 nan 8.370 nan 0.000 0.447 105 E N 0.748 121.012 120.200 0.107 0.000 2.058 105 E HA -0.153 4.195 4.350 -0.002 0.000 0.194 105 E C 2.096 178.799 176.600 0.171 0.000 0.997 105 E CA 0.986 57.458 56.400 0.121 0.000 0.801 105 E CB -0.184 29.567 29.700 0.086 0.000 0.746 105 E HN 0.416 nan 8.360 nan 0.000 0.450 106 E N -0.525 119.775 120.200 0.167 0.000 2.110 106 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 106 E C 1.799 178.521 176.600 0.203 0.000 0.988 106 E CA 0.978 57.514 56.400 0.227 0.000 0.804 106 E CB -0.220 29.637 29.700 0.262 0.000 0.745 106 E HN 0.319 nan 8.360 nan 0.000 0.458 107 Y N 1.891 122.186 120.300 -0.009 0.000 2.128 107 Y HA -0.247 4.301 4.550 -0.002 0.000 0.284 107 Y C 1.824 177.726 175.900 0.004 0.000 1.154 107 Y CA 1.933 59.994 58.100 -0.065 0.000 1.149 107 Y CB -0.024 38.380 38.460 -0.094 0.000 0.976 107 Y HN -0.034 nan 8.280 nan 0.000 0.505 108 E N -0.946 119.246 120.200 -0.013 0.000 2.072 108 E HA -0.235 4.114 4.350 -0.002 0.000 0.191 108 E C 1.848 178.413 176.600 -0.059 0.000 0.985 108 E CA 1.295 57.642 56.400 -0.090 0.000 0.801 108 E CB -0.660 29.071 29.700 0.052 0.000 0.750 108 E HN 0.667 nan 8.360 nan 0.000 0.452 109 W N 1.096 122.342 121.300 -0.091 0.000 2.302 109 W HA -0.343 4.316 4.660 -0.002 0.000 0.320 109 W C 2.149 178.577 176.519 -0.153 0.000 1.241 109 W CA 1.673 58.973 57.345 -0.076 0.000 1.264 109 W CB -0.616 28.852 29.460 0.013 0.000 1.154 109 W HN 0.078 nan 8.180 nan 0.000 0.483 110 C N 0.330 119.630 119.300 -0.000 0.000 2.398 110 C HA -0.255 4.204 4.460 -0.002 0.000 0.276 110 C C 2.713 177.433 174.990 -0.449 0.000 1.222 110 C CA 1.495 60.385 59.018 -0.215 0.000 1.746 110 C CB -1.554 26.165 27.740 -0.035 0.000 2.039 110 C HN 0.396 nan 8.230 nan 0.000 0.470 111 I N 1.408 121.719 120.570 -0.432 0.000 2.226 111 I HA -0.203 3.965 4.170 -0.002 0.000 0.245 111 I C 2.775 178.631 176.117 -0.435 0.000 1.100 111 I CA 1.601 62.648 61.300 -0.423 0.000 1.374 111 I CB -0.742 37.002 38.000 -0.426 0.000 1.057 111 I HN 0.279 nan 8.210 nan 0.000 0.413 112 A N 0.413 122.976 122.820 -0.428 0.000 1.978 112 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 112 A C 2.193 179.441 177.584 -0.561 0.000 1.170 112 A CA 1.449 53.245 52.037 -0.402 0.000 0.636 112 A CB -0.415 18.418 19.000 -0.278 0.000 0.810 112 A HN 0.414 nan 8.150 nan 0.000 0.448 113 Q N -0.372 118.905 119.800 -0.872 0.000 2.291 113 Q HA -0.088 4.251 4.340 -0.002 0.000 0.205 113 Q C 2.029 177.584 176.000 -0.741 0.000 0.970 113 Q CA 1.764 56.910 55.803 -1.095 0.000 0.876 113 Q CB -1.127 26.284 28.738 -2.211 0.000 0.935 113 Q HN 0.879 nan 8.270 nan 0.000 0.455 114 T N -3.823 110.421 114.554 -0.517 0.000 3.100 114 T HA 0.109 4.457 4.350 -0.002 0.000 0.253 114 T C 1.461 176.060 174.700 -0.169 0.000 1.118 114 T CA 0.117 62.050 62.100 -0.279 0.000 1.058 114 T CB 0.086 68.825 68.868 -0.216 0.000 0.953 114 T HN -0.007 nan 8.240 nan 0.000 0.515 115 V N 1.352 121.111 119.914 -0.259 0.000 3.542 115 V HA 0.343 4.462 4.120 -0.002 0.000 0.296 115 V C 0.438 176.463 176.094 -0.116 0.000 1.364 115 V CA 0.115 62.275 62.300 -0.234 0.000 1.118 115 V CB -0.686 30.800 31.823 -0.561 0.000 0.972 115 V HN 0.682 nan 8.190 nan 0.000 0.430 116 K N -1.996 118.351 120.400 -0.089 0.000 2.522 116 K HA 0.657 4.976 4.320 -0.002 0.000 0.275 116 K C 0.445 176.988 176.600 -0.095 0.000 1.006 116 K CA -0.247 56.026 56.287 -0.023 0.000 0.890 116 K CB 1.712 34.173 32.500 -0.064 0.000 1.475 116 K HN 0.084 nan 8.250 nan 0.000 0.441 117 G N -0.039 108.739 108.800 -0.036 0.000 2.157 117 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.239 117 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.239 117 G C -0.461 174.354 174.900 -0.143 0.000 0.982 117 G CA 0.011 45.047 45.100 -0.106 0.000 0.650 117 G HN 0.380 nan 8.290 nan 0.000 0.527 118 F N 1.905 121.846 119.950 -0.015 0.000 2.373 118 F HA 0.592 5.118 4.527 -0.002 0.000 0.302 118 F C 1.665 177.465 175.800 0.000 0.000 1.247 118 F CA 0.207 58.202 58.000 -0.008 0.000 1.169 118 F CB 0.390 39.376 39.000 -0.022 0.000 1.309 118 F HN 0.266 nan 8.300 nan 0.000 0.537 119 S N -0.126 115.710 115.700 0.227 0.000 2.617 119 S HA 0.585 5.054 4.470 -0.002 0.000 0.259 119 S C 0.553 175.220 174.600 0.111 0.000 1.301 119 S CA -0.322 57.955 58.200 0.127 0.000 0.984 119 S CB 0.712 63.972 63.200 0.100 0.000 0.954 119 S HN 1.470 nan 8.310 nan 0.000 0.572 120 G N 1.826 110.671 108.800 0.076 0.000 2.550 120 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.277 120 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.277 120 G C 0.166 175.102 174.900 0.060 0.000 1.190 120 G CA 0.577 45.714 45.100 0.061 0.000 0.971 120 G HN 1.272 nan 8.290 nan 0.000 0.559 121 D N 1.401 121.831 120.400 0.050 0.000 2.403 121 D HA 0.315 4.954 4.640 -0.002 0.000 0.227 121 D C 1.875 178.212 176.300 0.061 0.000 0.995 121 D CA 1.535 55.561 54.000 0.044 0.000 0.928 121 D CB -0.871 39.945 40.800 0.027 0.000 0.887 121 D HN 2.293 nan 8.370 nan 0.000 0.529 122 G N -0.366 108.494 108.800 0.099 0.000 2.147 122 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.244 122 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.244 122 G C -0.096 174.944 174.900 0.232 0.000 1.005 122 G CA 0.306 45.503 45.100 0.161 0.000 0.713 122 G HN 0.437 nan 8.290 nan 0.000 0.515 123 L N 1.225 122.518 121.223 0.117 0.000 2.334 123 L HA 0.533 4.871 4.340 -0.002 0.000 0.276 123 L C -1.767 174.907 176.870 -0.327 0.000 1.014 123 L CA -2.485 52.354 54.840 -0.001 0.000 0.815 123 L CB 2.138 44.167 42.059 -0.050 0.000 1.268 123 L HN -0.084 nan 8.230 nan 0.000 0.428 124 P HA 0.120 nan 4.420 nan 0.000 0.275 124 P C -0.899 176.139 177.300 -0.436 0.000 1.228 124 P CA -0.315 62.310 63.100 -0.791 0.000 0.786 124 P CB 0.827 32.267 31.700 -0.433 0.000 0.927 125 N N 1.013 119.487 118.700 -0.376 0.000 2.171 125 N HA 0.139 4.877 4.740 -0.002 0.000 0.212 125 N C -0.011 175.458 175.510 -0.069 0.000 1.184 125 N CA 0.147 53.076 53.050 -0.202 0.000 0.888 125 N CB 0.195 38.708 38.487 0.043 0.000 1.038 125 N HN 0.192 nan 8.380 nan 0.000 0.517 126 M N 0.703 120.223 119.600 -0.134 0.000 2.484 126 M HA 0.475 4.954 4.480 -0.002 0.000 0.289 126 M C -1.358 174.868 176.300 -0.123 0.000 1.206 126 M CA -0.537 54.723 55.300 -0.066 0.000 0.892 126 M CB 2.481 35.054 32.600 -0.044 0.000 1.712 126 M HN -0.096 nan 8.290 nan 0.000 0.462 127 I N 2.671 123.179 120.570 -0.104 0.000 2.465 127 I HA 0.499 4.668 4.170 -0.002 0.000 0.291 127 I C -1.038 175.000 176.117 -0.131 0.000 1.014 127 I CA -0.717 60.499 61.300 -0.140 0.000 1.093 127 I CB 2.470 40.388 38.000 -0.137 0.000 1.267 127 I HN 0.522 nan 8.210 nan 0.000 0.431 128 L N 6.186 127.299 121.223 -0.184 0.000 2.318 128 L HA 0.536 4.875 4.340 -0.002 0.000 0.277 128 L C -1.318 175.419 176.870 -0.222 0.000 1.008 128 L CA -0.166 54.576 54.840 -0.163 0.000 0.846 128 L CB 1.032 43.013 42.059 -0.130 0.000 1.220 128 L HN 0.526 nan 8.230 nan 0.000 0.423 129 D N 2.425 122.737 120.400 -0.147 0.000 2.423 129 D HA 0.431 5.070 4.640 -0.002 0.000 0.235 129 D C -1.546 174.693 176.300 -0.101 0.000 1.011 129 D CA -0.086 53.825 54.000 -0.150 0.000 0.963 129 D CB 2.272 42.994 40.800 -0.130 0.000 1.349 129 D HN 0.419 nan 8.370 nan 0.000 0.508 130 D N 0.151 120.482 120.400 -0.114 0.000 2.337 130 D HA 0.436 5.075 4.640 -0.002 0.000 0.238 130 D C 0.513 176.678 176.300 -0.224 0.000 1.331 130 D CA 0.169 54.102 54.000 -0.112 0.000 0.967 130 D CB 0.141 40.910 40.800 -0.052 0.000 1.382 130 D HN 0.566 nan 8.370 nan 0.000 0.549 131 G N 1.687 110.266 108.800 -0.369 0.000 2.278 131 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.210 131 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.210 131 G C 1.076 175.883 174.900 -0.156 0.000 1.000 131 G CA 0.549 45.275 45.100 -0.623 0.000 0.635 131 G HN 1.556 nan 8.290 nan 0.000 0.495 132 G N -0.163 108.600 108.800 -0.062 0.000 2.179 132 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.220 132 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.220 132 G C 0.717 175.649 174.900 0.053 0.000 0.990 132 G CA 0.994 46.094 45.100 0.002 0.000 0.646 132 G HN 0.631 nan 8.290 nan 0.000 0.517 133 D N 0.093 120.560 120.400 0.111 0.000 2.092 133 D HA -0.070 4.568 4.640 -0.002 0.000 0.193 133 D C 2.487 178.793 176.300 0.010 0.000 0.994 133 D CA 1.473 55.550 54.000 0.129 0.000 0.828 133 D CB -0.220 40.725 40.800 0.242 0.000 0.963 133 D HN 0.464 nan 8.370 nan 0.000 0.450 134 L N 0.706 121.892 121.223 -0.061 0.000 2.046 134 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 134 L C 2.131 178.940 176.870 -0.102 0.000 1.077 134 L CA 1.831 56.594 54.840 -0.127 0.000 0.747 134 L CB -1.066 40.876 42.059 -0.195 0.000 0.896 134 L HN -0.032 nan 8.230 nan 0.000 0.432 135 T N 0.424 114.930 114.554 -0.080 0.000 2.635 135 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 135 T C 1.716 176.396 174.700 -0.033 0.000 1.040 135 T CA 1.855 63.917 62.100 -0.064 0.000 1.156 135 T CB -0.424 68.410 68.868 -0.058 0.000 0.863 135 T HN 0.389 nan 8.240 nan 0.000 0.430 136 N N 0.927 119.622 118.700 -0.008 0.000 2.244 136 N HA 0.012 4.750 4.740 -0.002 0.000 0.183 136 N C 1.696 177.220 175.510 0.024 0.000 1.016 136 N CA 0.490 53.547 53.050 0.012 0.000 0.866 136 N CB -0.568 37.938 38.487 0.031 0.000 0.980 136 N HN 0.220 nan 8.380 nan 0.000 0.430 137 L N 0.570 121.805 121.223 0.019 0.000 2.027 137 L HA -0.060 4.279 4.340 -0.002 0.000 0.206 137 L C 2.002 178.952 176.870 0.134 0.000 1.074 137 L CA 1.147 56.027 54.840 0.066 0.000 0.745 137 L CB -0.450 41.618 42.059 0.015 0.000 0.898 137 L HN -0.110 nan 8.230 nan 0.000 0.433 138 V N -0.200 119.726 119.914 0.021 0.000 2.295 138 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 138 V C 2.400 178.537 176.094 0.072 0.000 1.049 138 V CA 2.258 64.571 62.300 0.021 0.000 1.024 138 V CB -0.439 31.329 31.823 -0.092 0.000 0.648 138 V HN 0.399 nan 8.190 nan 0.000 0.447 139 I N 0.085 120.671 120.570 0.027 0.000 2.133 139 I HA -0.194 3.974 4.170 -0.002 0.000 0.238 139 I C 2.248 178.381 176.117 0.026 0.000 1.074 139 I CA 1.714 63.024 61.300 0.017 0.000 1.342 139 I CB -0.528 37.470 38.000 -0.003 0.000 1.053 139 I HN 0.302 nan 8.210 nan 0.000 0.404 140 D N 0.345 120.762 120.400 0.028 0.000 2.183 140 D HA -0.072 4.566 4.640 -0.002 0.000 0.203 140 D C 2.183 178.481 176.300 -0.003 0.000 0.969 140 D CA 0.971 54.978 54.000 0.011 0.000 0.842 140 D CB -0.080 40.725 40.800 0.008 0.000 0.957 140 D HN 0.235 nan 8.370 nan 0.000 0.484 141 R N -0.640 119.879 120.500 0.032 0.000 2.344 141 R HA 0.110 4.449 4.340 -0.002 0.000 0.209 141 R C 0.120 176.234 176.300 -0.311 0.000 0.886 141 R CA 0.051 56.090 56.100 -0.102 0.000 1.040 141 R CB 0.536 30.791 30.300 -0.076 0.000 1.114 141 R HN 0.268 nan 8.270 nan 0.000 0.547 142 Y N 0.925 121.195 120.300 -0.051 0.000 2.480 142 Y HA 0.269 4.818 4.550 -0.002 0.000 0.356 142 Y C -1.600 174.269 175.900 -0.052 0.000 0.922 142 Y CA -1.780 56.288 58.100 -0.053 0.000 1.146 142 Y CB 1.235 39.657 38.460 -0.064 0.000 1.185 142 Y HN -0.058 nan 8.280 nan 0.000 0.624 143 P HA -0.158 nan 4.420 nan 0.000 0.222 143 P C 0.708 178.012 177.300 0.007 0.000 1.147 143 P CA 1.365 64.472 63.100 0.012 0.000 0.790 143 P CB 0.499 32.191 31.700 -0.013 0.000 0.780 144 E N -0.915 119.292 120.200 0.012 0.000 2.347 144 E HA -0.092 4.256 4.350 -0.002 0.000 0.196 144 E C 1.647 178.250 176.600 0.005 0.000 1.008 144 E CA 0.259 56.662 56.400 0.005 0.000 0.852 144 E CB -0.315 29.387 29.700 0.003 0.000 0.783 144 E HN 0.120 nan 8.360 nan 0.000 0.505 145 L N -0.231 121.008 121.223 0.026 0.000 2.416 145 L HA -0.003 4.336 4.340 -0.002 0.000 0.216 145 L C 1.862 178.695 176.870 -0.062 0.000 1.098 145 L CA 0.795 55.626 54.840 -0.015 0.000 0.840 145 L CB 0.066 42.128 42.059 0.006 0.000 0.981 145 L HN -0.091 nan 8.230 nan 0.000 0.462 146 V N 1.444 121.334 119.914 -0.039 0.000 2.250 146 V HA -0.270 3.849 4.120 -0.002 0.000 0.253 146 V C -0.143 175.895 176.094 -0.092 0.000 1.065 146 V CA 2.502 64.767 62.300 -0.058 0.000 1.039 146 V CB -1.847 29.956 31.823 -0.032 0.000 0.647 146 V HN 0.348 nan 8.190 nan 0.000 0.446 147 P HA -0.107 nan 4.420 nan 0.000 0.226 147 P C 1.484 178.665 177.300 -0.198 0.000 1.146 147 P CA 1.119 64.158 63.100 -0.102 0.000 0.773 147 P CB -0.091 31.569 31.700 -0.066 0.000 0.772 148 K N -1.462 118.795 120.400 -0.239 0.000 2.323 148 K HA 0.146 4.465 4.320 -0.002 0.000 0.197 148 K C 1.002 177.231 176.600 -0.617 0.000 1.043 148 K CA 0.170 56.230 56.287 -0.379 0.000 0.997 148 K CB -0.548 31.804 32.500 -0.246 0.000 0.807 148 K HN 0.177 nan 8.250 nan 0.000 0.497 149 I N 1.396 121.716 120.570 -0.416 0.000 2.352 149 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 149 I C 0.437 176.389 176.117 -0.275 0.000 1.036 149 I CA -0.366 60.730 61.300 -0.339 0.000 1.336 149 I CB 0.831 38.718 38.000 -0.187 0.000 1.407 149 I HN 0.038 nan 8.210 nan 0.000 0.497 150 F N 4.142 124.106 119.950 0.023 0.000 2.710 150 F HA 0.339 4.864 4.527 -0.002 0.000 0.298 150 F C 1.368 177.177 175.800 0.014 0.000 1.137 150 F CA -0.082 57.938 58.000 0.032 0.000 1.444 150 F CB -0.197 38.847 39.000 0.073 0.000 1.111 150 F HN 0.486 nan 8.300 nan 0.000 0.580 151 G N -0.310 108.566 108.800 0.127 0.000 2.411 151 G HA2 0.494 4.453 3.960 -0.002 0.000 0.295 151 G HA3 0.494 4.453 3.960 -0.002 0.000 0.295 151 G C -1.827 173.060 174.900 -0.021 0.000 1.542 151 G CA -0.837 44.282 45.100 0.032 0.000 0.814 151 G HN -0.078 nan 8.290 nan 0.000 0.557 152 I N 1.293 121.832 120.570 -0.051 0.000 2.433 152 I HA 0.519 4.687 4.170 -0.002 0.000 0.292 152 I C 0.294 176.365 176.117 -0.078 0.000 1.001 152 I CA -0.858 60.401 61.300 -0.070 0.000 1.119 152 I CB 2.398 40.354 38.000 -0.074 0.000 1.289 152 I HN 0.565 nan 8.210 nan 0.000 0.438 153 S N 3.715 119.372 115.700 -0.072 0.000 2.456 153 S HA 0.614 5.082 4.470 -0.002 0.000 0.316 153 S C -0.719 173.853 174.600 -0.047 0.000 1.089 153 S CA -0.735 57.431 58.200 -0.056 0.000 1.101 153 S CB 1.738 64.914 63.200 -0.040 0.000 0.995 153 S HN 0.541 nan 8.310 nan 0.000 0.468 154 E N 1.356 121.532 120.200 -0.039 0.000 2.151 154 E HA 0.348 4.696 4.350 -0.002 0.000 0.275 154 E C 0.542 177.144 176.600 0.003 0.000 0.936 154 E CA -0.620 55.757 56.400 -0.039 0.000 0.777 154 E CB 1.710 31.371 29.700 -0.065 0.000 1.108 154 E HN 0.771 nan 8.360 nan 0.000 0.401 155 E N 2.678 122.886 120.200 0.015 0.000 2.086 155 E HA 0.029 4.377 4.350 -0.002 0.000 0.190 155 E C 0.097 176.731 176.600 0.057 0.000 0.975 155 E CA 0.814 57.258 56.400 0.072 0.000 0.813 155 E CB 0.270 30.043 29.700 0.121 0.000 0.768 155 E HN 0.393 nan 8.360 nan 0.000 0.457 156 T N -1.670 112.883 114.554 -0.001 0.000 2.916 156 T HA 0.279 4.627 4.350 -0.002 0.000 0.292 156 T C 0.708 175.394 174.700 -0.023 0.000 1.064 156 T CA -0.080 62.013 62.100 -0.012 0.000 1.011 156 T CB 1.502 70.332 68.868 -0.063 0.000 1.152 156 T HN 0.051 nan 8.240 nan 0.000 0.510 157 T N 1.948 116.505 114.554 0.005 0.000 2.652 157 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 157 T C 1.997 176.704 174.700 0.011 0.000 1.039 157 T CA 2.329 64.446 62.100 0.027 0.000 1.153 157 T CB -0.651 68.240 68.868 0.038 0.000 0.863 157 T HN 0.744 nan 8.240 nan 0.000 0.428 158 T N 1.188 115.721 114.554 -0.034 0.000 2.665 158 T HA -0.120 4.228 4.350 -0.002 0.000 0.268 158 T C 2.222 176.896 174.700 -0.043 0.000 1.035 158 T CA 1.515 63.594 62.100 -0.034 0.000 1.151 158 T CB -1.005 67.792 68.868 -0.119 0.000 0.862 158 T HN 0.551 nan 8.240 nan 0.000 0.438 159 G N 0.732 109.449 108.800 -0.139 0.000 2.440 159 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 159 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 159 G C 1.714 176.590 174.900 -0.041 0.000 1.154 159 G CA 0.942 45.983 45.100 -0.099 0.000 0.767 159 G HN 0.450 nan 8.290 nan 0.000 0.552 160 V N 0.606 120.514 119.914 -0.011 0.000 2.358 160 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 160 V C 2.806 178.974 176.094 0.124 0.000 1.047 160 V CA 2.018 64.336 62.300 0.029 0.000 1.035 160 V CB -0.361 31.521 31.823 0.098 0.000 0.658 160 V HN 0.316 nan 8.190 nan 0.000 0.452 161 K N 0.140 120.621 120.400 0.136 0.000 2.063 161 K HA -0.263 4.056 4.320 -0.002 0.000 0.208 161 K C 2.054 178.726 176.600 0.120 0.000 1.048 161 K CA 1.967 58.347 56.287 0.155 0.000 0.928 161 K CB -0.410 32.156 32.500 0.110 0.000 0.713 161 K HN 0.466 nan 8.250 nan 0.000 0.442 162 N N 1.046 119.791 118.700 0.074 0.000 2.149 162 N HA -0.140 4.598 4.740 -0.002 0.000 0.188 162 N C 1.707 177.222 175.510 0.009 0.000 1.019 162 N CA 0.996 54.077 53.050 0.052 0.000 0.857 162 N CB -0.047 38.473 38.487 0.054 0.000 0.997 162 N HN 0.084 nan 8.380 nan 0.000 0.426 163 L N -1.124 120.068 121.223 -0.051 0.000 2.027 163 L HA -0.136 4.202 4.340 -0.002 0.000 0.206 163 L C 1.797 178.570 176.870 -0.162 0.000 1.074 163 L CA 0.971 55.719 54.840 -0.153 0.000 0.745 163 L CB -0.671 41.215 42.059 -0.287 0.000 0.898 163 L HN 0.216 nan 8.230 nan 0.000 0.433 164 Y N 0.355 120.635 120.300 -0.034 0.000 2.224 164 Y HA -0.292 4.257 4.550 -0.002 0.000 0.289 164 Y C 2.661 178.549 175.900 -0.020 0.000 1.146 164 Y CA 1.558 59.637 58.100 -0.035 0.000 1.182 164 Y CB -0.437 38.004 38.460 -0.031 0.000 0.983 164 Y HN 0.098 nan 8.280 nan 0.000 0.524 165 K N 0.353 120.834 120.400 0.137 0.000 1.985 165 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 165 K C 2.245 178.872 176.600 0.045 0.000 1.047 165 K CA 1.494 57.829 56.287 0.080 0.000 0.932 165 K CB -0.125 32.415 32.500 0.066 0.000 0.716 165 K HN 0.103 nan 8.250 nan 0.000 0.439 166 R N 0.248 120.761 120.500 0.022 0.000 2.115 166 R HA -0.217 4.122 4.340 -0.002 0.000 0.239 166 R C 2.409 178.709 176.300 0.000 0.000 1.133 166 R CA 1.907 58.008 56.100 0.002 0.000 0.935 166 R CB -0.866 29.423 30.300 -0.018 0.000 0.853 166 R HN 0.209 nan 8.270 nan 0.000 0.433 167 L N 1.241 122.458 121.223 -0.009 0.000 1.997 167 L HA -0.250 4.089 4.340 -0.002 0.000 0.216 167 L C 2.414 179.295 176.870 0.018 0.000 1.074 167 L CA 2.454 57.290 54.840 -0.007 0.000 0.763 167 L CB -0.738 41.310 42.059 -0.020 0.000 0.890 167 L HN 0.288 nan 8.230 nan 0.000 0.434 168 S N -1.805 113.919 115.700 0.040 0.000 2.500 168 S HA -0.187 4.281 4.470 -0.002 0.000 0.239 168 S C 1.661 176.274 174.600 0.021 0.000 0.989 168 S CA 1.225 59.446 58.200 0.035 0.000 0.951 168 S CB -0.506 62.720 63.200 0.044 0.000 0.759 168 S HN 0.576 nan 8.310 nan 0.000 0.523 169 K N 0.320 120.730 120.400 0.016 0.000 2.414 169 K HA 0.359 4.678 4.320 -0.002 0.000 0.204 169 K C 0.955 177.558 176.600 0.005 0.000 1.026 169 K CA 0.259 56.552 56.287 0.010 0.000 1.108 169 K CB 0.358 32.863 32.500 0.010 0.000 0.855 169 K HN 0.416 nan 8.250 nan 0.000 0.517 170 G N 1.977 110.780 108.800 0.005 0.000 2.179 170 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 170 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 170 G C 0.100 174.999 174.900 -0.002 0.000 1.010 170 G CA 0.215 45.316 45.100 0.001 0.000 0.736 170 G HN 0.317 nan 8.290 nan 0.000 0.513 171 N N -0.594 118.104 118.700 -0.003 0.000 2.273 171 N HA 0.257 4.996 4.740 -0.002 0.000 0.231 171 N C -0.014 175.488 175.510 -0.013 0.000 1.134 171 N CA -0.037 53.009 53.050 -0.006 0.000 0.856 171 N CB 0.677 39.161 38.487 -0.004 0.000 1.068 171 N HN 0.426 nan 8.380 nan 0.000 0.510 172 L N 2.248 123.461 121.223 -0.017 0.000 2.356 172 L HA 0.458 4.796 4.340 -0.002 0.000 0.264 172 L C -2.060 174.802 176.870 -0.013 0.000 1.029 172 L CA -1.508 53.317 54.840 -0.025 0.000 0.897 172 L CB 1.480 43.510 42.059 -0.048 0.000 1.256 172 L HN -0.139 nan 8.230 nan 0.000 0.444 173 P HA 0.219 nan 4.420 nan 0.000 0.267 173 P C -0.162 177.141 177.300 0.004 0.000 1.289 173 P CA 0.377 63.476 63.100 -0.001 0.000 0.866 173 P CB 0.345 32.041 31.700 -0.007 0.000 1.309 174 I N -0.701 119.868 120.570 -0.001 0.000 2.509 174 I HA 0.245 4.414 4.170 -0.002 0.000 0.293 174 I C 0.322 176.458 176.117 0.031 0.000 1.020 174 I CA -0.832 60.474 61.300 0.009 0.000 1.088 174 I CB 2.148 40.135 38.000 -0.021 0.000 1.267 174 I HN -0.315 nan 8.210 nan 0.000 0.430 175 S N 3.599 119.351 115.700 0.086 0.000 2.565 175 S HA 0.643 5.112 4.470 -0.002 0.000 0.276 175 S C -0.099 174.544 174.600 0.072 0.000 1.326 175 S CA -0.507 57.784 58.200 0.151 0.000 1.045 175 S CB 1.011 64.404 63.200 0.321 0.000 0.918 175 S HN 0.672 nan 8.310 nan 0.000 0.505 176 A N 3.347 126.205 122.820 0.064 0.000 2.365 176 A HA 0.718 5.037 4.320 -0.002 0.000 0.318 176 A C -0.651 176.929 177.584 -0.007 0.000 1.091 176 A CA -0.685 51.335 52.037 -0.029 0.000 0.763 176 A CB 0.643 19.582 19.000 -0.102 0.000 1.248 176 A HN 0.790 nan 8.150 nan 0.000 0.442 177 I N 2.513 123.044 120.570 -0.065 0.000 2.304 177 I HA 0.136 4.305 4.170 -0.002 0.000 0.291 177 I C 0.124 176.216 176.117 -0.041 0.000 1.018 177 I CA -0.632 60.643 61.300 -0.041 0.000 1.260 177 I CB 1.197 39.154 38.000 -0.073 0.000 1.390 177 I HN 0.662 nan 8.210 nan 0.000 0.475 178 N N 6.508 125.169 118.700 -0.065 0.000 2.406 178 N HA 0.019 4.757 4.740 -0.002 0.000 0.269 178 N C 0.507 176.078 175.510 0.102 0.000 1.210 178 N CA 0.318 53.353 53.050 -0.025 0.000 0.966 178 N CB 1.112 39.522 38.487 -0.129 0.000 1.293 178 N HN 0.438 nan 8.380 nan 0.000 0.491 179 V N 3.836 123.801 119.914 0.086 0.000 2.649 179 V HA -0.115 4.003 4.120 -0.002 0.000 0.248 179 V C 2.098 178.269 176.094 0.128 0.000 1.054 179 V CA 0.969 63.337 62.300 0.113 0.000 1.073 179 V CB -0.633 31.245 31.823 0.091 0.000 0.699 179 V HN 0.690 nan 8.190 nan 0.000 0.463 180 N N 0.257 119.026 118.700 0.115 0.000 2.091 180 N HA -0.146 4.593 4.740 -0.002 0.000 0.193 180 N C 0.663 176.255 175.510 0.138 0.000 1.021 180 N CA 1.697 54.814 53.050 0.113 0.000 0.862 180 N CB 0.002 38.545 38.487 0.092 0.000 1.018 180 N HN 0.520 nan 8.380 nan 0.000 0.429 186 S N 1.918 117.677 115.700 0.098 0.000 2.399 186 S HA -0.077 4.391 4.470 -0.002 0.000 0.231 186 S C 1.628 176.222 174.600 -0.011 0.000 1.022 186 S CA 1.434 59.664 58.200 0.050 0.000 0.983 186 S CB -0.258 62.969 63.200 0.045 0.000 0.803 186 S HN 0.372 nan 8.310 nan 0.000 0.480 187 K N -0.150 120.263 120.400 0.022 0.000 2.360 187 K HA 0.093 4.412 4.320 -0.002 0.000 0.201 187 K C 0.905 177.284 176.600 -0.367 0.000 1.046 187 K CA 1.195 57.404 56.287 -0.129 0.000 0.945 187 K CB -0.149 32.339 32.500 -0.019 0.000 0.750 187 K HN 0.461 nan 8.250 nan 0.000 0.464 188 F N -0.391 119.464 119.950 -0.158 0.000 2.199 188 F HA -0.025 4.501 4.527 -0.002 0.000 0.244 188 F C 2.115 177.858 175.800 -0.095 0.000 1.027 188 F CA -0.040 57.925 58.000 -0.057 0.000 1.207 188 F CB -0.463 38.558 39.000 0.034 0.000 1.500 188 F HN -0.107 nan 8.300 nan 0.000 0.622 189 D N 0.969 121.457 120.400 0.146 0.000 2.268 189 D HA -0.264 4.374 4.640 -0.002 0.000 0.189 189 D C 1.421 177.656 176.300 -0.108 0.000 1.010 189 D CA 2.502 56.512 54.000 0.016 0.000 0.862 189 D CB -0.336 40.513 40.800 0.080 0.000 0.943 189 D HN 0.185 nan 8.370 nan 0.000 0.451 190 N N 0.255 118.924 118.700 -0.053 0.000 2.092 190 N HA -0.047 4.692 4.740 -0.002 0.000 0.189 190 N C 1.919 177.331 175.510 -0.163 0.000 1.040 190 N CA 0.529 53.553 53.050 -0.044 0.000 0.845 190 N CB -0.796 37.676 38.487 -0.025 0.000 1.017 190 N HN 0.290 nan 8.380 nan 0.000 0.426 191 L N -0.348 120.703 121.223 -0.286 0.000 1.973 191 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 191 L C 1.899 178.597 176.870 -0.287 0.000 1.073 191 L CA 1.400 56.020 54.840 -0.366 0.000 0.746 191 L CB -0.365 41.339 42.059 -0.590 0.000 0.891 191 L HN 0.097 nan 8.230 nan 0.000 0.433 192 Y N 0.121 120.314 120.300 -0.180 0.000 2.224 192 Y HA -0.129 4.419 4.550 -0.003 0.000 0.289 192 Y C 2.473 178.248 175.900 -0.208 0.000 1.146 192 Y CA 0.895 58.901 58.100 -0.157 0.000 1.182 192 Y CB -1.538 36.859 38.460 -0.105 0.000 0.983 192 Y HN 0.241 nan 8.280 nan 0.000 0.524 193 G N -1.139 107.502 108.800 -0.266 0.000 2.414 193 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.215 193 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.215 193 G C 1.744 176.387 174.900 -0.429 0.000 1.188 193 G CA 1.229 45.875 45.100 -0.756 0.000 0.783 193 G HN 0.467 nan 8.290 nan 0.000 0.537 194 C N -0.109 119.059 119.300 -0.220 0.000 2.435 194 C HA 0.105 4.563 4.460 -0.002 0.000 0.279 194 C C 2.774 177.761 174.990 -0.005 0.000 1.321 194 C CA 0.623 59.660 59.018 0.032 0.000 1.752 194 C CB -0.846 26.921 27.740 0.045 0.000 1.959 194 C HN 0.552 nan 8.230 nan 0.000 0.500 195 R N 1.070 121.543 120.500 -0.044 0.000 2.170 195 R HA -0.173 4.166 4.340 -0.002 0.000 0.242 195 R C 1.756 178.037 176.300 -0.032 0.000 1.145 195 R CA 1.652 57.730 56.100 -0.037 0.000 0.984 195 R CB -0.104 30.190 30.300 -0.010 0.000 0.869 195 R HN 0.649 nan 8.270 nan 0.000 0.455 196 E N -1.318 118.882 120.200 -0.001 0.000 2.290 196 E HA -0.018 4.331 4.350 -0.002 0.000 0.197 196 E C 1.690 178.332 176.600 0.070 0.000 0.948 196 E CA 0.779 57.197 56.400 0.031 0.000 0.895 196 E CB 0.594 30.320 29.700 0.044 0.000 0.865 196 E HN 0.378 nan 8.360 nan 0.000 0.486 197 S N 0.725 116.482 115.700 0.096 0.000 2.486 197 S HA -0.016 4.452 4.470 -0.002 0.000 0.220 197 S C 1.998 176.658 174.600 0.100 0.000 1.011 197 S CA -0.071 58.206 58.200 0.127 0.000 0.921 197 S CB -0.000 63.330 63.200 0.217 0.000 0.785 197 S HN 0.108 nan 8.310 nan 0.000 0.517 198 L N 2.355 123.628 121.223 0.083 0.000 1.970 198 L HA 0.039 4.377 4.340 -0.002 0.000 0.212 198 L C 2.364 179.281 176.870 0.078 0.000 1.071 198 L CA 1.797 56.678 54.840 0.068 0.000 0.751 198 L CB -0.847 41.240 42.059 0.047 0.000 0.889 198 L HN 0.212 nan 8.230 nan 0.000 0.432 199 V N -0.017 119.950 119.914 0.088 0.000 2.626 199 V HA -0.227 3.892 4.120 -0.002 0.000 0.252 199 V C 2.323 178.503 176.094 0.143 0.000 1.067 199 V CA 1.640 64.024 62.300 0.140 0.000 1.081 199 V CB -0.817 31.136 31.823 0.217 0.000 0.686 199 V HN 0.550 nan 8.190 nan 0.000 0.468 200 D N 0.942 121.417 120.400 0.125 0.000 2.104 200 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 200 D C 2.226 178.576 176.300 0.083 0.000 0.994 200 D CA 1.747 55.811 54.000 0.107 0.000 0.830 200 D CB -0.454 40.406 40.800 0.099 0.000 0.959 200 D HN 0.359 nan 8.370 nan 0.000 0.452 201 G N 0.613 109.458 108.800 0.074 0.000 2.421 201 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 201 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 201 G C 1.978 176.913 174.900 0.060 0.000 1.171 201 G CA 0.815 45.950 45.100 0.058 0.000 0.775 201 G HN 0.376 nan 8.290 nan 0.000 0.543 202 I N 0.305 120.918 120.570 0.072 0.000 2.163 202 I HA -0.186 3.983 4.170 -0.002 0.000 0.243 202 I C 2.850 179.006 176.117 0.065 0.000 1.085 202 I CA 1.376 62.720 61.300 0.073 0.000 1.347 202 I CB -0.173 37.880 38.000 0.087 0.000 1.044 202 I HN 0.136 nan 8.210 nan 0.000 0.408 203 K N 0.323 120.765 120.400 0.070 0.000 2.062 203 K HA -0.079 4.239 4.320 -0.002 0.000 0.205 203 K C 2.298 178.922 176.600 0.040 0.000 1.051 203 K CA 0.958 57.276 56.287 0.052 0.000 0.941 203 K CB -0.096 32.435 32.500 0.052 0.000 0.719 203 K HN 0.242 nan 8.250 nan 0.000 0.440 204 R N 0.439 120.967 120.500 0.046 0.000 2.081 204 R HA -0.101 4.237 4.340 -0.002 0.000 0.235 204 R C 2.370 178.689 176.300 0.031 0.000 1.131 204 R CA 1.292 57.417 56.100 0.040 0.000 0.960 204 R CB -0.323 30.005 30.300 0.048 0.000 0.856 204 R HN 0.175 nan 8.270 nan 0.000 0.436 205 A N 0.359 123.198 122.820 0.032 0.000 1.858 205 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 205 A C 2.150 179.746 177.584 0.021 0.000 1.190 205 A CA 2.197 54.248 52.037 0.023 0.000 0.617 205 A CB -0.469 18.547 19.000 0.027 0.000 0.827 205 A HN 0.500 nan 8.150 nan 0.000 0.443 206 T N -5.856 108.715 114.554 0.028 0.000 2.958 206 T HA 0.170 4.518 4.350 -0.002 0.000 0.256 206 T C 0.210 174.921 174.700 0.017 0.000 0.983 206 T CA 0.827 62.942 62.100 0.025 0.000 0.924 206 T CB 0.071 68.964 68.868 0.040 0.000 1.136 206 T HN 0.422 nan 8.240 nan 0.000 0.506 207 D N 0.633 121.043 120.400 0.017 0.000 2.955 207 D HA -0.138 4.501 4.640 -0.002 0.000 0.226 207 D C 0.245 176.545 176.300 -0.000 0.000 1.178 207 D CA 0.506 54.509 54.000 0.005 0.000 0.808 207 D CB -1.859 38.940 40.800 -0.002 0.000 1.099 207 D HN 0.505 nan 8.370 nan 0.000 0.421 208 V N 0.479 120.401 119.914 0.013 0.000 2.924 208 V HA 0.175 4.294 4.120 -0.002 0.000 0.305 208 V C 0.795 176.885 176.094 -0.007 0.000 1.073 208 V CA -0.340 61.966 62.300 0.010 0.000 1.098 208 V CB 1.508 33.350 31.823 0.032 0.000 1.000 208 V HN 0.207 nan 8.190 nan 0.000 0.484 209 M N 5.691 125.277 119.600 -0.023 0.000 2.200 209 M HA 0.243 4.722 4.480 -0.002 0.000 0.355 209 M C 0.475 176.760 176.300 -0.024 0.000 1.283 209 M CA 0.018 55.293 55.300 -0.042 0.000 1.124 209 M CB 0.684 33.253 32.600 -0.053 0.000 1.625 209 M HN 0.597 nan 8.290 nan 0.000 0.463 210 I N 3.137 123.710 120.570 0.004 0.000 2.339 210 I HA 0.082 4.251 4.170 -0.002 0.000 0.245 210 I C 1.210 177.348 176.117 0.034 0.000 1.096 210 I CA 0.508 61.848 61.300 0.067 0.000 1.408 210 I CB -1.689 36.449 38.000 0.230 0.000 1.092 210 I HN 0.791 nan 8.210 nan 0.000 0.423 211 A N 0.947 123.785 122.820 0.030 0.000 2.584 211 A HA 0.309 4.628 4.320 -0.002 0.000 0.239 211 A C 1.539 179.101 177.584 -0.036 0.000 1.043 211 A CA 1.057 53.103 52.037 0.014 0.000 0.756 211 A CB -0.598 18.402 19.000 0.000 0.000 0.963 211 A HN 0.853 nan 8.150 nan 0.000 0.511 212 G N 1.720 110.499 108.800 -0.034 0.000 2.225 212 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.254 212 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.254 212 G C 0.372 175.186 174.900 -0.143 0.000 0.988 212 G CA 0.568 45.628 45.100 -0.067 0.000 0.625 212 G HN 0.783 nan 8.290 nan 0.000 0.527 213 K N 1.100 121.391 120.400 -0.182 0.000 2.126 213 K HA 0.580 4.899 4.320 -0.002 0.000 0.257 213 K C 0.122 176.710 176.600 -0.020 0.000 1.007 213 K CA -0.044 56.060 56.287 -0.306 0.000 0.928 213 K CB 0.797 33.155 32.500 -0.236 0.000 1.013 213 K HN 0.131 nan 8.250 nan 0.000 0.473 214 T N 1.471 116.158 114.554 0.222 0.000 2.767 214 T HA 0.329 4.677 4.350 -0.002 0.000 0.284 214 T C -0.389 174.335 174.700 0.039 0.000 0.973 214 T CA -0.411 61.772 62.100 0.139 0.000 0.996 214 T CB 0.267 69.212 68.868 0.129 0.000 0.927 214 T HN 0.465 nan 8.240 nan 0.000 0.456 215 C N 2.450 121.726 119.300 -0.041 0.000 2.455 215 C HA 0.596 5.054 4.460 -0.002 0.000 0.320 215 C C 0.553 175.443 174.990 -0.167 0.000 1.226 215 C CA -1.208 57.739 59.018 -0.118 0.000 1.569 215 C CB 0.500 28.207 27.740 -0.054 0.000 2.200 215 C HN 0.991 nan 8.230 nan 0.000 0.491 216 C N 4.084 123.221 119.300 -0.273 0.000 2.239 216 C HA 0.672 5.130 4.460 -0.002 0.000 0.325 216 C C -0.127 174.817 174.990 -0.078 0.000 1.231 216 C CA -0.031 58.876 59.018 -0.185 0.000 1.652 216 C CB -1.296 26.307 27.740 -0.229 0.000 2.284 216 C HN 0.746 nan 8.230 nan 0.000 0.499 217 V N 6.910 126.782 119.914 -0.069 0.000 2.347 217 V HA 0.294 4.412 4.120 -0.002 0.000 0.280 217 V C 0.185 176.273 176.094 -0.011 0.000 1.021 217 V CA -0.403 61.877 62.300 -0.034 0.000 0.847 217 V CB 0.781 32.564 31.823 -0.067 0.000 0.990 217 V HN 0.982 nan 8.190 nan 0.000 0.444 218 C N 4.656 123.969 119.300 0.022 0.000 2.285 218 C HA 0.831 5.290 4.460 -0.002 0.000 0.335 218 C C 0.950 175.964 174.990 0.039 0.000 1.267 218 C CA -0.153 58.880 59.018 0.025 0.000 1.762 218 C CB -0.491 27.268 27.740 0.032 0.000 2.365 218 C HN 1.350 nan 8.230 nan 0.000 0.527 219 G N 2.278 111.107 108.800 0.048 0.000 2.719 219 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.686 219 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.686 219 G C -1.179 173.803 174.900 0.136 0.000 1.201 219 G CA -0.556 44.588 45.100 0.072 0.000 0.768 219 G HN 0.922 nan 8.290 nan 0.000 0.629 220 Y N 1.991 122.270 120.300 -0.035 0.000 2.685 220 Y HA 0.514 5.062 4.550 -0.002 0.000 0.284 220 Y C 1.107 176.989 175.900 -0.031 0.000 0.944 220 Y CA 0.406 58.478 58.100 -0.047 0.000 1.107 220 Y CB 0.110 38.542 38.460 -0.047 0.000 1.188 220 Y HN 1.049 nan 8.280 nan 0.000 0.635 221 G N 0.123 108.875 108.800 -0.080 0.000 2.509 221 G HA2 0.051 4.010 3.960 -0.002 0.000 0.269 221 G HA3 0.051 4.010 3.960 -0.002 0.000 0.269 221 G C 0.444 175.207 174.900 -0.228 0.000 1.416 221 G CA -0.021 45.010 45.100 -0.115 0.000 1.052 221 G HN 0.242 nan 8.290 nan 0.000 0.542 222 D N -1.138 119.156 120.400 -0.176 0.000 2.149 222 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 222 D C 2.681 178.858 176.300 -0.205 0.000 0.990 222 D CA 0.784 54.654 54.000 -0.216 0.000 0.839 222 D CB -0.302 40.396 40.800 -0.170 0.000 0.948 222 D HN 0.059 nan 8.370 nan 0.000 0.460 223 V N 0.756 120.595 119.914 -0.125 0.000 2.261 223 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 223 V C 2.559 178.590 176.094 -0.105 0.000 1.047 223 V CA 2.095 64.349 62.300 -0.077 0.000 1.015 223 V CB -1.065 30.750 31.823 -0.012 0.000 0.642 223 V HN 0.268 nan 8.190 nan 0.000 0.446 224 G N -0.452 108.274 108.800 -0.122 0.000 2.442 224 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.219 224 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.219 224 G C 1.665 176.425 174.900 -0.233 0.000 1.141 224 G CA 0.881 45.916 45.100 -0.109 0.000 0.763 224 G HN 0.483 nan 8.290 nan 0.000 0.554 225 K N 0.060 120.149 120.400 -0.518 0.000 2.057 225 K HA -0.023 4.296 4.320 -0.002 0.000 0.207 225 K C 2.776 179.240 176.600 -0.227 0.000 1.049 225 K CA 0.945 56.869 56.287 -0.605 0.000 0.931 225 K CB -0.368 31.718 32.500 -0.690 0.000 0.714 225 K HN 0.269 nan 8.250 nan 0.000 0.440 226 G N 0.870 109.551 108.800 -0.199 0.000 2.402 226 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 226 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 226 G C 1.614 176.470 174.900 -0.074 0.000 1.162 226 G CA 0.880 45.907 45.100 -0.122 0.000 0.777 226 G HN 0.309 nan 8.290 nan 0.000 0.539 227 C N 0.912 120.171 119.300 -0.069 0.000 2.446 227 C HA 0.225 4.683 4.460 -0.002 0.000 0.277 227 C C 3.525 178.486 174.990 -0.049 0.000 1.275 227 C CA 0.735 59.728 59.018 -0.041 0.000 1.727 227 C CB -0.885 26.841 27.740 -0.024 0.000 2.010 227 C HN 0.556 nan 8.230 nan 0.000 0.486 228 A N 0.596 123.375 122.820 -0.069 0.000 1.898 228 A HA 0.104 4.422 4.320 -0.002 0.000 0.216 228 A C 2.355 179.971 177.584 0.052 0.000 1.181 228 A CA 1.961 53.929 52.037 -0.115 0.000 0.620 228 A CB -0.824 17.966 19.000 -0.349 0.000 0.819 228 A HN 0.556 nan 8.150 nan 0.000 0.442 229 A N -0.130 122.738 122.820 0.080 0.000 1.930 229 A HA 0.209 4.528 4.320 -0.002 0.000 0.217 229 A C 2.490 180.058 177.584 -0.026 0.000 1.175 229 A CA 1.919 54.012 52.037 0.094 0.000 0.627 229 A CB -0.976 18.057 19.000 0.056 0.000 0.815 229 A HN 0.987 nan 8.150 nan 0.000 0.443 230 A N 0.054 122.824 122.820 -0.084 0.000 1.865 230 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 230 A C 2.183 179.612 177.584 -0.258 0.000 1.191 230 A CA 1.646 53.557 52.037 -0.210 0.000 0.623 230 A CB -0.735 18.179 19.000 -0.143 0.000 0.826 230 A HN 0.474 nan 8.150 nan 0.000 0.444 231 L N -0.942 120.226 121.223 -0.092 0.000 2.017 231 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 231 L C 2.810 179.694 176.870 0.023 0.000 1.073 231 L CA 1.788 56.620 54.840 -0.014 0.000 0.745 231 L CB -0.561 41.509 42.059 0.019 0.000 0.894 231 L HN 0.500 nan 8.230 nan 0.000 0.432 232 R N 0.841 121.377 120.500 0.059 0.000 2.091 232 R HA -0.200 4.138 4.340 -0.002 0.000 0.238 232 R C 2.298 178.620 176.300 0.037 0.000 1.136 232 R CA 1.534 57.693 56.100 0.097 0.000 0.959 232 R CB -0.311 30.105 30.300 0.192 0.000 0.856 232 R HN 0.328 nan 8.270 nan 0.000 0.437 233 A N 0.615 123.404 122.820 -0.051 0.000 1.948 233 A HA -0.156 4.162 4.320 -0.002 0.000 0.220 233 A C 1.609 179.233 177.584 0.067 0.000 1.177 233 A CA 1.267 53.255 52.037 -0.082 0.000 0.636 233 A CB -0.564 18.279 19.000 -0.261 0.000 0.815 233 A HN 0.404 nan 8.150 nan 0.000 0.449 234 F N -0.736 119.230 119.950 0.028 0.000 2.797 234 F HA 0.349 4.874 4.527 -0.003 0.000 0.302 234 F C 1.842 177.647 175.800 0.008 0.000 1.130 234 F CA -0.046 57.963 58.000 0.015 0.000 1.387 234 F CB -0.658 38.350 39.000 0.013 0.000 1.107 234 F HN 0.387 nan 8.300 nan 0.000 0.577 235 G N -0.009 108.895 108.800 0.175 0.000 2.131 235 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.223 235 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.223 235 G C 0.327 175.271 174.900 0.073 0.000 0.990 235 G CA -0.111 45.049 45.100 0.100 0.000 0.671 235 G HN 0.634 nan 8.290 nan 0.000 0.521 236 A N -0.159 122.712 122.820 0.086 0.000 2.302 236 A HA 0.800 5.119 4.320 -0.002 0.000 0.285 236 A C 0.675 178.299 177.584 0.066 0.000 1.105 236 A CA -0.289 51.783 52.037 0.059 0.000 0.816 236 A CB 0.620 19.657 19.000 0.060 0.000 1.067 236 A HN 0.489 nan 8.150 nan 0.000 0.489 237 R N 1.514 122.047 120.500 0.054 0.000 2.229 237 R HA 0.496 4.834 4.340 -0.002 0.000 0.328 237 R C -1.530 174.810 176.300 0.066 0.000 1.009 237 R CA -0.211 55.930 56.100 0.068 0.000 0.864 237 R CB 0.855 31.184 30.300 0.049 0.000 1.085 237 R HN 0.494 nan 8.270 nan 0.000 0.453 238 V N 5.374 125.358 119.914 0.117 0.000 2.398 238 V HA 0.306 4.424 4.120 -0.002 0.000 0.286 238 V C -0.088 176.027 176.094 0.036 0.000 1.026 238 V CA -0.746 61.581 62.300 0.044 0.000 0.868 238 V CB 1.828 33.633 31.823 -0.030 0.000 0.982 238 V HN 0.447 nan 8.190 nan 0.000 0.443 239 V N 5.841 125.730 119.914 -0.042 0.000 2.398 239 V HA 0.457 4.575 4.120 -0.002 0.000 0.286 239 V C -0.025 176.006 176.094 -0.106 0.000 1.026 239 V CA -0.516 61.753 62.300 -0.052 0.000 0.868 239 V CB 1.849 33.643 31.823 -0.048 0.000 0.982 239 V HN 0.612 nan 8.190 nan 0.000 0.443 240 V N 4.143 123.979 119.914 -0.129 0.000 2.532 240 V HA 0.625 4.743 4.120 -0.002 0.000 0.295 240 V C 0.409 176.447 176.094 -0.094 0.000 1.041 240 V CA -0.334 61.872 62.300 -0.157 0.000 0.926 240 V CB 2.152 33.787 31.823 -0.315 0.000 0.992 240 V HN 1.025 nan 8.190 nan 0.000 0.457 241 T N 1.272 115.793 114.554 -0.055 0.000 2.885 241 T HA 0.794 5.143 4.350 -0.002 0.000 0.285 241 T C -0.823 173.871 174.700 -0.010 0.000 1.019 241 T CA -0.604 61.477 62.100 -0.033 0.000 1.010 241 T CB 2.227 71.081 68.868 -0.023 0.000 1.022 241 T HN 0.600 nan 8.240 nan 0.000 0.466 242 E N 0.984 121.180 120.200 -0.006 0.000 2.390 242 E HA 0.350 4.698 4.350 -0.002 0.000 0.280 242 E C 0.483 177.089 176.600 0.010 0.000 0.992 242 E CA -0.601 55.808 56.400 0.014 0.000 0.790 242 E CB 2.268 31.979 29.700 0.018 0.000 1.248 242 E HN 0.612 nan 8.360 nan 0.000 0.447 243 V N -1.915 118.011 119.914 0.019 0.000 3.621 243 V HA 0.298 4.417 4.120 -0.002 0.000 0.263 243 V C 0.538 176.641 176.094 0.015 0.000 1.272 243 V CA 0.249 62.557 62.300 0.014 0.000 1.080 243 V CB 0.501 32.333 31.823 0.015 0.000 0.816 243 V HN 0.392 nan 8.190 nan 0.000 0.451 244 D N 1.989 122.402 120.400 0.022 0.000 2.274 244 D HA 0.334 4.972 4.640 -0.002 0.000 0.239 244 D C -1.544 174.769 176.300 0.022 0.000 1.104 244 D CA -2.150 51.863 54.000 0.022 0.000 0.840 244 D CB 2.389 43.207 40.800 0.029 0.000 1.100 244 D HN 0.108 nan 8.370 nan 0.000 0.477 245 P HA -0.109 nan 4.420 nan 0.000 0.216 245 P C 1.841 179.152 177.300 0.017 0.000 1.150 245 P CA 0.811 63.917 63.100 0.011 0.000 0.837 245 P CB 0.576 32.280 31.700 0.006 0.000 0.786 246 I N 0.172 120.756 120.570 0.024 0.000 2.113 246 I HA -0.299 3.870 4.170 -0.002 0.000 0.238 246 I C 2.076 178.227 176.117 0.057 0.000 1.070 246 I CA 1.899 63.218 61.300 0.032 0.000 1.332 246 I CB -1.116 36.901 38.000 0.028 0.000 1.044 246 I HN -0.074 nan 8.210 nan 0.000 0.402 247 N N 1.259 120.006 118.700 0.078 0.000 2.104 247 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 247 N C 1.870 177.446 175.510 0.111 0.000 1.024 247 N CA 1.575 54.717 53.050 0.153 0.000 0.853 247 N CB -0.422 38.166 38.487 0.169 0.000 1.008 247 N HN 0.387 nan 8.380 nan 0.000 0.424 248 A N 0.615 123.456 122.820 0.034 0.000 1.908 248 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 248 A C 2.094 179.650 177.584 -0.047 0.000 1.181 248 A CA 1.078 53.096 52.037 -0.033 0.000 0.627 248 A CB -0.773 18.215 19.000 -0.020 0.000 0.818 248 A HN 0.248 nan 8.150 nan 0.000 0.445 249 L N -0.024 121.194 121.223 -0.008 0.000 2.056 249 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 249 L C 2.505 179.378 176.870 0.006 0.000 1.078 249 L CA 2.243 57.080 54.840 -0.005 0.000 0.749 249 L CB -0.950 41.113 42.059 0.007 0.000 0.901 249 L HN 0.528 nan 8.230 nan 0.000 0.433 250 Q N -0.704 119.125 119.800 0.049 0.000 2.061 250 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 250 Q C 2.254 178.294 176.000 0.066 0.000 0.984 250 Q CA 1.903 57.774 55.803 0.114 0.000 0.846 250 Q CB -0.478 28.404 28.738 0.239 0.000 0.902 250 Q HN 0.668 nan 8.270 nan 0.000 0.421 251 A N 0.672 123.377 122.820 -0.192 0.000 1.908 251 A HA -0.248 4.070 4.320 -0.002 0.000 0.218 251 A C 2.208 179.723 177.584 -0.115 0.000 1.181 251 A CA 1.901 53.620 52.037 -0.530 0.000 0.627 251 A CB -0.902 17.526 19.000 -0.952 0.000 0.818 251 A HN 0.368 nan 8.150 nan 0.000 0.445 252 S N -0.964 114.678 115.700 -0.097 0.000 2.382 252 S HA -0.145 4.323 4.470 -0.002 0.000 0.228 252 S C 1.939 176.510 174.600 -0.050 0.000 1.027 252 S CA 1.771 59.938 58.200 -0.055 0.000 0.991 252 S CB -0.394 62.779 63.200 -0.045 0.000 0.823 252 S HN 0.414 nan 8.310 nan 0.000 0.469 253 M N 0.959 120.541 119.600 -0.029 0.000 2.557 253 M HA 0.150 4.628 4.480 -0.002 0.000 0.259 253 M C 1.092 177.367 176.300 -0.042 0.000 1.086 253 M CA 0.813 56.098 55.300 -0.024 0.000 1.096 253 M CB -0.801 31.799 32.600 0.001 0.000 1.424 253 M HN 0.335 nan 8.290 nan 0.000 0.488 254 E N -0.142 120.028 120.200 -0.051 0.000 2.463 254 E HA 0.256 4.605 4.350 -0.002 0.000 0.193 254 E C 1.234 177.609 176.600 -0.375 0.000 1.041 254 E CA 0.413 56.739 56.400 -0.124 0.000 0.879 254 E CB 0.212 29.938 29.700 0.043 0.000 0.997 254 E HN 0.592 nan 8.360 nan 0.000 0.478 255 G N 1.079 109.705 108.800 -0.290 0.000 2.141 255 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.231 255 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.231 255 G C -0.360 174.349 174.900 -0.318 0.000 0.984 255 G CA -0.215 44.699 45.100 -0.310 0.000 0.660 255 G HN 0.164 nan 8.290 nan 0.000 0.525 256 Y N 0.433 120.679 120.300 -0.090 0.000 2.342 256 Y HA 0.606 5.156 4.550 -0.001 0.000 0.334 256 Y C 0.723 176.557 175.900 -0.109 0.000 1.067 256 Y CA -0.969 57.067 58.100 -0.106 0.000 1.128 256 Y CB 1.160 39.521 38.460 -0.165 0.000 1.200 256 Y HN 0.246 nan 8.280 nan 0.000 0.464 257 Q N 1.971 121.819 119.800 0.081 0.000 2.337 257 Q HA 0.357 4.695 4.340 -0.002 0.000 0.270 257 Q C -1.323 174.671 176.000 -0.010 0.000 1.002 257 Q CA -0.210 55.603 55.803 0.017 0.000 0.888 257 Q CB 0.676 29.419 28.738 0.010 0.000 1.222 257 Q HN 0.586 nan 8.270 nan 0.000 0.400 258 V N 3.579 123.473 119.914 -0.034 0.000 2.370 258 V HA 0.780 4.898 4.120 -0.002 0.000 0.283 258 V C -0.182 175.888 176.094 -0.039 0.000 1.023 258 V CA -0.079 62.188 62.300 -0.055 0.000 0.857 258 V CB 0.682 32.464 31.823 -0.069 0.000 0.985 258 V HN 0.924 nan 8.190 nan 0.000 0.443 259 A N 4.931 127.728 122.820 -0.039 0.000 2.535 259 A HA 0.913 5.232 4.320 -0.002 0.000 0.296 259 A C -1.213 176.353 177.584 -0.030 0.000 1.248 259 A CA -0.772 51.247 52.037 -0.030 0.000 0.686 259 A CB 1.113 20.097 19.000 -0.027 0.000 1.315 259 A HN 0.632 nan 8.150 nan 0.000 0.460 260 L N 0.281 121.488 121.223 -0.026 0.000 2.399 260 L HA 0.344 4.682 4.340 -0.002 0.000 0.265 260 L C 1.421 178.266 176.870 -0.041 0.000 1.089 260 L CA -0.773 54.051 54.840 -0.027 0.000 0.802 260 L CB 1.185 43.234 42.059 -0.017 0.000 1.180 260 L HN 0.534 nan 8.230 nan 0.000 0.454 261 V N 0.768 120.638 119.914 -0.074 0.000 2.392 261 V HA -0.223 3.896 4.120 -0.002 0.000 0.249 261 V C 2.298 178.327 176.094 -0.107 0.000 1.059 261 V CA 1.954 64.169 62.300 -0.142 0.000 1.051 261 V CB -0.712 30.872 31.823 -0.398 0.000 0.658 261 V HN 0.944 nan 8.190 nan 0.000 0.455 262 E N -0.421 119.744 120.200 -0.059 0.000 2.347 262 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 262 E C 1.426 178.020 176.600 -0.010 0.000 1.008 262 E CA 0.953 57.352 56.400 -0.001 0.000 0.852 262 E CB -0.466 29.256 29.700 0.037 0.000 0.783 262 E HN 0.562 nan 8.360 nan 0.000 0.505 263 D N 1.389 121.780 120.400 -0.015 0.000 2.178 263 D HA -0.095 4.544 4.640 -0.002 0.000 0.202 263 D C 1.910 178.206 176.300 -0.007 0.000 0.974 263 D CA 1.781 55.773 54.000 -0.014 0.000 0.841 263 D CB 0.358 41.148 40.800 -0.017 0.000 0.953 263 D HN 0.321 nan 8.370 nan 0.000 0.478 264 V N -1.627 118.288 119.914 0.001 0.000 3.432 264 V HA 0.148 4.267 4.120 -0.002 0.000 0.298 264 V C 2.021 178.147 176.094 0.055 0.000 1.464 264 V CA 0.028 62.328 62.300 -0.001 0.000 1.046 264 V CB -0.332 31.465 31.823 -0.043 0.000 0.887 264 V HN 0.025 nan 8.190 nan 0.000 0.441 265 M N 1.143 120.821 119.600 0.131 0.000 2.279 265 M HA 0.092 4.571 4.480 -0.002 0.000 0.264 265 M C 1.928 178.395 176.300 0.278 0.000 1.062 265 M CA 2.428 57.909 55.300 0.301 0.000 1.099 265 M CB -0.615 32.082 32.600 0.162 0.000 1.394 265 M HN 0.301 nan 8.290 nan 0.000 0.426 266 A N 0.427 123.332 122.820 0.143 0.000 2.072 266 A HA -0.023 4.295 4.320 -0.002 0.000 0.216 266 A C 1.479 179.091 177.584 0.048 0.000 1.156 266 A CA 1.137 53.241 52.037 0.112 0.000 0.701 266 A CB -0.204 18.841 19.000 0.075 0.000 0.816 266 A HN 0.599 nan 8.150 nan 0.000 0.458 267 D N -0.020 120.382 120.400 0.004 0.000 2.380 267 D HA 0.235 4.874 4.640 -0.002 0.000 0.212 267 D C 0.957 177.132 176.300 -0.209 0.000 1.021 267 D CA 0.731 54.682 54.000 -0.082 0.000 0.884 267 D CB -0.204 40.569 40.800 -0.045 0.000 1.001 267 D HN 0.332 nan 8.370 nan 0.000 0.506 268 A N 0.797 123.492 122.820 -0.209 0.000 2.488 268 A HA 0.101 4.420 4.320 -0.002 0.000 0.249 268 A C 0.359 177.728 177.584 -0.358 0.000 1.083 268 A CA 0.034 51.843 52.037 -0.381 0.000 0.768 268 A CB 0.065 18.555 19.000 -0.850 0.000 1.017 268 A HN 0.128 nan 8.150 nan 0.000 0.496 269 H N 1.593 120.573 119.070 -0.150 0.000 2.482 269 H HA 0.286 4.841 4.556 -0.002 0.000 0.286 269 H C -0.069 175.237 175.328 -0.036 0.000 1.017 269 H CA 1.187 57.213 56.048 -0.037 0.000 1.322 269 H CB 0.050 29.808 29.762 -0.007 0.000 1.426 269 H HN 0.563 nan 8.280 nan 0.000 0.546 270 I N 0.048 120.581 120.570 -0.062 0.000 2.619 270 I HA 0.240 4.408 4.170 -0.002 0.000 0.292 270 I C -1.337 174.615 176.117 -0.276 0.000 1.100 270 I CA -0.762 60.523 61.300 -0.026 0.000 1.043 270 I CB 2.506 40.529 38.000 0.038 0.000 1.239 270 I HN -0.106 nan 8.210 nan 0.000 0.420 271 F N 4.883 124.872 119.950 0.066 0.000 2.467 271 F HA 0.619 5.146 4.527 -0.001 0.000 0.336 271 F C -0.321 175.503 175.800 0.040 0.000 1.123 271 F CA -0.897 57.123 58.000 0.034 0.000 0.964 271 F CB 1.970 40.984 39.000 0.023 0.000 1.136 271 F HN -0.055 nan 8.300 nan 0.000 0.447 272 V N 1.907 121.913 119.914 0.154 0.000 2.483 272 V HA 0.442 4.561 4.120 -0.002 0.000 0.297 272 V C -0.318 175.832 176.094 0.093 0.000 1.027 272 V CA -0.914 61.452 62.300 0.110 0.000 0.855 272 V CB 1.878 33.738 31.823 0.061 0.000 0.995 272 V HN 0.807 nan 8.190 nan 0.000 0.424 273 T N 0.132 114.742 114.554 0.094 0.000 2.799 273 T HA 0.536 4.884 4.350 -0.002 0.000 0.286 273 T C 0.481 175.220 174.700 0.064 0.000 0.973 273 T CA 0.153 62.298 62.100 0.076 0.000 1.035 273 T CB 1.409 70.324 68.868 0.078 0.000 0.932 273 T HN 0.895 nan 8.240 nan 0.000 0.469 274 T N -1.649 112.937 114.554 0.053 0.000 3.475 274 T HA 0.161 4.510 4.350 -0.002 0.000 0.310 274 T C 1.365 176.092 174.700 0.046 0.000 0.963 274 T CA 0.184 62.311 62.100 0.045 0.000 0.985 274 T CB -0.375 68.508 68.868 0.025 0.000 1.198 274 T HN 0.730 nan 8.240 nan 0.000 0.508 275 T N -2.048 112.540 114.554 0.056 0.000 3.035 275 T HA 0.382 4.731 4.350 -0.002 0.000 0.259 275 T C 2.144 176.883 174.700 0.065 0.000 1.078 275 T CA 0.984 63.117 62.100 0.055 0.000 1.132 275 T CB -0.623 68.277 68.868 0.054 0.000 0.900 275 T HN 1.310 nan 8.240 nan 0.000 0.480 276 G N 1.160 110.010 108.800 0.083 0.000 2.155 276 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.257 276 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.257 276 G C -0.076 174.897 174.900 0.121 0.000 0.983 276 G CA 0.289 45.453 45.100 0.107 0.000 0.676 276 G HN 0.785 nan 8.290 nan 0.000 0.528 277 N N -0.401 118.359 118.700 0.102 0.000 2.381 277 N HA 0.542 5.281 4.740 -0.002 0.000 0.294 277 N C -1.002 174.561 175.510 0.087 0.000 1.216 277 N CA -0.800 52.304 53.050 0.090 0.000 0.803 277 N CB 1.355 39.880 38.487 0.063 0.000 1.372 277 N HN 0.026 nan 8.380 nan 0.000 0.500 278 D N 0.446 120.889 120.400 0.071 0.000 2.283 278 D HA 0.200 4.839 4.640 -0.002 0.000 0.248 278 D C -0.707 175.616 176.300 0.038 0.000 1.072 278 D CA 0.441 54.477 54.000 0.058 0.000 0.929 278 D CB 0.571 41.396 40.800 0.042 0.000 1.182 278 D HN 0.489 nan 8.370 nan 0.000 0.433 279 D N 1.066 121.485 120.400 0.031 0.000 2.737 279 D HA -0.140 4.498 4.640 -0.002 0.000 0.243 279 D C 1.008 177.314 176.300 0.009 0.000 1.109 279 D CA 0.170 54.173 54.000 0.005 0.000 0.702 279 D CB -0.485 40.307 40.800 -0.014 0.000 1.068 279 D HN 0.299 nan 8.370 nan 0.000 0.432 280 I N -0.695 119.887 120.570 0.019 0.000 2.556 280 I HA 0.004 4.172 4.170 -0.002 0.000 0.251 280 I C 1.335 177.459 176.117 0.011 0.000 1.105 280 I CA 0.753 62.066 61.300 0.021 0.000 1.436 280 I CB -0.024 37.991 38.000 0.024 0.000 1.139 280 I HN 0.119 nan 8.210 nan 0.000 0.438 281 I N 2.718 123.263 120.570 -0.041 0.000 2.355 281 I HA 0.271 4.439 4.170 -0.002 0.000 0.288 281 I C 0.425 176.360 176.117 -0.303 0.000 0.999 281 I CA -0.021 61.182 61.300 -0.162 0.000 1.163 281 I CB 0.769 38.596 38.000 -0.289 0.000 1.316 281 I HN 0.178 nan 8.210 nan 0.000 0.454 282 T N 0.709 115.014 114.554 -0.415 0.000 2.831 282 T HA 0.298 4.647 4.350 -0.002 0.000 0.287 282 T C 1.168 175.402 174.700 -0.778 0.000 1.070 282 T CA -0.036 61.750 62.100 -0.524 0.000 1.010 282 T CB 1.473 70.045 68.868 -0.493 0.000 1.264 282 T HN 0.483 nan 8.240 nan 0.000 0.532 283 S N -0.178 115.030 115.700 -0.820 0.000 2.441 283 S HA -0.183 4.285 4.470 -0.002 0.000 0.242 283 S C 1.095 175.202 174.600 -0.821 0.000 1.018 283 S CA 1.650 59.039 58.200 -1.353 0.000 0.988 283 S CB -0.943 61.105 63.200 -1.920 0.000 0.778 283 S HN 0.719 nan 8.310 nan 0.000 0.498 284 D N 0.880 120.845 120.400 -0.726 0.000 2.348 284 D HA 0.083 4.721 4.640 -0.002 0.000 0.216 284 D C 1.402 177.427 176.300 -0.459 0.000 0.970 284 D CA 0.912 54.569 54.000 -0.571 0.000 0.889 284 D CB -0.123 40.301 40.800 -0.626 0.000 0.912 284 D HN 0.774 nan 8.370 nan 0.000 0.524 285 H N -2.139 116.734 119.070 -0.328 0.000 2.501 285 H HA 0.161 4.716 4.556 -0.002 0.000 0.281 285 H C 1.289 176.461 175.328 -0.260 0.000 0.988 285 H CA -0.177 55.691 56.048 -0.300 0.000 1.232 285 H CB 0.064 29.523 29.762 -0.505 0.000 1.455 285 H HN -0.044 nan 8.280 nan 0.000 0.501 286 F N 1.553 121.439 119.950 -0.106 0.000 2.120 286 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 286 F C -0.657 175.112 175.800 -0.052 0.000 1.095 286 F CA 0.922 58.885 58.000 -0.062 0.000 1.249 286 F CB -1.585 37.440 39.000 0.043 0.000 0.995 286 F HN 0.172 nan 8.300 nan 0.000 0.480 287 P HA -0.100 nan 4.420 nan 0.000 0.226 287 P C 0.917 178.029 177.300 -0.313 0.000 1.153 287 P CA 1.414 64.416 63.100 -0.163 0.000 0.777 287 P CB -0.111 31.398 31.700 -0.319 0.000 0.794 288 H N -2.588 116.532 119.070 0.083 0.000 2.586 288 H HA 0.274 4.829 4.556 -0.002 0.000 0.273 288 H C 0.876 176.261 175.328 0.094 0.000 0.997 288 H CA 0.021 56.113 56.048 0.073 0.000 1.177 288 H CB -0.164 29.632 29.762 0.057 0.000 1.471 288 H HN 0.225 nan 8.280 nan 0.000 0.538 289 M N 2.343 122.046 119.600 0.171 0.000 2.245 289 M HA 0.088 4.567 4.480 -0.002 0.000 0.344 289 M C 0.947 177.348 176.300 0.168 0.000 1.170 289 M CA 0.141 55.561 55.300 0.200 0.000 1.135 289 M CB 1.025 33.743 32.600 0.196 0.000 1.574 289 M HN 0.194 nan 8.290 nan 0.000 0.452 290 R N 0.980 121.573 120.500 0.155 0.000 2.801 290 R HA 0.173 4.512 4.340 -0.002 0.000 0.273 290 R C -0.491 175.884 176.300 0.125 0.000 1.080 290 R CA -0.773 55.387 56.100 0.099 0.000 1.197 290 R CB 0.198 30.510 30.300 0.021 0.000 1.109 290 R HN 0.448 nan 8.270 nan 0.000 0.535 291 D N 0.330 120.798 120.400 0.114 0.000 2.458 291 D HA -0.005 4.633 4.640 -0.002 0.000 0.243 291 D C -0.380 176.021 176.300 0.169 0.000 1.146 291 D CA 0.857 54.949 54.000 0.153 0.000 0.877 291 D CB 0.258 41.148 40.800 0.150 0.000 1.176 291 D HN 0.611 nan 8.370 nan 0.000 0.461 292 D N 1.207 121.732 120.400 0.208 0.000 2.945 292 D HA -0.193 4.446 4.640 -0.002 0.000 0.225 292 D C -0.469 175.947 176.300 0.193 0.000 1.158 292 D CA 0.969 55.079 54.000 0.183 0.000 0.805 292 D CB -1.392 39.483 40.800 0.124 0.000 1.098 292 D HN 0.519 nan 8.370 nan 0.000 0.426 293 A N 0.154 123.109 122.820 0.224 0.000 2.498 293 A HA 0.405 4.724 4.320 -0.002 0.000 0.239 293 A C 0.709 178.473 177.584 0.299 0.000 1.068 293 A CA 0.230 52.436 52.037 0.281 0.000 0.766 293 A CB 0.379 19.616 19.000 0.395 0.000 1.003 293 A HN 0.323 nan 8.150 nan 0.000 0.497 294 I N 2.593 123.342 120.570 0.300 0.000 2.336 294 I HA 0.327 4.496 4.170 -0.002 0.000 0.292 294 I C -0.614 175.708 176.117 0.343 0.000 0.991 294 I CA -0.461 60.997 61.300 0.264 0.000 1.227 294 I CB 1.752 39.865 38.000 0.188 0.000 1.366 294 I HN 0.302 nan 8.210 nan 0.000 0.466 295 V N 6.145 126.242 119.914 0.304 0.000 2.448 295 V HA 0.518 4.636 4.120 -0.002 0.000 0.295 295 V C -0.144 176.084 176.094 0.222 0.000 1.025 295 V CA -0.494 61.988 62.300 0.304 0.000 0.859 295 V CB 1.354 33.350 31.823 0.289 0.000 0.988 295 V HN 1.000 nan 8.190 nan 0.000 0.431 296 C N 2.836 122.256 119.300 0.199 0.000 3.291 296 C HA 0.907 5.365 4.460 -0.002 0.000 0.316 296 C C -0.855 174.212 174.990 0.128 0.000 1.391 296 C CA -0.910 58.196 59.018 0.146 0.000 1.394 296 C CB 1.527 29.339 27.740 0.120 0.000 1.744 296 C HN 0.842 nan 8.230 nan 0.000 0.461 297 N N -0.310 118.452 118.700 0.103 0.000 2.249 297 N HA 0.648 5.387 4.740 -0.002 0.000 0.296 297 N C -0.692 174.858 175.510 0.066 0.000 1.051 297 N CA -0.676 52.428 53.050 0.089 0.000 0.815 297 N CB 1.843 40.388 38.487 0.095 0.000 1.487 297 N HN 0.926 nan 8.380 nan 0.000 0.475 298 I N 1.145 121.749 120.570 0.057 0.000 4.240 298 I HA 0.491 4.660 4.170 -0.002 0.000 0.331 298 I C 0.723 176.862 176.117 0.037 0.000 1.381 298 I CA -0.316 61.007 61.300 0.039 0.000 1.136 298 I CB 0.059 38.084 38.000 0.043 0.000 1.137 298 I HN 0.636 nan 8.210 nan 0.000 0.411 299 G N -0.786 108.045 108.800 0.052 0.000 2.606 299 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.252 299 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.252 299 G C 0.369 175.297 174.900 0.047 0.000 1.206 299 G CA 0.027 45.166 45.100 0.065 0.000 0.861 299 G HN 0.400 nan 8.290 nan 0.000 0.561 300 H N -0.007 119.021 119.070 -0.070 0.000 2.353 300 H HA 0.037 4.592 4.556 -0.002 0.000 0.300 300 H C 0.123 175.264 175.328 -0.311 0.000 1.090 300 H CA 1.160 57.071 56.048 -0.228 0.000 1.327 300 H CB -0.039 29.487 29.762 -0.394 0.000 1.383 300 H HN 0.243 nan 8.280 nan 0.000 0.508 301 F N 0.491 120.485 119.950 0.073 0.000 2.443 301 F HA 0.162 4.688 4.527 -0.002 0.000 0.335 301 F C 1.070 176.882 175.800 0.019 0.000 1.104 301 F CA -0.891 57.117 58.000 0.012 0.000 1.013 301 F CB 1.413 40.455 39.000 0.070 0.000 1.136 301 F HN 0.260 nan 8.300 nan 0.000 0.470 302 D N -1.682 118.851 120.400 0.223 0.000 2.351 302 D HA -0.161 4.478 4.640 -0.002 0.000 0.216 302 D C 1.355 177.740 176.300 0.141 0.000 0.968 302 D CA 1.232 55.323 54.000 0.151 0.000 0.899 302 D CB -0.526 40.353 40.800 0.131 0.000 0.907 302 D HN 0.545 nan 8.370 nan 0.000 0.514 303 T N -2.186 112.457 114.554 0.147 0.000 3.163 303 T HA -0.022 4.327 4.350 -0.002 0.000 0.260 303 T C 1.319 176.079 174.700 0.099 0.000 1.156 303 T CA 0.160 62.321 62.100 0.101 0.000 1.072 303 T CB -0.167 68.734 68.868 0.055 0.000 0.937 303 T HN 0.264 nan 8.240 nan 0.000 0.528 304 E N 0.765 121.035 120.200 0.116 0.000 2.204 304 E HA 0.032 4.381 4.350 -0.002 0.000 0.195 304 E C 0.337 176.984 176.600 0.078 0.000 0.990 304 E CA 0.663 57.119 56.400 0.093 0.000 0.821 304 E CB -0.058 29.701 29.700 0.098 0.000 0.750 304 E HN 0.617 nan 8.360 nan 0.000 0.477 305 I N 1.017 121.649 120.570 0.103 0.000 2.474 305 I HA 0.079 4.248 4.170 -0.002 0.000 0.294 305 I C 0.117 176.335 176.117 0.168 0.000 1.005 305 I CA -0.450 60.930 61.300 0.133 0.000 1.113 305 I CB 1.835 39.946 38.000 0.184 0.000 1.289 305 I HN -0.239 nan 8.210 nan 0.000 0.436 306 Q N 4.249 124.180 119.800 0.218 0.000 3.026 306 Q HA 0.117 4.455 4.340 -0.002 0.000 0.258 306 Q C 0.966 177.141 176.000 0.292 0.000 1.388 306 Q CA -0.243 55.703 55.803 0.238 0.000 1.000 306 Q CB 0.569 29.426 28.738 0.198 0.000 1.634 306 Q HN 0.634 nan 8.270 nan 0.000 0.571 307 V N 0.498 120.511 119.914 0.165 0.000 2.343 307 V HA -0.231 3.887 4.120 -0.002 0.000 0.247 307 V C 2.145 178.233 176.094 -0.011 0.000 1.051 307 V CA 2.144 64.465 62.300 0.035 0.000 1.036 307 V CB -0.791 31.058 31.823 0.044 0.000 0.654 307 V HN 0.864 nan 8.190 nan 0.000 0.451 308 G N -1.142 107.689 108.800 0.051 0.000 2.513 308 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.219 308 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.219 308 G C 1.379 176.298 174.900 0.031 0.000 1.160 308 G CA 1.173 46.292 45.100 0.033 0.000 0.767 308 G HN 0.637 nan 8.290 nan 0.000 0.571 309 W N 0.629 121.890 121.300 -0.064 0.000 2.379 309 W HA 0.015 4.673 4.660 -0.002 0.000 0.307 309 W C 2.363 178.770 176.519 -0.188 0.000 1.200 309 W CA 1.247 58.549 57.345 -0.071 0.000 1.297 309 W CB -0.413 29.055 29.460 0.012 0.000 1.140 309 W HN 0.166 nan 8.180 nan 0.000 0.507 310 L N 1.521 122.743 121.223 -0.002 0.000 1.990 310 L HA -0.274 4.065 4.340 -0.002 0.000 0.213 310 L C 2.209 178.720 176.870 -0.598 0.000 1.072 310 L CA 2.461 56.998 54.840 -0.506 0.000 0.755 310 L CB -1.249 40.225 42.059 -0.976 0.000 0.889 310 L HN 0.132 nan 8.230 nan 0.000 0.432 311 E N -0.543 119.367 120.200 -0.484 0.000 2.110 311 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 311 E C 2.031 178.486 176.600 -0.241 0.000 0.988 311 E CA 1.172 57.385 56.400 -0.312 0.000 0.804 311 E CB -0.294 29.303 29.700 -0.171 0.000 0.745 311 E HN 0.672 nan 8.360 nan 0.000 0.458 312 A N 1.325 123.960 122.820 -0.309 0.000 2.067 312 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 312 A C 1.714 179.053 177.584 -0.409 0.000 1.156 312 A CA 0.711 52.566 52.037 -0.303 0.000 0.683 312 A CB 0.006 18.841 19.000 -0.275 0.000 0.808 312 A HN 0.109 nan 8.150 nan 0.000 0.455 313 N N -0.277 118.046 118.700 -0.628 0.000 2.250 313 N HA 0.182 4.920 4.740 -0.002 0.000 0.190 313 N C 0.508 175.773 175.510 -0.409 0.000 1.116 313 N CA 0.575 53.208 53.050 -0.696 0.000 0.881 313 N CB 0.255 37.867 38.487 -1.458 0.000 1.006 313 N HN 0.376 nan 8.380 nan 0.000 0.491 314 A N 1.517 124.164 122.820 -0.289 0.000 2.477 314 A HA 0.121 4.439 4.320 -0.002 0.000 0.246 314 A C 1.215 178.771 177.584 -0.047 0.000 1.078 314 A CA -0.037 51.944 52.037 -0.094 0.000 0.770 314 A CB 0.599 19.663 19.000 0.106 0.000 1.011 314 A HN -0.058 nan 8.150 nan 0.000 0.494 315 K N 1.124 121.505 120.400 -0.031 0.000 2.217 315 K HA 0.008 4.326 4.320 -0.002 0.000 0.202 315 K C 0.129 176.739 176.600 0.015 0.000 1.051 315 K CA 1.205 57.481 56.287 -0.019 0.000 0.952 315 K CB 0.074 32.558 32.500 -0.027 0.000 0.736 315 K HN 0.847 nan 8.250 nan 0.000 0.453 316 E N -0.205 120.024 120.200 0.048 0.000 2.340 316 E HA 0.221 4.570 4.350 -0.002 0.000 0.273 316 E C -0.998 175.665 176.600 0.105 0.000 0.891 316 E CA -0.586 55.850 56.400 0.061 0.000 0.757 316 E CB 2.304 32.029 29.700 0.041 0.000 1.231 316 E HN 0.093 nan 8.360 nan 0.000 0.439 317 H N 1.529 120.570 119.070 -0.047 0.000 2.600 317 H HA 0.511 5.066 4.556 -0.002 0.000 0.357 317 H C -1.793 173.428 175.328 -0.178 0.000 1.106 317 H CA -0.712 55.218 56.048 -0.197 0.000 1.193 317 H CB 1.456 31.114 29.762 -0.173 0.000 1.594 317 H HN 0.268 nan 8.280 nan 0.000 0.526 318 V N 5.136 124.515 119.914 -0.892 0.000 2.525 318 V HA 0.092 4.210 4.120 -0.002 0.000 0.299 318 V C 0.112 175.743 176.094 -0.773 0.000 1.034 318 V CA -0.879 61.002 62.300 -0.699 0.000 0.863 318 V CB 1.519 33.148 31.823 -0.323 0.000 0.999 318 V HN 0.810 nan 8.190 nan 0.000 0.423 319 E N 4.722 124.560 120.200 -0.603 0.000 2.104 319 E HA 0.138 4.487 4.350 -0.002 0.000 0.278 319 E C 0.649 177.147 176.600 -0.169 0.000 1.127 319 E CA -0.478 55.766 56.400 -0.261 0.000 0.897 319 E CB 0.627 30.286 29.700 -0.069 0.000 1.043 319 E HN 0.565 nan 8.360 nan 0.000 0.410 320 I N 4.321 124.806 120.570 -0.142 0.000 2.179 320 I HA -0.185 3.984 4.170 -0.002 0.000 0.242 320 I C 1.001 177.082 176.117 -0.060 0.000 1.088 320 I CA 1.671 62.914 61.300 -0.096 0.000 1.357 320 I CB -1.294 36.660 38.000 -0.076 0.000 1.051 320 I HN 0.634 nan 8.210 nan 0.000 0.409 321 K N -0.821 119.552 120.400 -0.045 0.000 2.672 321 K HA 0.395 4.714 4.320 -0.002 0.000 0.295 321 K C -3.111 173.478 176.600 -0.019 0.000 1.042 321 K CA -1.469 54.805 56.287 -0.022 0.000 0.869 321 K CB 0.811 33.303 32.500 -0.012 0.000 1.541 321 K HN -0.378 nan 8.250 nan 0.000 0.396 322 P HA 0.011 nan 4.420 nan 0.000 0.261 322 P C -0.975 176.284 177.300 -0.069 0.000 1.183 322 P CA 0.758 63.849 63.100 -0.014 0.000 0.761 322 P CB 0.405 32.118 31.700 0.022 0.000 0.785 323 Q N -0.455 119.263 119.800 -0.138 0.000 2.466 323 Q HA -0.119 4.220 4.340 -0.002 0.000 0.248 323 Q C -0.742 175.199 176.000 -0.099 0.000 0.791 323 Q CA 0.912 56.582 55.803 -0.221 0.000 1.225 323 Q CB -2.238 26.324 28.738 -0.293 0.000 1.418 323 Q HN 0.282 nan 8.270 nan 0.000 0.662 324 V N 1.031 120.915 119.914 -0.050 0.000 2.398 324 V HA 0.441 4.559 4.120 -0.002 0.000 0.282 324 V C -0.407 175.671 176.094 -0.026 0.000 1.014 324 V CA -0.700 61.588 62.300 -0.019 0.000 0.838 324 V CB 1.855 33.667 31.823 -0.018 0.000 1.018 324 V HN 0.105 nan 8.190 nan 0.000 0.432 325 D N 3.975 124.380 120.400 0.008 0.000 2.502 325 D HA 0.405 5.043 4.640 -0.002 0.000 0.249 325 D C -0.503 175.710 176.300 -0.145 0.000 1.092 325 D CA -0.607 53.347 54.000 -0.077 0.000 0.839 325 D CB 2.916 43.753 40.800 0.063 0.000 1.264 325 D HN 0.358 nan 8.370 nan 0.000 0.511 326 R N 2.625 122.939 120.500 -0.310 0.000 2.338 326 R HA 0.347 4.686 4.340 -0.002 0.000 0.317 326 R C -1.355 174.757 176.300 -0.312 0.000 0.968 326 R CA -0.504 55.490 56.100 -0.177 0.000 0.849 326 R CB 0.724 30.948 30.300 -0.127 0.000 1.128 326 R HN 0.374 nan 8.270 nan 0.000 0.448 327 Y N 1.539 121.904 120.300 0.107 0.000 2.364 327 Y HA 0.277 4.825 4.550 -0.002 0.000 0.340 327 Y C 0.128 176.077 175.900 0.083 0.000 0.975 327 Y CA -0.712 57.439 58.100 0.085 0.000 1.089 327 Y CB 2.462 40.930 38.460 0.012 0.000 1.192 327 Y HN 0.433 nan 8.280 nan 0.000 0.454 328 T N 5.306 119.959 114.554 0.166 0.000 2.744 328 T HA 0.360 4.709 4.350 -0.002 0.000 0.291 328 T C 0.172 174.862 174.700 -0.017 0.000 0.957 328 T CA -0.755 61.336 62.100 -0.014 0.000 1.002 328 T CB 0.227 69.068 68.868 -0.045 0.000 0.919 328 T HN 0.329 nan 8.240 nan 0.000 0.468 329 M N 1.945 121.512 119.600 -0.056 0.000 2.267 329 M HA 0.330 4.809 4.480 -0.002 0.000 0.303 329 M C 1.781 178.051 176.300 -0.049 0.000 1.164 329 M CA -0.924 54.356 55.300 -0.033 0.000 1.060 329 M CB 0.203 32.806 32.600 0.005 0.000 1.455 329 M HN 0.720 nan 8.290 nan 0.000 0.483 330 E N 1.221 121.400 120.200 -0.035 0.000 2.130 330 E HA -0.260 4.089 4.350 -0.002 0.000 0.196 330 E C 1.073 177.658 176.600 -0.026 0.000 0.998 330 E CA 1.973 58.355 56.400 -0.030 0.000 0.806 330 E CB 0.039 29.726 29.700 -0.021 0.000 0.738 330 E HN 0.760 nan 8.360 nan 0.000 0.459 331 N N -0.615 118.072 118.700 -0.022 0.000 2.609 331 N HA -0.049 4.689 4.740 -0.002 0.000 0.190 331 N C 1.265 176.754 175.510 -0.036 0.000 1.157 331 N CA 1.207 54.246 53.050 -0.018 0.000 0.918 331 N CB -0.062 38.421 38.487 -0.006 0.000 0.978 331 N HN 0.286 nan 8.380 nan 0.000 0.448 332 G N -0.885 107.872 108.800 -0.071 0.000 2.225 332 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.254 332 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.254 332 G C 0.195 174.958 174.900 -0.228 0.000 0.988 332 G CA 0.228 45.259 45.100 -0.115 0.000 0.625 332 G HN 0.502 nan 8.290 nan 0.000 0.527 333 R N 0.427 120.825 120.500 -0.171 0.000 2.543 333 R HA 0.593 4.931 4.340 -0.002 0.000 0.268 333 R C -0.049 176.088 176.300 -0.273 0.000 1.067 333 R CA -0.558 55.445 56.100 -0.163 0.000 1.142 333 R CB 0.499 30.800 30.300 0.002 0.000 1.110 333 R HN 0.466 nan 8.270 nan 0.000 0.549 334 H N 0.752 119.870 119.070 0.081 0.000 2.573 334 H HA 0.453 5.008 4.556 -0.002 0.000 0.351 334 H C -0.247 175.158 175.328 0.129 0.000 1.163 334 H CA -0.601 55.503 56.048 0.093 0.000 1.205 334 H CB 1.803 31.605 29.762 0.067 0.000 1.605 334 H HN 0.274 nan 8.280 nan 0.000 0.525 335 I N 2.881 123.619 120.570 0.280 0.000 2.499 335 I HA 0.236 4.405 4.170 -0.002 0.000 0.288 335 I C -0.255 176.032 176.117 0.284 0.000 1.048 335 I CA -0.534 60.925 61.300 0.264 0.000 1.062 335 I CB 2.104 40.237 38.000 0.221 0.000 1.238 335 I HN 0.285 nan 8.210 nan 0.000 0.426 336 I N 6.699 127.414 120.570 0.241 0.000 2.304 336 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 336 I C -0.565 175.688 176.117 0.226 0.000 1.018 336 I CA -0.518 60.903 61.300 0.202 0.000 1.260 336 I CB 1.383 39.468 38.000 0.141 0.000 1.390 336 I HN 0.328 nan 8.210 nan 0.000 0.475 337 L N 8.329 129.707 121.223 0.257 0.000 2.325 337 L HA 0.612 4.950 4.340 -0.002 0.000 0.278 337 L C -1.004 175.964 176.870 0.164 0.000 1.023 337 L CA -0.207 54.775 54.840 0.237 0.000 0.811 337 L CB 1.367 43.608 42.059 0.303 0.000 1.249 337 L HN 0.421 nan 8.230 nan 0.000 0.431 338 L N 5.706 127.003 121.223 0.124 0.000 2.341 338 L HA 0.609 4.948 4.340 -0.002 0.000 0.278 338 L C 0.956 177.837 176.870 0.019 0.000 1.005 338 L CA -0.774 54.103 54.840 0.062 0.000 0.818 338 L CB 1.651 43.750 42.059 0.067 0.000 1.259 338 L HN 0.900 nan 8.230 nan 0.000 0.418 339 A N 3.078 125.848 122.820 -0.082 0.000 2.748 339 A HA -0.234 4.084 4.320 -0.002 0.000 0.297 339 A C 0.977 178.489 177.584 -0.121 0.000 1.508 339 A CA 0.861 52.755 52.037 -0.238 0.000 0.799 339 A CB -1.454 17.463 19.000 -0.138 0.000 1.011 339 A HN 0.813 nan 8.150 nan 0.000 0.500 340 K N -3.260 117.129 120.400 -0.020 0.000 3.012 340 K HA -0.278 4.040 4.320 -0.002 0.000 0.259 340 K C 1.473 178.162 176.600 0.148 0.000 0.989 340 K CA 1.688 58.046 56.287 0.119 0.000 0.728 340 K CB -2.376 30.252 32.500 0.213 0.000 1.260 340 K HN 2.408 nan 8.250 nan 0.000 0.480 341 G N -0.825 108.049 108.800 0.123 0.000 2.184 341 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.264 341 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.264 341 G C 0.307 175.283 174.900 0.127 0.000 0.975 341 G CA 0.850 46.028 45.100 0.129 0.000 0.642 341 G HN 0.414 nan 8.290 nan 0.000 0.536 342 R N -0.228 120.364 120.500 0.154 0.000 2.637 342 R HA 0.581 4.920 4.340 -0.002 0.000 0.269 342 R C 0.909 177.261 176.300 0.086 0.000 1.089 342 R CA -0.675 55.511 56.100 0.143 0.000 1.177 342 R CB 0.078 30.535 30.300 0.261 0.000 1.091 342 R HN 0.374 nan 8.270 nan 0.000 0.540 343 L N 0.646 121.889 121.223 0.033 0.000 2.700 343 L HA -0.055 4.284 4.340 -0.002 0.000 0.276 343 L C 1.318 178.192 176.870 0.006 0.000 1.200 343 L CA 0.421 55.261 54.840 -0.000 0.000 0.951 343 L CB -0.850 41.171 42.059 -0.062 0.000 1.226 343 L HN 0.454 nan 8.230 nan 0.000 0.489 344 V N 3.637 123.564 119.914 0.021 0.000 2.548 344 V HA -0.219 3.900 4.120 -0.002 0.000 0.249 344 V C 2.262 178.365 176.094 0.016 0.000 1.055 344 V CA 1.989 64.305 62.300 0.027 0.000 1.065 344 V CB -0.453 31.398 31.823 0.048 0.000 0.681 344 V HN 1.181 nan 8.190 nan 0.000 0.462 345 N N 0.617 119.318 118.700 0.003 0.000 2.120 345 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 345 N C 1.702 177.196 175.510 -0.027 0.000 1.024 345 N CA 2.229 55.281 53.050 0.003 0.000 0.852 345 N CB -0.822 37.672 38.487 0.011 0.000 1.003 345 N HN 0.500 nan 8.380 nan 0.000 0.424 346 L N -0.201 120.975 121.223 -0.079 0.000 2.179 346 L HA 0.171 4.510 4.340 -0.002 0.000 0.208 346 L C 2.616 179.486 176.870 -0.001 0.000 1.096 346 L CA 1.122 55.910 54.840 -0.088 0.000 0.779 346 L CB -0.514 41.404 42.059 -0.235 0.000 0.922 346 L HN 0.341 nan 8.230 nan 0.000 0.443 347 G N -1.536 107.276 108.800 0.020 0.000 2.408 347 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.215 347 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.215 347 G C 1.317 176.221 174.900 0.008 0.000 1.156 347 G CA 0.794 45.927 45.100 0.055 0.000 0.793 347 G HN 0.424 nan 8.290 nan 0.000 0.535 348 C N -0.338 118.965 119.300 0.006 0.000 3.070 348 C HA 0.769 5.228 4.460 -0.002 0.000 0.280 348 C C 1.523 176.532 174.990 0.031 0.000 1.264 348 C CA -0.015 59.009 59.018 0.009 0.000 1.690 348 C CB -0.513 27.232 27.740 0.008 0.000 2.049 348 C HN 0.601 nan 8.230 nan 0.000 0.636 349 A N 0.124 122.964 122.820 0.034 0.000 4.069 349 A HA 0.641 4.960 4.320 -0.002 0.000 0.188 349 A C 0.547 178.153 177.584 0.038 0.000 0.718 349 A CA 0.148 52.212 52.037 0.045 0.000 0.753 349 A CB -0.293 18.739 19.000 0.053 0.000 1.566 349 A HN 0.078 nan 8.150 nan 0.000 0.836 350 S N 0.102 115.825 115.700 0.039 0.000 2.568 350 S HA 0.493 4.961 4.470 -0.002 0.000 0.232 350 S C 0.782 175.388 174.600 0.010 0.000 0.975 350 S CA 0.514 58.731 58.200 0.028 0.000 0.949 350 S CB -0.343 62.880 63.200 0.039 0.000 0.829 350 S HN 2.171 nan 8.310 nan 0.000 0.479 351 G N 1.950 110.741 108.800 -0.014 0.000 2.698 351 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.233 351 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.233 351 G C -0.742 174.184 174.900 0.043 0.000 1.352 351 G CA -0.745 44.311 45.100 -0.073 0.000 0.879 351 G HN 0.443 nan 8.290 nan 0.000 0.567 352 H N 1.339 120.395 119.070 -0.022 0.000 2.948 352 H HA 0.346 4.901 4.556 -0.002 0.000 0.351 352 H C -1.499 173.830 175.328 0.002 0.000 1.079 352 H CA -0.230 55.812 56.048 -0.009 0.000 1.407 352 H CB -0.263 29.478 29.762 -0.035 0.000 1.373 352 H HN 0.396 nan 8.280 nan 0.000 0.605 353 P HA 0.064 nan 4.420 nan 0.000 0.272 353 P C 0.750 178.109 177.300 0.098 0.000 1.240 353 P CA -0.216 62.953 63.100 0.115 0.000 0.791 353 P CB 0.733 32.504 31.700 0.118 0.000 0.978 354 S N 0.300 116.056 115.700 0.093 0.000 2.365 354 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 354 S C 1.534 176.182 174.600 0.080 0.000 1.039 354 S CA 1.355 59.599 58.200 0.073 0.000 1.033 354 S CB -1.105 62.148 63.200 0.088 0.000 0.887 354 S HN 0.521 nan 8.310 nan 0.000 0.447 355 F N 1.640 121.586 119.950 -0.007 0.000 2.120 355 F HA -0.135 4.391 4.527 -0.002 0.000 0.300 355 F C 2.349 178.118 175.800 -0.051 0.000 1.095 355 F CA 1.263 59.255 58.000 -0.012 0.000 1.249 355 F CB -0.603 38.412 39.000 0.025 0.000 0.995 355 F HN 0.064 nan 8.300 nan 0.000 0.480 356 V N 0.162 120.042 119.914 -0.055 0.000 2.591 356 V HA -0.204 3.915 4.120 -0.002 0.000 0.249 356 V C 2.150 178.100 176.094 -0.240 0.000 1.053 356 V CA 1.371 63.572 62.300 -0.165 0.000 1.068 356 V CB -0.195 31.630 31.823 0.003 0.000 0.689 356 V HN 0.286 nan 8.190 nan 0.000 0.462 357 M N -0.270 119.194 119.600 -0.226 0.000 2.296 357 M HA -0.076 4.403 4.480 -0.002 0.000 0.265 357 M C 2.436 178.463 176.300 -0.455 0.000 1.064 357 M CA 1.872 56.896 55.300 -0.459 0.000 1.109 357 M CB -1.699 30.585 32.600 -0.526 0.000 1.396 357 M HN 0.508 nan 8.290 nan 0.000 0.430 358 S N 0.867 116.413 115.700 -0.256 0.000 2.368 358 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 358 S C 1.777 176.305 174.600 -0.120 0.000 1.030 358 S CA 1.312 59.461 58.200 -0.086 0.000 0.999 358 S CB -0.126 63.083 63.200 0.015 0.000 0.844 358 S HN 0.517 nan 8.310 nan 0.000 0.459 359 N N 0.729 119.166 118.700 -0.438 0.000 2.084 359 N HA -0.102 4.636 4.740 -0.002 0.000 0.190 359 N C 2.050 177.459 175.510 -0.168 0.000 1.030 359 N CA 1.513 54.307 53.050 -0.427 0.000 0.849 359 N CB -0.601 37.486 38.487 -0.666 0.000 1.012 359 N HN 0.517 nan 8.380 nan 0.000 0.423 360 S N 0.493 116.097 115.700 -0.160 0.000 2.356 360 S HA -0.073 4.396 4.470 -0.002 0.000 0.223 360 S C 1.773 176.470 174.600 0.161 0.000 1.032 360 S CA 0.892 59.070 58.200 -0.037 0.000 1.005 360 S CB -0.267 62.867 63.200 -0.110 0.000 0.867 360 S HN 0.161 nan 8.310 nan 0.000 0.449 361 F N 2.032 121.987 119.950 0.008 0.000 2.259 361 F HA 0.108 4.634 4.527 -0.002 0.000 0.298 361 F C 2.782 178.586 175.800 0.008 0.000 1.088 361 F CA 0.929 58.940 58.000 0.019 0.000 1.358 361 F CB -1.660 37.350 39.000 0.017 0.000 1.040 361 F HN 0.224 nan 8.300 nan 0.000 0.505 362 T N 0.059 114.728 114.554 0.191 0.000 2.788 362 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 362 T C 1.885 176.631 174.700 0.076 0.000 1.044 362 T CA 1.299 63.465 62.100 0.111 0.000 1.139 362 T CB -0.227 68.712 68.868 0.118 0.000 0.867 362 T HN 0.139 nan 8.240 nan 0.000 0.454 363 N N 1.010 119.758 118.700 0.080 0.000 2.120 363 N HA -0.093 4.646 4.740 -0.002 0.000 0.188 363 N C 2.016 177.567 175.510 0.067 0.000 1.024 363 N CA 0.968 54.058 53.050 0.067 0.000 0.852 363 N CB -0.427 38.101 38.487 0.068 0.000 1.003 363 N HN 0.281 nan 8.380 nan 0.000 0.424 364 Q N 0.911 120.774 119.800 0.105 0.000 2.077 364 Q HA -0.052 4.287 4.340 -0.002 0.000 0.206 364 Q C 1.989 178.001 176.000 0.020 0.000 0.989 364 Q CA 1.153 57.005 55.803 0.082 0.000 0.853 364 Q CB -0.365 28.452 28.738 0.132 0.000 0.907 364 Q HN 0.159 nan 8.270 nan 0.000 0.418 365 V N 0.029 119.945 119.914 0.004 0.000 2.358 365 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 365 V C 2.222 178.261 176.094 -0.091 0.000 1.047 365 V CA 1.588 63.856 62.300 -0.054 0.000 1.035 365 V CB -0.547 31.235 31.823 -0.069 0.000 0.658 365 V HN 0.341 nan 8.190 nan 0.000 0.452 366 L N 0.192 121.372 121.223 -0.073 0.000 2.131 366 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 366 L C 2.655 179.499 176.870 -0.043 0.000 1.092 366 L CA 1.388 56.181 54.840 -0.078 0.000 0.759 366 L CB -0.723 41.323 42.059 -0.022 0.000 0.903 366 L HN 0.355 nan 8.230 nan 0.000 0.435 367 A N -0.844 121.961 122.820 -0.026 0.000 1.929 367 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 367 A C 2.286 179.832 177.584 -0.063 0.000 1.176 367 A CA 1.038 53.051 52.037 -0.041 0.000 0.628 367 A CB -0.229 18.757 19.000 -0.022 0.000 0.816 367 A HN 0.356 nan 8.150 nan 0.000 0.444 368 Q N -0.286 119.487 119.800 -0.044 0.000 2.083 368 Q HA -0.051 4.288 4.340 -0.002 0.000 0.198 368 Q C 2.150 178.161 176.000 0.018 0.000 0.969 368 Q CA 1.238 57.027 55.803 -0.024 0.000 0.838 368 Q CB -0.392 28.323 28.738 -0.037 0.000 0.900 368 Q HN 0.756 nan 8.270 nan 0.000 0.436 369 I N 0.987 121.544 120.570 -0.022 0.000 2.208 369 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 369 I C 2.466 178.613 176.117 0.051 0.000 1.097 369 I CA 1.436 62.743 61.300 0.012 0.000 1.363 369 I CB -0.206 37.720 38.000 -0.123 0.000 1.051 369 I HN 0.194 nan 8.210 nan 0.000 0.413 370 E N 1.340 121.542 120.200 0.004 0.000 2.077 370 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 370 E C 2.109 178.704 176.600 -0.008 0.000 0.989 370 E CA 1.454 57.865 56.400 0.018 0.000 0.800 370 E CB -0.230 29.473 29.700 0.004 0.000 0.746 370 E HN 0.420 nan 8.360 nan 0.000 0.452 371 L N -0.274 120.879 121.223 -0.116 0.000 2.072 371 L HA -0.055 4.284 4.340 -0.002 0.000 0.205 371 L C 2.456 179.348 176.870 0.038 0.000 1.079 371 L CA 1.118 55.855 54.840 -0.170 0.000 0.752 371 L CB -0.551 41.392 42.059 -0.194 0.000 0.906 371 L HN 0.397 nan 8.230 nan 0.000 0.436 372 W N 0.918 122.165 121.300 -0.088 0.000 2.378 372 W HA -0.216 4.443 4.660 -0.002 0.000 0.313 372 W C 2.611 179.058 176.519 -0.121 0.000 1.197 372 W CA 1.733 59.019 57.345 -0.098 0.000 1.304 372 W CB -0.159 29.256 29.460 -0.074 0.000 1.148 372 W HN 0.315 nan 8.180 nan 0.000 0.494 373 S N 0.150 115.786 115.700 -0.106 0.000 2.481 373 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 373 S C 1.045 175.517 174.600 -0.214 0.000 0.996 373 S CA 0.826 58.904 58.200 -0.204 0.000 0.942 373 S CB -0.676 62.514 63.200 -0.015 0.000 0.768 373 S HN 0.251 nan 8.310 nan 0.000 0.520 374 N N 1.687 120.307 118.700 -0.133 0.000 2.251 374 N HA 0.133 4.871 4.740 -0.002 0.000 0.217 374 N C 1.521 176.935 175.510 -0.160 0.000 1.124 374 N CA 0.045 53.036 53.050 -0.097 0.000 0.843 374 N CB 0.228 38.747 38.487 0.054 0.000 1.024 374 N HN 0.714 nan 8.380 nan 0.000 0.501 375 R N 0.090 120.374 120.500 -0.359 0.000 2.120 375 R HA -0.063 4.276 4.340 -0.002 0.000 0.234 375 R C 0.575 176.652 176.300 -0.373 0.000 1.123 375 R CA 1.715 57.532 56.100 -0.472 0.000 0.975 375 R CB -0.687 28.917 30.300 -1.159 0.000 0.866 375 R HN -0.003 nan 8.270 nan 0.000 0.446 376 D N 1.381 121.567 120.400 -0.357 0.000 3.123 376 D HA 0.135 4.774 4.640 -0.002 0.000 0.305 376 D C -0.015 176.191 176.300 -0.157 0.000 1.373 376 D CA -0.237 53.627 54.000 -0.227 0.000 0.889 376 D CB -0.171 40.485 40.800 -0.239 0.000 1.070 376 D HN 0.632 nan 8.370 nan 0.000 0.494 377 N N -2.126 116.492 118.700 -0.137 0.000 1.986 377 N HA 0.232 4.971 4.740 -0.002 0.000 0.227 377 N C 1.508 176.951 175.510 -0.112 0.000 1.387 377 N CA 0.828 53.807 53.050 -0.117 0.000 0.810 377 N CB 0.213 38.624 38.487 -0.126 0.000 1.140 377 N HN 0.654 nan 8.380 nan 0.000 0.504 378 G N 1.319 110.060 108.800 -0.098 0.000 2.155 378 G HA2 -0.440 3.518 3.960 -0.002 0.000 0.257 378 G HA3 -0.440 3.518 3.960 -0.002 0.000 0.257 378 G C 0.799 175.599 174.900 -0.167 0.000 0.983 378 G CA 0.819 45.867 45.100 -0.087 0.000 0.676 378 G HN 0.591 nan 8.290 nan 0.000 0.528 379 K N -0.677 119.545 120.400 -0.297 0.000 2.097 379 K HA -0.024 4.294 4.320 -0.002 0.000 0.206 379 K C 0.252 176.313 176.600 -0.898 0.000 1.049 379 K CA 1.060 56.985 56.287 -0.603 0.000 0.933 379 K CB -0.083 31.944 32.500 -0.789 0.000 0.717 379 K HN 0.515 nan 8.250 nan 0.000 0.442 380 Y N 1.534 121.693 120.300 -0.235 0.000 2.919 380 Y HA 0.317 4.866 4.550 -0.002 0.000 0.341 380 Y C -2.370 173.515 175.900 -0.026 0.000 1.045 380 Y CA -2.925 55.052 58.100 -0.205 0.000 1.218 380 Y CB 0.943 39.288 38.460 -0.191 0.000 1.137 380 Y HN 0.055 nan 8.280 nan 0.000 0.577 381 P HA 0.120 nan 4.420 nan 0.000 0.267 381 P C -0.204 177.165 177.300 0.115 0.000 1.205 381 P CA -0.139 63.021 63.100 0.100 0.000 0.765 381 P CB 0.732 32.491 31.700 0.098 0.000 0.828 382 R N 1.968 122.522 120.500 0.090 0.000 2.490 382 R HA 0.610 4.948 4.340 -0.002 0.000 0.278 382 R C 1.036 177.362 176.300 0.043 0.000 1.069 382 R CA 0.624 56.762 56.100 0.064 0.000 1.080 382 R CB 0.476 30.807 30.300 0.052 0.000 1.030 382 R HN 0.809 nan 8.270 nan 0.000 0.491 383 G N 1.421 110.238 108.800 0.028 0.000 2.482 383 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.214 383 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.214 383 G C -0.109 174.803 174.900 0.021 0.000 1.271 383 G CA -0.124 44.987 45.100 0.018 0.000 0.944 383 G HN 0.605 nan 8.290 nan 0.000 0.568 384 D N 1.015 121.425 120.400 0.017 0.000 2.310 384 D HA -0.049 4.589 4.640 -0.002 0.000 0.212 384 D C 2.222 178.534 176.300 0.021 0.000 0.965 384 D CA 1.469 55.478 54.000 0.015 0.000 0.879 384 D CB -0.051 40.755 40.800 0.010 0.000 0.921 384 D HN 0.672 nan 8.370 nan 0.000 0.510 385 K N 0.563 120.982 120.400 0.032 0.000 2.444 385 K HA 0.316 4.635 4.320 -0.002 0.000 0.193 385 K C 0.876 177.517 176.600 0.069 0.000 1.024 385 K CA -0.136 56.178 56.287 0.045 0.000 1.077 385 K CB 0.464 32.992 32.500 0.047 0.000 0.833 385 K HN -0.124 nan 8.250 nan 0.000 0.517 386 A N 1.616 124.475 122.820 0.065 0.000 2.466 386 A HA 0.497 4.815 4.320 -0.002 0.000 0.238 386 A C 0.482 178.097 177.584 0.051 0.000 1.074 386 A CA 0.436 52.529 52.037 0.094 0.000 0.774 386 A CB 0.332 19.370 19.000 0.064 0.000 1.015 386 A HN 0.464 nan 8.150 nan 0.000 0.498 387 G N -1.240 107.602 108.800 0.070 0.000 2.682 387 G HA2 0.535 4.493 3.960 -0.002 0.000 0.303 387 G HA3 0.535 4.493 3.960 -0.002 0.000 0.303 387 G C -1.543 173.213 174.900 -0.241 0.000 1.341 387 G CA -0.339 44.670 45.100 -0.151 0.000 0.784 387 G HN 1.018 nan 8.290 nan 0.000 0.497 388 V N 0.498 120.112 119.914 -0.499 0.000 2.398 388 V HA 0.686 4.805 4.120 -0.002 0.000 0.286 388 V C -0.949 174.748 176.094 -0.662 0.000 1.026 388 V CA -0.338 61.672 62.300 -0.483 0.000 0.868 388 V CB 0.718 32.118 31.823 -0.706 0.000 0.982 388 V HN 0.496 nan 8.190 nan 0.000 0.443 389 F N 3.217 123.045 119.950 -0.203 0.000 2.579 389 F HA 0.715 5.240 4.527 -0.002 0.000 0.324 389 F C -0.221 175.423 175.800 -0.260 0.000 1.058 389 F CA -0.768 57.145 58.000 -0.145 0.000 0.944 389 F CB 1.643 40.727 39.000 0.140 0.000 1.245 389 F HN 0.278 nan 8.300 nan 0.000 0.477 390 F N 1.168 121.291 119.950 0.288 0.000 2.403 390 F HA 0.492 5.017 4.527 -0.002 0.000 0.326 390 F C 0.273 176.187 175.800 0.190 0.000 1.081 390 F CA -0.939 57.174 58.000 0.189 0.000 1.041 390 F CB 0.529 39.617 39.000 0.146 0.000 1.234 390 F HN 0.094 nan 8.300 nan 0.000 0.503 391 L N 2.508 123.928 121.223 0.328 0.000 2.499 391 L HA 0.105 4.444 4.340 -0.002 0.000 0.281 391 L C -1.901 175.094 176.870 0.209 0.000 1.234 391 L CA -1.561 53.408 54.840 0.215 0.000 0.839 391 L CB -0.057 42.093 42.059 0.152 0.000 1.104 391 L HN 0.335 nan 8.230 nan 0.000 0.500 392 P HA -0.048 nan 4.420 nan 0.000 0.263 392 P C 0.123 177.485 177.300 0.103 0.000 1.175 392 P CA 0.162 63.338 63.100 0.127 0.000 0.761 392 P CB 0.368 32.128 31.700 0.099 0.000 0.794 393 K N 2.478 122.928 120.400 0.084 0.000 2.113 393 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 393 K C 1.670 178.300 176.600 0.050 0.000 1.047 393 K CA 1.940 58.261 56.287 0.057 0.000 0.928 393 K CB -0.578 31.945 32.500 0.040 0.000 0.716 393 K HN 0.483 nan 8.250 nan 0.000 0.446 394 A N 1.246 124.093 122.820 0.045 0.000 2.167 394 A HA 0.033 4.351 4.320 -0.002 0.000 0.214 394 A C 2.019 179.633 177.584 0.050 0.000 1.151 394 A CA 0.491 52.549 52.037 0.034 0.000 0.735 394 A CB -0.388 18.621 19.000 0.015 0.000 0.802 394 A HN 0.135 nan 8.150 nan 0.000 0.467 395 L N -0.784 120.477 121.223 0.062 0.000 2.217 395 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 395 L C 1.853 178.760 176.870 0.062 0.000 1.107 395 L CA 0.893 55.774 54.840 0.068 0.000 0.783 395 L CB -0.495 41.610 42.059 0.076 0.000 0.919 395 L HN 0.260 nan 8.230 nan 0.000 0.442 396 D N 0.469 120.904 120.400 0.059 0.000 2.106 396 D HA -0.219 4.420 4.640 -0.002 0.000 0.191 396 D C 2.085 178.417 176.300 0.052 0.000 0.997 396 D CA 1.384 55.413 54.000 0.048 0.000 0.834 396 D CB 0.005 40.837 40.800 0.054 0.000 0.956 396 D HN 0.340 nan 8.370 nan 0.000 0.448 397 E N 0.329 120.577 120.200 0.080 0.000 2.077 397 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 397 E C 2.018 178.676 176.600 0.097 0.000 0.989 397 E CA 0.777 57.245 56.400 0.113 0.000 0.800 397 E CB 0.021 29.814 29.700 0.154 0.000 0.746 397 E HN 0.173 nan 8.360 nan 0.000 0.452 398 K N 0.811 121.259 120.400 0.080 0.000 2.044 398 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 398 K C 2.053 178.697 176.600 0.074 0.000 1.049 398 K CA 1.439 57.772 56.287 0.076 0.000 0.927 398 K CB -0.058 32.487 32.500 0.076 0.000 0.713 398 K HN -0.005 nan 8.250 nan 0.000 0.443 399 V N 1.171 121.125 119.914 0.067 0.000 2.307 399 V HA -0.220 3.898 4.120 -0.002 0.000 0.245 399 V C 2.487 178.649 176.094 0.114 0.000 1.045 399 V CA 1.922 64.268 62.300 0.077 0.000 1.024 399 V CB -0.660 31.183 31.823 0.034 0.000 0.651 399 V HN 0.522 nan 8.190 nan 0.000 0.449 400 A N 0.100 122.938 122.820 0.030 0.000 1.908 400 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 400 A C 2.408 180.056 177.584 0.106 0.000 1.181 400 A CA 2.215 54.254 52.037 0.004 0.000 0.627 400 A CB -0.871 18.114 19.000 -0.024 0.000 0.818 400 A HN 0.596 nan 8.150 nan 0.000 0.445 401 A N -0.468 122.411 122.820 0.098 0.000 2.019 401 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 401 A C 2.070 179.696 177.584 0.070 0.000 1.164 401 A CA 1.404 53.497 52.037 0.094 0.000 0.644 401 A CB -0.569 18.487 19.000 0.094 0.000 0.805 401 A HN 0.493 nan 8.150 nan 0.000 0.449 402 L N -1.641 119.602 121.223 0.034 0.000 2.275 402 L HA -0.147 4.192 4.340 -0.002 0.000 0.215 402 L C 1.848 178.597 176.870 -0.200 0.000 1.119 402 L CA 1.078 55.856 54.840 -0.103 0.000 0.790 402 L CB -0.402 41.541 42.059 -0.194 0.000 0.919 402 L HN 0.511 nan 8.230 nan 0.000 0.443 403 H N -1.637 117.462 119.070 0.049 0.000 2.551 403 H HA 0.119 4.673 4.556 -0.002 0.000 0.271 403 H C 1.955 177.450 175.328 0.279 0.000 0.984 403 H CA 0.045 56.183 56.048 0.150 0.000 1.164 403 H CB 0.353 30.091 29.762 -0.040 0.000 1.437 403 H HN 0.154 nan 8.280 nan 0.000 0.550 404 L N -0.239 121.130 121.223 0.243 0.000 2.109 404 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 404 L C 2.555 179.514 176.870 0.147 0.000 1.086 404 L CA 0.908 55.860 54.840 0.187 0.000 0.760 404 L CB -0.344 41.787 42.059 0.120 0.000 0.910 404 L HN 0.355 nan 8.230 nan 0.000 0.437 405 A N -0.337 122.561 122.820 0.130 0.000 1.877 405 A HA -0.304 4.015 4.320 -0.002 0.000 0.216 405 A C 2.097 179.745 177.584 0.106 0.000 1.186 405 A CA 1.896 53.990 52.037 0.095 0.000 0.620 405 A CB -0.892 18.154 19.000 0.077 0.000 0.822 405 A HN 0.467 nan 8.150 nan 0.000 0.443 406 H N 0.193 119.306 119.070 0.070 0.000 2.357 406 H HA -0.134 4.421 4.556 -0.002 0.000 0.296 406 H C 1.706 176.997 175.328 -0.061 0.000 1.108 406 H CA 2.452 58.516 56.048 0.027 0.000 1.273 406 H CB -0.091 29.736 29.762 0.109 0.000 1.367 406 H HN 0.357 nan 8.280 nan 0.000 0.498 407 V N -3.088 116.816 119.914 -0.018 0.000 3.649 407 V HA 0.378 4.497 4.120 -0.002 0.000 0.275 407 V C 1.606 177.661 176.094 -0.064 0.000 1.281 407 V CA 0.591 62.826 62.300 -0.108 0.000 1.143 407 V CB -0.308 31.478 31.823 -0.061 0.000 0.892 407 V HN 0.636 nan 8.190 nan 0.000 0.441 408 G N 0.332 109.111 108.800 -0.034 0.000 2.198 408 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.260 408 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.260 408 G C 0.271 175.168 174.900 -0.006 0.000 1.025 408 G CA 0.282 45.367 45.100 -0.025 0.000 0.769 408 G HN 1.726 nan 8.290 nan 0.000 0.507 409 A N 0.184 123.015 122.820 0.018 0.000 2.309 409 A HA 0.650 4.968 4.320 -0.002 0.000 0.290 409 A C 0.496 178.093 177.584 0.021 0.000 1.206 409 A CA -0.246 51.804 52.037 0.023 0.000 0.850 409 A CB 0.568 19.595 19.000 0.046 0.000 1.118 409 A HN 0.205 nan 8.150 nan 0.000 0.523 410 K N 3.266 123.672 120.400 0.009 0.000 2.234 410 K HA 0.371 4.689 4.320 -0.002 0.000 0.277 410 K C -0.704 175.896 176.600 -0.000 0.000 1.038 410 K CA -0.132 56.158 56.287 0.006 0.000 0.888 410 K CB 1.537 34.037 32.500 0.000 0.000 1.091 410 K HN 0.673 nan 8.250 nan 0.000 0.467 411 L N 2.207 123.430 121.223 0.001 0.000 2.326 411 L HA 0.184 4.522 4.340 -0.002 0.000 0.278 411 L C 0.463 177.320 176.870 -0.021 0.000 1.092 411 L CA -0.190 54.640 54.840 -0.018 0.000 0.810 411 L CB 1.073 43.125 42.059 -0.011 0.000 1.153 411 L HN 0.520 nan 8.230 nan 0.000 0.439 412 T N 2.661 117.189 114.554 -0.043 0.000 2.884 412 T HA 0.121 4.470 4.350 -0.002 0.000 0.298 412 T C 0.011 174.694 174.700 -0.029 0.000 0.998 412 T CA -0.264 61.815 62.100 -0.035 0.000 1.124 412 T CB 0.992 69.834 68.868 -0.043 0.000 0.931 412 T HN 0.250 nan 8.240 nan 0.000 0.531 413 K N 3.424 123.824 120.400 0.001 0.000 2.234 413 K HA 0.393 4.712 4.320 -0.002 0.000 0.277 413 K C -0.535 176.085 176.600 0.033 0.000 1.038 413 K CA -0.462 55.844 56.287 0.031 0.000 0.888 413 K CB 0.190 32.710 32.500 0.034 0.000 1.091 413 K HN 0.474 nan 8.250 nan 0.000 0.467 414 L N 3.823 125.086 121.223 0.066 0.000 2.453 414 L HA 0.113 4.451 4.340 -0.002 0.000 0.272 414 L C 0.840 177.739 176.870 0.049 0.000 1.182 414 L CA -0.117 54.761 54.840 0.064 0.000 0.858 414 L CB 0.484 42.617 42.059 0.122 0.000 1.120 414 L HN 0.796 nan 8.230 nan 0.000 0.474 415 T N 0.070 114.637 114.554 0.021 0.000 2.860 415 T HA 0.162 4.511 4.350 -0.002 0.000 0.299 415 T C -1.735 172.978 174.700 0.021 0.000 1.045 415 T CA -1.517 60.590 62.100 0.011 0.000 1.071 415 T CB 0.938 69.798 68.868 -0.014 0.000 0.985 415 T HN 0.372 nan 8.240 nan 0.000 0.537 416 P HA -0.122 nan 4.420 nan 0.000 0.215 416 P C 1.545 178.862 177.300 0.030 0.000 1.157 416 P CA 1.289 64.406 63.100 0.028 0.000 0.874 416 P CB 0.035 31.748 31.700 0.022 0.000 0.790 417 K N -0.152 120.248 120.400 0.000 0.000 2.063 417 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 417 K C 2.189 178.757 176.600 -0.054 0.000 1.048 417 K CA 1.573 57.843 56.287 -0.027 0.000 0.928 417 K CB -0.273 32.170 32.500 -0.095 0.000 0.713 417 K HN 0.123 nan 8.250 nan 0.000 0.442 418 Q N -0.457 119.308 119.800 -0.060 0.000 2.119 418 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 418 Q C 2.110 178.162 176.000 0.087 0.000 0.972 418 Q CA 1.291 57.074 55.803 -0.034 0.000 0.847 418 Q CB -0.082 28.642 28.738 -0.024 0.000 0.903 418 Q HN 0.425 nan 8.270 nan 0.000 0.433 419 A N 1.227 124.102 122.820 0.091 0.000 1.902 419 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 419 A C 1.805 179.464 177.584 0.125 0.000 1.181 419 A CA 1.535 53.639 52.037 0.112 0.000 0.623 419 A CB -0.424 18.627 19.000 0.086 0.000 0.818 419 A HN 0.321 nan 8.150 nan 0.000 0.443 420 E N -1.233 119.052 120.200 0.141 0.000 2.070 420 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 420 E C 1.784 178.517 176.600 0.221 0.000 1.004 420 E CA 1.875 58.375 56.400 0.167 0.000 0.805 420 E CB -0.351 29.464 29.700 0.192 0.000 0.744 420 E HN 0.828 nan 8.360 nan 0.000 0.451 421 Y N 0.203 120.520 120.300 0.028 0.000 2.145 421 Y HA -0.162 4.387 4.550 -0.002 0.000 0.286 421 Y C 2.189 178.109 175.900 0.033 0.000 1.145 421 Y CA 0.638 58.755 58.100 0.028 0.000 1.148 421 Y CB 0.028 38.504 38.460 0.027 0.000 0.981 421 Y HN 0.032 nan 8.280 nan 0.000 0.507 422 I N 0.262 120.957 120.570 0.208 0.000 2.916 422 I HA -0.246 3.923 4.170 -0.002 0.000 0.267 422 I C 0.468 176.640 176.117 0.091 0.000 1.263 422 I CA 0.830 62.212 61.300 0.136 0.000 1.471 422 I CB -0.475 37.616 38.000 0.152 0.000 1.089 422 I HN 0.354 nan 8.210 nan 0.000 0.468 423 N N 1.187 119.937 118.700 0.084 0.000 2.727 423 N HA -0.184 4.555 4.740 -0.002 0.000 0.251 423 N C -0.606 174.927 175.510 0.038 0.000 1.040 423 N CA 0.799 53.878 53.050 0.048 0.000 0.712 423 N CB -1.111 37.390 38.487 0.022 0.000 0.912 423 N HN 0.602 nan 8.380 nan 0.000 0.545 424 C N -2.295 117.031 119.300 0.044 0.000 3.080 424 C HA 0.907 5.366 4.460 -0.002 0.000 0.307 424 C C -2.437 172.543 174.990 -0.016 0.000 1.311 424 C CA -1.863 57.158 59.018 0.004 0.000 1.533 424 C CB 1.173 28.921 27.740 0.014 0.000 1.970 424 C HN 0.303 nan 8.230 nan 0.000 0.467 425 P HA 0.326 nan 4.420 nan 0.000 0.272 425 P C 0.121 177.375 177.300 -0.076 0.000 1.223 425 P CA -0.104 62.952 63.100 -0.075 0.000 0.784 425 P CB 0.400 32.035 31.700 -0.107 0.000 0.923 430 F N -0.246 119.723 119.950 0.032 0.000 2.222 430 F HA 0.267 4.793 4.527 -0.002 0.000 0.285 430 F C 1.375 177.194 175.800 0.032 0.000 1.068 430 F CA 0.673 58.694 58.000 0.033 0.000 1.265 430 F CB -0.078 38.944 39.000 0.036 0.000 1.087 430 F HN -0.045 nan 8.300 nan 0.000 0.511 431 K N 0.000 120.539 120.400 0.231 0.000 2.780 431 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 431 K CA 0.000 56.366 56.287 0.131 0.000 0.838 431 K CB 0.000 32.570 32.500 0.116 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543