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 3hca_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LQAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKVG 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.693 177.584 0.181 0.000 1.274 24 A CA 0.000 52.124 52.037 0.145 0.000 0.836 24 A CB 0.000 19.014 19.000 0.024 0.000 0.831 25 S N 1.222 116.996 115.700 0.123 0.000 2.469 25 S HA 0.070 4.540 4.470 0.001 0.000 0.238 25 S C 1.939 176.610 174.600 0.118 0.000 0.998 25 S CA 1.327 59.604 58.200 0.129 0.000 0.957 25 S CB -0.248 63.002 63.200 0.085 0.000 0.764 25 S HN 1.111 nan 8.310 nan 0.000 0.514 26 A N 0.062 122.930 122.820 0.080 0.000 2.015 26 A HA -0.038 4.282 4.320 0.001 0.000 0.219 26 A C 1.598 179.185 177.584 0.005 0.000 1.163 26 A CA 0.925 52.962 52.037 0.000 0.000 0.646 26 A CB -0.709 18.240 19.000 -0.086 0.000 0.806 26 A HN 0.577 nan 8.150 nan 0.000 0.448 27 Y N -0.146 120.219 120.300 0.108 0.000 2.616 27 Y HA -0.083 4.467 4.550 0.000 0.000 0.296 27 Y C 2.272 178.296 175.900 0.207 0.000 1.154 27 Y CA 0.884 59.083 58.100 0.165 0.000 1.325 27 Y CB 0.256 38.767 38.460 0.085 0.000 1.007 27 Y HN 0.306 nan 8.280 nan 0.000 0.542 28 Q N -0.146 119.823 119.800 0.281 0.000 2.435 28 Q HA -0.014 4.326 4.340 0.001 0.000 0.207 28 Q C 1.356 177.464 176.000 0.178 0.000 0.956 28 Q CA 0.898 56.833 55.803 0.220 0.000 0.917 28 Q CB 0.060 28.896 28.738 0.164 0.000 0.997 28 Q HN 0.526 nan 8.270 nan 0.000 0.497 29 R N -1.110 119.487 120.500 0.162 0.000 2.397 29 R HA 0.160 4.500 4.340 0.001 0.000 0.241 29 R C 0.118 176.502 176.300 0.139 0.000 0.914 29 R CA -0.404 55.763 56.100 0.112 0.000 1.071 29 R CB 0.226 30.554 30.300 0.047 0.000 1.116 29 R HN 0.000 nan 8.270 nan 0.000 0.524 30 F N 3.182 123.169 119.950 0.061 0.000 2.590 30 F HA -0.065 4.462 4.527 0.000 0.000 0.389 30 F C 0.037 175.898 175.800 0.102 0.000 1.049 30 F CA 0.430 58.478 58.000 0.081 0.000 1.199 30 F CB 0.419 39.533 39.000 0.190 0.000 1.058 30 F HN -0.015 nan 8.300 nan 0.000 0.556 31 E N 8.560 128.609 120.200 -0.251 0.000 2.073 31 E HA 0.153 4.503 4.350 0.001 0.000 0.269 31 E C -1.932 174.587 176.600 -0.135 0.000 0.917 31 E CA -1.788 54.563 56.400 -0.082 0.000 0.757 31 E CB 1.259 30.923 29.700 -0.059 0.000 1.111 31 E HN 0.456 nan 8.360 nan 0.000 0.410 32 P HA -0.237 nan 4.420 nan 0.000 0.215 32 P C 1.169 178.558 177.300 0.148 0.000 1.163 32 P CA 1.173 64.434 63.100 0.268 0.000 0.894 32 P CB 0.273 32.138 31.700 0.276 0.000 0.791 33 R N -0.477 120.083 120.500 0.100 0.000 2.096 33 R HA -0.028 4.312 4.340 0.001 0.000 0.235 33 R C 2.237 178.561 176.300 0.039 0.000 1.127 33 R CA 1.754 57.901 56.100 0.078 0.000 0.968 33 R CB -1.924 28.426 30.300 0.083 0.000 0.861 33 R HN 0.200 nan 8.270 nan 0.000 0.440 34 A N 0.189 123.012 122.820 0.006 0.000 1.929 34 A HA -0.171 4.149 4.320 0.001 0.000 0.216 34 A C 2.092 179.664 177.584 -0.021 0.000 1.176 34 A CA 1.009 53.032 52.037 -0.023 0.000 0.628 34 A CB -0.642 18.325 19.000 -0.056 0.000 0.816 34 A HN 0.380 nan 8.150 nan 0.000 0.444 35 Y N 0.573 120.778 120.300 -0.157 0.000 2.200 35 Y HA -0.122 4.428 4.550 0.001 0.000 0.290 35 Y C 1.907 177.812 175.900 0.007 0.000 1.137 35 Y CA 1.769 59.818 58.100 -0.085 0.000 1.163 35 Y CB -0.284 38.127 38.460 -0.083 0.000 0.988 35 Y HN 0.207 nan 8.280 nan 0.000 0.518 36 L N -0.055 121.148 121.223 -0.033 0.000 2.017 36 L HA -0.224 4.117 4.340 0.001 0.000 0.208 36 L C 2.750 179.532 176.870 -0.145 0.000 1.073 36 L CA 1.804 56.517 54.840 -0.211 0.000 0.745 36 L CB -0.626 41.119 42.059 -0.524 0.000 0.894 36 L HN 0.141 nan 8.230 nan 0.000 0.432 37 R N 0.415 120.880 120.500 -0.058 0.000 2.083 37 R HA -0.190 4.150 4.340 0.001 0.000 0.237 37 R C 2.108 178.351 176.300 -0.095 0.000 1.137 37 R CA 1.979 58.068 56.100 -0.019 0.000 0.951 37 R CB -0.137 30.163 30.300 -0.001 0.000 0.851 37 R HN 0.371 nan 8.270 nan 0.000 0.434 38 N N 0.297 118.907 118.700 -0.150 0.000 2.244 38 N HA -0.109 4.631 4.740 0.001 0.000 0.183 38 N C 0.738 176.057 175.510 -0.318 0.000 1.016 38 N CA 1.211 54.146 53.050 -0.192 0.000 0.866 38 N CB -0.097 38.295 38.487 -0.159 0.000 0.980 38 N HN 0.368 nan 8.380 nan 0.000 0.430 39 N N -1.403 117.013 118.700 -0.473 0.000 2.239 39 N HA 0.086 4.827 4.740 0.001 0.000 0.208 39 N C -0.086 174.827 175.510 -0.995 0.000 1.200 39 N CA 0.191 52.761 53.050 -0.799 0.000 0.895 39 N CB 0.579 38.374 38.487 -1.153 0.000 1.085 39 N HN 0.260 nan 8.380 nan 0.000 0.500 40 Y N 0.288 120.437 120.300 -0.250 0.000 2.738 40 Y HA 0.556 5.106 4.550 0.001 0.000 0.249 40 Y C 0.316 176.248 175.900 0.053 0.000 1.157 40 Y CA -0.570 57.467 58.100 -0.105 0.000 1.189 40 Y CB 0.877 39.153 38.460 -0.306 0.000 1.262 40 Y HN -0.101 nan 8.280 nan 0.000 0.554 41 A N 0.199 123.057 122.820 0.062 0.000 2.380 41 A HA 0.765 5.085 4.320 0.001 0.000 0.315 41 A C -2.802 174.766 177.584 -0.027 0.000 1.101 41 A CA -2.151 49.919 52.037 0.055 0.000 0.771 41 A CB 0.863 19.893 19.000 0.051 0.000 1.287 41 A HN -0.118 nan 8.150 nan 0.000 0.436 42 P HA 0.011 nan 4.420 nan 0.000 0.266 42 P C -1.636 175.619 177.300 -0.074 0.000 1.180 42 P CA -0.367 62.703 63.100 -0.049 0.000 0.765 42 P CB 0.270 31.951 31.700 -0.031 0.000 0.806 43 P HA 0.005 nan 4.420 nan 0.000 0.219 43 P C 1.179 178.410 177.300 -0.115 0.000 1.154 43 P CA 1.250 64.287 63.100 -0.104 0.000 0.826 43 P CB 0.253 31.791 31.700 -0.270 0.000 0.795 44 R N -0.152 120.245 120.500 -0.172 0.000 2.159 44 R HA -0.037 4.304 4.340 0.001 0.000 0.237 44 R C 2.332 178.547 176.300 -0.141 0.000 1.131 44 R CA 1.474 57.463 56.100 -0.186 0.000 0.982 44 R CB -0.875 29.256 30.300 -0.282 0.000 0.868 44 R HN 0.266 nan 8.270 nan 0.000 0.453 45 G N 0.040 108.787 108.800 -0.087 0.000 3.042 45 G HA2 -0.111 3.849 3.960 0.001 0.000 0.212 45 G HA3 -0.111 3.849 3.960 0.001 0.000 0.212 45 G C -0.337 174.510 174.900 -0.089 0.000 1.166 45 G CA -0.319 44.786 45.100 0.009 0.000 0.767 45 G HN 0.114 nan 8.290 nan 0.000 0.546 46 D N 0.677 121.016 120.400 -0.102 0.000 2.325 46 D HA 0.222 4.863 4.640 0.001 0.000 0.251 46 D C 1.300 177.484 176.300 -0.195 0.000 1.196 46 D CA -0.313 53.615 54.000 -0.121 0.000 0.866 46 D CB 0.787 41.556 40.800 -0.051 0.000 1.101 46 D HN 0.029 nan 8.370 nan 0.000 0.476 47 L N 3.075 124.103 121.223 -0.324 0.000 2.607 47 L HA 0.105 4.445 4.340 0.001 0.000 0.228 47 L C 1.920 178.564 176.870 -0.377 0.000 1.123 47 L CA -0.307 54.214 54.840 -0.532 0.000 0.890 47 L CB 0.019 41.443 42.059 -1.058 0.000 1.103 47 L HN 0.496 nan 8.230 nan 0.000 0.468 48 C N -0.062 119.157 119.300 -0.135 0.000 2.425 48 C HA -0.082 4.379 4.460 0.001 0.000 0.277 48 C C 1.547 176.551 174.990 0.023 0.000 1.280 48 C CA 0.304 59.328 59.018 0.011 0.000 1.744 48 C CB -0.911 26.834 27.740 0.009 0.000 1.989 48 C HN 0.503 nan 8.230 nan 0.000 0.491 49 N N 0.818 119.512 118.700 -0.010 0.000 2.411 49 N HA 0.130 4.870 4.740 0.001 0.000 0.259 49 N C -1.771 173.755 175.510 0.028 0.000 1.103 49 N CA -1.458 51.599 53.050 0.012 0.000 0.954 49 N CB 1.310 39.800 38.487 0.006 0.000 1.085 49 N HN 0.122 nan 8.380 nan 0.000 0.485 50 P HA -0.033 nan 4.420 nan 0.000 0.219 50 P C 0.361 177.725 177.300 0.107 0.000 1.146 50 P CA 0.969 64.116 63.100 0.078 0.000 0.808 50 P CB 0.355 32.102 31.700 0.079 0.000 0.779 51 N N -0.582 118.184 118.700 0.110 0.000 2.521 51 N HA 0.020 4.760 4.740 0.001 0.000 0.188 51 N C 1.156 176.804 175.510 0.230 0.000 1.146 51 N CA 0.451 53.603 53.050 0.170 0.000 0.893 51 N CB -0.428 38.129 38.487 0.116 0.000 0.975 51 N HN 0.135 nan 8.380 nan 0.000 0.451 52 G N -0.363 108.516 108.800 0.132 0.000 2.599 52 G HA2 0.188 4.148 3.960 0.001 0.000 0.264 52 G HA3 0.188 4.148 3.960 0.001 0.000 0.264 52 G C 1.092 175.939 174.900 -0.088 0.000 1.200 52 G CA -0.509 44.642 45.100 0.085 0.000 0.896 52 G HN 0.072 nan 8.290 nan 0.000 0.536 53 V N 1.215 120.993 119.914 -0.226 0.000 2.548 53 V HA 0.037 4.157 4.120 0.001 0.000 0.249 53 V C 2.533 178.502 176.094 -0.209 0.000 1.055 53 V CA 2.751 64.713 62.300 -0.564 0.000 1.065 53 V CB -0.721 30.892 31.823 -0.349 0.000 0.681 53 V HN 0.822 nan 8.190 nan 0.000 0.462 54 G N 0.355 109.080 108.800 -0.126 0.000 2.453 54 G HA2 -0.162 3.798 3.960 0.001 0.000 0.215 54 G HA3 -0.162 3.798 3.960 0.001 0.000 0.215 54 G C -0.168 174.718 174.900 -0.024 0.000 1.201 54 G CA 1.136 46.205 45.100 -0.052 0.000 0.784 54 G HN 0.528 nan 8.290 nan 0.000 0.545 55 P HA -0.145 nan 4.420 nan 0.000 0.216 55 P C 1.290 178.612 177.300 0.037 0.000 1.150 55 P CA 1.116 64.208 63.100 -0.013 0.000 0.837 55 P CB -0.110 31.589 31.700 -0.002 0.000 0.786 56 W N 1.309 122.510 121.300 -0.166 0.000 2.358 56 W HA -0.143 4.517 4.660 0.000 0.000 0.303 56 W C 2.009 178.442 176.519 -0.143 0.000 1.208 56 W CA 1.666 58.906 57.345 -0.174 0.000 1.274 56 W CB -0.383 28.859 29.460 -0.364 0.000 1.138 56 W HN -0.186 nan 8.180 nan 0.000 0.515 57 K N -0.046 120.445 120.400 0.152 0.000 2.057 57 K HA -0.165 4.155 4.320 0.001 0.000 0.207 57 K C 1.984 178.549 176.600 -0.058 0.000 1.049 57 K CA 1.733 58.069 56.287 0.082 0.000 0.931 57 K CB -0.679 32.027 32.500 0.343 0.000 0.714 57 K HN 0.283 nan 8.250 nan 0.000 0.440 58 L N 0.425 121.668 121.223 0.034 0.000 2.141 58 L HA -0.146 4.194 4.340 0.001 0.000 0.209 58 L C 2.571 179.381 176.870 -0.100 0.000 1.094 58 L CA 1.077 55.944 54.840 0.046 0.000 0.763 58 L CB -0.318 41.815 42.059 0.123 0.000 0.908 58 L HN 0.152 nan 8.230 nan 0.000 0.437 59 R N -0.896 119.481 120.500 -0.205 0.000 2.075 59 R HA -0.136 4.204 4.340 0.001 0.000 0.232 59 R C 2.465 178.486 176.300 -0.465 0.000 1.126 59 R CA 1.631 57.566 56.100 -0.275 0.000 0.963 59 R CB -0.505 29.632 30.300 -0.271 0.000 0.858 59 R HN 0.403 nan 8.270 nan 0.000 0.435 60 C N 0.665 119.487 119.300 -0.798 0.000 2.413 60 C HA -0.101 4.359 4.460 0.001 0.000 0.276 60 C C 2.602 177.007 174.990 -0.974 0.000 1.236 60 C CA 0.658 58.931 59.018 -1.241 0.000 1.735 60 C CB -0.916 25.571 27.740 -2.089 0.000 2.031 60 C HN 0.441 nan 8.230 nan 0.000 0.474 61 L N 0.983 121.876 121.223 -0.549 0.000 1.994 61 L HA -0.162 4.179 4.340 0.001 0.000 0.208 61 L C 2.916 179.786 176.870 0.000 0.000 1.071 61 L CA 1.786 56.547 54.840 -0.132 0.000 0.745 61 L CB -0.888 41.217 42.059 0.077 0.000 0.892 61 L HN 0.341 nan 8.230 nan 0.000 0.431 62 A N -0.471 122.329 122.820 -0.032 0.000 1.877 62 A HA -0.270 4.050 4.320 0.001 0.000 0.216 62 A C 2.213 179.771 177.584 -0.043 0.000 1.186 62 A CA 1.762 53.814 52.037 0.024 0.000 0.620 62 A CB -0.606 18.392 19.000 -0.002 0.000 0.822 62 A HN 0.486 nan 8.150 nan 0.000 0.443 63 Q N -0.975 118.732 119.800 -0.154 0.000 2.096 63 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 63 Q C 2.210 178.074 176.000 -0.227 0.000 0.982 63 Q CA 2.000 57.704 55.803 -0.164 0.000 0.850 63 Q CB -0.447 28.173 28.738 -0.197 0.000 0.901 63 Q HN 0.684 nan 8.270 nan 0.000 0.422 64 T N 0.395 114.729 114.554 -0.367 0.000 2.746 64 T HA -0.124 4.227 4.350 0.001 0.000 0.267 64 T C 1.345 175.601 174.700 -0.739 0.000 1.039 64 T CA 1.197 62.903 62.100 -0.657 0.000 1.142 64 T CB -0.289 68.109 68.868 -0.784 0.000 0.866 64 T HN 0.211 nan 8.240 nan 0.000 0.444 65 F N 1.216 120.913 119.950 -0.420 0.000 2.367 65 F HA 0.185 4.712 4.527 0.001 0.000 0.298 65 F C 2.565 178.155 175.800 -0.351 0.000 1.094 65 F CA 0.398 58.090 58.000 -0.513 0.000 1.409 65 F CB -0.341 38.325 39.000 -0.557 0.000 1.064 65 F HN 0.106 nan 8.300 nan 0.000 0.528 66 A N 0.030 122.834 122.820 -0.027 0.000 2.067 66 A HA -0.178 4.142 4.320 0.001 0.000 0.219 66 A C 2.223 179.808 177.584 0.000 0.000 1.158 66 A CA 1.852 53.907 52.037 0.029 0.000 0.661 66 A CB -1.365 17.645 19.000 0.016 0.000 0.801 66 A HN 0.410 nan 8.150 nan 0.000 0.452 67 T N -3.563 110.946 114.554 -0.075 0.000 2.977 67 T HA 0.218 4.568 4.350 0.001 0.000 0.271 67 T C 1.613 176.313 174.700 -0.000 0.000 1.105 67 T CA 1.321 63.401 62.100 -0.034 0.000 1.116 67 T CB -0.666 68.173 68.868 -0.049 0.000 0.878 67 T HN 1.710 nan 8.240 nan 0.000 0.509 68 G N 0.912 109.707 108.800 -0.009 0.000 2.155 68 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 68 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 68 G C 0.469 175.384 174.900 0.024 0.000 0.983 68 G CA 0.603 45.734 45.100 0.052 0.000 0.676 68 G HN 0.616 nan 8.290 nan 0.000 0.528 69 E N -1.105 119.077 120.200 -0.030 0.000 2.472 69 E HA 0.324 4.674 4.350 0.001 0.000 0.196 69 E C 0.558 177.089 176.600 -0.114 0.000 1.033 69 E CA 0.228 56.642 56.400 0.024 0.000 0.886 69 E CB 0.455 30.261 29.700 0.177 0.000 0.944 69 E HN 0.302 nan 8.360 nan 0.000 0.492 70 V N 2.088 121.861 119.914 -0.234 0.000 2.257 70 V HA 0.302 4.422 4.120 0.001 0.000 0.269 70 V C -0.450 175.700 176.094 0.093 0.000 1.040 70 V CA -0.452 61.714 62.300 -0.224 0.000 0.813 70 V CB 0.680 32.210 31.823 -0.489 0.000 1.065 70 V HN 0.157 nan 8.190 nan 0.000 0.457 71 S N 2.443 118.219 115.700 0.127 0.000 2.638 71 S HA 1.038 5.508 4.470 0.001 0.000 0.274 71 S C -0.203 174.341 174.600 -0.092 0.000 1.157 71 S CA -0.153 57.953 58.200 -0.156 0.000 0.826 71 S CB 2.630 65.788 63.200 -0.068 0.000 1.139 71 S HN 1.322 nan 8.310 nan 0.000 0.474 72 G N 0.366 108.942 108.800 -0.374 0.000 2.404 72 G HA2 0.345 4.306 3.960 0.001 0.000 0.253 72 G HA3 0.345 4.306 3.960 0.001 0.000 0.253 72 G C -0.387 174.478 174.900 -0.059 0.000 1.253 72 G CA -0.135 44.952 45.100 -0.021 0.000 0.917 72 G HN 0.778 nan 8.290 nan 0.000 0.480 73 R N -0.890 119.717 120.500 0.179 0.000 2.194 73 R HA 0.319 4.659 4.340 0.001 0.000 0.194 73 R C 0.957 177.437 176.300 0.300 0.000 0.985 73 R CA 1.434 57.632 56.100 0.163 0.000 1.104 73 R CB 0.333 30.692 30.300 0.097 0.000 1.092 73 R HN 0.784 nan 8.270 nan 0.000 0.555 74 T N -0.942 113.808 114.554 0.327 0.000 2.885 74 T HA 0.588 4.938 4.350 0.001 0.000 0.285 74 T C -0.609 174.148 174.700 0.094 0.000 1.019 74 T CA -0.756 61.467 62.100 0.204 0.000 1.010 74 T CB 2.032 70.961 68.868 0.101 0.000 1.022 74 T HN 0.114 nan 8.240 nan 0.000 0.466 75 L N 2.420 123.597 121.223 -0.076 0.000 2.434 75 L HA 0.783 5.123 4.340 0.001 0.000 0.260 75 L C -1.836 174.938 176.870 -0.160 0.000 0.983 75 L CA -1.237 53.422 54.840 -0.302 0.000 0.820 75 L CB 1.816 43.473 42.059 -0.669 0.000 1.361 75 L HN 0.804 nan 8.230 nan 0.000 0.410 76 I N 2.608 123.089 120.570 -0.149 0.000 2.498 76 I HA 0.338 4.509 4.170 0.001 0.000 0.290 76 I C -1.327 174.725 176.117 -0.109 0.000 1.032 76 I CA -0.547 60.694 61.300 -0.100 0.000 1.073 76 I CB 1.995 39.956 38.000 -0.065 0.000 1.251 76 I HN 0.515 nan 8.210 nan 0.000 0.426 77 D N 6.790 127.128 120.400 -0.103 0.000 2.317 77 D HA 0.343 4.983 4.640 0.001 0.000 0.234 77 D C -0.487 175.757 176.300 -0.093 0.000 1.112 77 D CA -0.330 53.603 54.000 -0.112 0.000 0.840 77 D CB 0.900 41.620 40.800 -0.134 0.000 1.078 77 D HN 0.121 nan 8.370 nan 0.000 0.486 78 I N 2.999 123.516 120.570 -0.088 0.000 2.371 78 I HA 0.275 4.445 4.170 0.001 0.000 0.290 78 I C 1.506 177.576 176.117 -0.079 0.000 1.028 78 I CA -0.487 60.767 61.300 -0.077 0.000 1.345 78 I CB 0.311 38.267 38.000 -0.074 0.000 1.407 78 I HN 0.728 nan 8.210 nan 0.000 0.501 79 G N 4.810 113.563 108.800 -0.080 0.000 2.372 79 G HA2 -0.268 3.692 3.960 0.001 0.000 0.297 79 G HA3 -0.268 3.692 3.960 0.001 0.000 0.297 79 G C 0.912 175.766 174.900 -0.078 0.000 1.005 79 G CA 0.553 45.600 45.100 -0.088 0.000 1.173 79 G HN 0.678 nan 8.290 nan 0.000 0.511 80 S N -0.143 115.506 115.700 -0.086 0.000 2.419 80 S HA 0.230 4.701 4.470 0.001 0.000 0.233 80 S C 2.449 177.006 174.600 -0.071 0.000 1.016 80 S CA 1.286 59.427 58.200 -0.098 0.000 0.974 80 S CB -0.375 62.757 63.200 -0.113 0.000 0.786 80 S HN 2.387 nan 8.310 nan 0.000 0.492 81 G N 2.206 110.960 108.800 -0.077 0.000 2.574 81 G HA2 -0.268 3.693 3.960 0.001 0.000 0.282 81 G HA3 -0.268 3.693 3.960 0.001 0.000 0.282 81 G C -2.392 172.513 174.900 0.009 0.000 1.257 81 G CA 0.184 45.245 45.100 -0.065 0.000 0.956 81 G HN 0.369 nan 8.290 nan 0.000 0.560 82 P HA 0.246 nan 4.420 nan 0.000 0.259 82 P C 0.277 177.637 177.300 0.101 0.000 1.530 82 P CA 1.096 64.272 63.100 0.126 0.000 1.022 82 P CB 0.133 31.954 31.700 0.201 0.000 1.514 83 T N -2.893 111.629 114.554 -0.053 0.000 2.912 83 T HA 0.485 4.836 4.350 0.001 0.000 0.288 83 T C 0.683 174.936 174.700 -0.744 0.000 1.030 83 T CA -0.585 61.291 62.100 -0.373 0.000 1.020 83 T CB 2.024 70.716 68.868 -0.294 0.000 1.056 83 T HN -0.147 nan 8.240 nan 0.000 0.480 84 V N -0.355 118.708 119.914 -1.417 0.000 3.411 84 V HA 0.220 4.341 4.120 0.001 0.000 0.287 84 V C 1.722 177.208 176.094 -1.012 0.000 1.543 84 V CA 0.340 61.963 62.300 -1.128 0.000 1.028 84 V CB -1.669 29.385 31.823 -1.282 0.000 0.840 84 V HN 0.947 nan 8.190 nan 0.000 0.435 85 Y N 2.797 122.390 120.300 -1.179 0.000 2.241 85 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 85 Y C 2.261 177.995 175.900 -0.277 0.000 1.166 85 Y CA 1.947 59.686 58.100 -0.602 0.000 1.203 85 Y CB -0.748 37.419 38.460 -0.489 0.000 0.977 85 Y HN 0.463 nan 8.280 nan 0.000 0.529 86 Q N 1.256 120.268 119.800 -1.312 0.000 2.515 86 Q HA 0.011 4.351 4.340 0.001 0.000 0.212 86 Q C 0.924 176.693 176.000 -0.384 0.000 0.970 86 Q CA 1.038 56.327 55.803 -0.858 0.000 0.941 86 Q CB -0.271 27.925 28.738 -0.902 0.000 0.998 86 Q HN 0.754 nan 8.270 nan 0.000 0.518 87 L N -0.194 120.817 121.223 -0.354 0.000 2.966 87 L HA 0.219 4.560 4.340 0.001 0.000 0.262 87 L C 1.730 178.496 176.870 -0.172 0.000 1.165 87 L CA -0.156 54.544 54.840 -0.233 0.000 0.978 87 L CB 0.144 42.069 42.059 -0.222 0.000 1.337 87 L HN 0.032 nan 8.230 nan 0.000 0.563 88 L N -0.341 120.802 121.223 -0.133 0.000 2.017 88 L HA -0.177 4.163 4.340 0.001 0.000 0.208 88 L C 2.497 179.339 176.870 -0.047 0.000 1.073 88 L CA 1.495 56.312 54.840 -0.037 0.000 0.745 88 L CB -0.340 41.748 42.059 0.048 0.000 0.894 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 S N -0.576 115.077 115.700 -0.078 0.000 2.414 89 S HA -0.007 4.464 4.470 0.001 0.000 0.227 89 S C 2.130 176.472 174.600 -0.431 0.000 1.022 89 S CA 0.840 58.966 58.200 -0.124 0.000 0.958 89 S CB -0.073 63.127 63.200 0.001 0.000 0.797 89 S HN 0.453 nan 8.310 nan 0.000 0.493 90 A N 1.275 123.685 122.820 -0.683 0.000 1.933 90 A HA -0.169 4.151 4.320 0.001 0.000 0.218 90 A C 2.486 179.885 177.584 -0.309 0.000 1.175 90 A CA 1.635 53.040 52.037 -1.054 0.000 0.628 90 A CB -1.463 17.175 19.000 -0.602 0.000 0.814 90 A HN 0.807 nan 8.150 nan 0.000 0.444 91 C N -0.015 119.193 119.300 -0.155 0.000 2.409 91 C HA -0.030 4.430 4.460 0.001 0.000 0.284 91 C C 2.663 177.648 174.990 -0.009 0.000 1.354 91 C CA 0.989 59.990 59.018 -0.028 0.000 1.787 91 C CB -1.884 25.848 27.740 -0.015 0.000 1.900 91 C HN 0.715 nan 8.230 nan 0.000 0.520 92 S N -1.320 114.351 115.700 -0.047 0.000 2.603 92 S HA 0.066 4.536 4.470 0.001 0.000 0.220 92 S C 1.273 175.698 174.600 -0.293 0.000 0.967 92 S CA 0.413 58.532 58.200 -0.135 0.000 0.920 92 S CB -0.958 62.146 63.200 -0.160 0.000 0.773 92 S HN 0.873 nan 8.310 nan 0.000 0.529 93 H N -0.658 118.329 119.070 -0.138 0.000 2.986 93 H HA 0.384 4.940 4.556 0.001 0.000 0.267 93 H C -1.035 173.945 175.328 -0.580 0.000 1.072 93 H CA -0.049 55.824 56.048 -0.292 0.000 1.202 93 H CB 0.534 30.144 29.762 -0.253 0.000 1.535 93 H HN 0.411 nan 8.280 nan 0.000 0.522 94 F N 1.464 121.432 119.950 0.030 0.000 2.562 94 F HA 0.152 4.680 4.527 0.000 0.000 0.319 94 F C 1.136 176.934 175.800 -0.003 0.000 1.154 94 F CA -0.853 57.162 58.000 0.026 0.000 0.931 94 F CB 1.631 40.652 39.000 0.034 0.000 1.198 94 F HN 0.004 nan 8.300 nan 0.000 0.444 95 E N 0.133 120.408 120.200 0.125 0.000 2.371 95 E HA -0.064 4.286 4.350 0.001 0.000 0.194 95 E C -0.290 176.355 176.600 0.076 0.000 1.012 95 E CA 0.564 57.004 56.400 0.066 0.000 0.860 95 E CB 0.563 30.279 29.700 0.027 0.000 0.811 95 E HN 0.429 nan 8.360 nan 0.000 0.502 96 D N 1.171 121.636 120.400 0.109 0.000 2.462 96 D HA 0.286 4.926 4.640 0.001 0.000 0.245 96 D C -0.992 175.351 176.300 0.071 0.000 1.122 96 D CA -0.502 53.544 54.000 0.076 0.000 0.864 96 D CB 0.813 41.652 40.800 0.066 0.000 1.098 96 D HN 0.082 nan 8.370 nan 0.000 0.541 97 I N 2.285 122.880 120.570 0.041 0.000 2.404 97 I HA 0.221 4.391 4.170 0.001 0.000 0.293 97 I C 0.114 176.225 176.117 -0.010 0.000 0.992 97 I CA -0.534 60.769 61.300 0.004 0.000 1.149 97 I CB 2.200 40.199 38.000 -0.003 0.000 1.315 97 I HN 0.116 nan 8.210 nan 0.000 0.446 98 T N 7.202 121.737 114.554 -0.031 0.000 2.772 98 T HA 0.525 4.875 4.350 0.001 0.000 0.288 98 T C -0.080 174.592 174.700 -0.047 0.000 0.994 98 T CA -0.539 61.544 62.100 -0.029 0.000 0.951 98 T CB 0.853 69.705 68.868 -0.027 0.000 0.933 98 T HN 0.369 nan 8.240 nan 0.000 0.447 99 M N 2.932 122.508 119.600 -0.039 0.000 2.409 99 M HA 0.576 5.056 4.480 0.001 0.000 0.329 99 M C 0.506 176.779 176.300 -0.045 0.000 1.180 99 M CA -0.687 54.581 55.300 -0.053 0.000 1.053 99 M CB 1.666 34.237 32.600 -0.049 0.000 1.586 99 M HN 0.709 nan 8.290 nan 0.000 0.461 100 T N -1.546 112.975 114.554 -0.056 0.000 2.883 100 T HA 0.754 5.104 4.350 0.001 0.000 0.301 100 T C -1.643 173.023 174.700 -0.055 0.000 1.158 100 T CA -0.808 61.262 62.100 -0.049 0.000 1.007 100 T CB 2.640 71.479 68.868 -0.048 0.000 1.186 100 T HN 0.745 nan 8.240 nan 0.000 0.499 101 D N -0.746 119.625 120.400 -0.049 0.000 2.720 101 D HA 0.325 4.965 4.640 0.001 0.000 0.239 101 D C -0.275 176.008 176.300 -0.028 0.000 1.218 101 D CA -0.657 53.311 54.000 -0.052 0.000 0.748 101 D CB 1.281 42.036 40.800 -0.074 0.000 1.387 101 D HN 0.437 nan 8.370 nan 0.000 0.438 102 F N 1.918 121.760 119.950 -0.180 0.000 2.293 102 F HA 0.314 4.842 4.527 0.001 0.000 0.300 102 F C -0.023 175.701 175.800 -0.126 0.000 1.086 102 F CA 0.841 58.744 58.000 -0.162 0.000 1.375 102 F CB 0.227 39.091 39.000 -0.227 0.000 1.045 102 F HN 0.261 nan 8.300 nan 0.000 0.516 103 L N 0.880 122.051 121.223 -0.086 0.000 2.289 103 L HA 0.197 4.537 4.340 0.001 0.000 0.285 103 L C 1.357 178.175 176.870 -0.086 0.000 1.049 103 L CA -0.399 54.379 54.840 -0.103 0.000 0.804 103 L CB 1.603 43.646 42.059 -0.027 0.000 1.195 103 L HN -0.018 nan 8.230 nan 0.000 0.428 104 E N 2.565 122.715 120.200 -0.084 0.000 2.051 104 E HA -0.190 4.160 4.350 0.001 0.000 0.192 104 E C 1.639 178.247 176.600 0.012 0.000 0.991 104 E CA 1.974 58.350 56.400 -0.041 0.000 0.799 104 E CB 0.029 29.705 29.700 -0.039 0.000 0.748 104 E HN 0.547 nan 8.360 nan 0.000 0.449 105 V N -0.403 119.538 119.914 0.046 0.000 2.392 105 V HA -0.303 3.817 4.120 0.001 0.000 0.249 105 V C 1.851 178.008 176.094 0.105 0.000 1.059 105 V CA 2.363 64.717 62.300 0.091 0.000 1.051 105 V CB -1.128 30.779 31.823 0.140 0.000 0.658 105 V HN 0.245 nan 8.190 nan 0.000 0.455 106 N N 0.236 118.986 118.700 0.085 0.000 2.171 106 N HA -0.068 4.672 4.740 0.001 0.000 0.184 106 N C 2.108 177.653 175.510 0.058 0.000 1.021 106 N CA 1.189 54.287 53.050 0.079 0.000 0.854 106 N CB -0.203 38.288 38.487 0.007 0.000 0.994 106 N HN 0.461 nan 8.380 nan 0.000 0.426 107 R N 0.993 121.509 120.500 0.026 0.000 2.096 107 R HA -0.123 4.217 4.340 0.001 0.000 0.235 107 R C 2.026 178.359 176.300 0.054 0.000 1.127 107 R CA 1.202 57.317 56.100 0.025 0.000 0.968 107 R CB -0.173 30.125 30.300 -0.003 0.000 0.861 107 R HN 0.418 nan 8.270 nan 0.000 0.440 108 Q N -0.076 119.760 119.800 0.061 0.000 2.123 108 Q HA -0.179 4.161 4.340 0.001 0.000 0.199 108 Q C 1.898 177.964 176.000 0.111 0.000 0.966 108 Q CA 1.189 57.038 55.803 0.076 0.000 0.845 108 Q CB 0.071 28.850 28.738 0.068 0.000 0.907 108 Q HN 0.198 nan 8.270 nan 0.000 0.439 109 E N 1.000 121.276 120.200 0.128 0.000 2.072 109 E HA -0.145 4.206 4.350 0.001 0.000 0.191 109 E C 1.745 178.470 176.600 0.208 0.000 0.985 109 E CA 0.957 57.459 56.400 0.170 0.000 0.801 109 E CB -0.177 29.628 29.700 0.176 0.000 0.750 109 E HN 0.268 nan 8.360 nan 0.000 0.452 110 L N -0.320 121.006 121.223 0.172 0.000 2.012 110 L HA -0.118 4.222 4.340 0.001 0.000 0.210 110 L C 2.510 179.520 176.870 0.234 0.000 1.073 110 L CA 1.342 56.299 54.840 0.195 0.000 0.748 110 L CB -0.939 41.184 42.059 0.107 0.000 0.891 110 L HN 0.356 nan 8.230 nan 0.000 0.431 111 G N -0.279 108.617 108.800 0.160 0.000 2.469 111 G HA2 -0.291 3.669 3.960 0.001 0.000 0.219 111 G HA3 -0.291 3.669 3.960 0.001 0.000 0.219 111 G C 1.728 176.721 174.900 0.155 0.000 1.150 111 G CA 0.718 45.898 45.100 0.134 0.000 0.763 111 G HN 0.295 nan 8.290 nan 0.000 0.561 112 R N -1.339 119.271 120.500 0.183 0.000 2.105 112 R HA -0.120 4.220 4.340 0.001 0.000 0.239 112 R C 2.276 178.719 176.300 0.238 0.000 1.135 112 R CA 1.432 57.643 56.100 0.184 0.000 0.967 112 R CB -0.344 30.071 30.300 0.193 0.000 0.861 112 R HN 0.590 nan 8.270 nan 0.000 0.442 113 W N 1.039 122.429 121.300 0.151 0.000 2.443 113 W HA -0.020 4.641 4.660 0.001 0.000 0.296 113 W C 1.602 178.199 176.519 0.131 0.000 1.202 113 W CA 0.871 58.327 57.345 0.185 0.000 1.312 113 W CB -0.183 29.447 29.460 0.282 0.000 1.120 113 W HN -0.082 nan 8.180 nan 0.000 0.536 114 L N 0.488 121.865 121.223 0.257 0.000 2.083 114 L HA -0.236 4.105 4.340 0.001 0.000 0.209 114 L C 2.223 179.040 176.870 -0.088 0.000 1.083 114 L CA 1.107 55.977 54.840 0.051 0.000 0.752 114 L CB -0.837 41.317 42.059 0.159 0.000 0.899 114 L HN 0.013 nan 8.230 nan 0.000 0.433 115 Q N 0.019 119.804 119.800 -0.024 0.000 2.360 115 Q HA 0.007 4.347 4.340 0.001 0.000 0.202 115 Q C 0.089 176.049 176.000 -0.066 0.000 0.915 115 Q CA 0.081 55.862 55.803 -0.038 0.000 0.943 115 Q CB 0.228 28.970 28.738 0.006 0.000 1.064 115 Q HN 0.474 nan 8.270 nan 0.000 0.511 116 E N 0.632 120.759 120.200 -0.121 0.000 2.539 116 E HA -0.220 4.131 4.350 0.001 0.000 0.253 116 E C -0.672 175.912 176.600 -0.026 0.000 1.145 116 E CA 0.474 56.803 56.400 -0.118 0.000 0.738 116 E CB -1.276 28.340 29.700 -0.140 0.000 1.308 116 E HN 0.524 nan 8.360 nan 0.000 0.409 117 E N 0.516 120.725 120.200 0.016 0.000 2.410 117 E HA 0.157 4.507 4.350 0.001 0.000 0.255 117 E C -2.199 174.434 176.600 0.056 0.000 1.194 117 E CA -1.512 54.911 56.400 0.038 0.000 0.955 117 E CB 0.293 30.026 29.700 0.054 0.000 0.988 117 E HN -0.034 nan 8.360 nan 0.000 0.461 118 P HA 0.085 nan 4.420 nan 0.000 0.271 118 P C 0.216 177.562 177.300 0.076 0.000 1.216 118 P CA 0.443 63.576 63.100 0.055 0.000 0.776 118 P CB 0.658 32.383 31.700 0.042 0.000 0.881 119 G N 1.098 109.945 108.800 0.079 0.000 2.159 119 G HA2 -0.141 3.819 3.960 0.001 0.000 0.256 119 G HA3 -0.141 3.819 3.960 0.001 0.000 0.256 119 G C 0.444 175.429 174.900 0.142 0.000 0.977 119 G CA -0.034 45.122 45.100 0.094 0.000 0.652 119 G HN 0.845 nan 8.290 nan 0.000 0.531 120 A N -0.302 122.620 122.820 0.170 0.000 2.425 120 A HA 0.614 4.935 4.320 0.001 0.000 0.242 120 A C 0.230 177.988 177.584 0.290 0.000 1.077 120 A CA -0.021 52.185 52.037 0.281 0.000 0.781 120 A CB 0.320 19.512 19.000 0.320 0.000 1.020 120 A HN 1.274 nan 8.150 nan 0.000 0.494 121 F N 1.571 121.637 119.950 0.194 0.000 2.459 121 F HA 0.235 4.763 4.527 0.000 0.000 0.346 121 F C 0.761 176.556 175.800 -0.009 0.000 1.128 121 F CA 0.011 57.992 58.000 -0.030 0.000 1.268 121 F CB 0.555 39.407 39.000 -0.247 0.000 1.161 121 F HN 0.630 nan 8.300 nan 0.000 0.583 122 N N 5.050 123.245 118.700 -0.843 0.000 2.469 122 N HA 0.055 4.795 4.740 0.001 0.000 0.239 122 N C -0.543 174.696 175.510 -0.452 0.000 1.053 122 N CA -0.233 52.555 53.050 -0.437 0.000 0.937 122 N CB -0.053 38.186 38.487 -0.412 0.000 1.163 122 N HN 0.664 nan 8.380 nan 0.000 0.509 123 W N 1.770 123.162 121.300 0.154 0.000 3.278 123 W HA 0.087 4.747 4.660 0.000 0.000 0.308 123 W C 2.122 178.767 176.519 0.211 0.000 1.253 123 W CA -0.157 57.294 57.345 0.176 0.000 1.759 123 W CB 0.104 29.536 29.460 -0.046 0.000 1.093 123 W HN 0.614 nan 8.180 nan 0.000 0.648 124 S N 0.203 116.046 115.700 0.239 0.000 2.374 124 S HA -0.318 4.152 4.470 0.001 0.000 0.227 124 S C 1.826 176.338 174.600 -0.147 0.000 1.037 124 S CA 1.427 59.554 58.200 -0.120 0.000 1.024 124 S CB -0.436 62.380 63.200 -0.640 0.000 0.861 124 S HN 0.107 nan 8.310 nan 0.000 0.456 125 M N 0.846 120.430 119.600 -0.027 0.000 2.108 125 M HA 0.050 4.530 4.480 0.001 0.000 0.261 125 M C 1.897 178.241 176.300 0.074 0.000 1.066 125 M CA 1.301 56.586 55.300 -0.025 0.000 1.107 125 M CB -1.338 31.216 32.600 -0.077 0.000 1.356 125 M HN 0.420 nan 8.290 nan 0.000 0.406 126 Y N -0.883 119.523 120.300 0.177 0.000 2.263 126 Y HA -0.100 4.450 4.550 0.001 0.000 0.292 126 Y C 2.574 178.613 175.900 0.231 0.000 1.130 126 Y CA 1.459 59.703 58.100 0.240 0.000 1.179 126 Y CB -0.965 37.718 38.460 0.373 0.000 0.998 126 Y HN 0.198 nan 8.280 nan 0.000 0.532 127 S N -0.021 115.915 115.700 0.392 0.000 2.356 127 S HA -0.264 4.206 4.470 0.001 0.000 0.223 127 S C 1.893 176.667 174.600 0.290 0.000 1.032 127 S CA 1.565 59.977 58.200 0.354 0.000 1.005 127 S CB -0.492 62.997 63.200 0.483 0.000 0.867 127 S HN 0.519 nan 8.310 nan 0.000 0.449 128 Q N 0.242 120.150 119.800 0.179 0.000 2.112 128 Q HA -0.159 4.181 4.340 0.001 0.000 0.206 128 Q C 2.046 178.093 176.000 0.079 0.000 0.987 128 Q CA 1.453 57.318 55.803 0.102 0.000 0.858 128 Q CB -0.265 28.416 28.738 -0.094 0.000 0.905 128 Q HN 0.643 nan 8.270 nan 0.000 0.420 129 H N -0.824 118.269 119.070 0.038 0.000 2.470 129 H HA 0.081 4.637 4.556 0.000 0.000 0.289 129 H C 1.972 177.333 175.328 0.055 0.000 1.033 129 H CA 0.938 56.998 56.048 0.020 0.000 1.331 129 H CB 0.289 30.027 29.762 -0.041 0.000 1.414 129 H HN 0.305 nan 8.280 nan 0.000 0.545 130 A N 0.243 123.183 122.820 0.200 0.000 1.930 130 A HA -0.133 4.187 4.320 0.001 0.000 0.217 130 A C 2.653 180.301 177.584 0.107 0.000 1.175 130 A CA 1.127 53.254 52.037 0.149 0.000 0.627 130 A CB -0.876 18.222 19.000 0.164 0.000 0.815 130 A HN 0.445 nan 8.150 nan 0.000 0.443 131 C N -1.406 117.965 119.300 0.118 0.000 2.440 131 C HA 0.006 4.466 4.460 0.001 0.000 0.278 131 C C 2.491 177.508 174.990 0.044 0.000 1.295 131 C CA 0.875 59.949 59.018 0.092 0.000 1.738 131 C CB -1.339 26.483 27.740 0.137 0.000 1.987 131 C HN 0.596 nan 8.230 nan 0.000 0.492 132 L N 0.856 122.082 121.223 0.004 0.000 1.976 132 L HA -0.086 4.255 4.340 0.001 0.000 0.209 132 L C 2.277 179.136 176.870 -0.018 0.000 1.071 132 L CA 1.865 56.674 54.840 -0.051 0.000 0.746 132 L CB -0.734 41.208 42.059 -0.194 0.000 0.890 132 L HN 0.294 nan 8.230 nan 0.000 0.432 133 I N -0.850 119.723 120.570 0.005 0.000 2.163 133 I HA -0.328 3.842 4.170 0.001 0.000 0.243 133 I C 2.342 178.468 176.117 0.015 0.000 1.085 133 I CA 1.451 62.761 61.300 0.016 0.000 1.347 133 I CB -0.389 37.630 38.000 0.031 0.000 1.044 133 I HN 0.349 nan 8.210 nan 0.000 0.408 134 E N 0.630 120.847 120.200 0.028 0.000 2.153 134 E HA -0.115 4.235 4.350 0.001 0.000 0.194 134 E C 1.349 177.963 176.600 0.023 0.000 0.988 134 E CA 0.712 57.131 56.400 0.032 0.000 0.811 134 E CB -0.194 29.533 29.700 0.045 0.000 0.746 134 E HN 0.617 nan 8.360 nan 0.000 0.466 135 G N 1.605 110.416 108.800 0.018 0.000 2.338 135 G HA2 -0.326 3.635 3.960 0.001 0.000 0.296 135 G HA3 -0.326 3.635 3.960 0.001 0.000 0.296 135 G C 0.335 175.243 174.900 0.013 0.000 1.040 135 G CA 0.803 45.911 45.100 0.012 0.000 1.004 135 G HN 0.246 nan 8.290 nan 0.000 0.509 136 K N -0.444 119.966 120.400 0.016 0.000 2.414 136 K HA 0.421 4.741 4.320 0.001 0.000 0.204 136 K C 1.771 178.376 176.600 0.009 0.000 1.026 136 K CA 0.105 56.398 56.287 0.011 0.000 1.108 136 K CB 0.680 33.185 32.500 0.009 0.000 0.855 136 K HN 1.255 nan 8.250 nan 0.000 0.517 137 G N 2.494 111.302 108.800 0.014 0.000 2.168 137 G HA2 -0.334 3.626 3.960 0.001 0.000 0.257 137 G HA3 -0.334 3.626 3.960 0.001 0.000 0.257 137 G C -0.211 174.699 174.900 0.017 0.000 0.997 137 G CA 0.428 45.536 45.100 0.014 0.000 0.708 137 G HN 0.477 nan 8.290 nan 0.000 0.520 138 E N 0.271 120.486 120.200 0.025 0.000 2.313 138 E HA 0.431 4.781 4.350 0.001 0.000 0.276 138 E C 1.378 178.007 176.600 0.049 0.000 1.031 138 E CA -0.395 56.020 56.400 0.025 0.000 0.857 138 E CB 0.395 30.112 29.700 0.027 0.000 1.040 138 E HN 0.647 nan 8.360 nan 0.000 0.408 139 C N 5.339 124.650 119.300 0.018 0.000 2.605 139 C HA 0.271 4.731 4.460 0.001 0.000 0.404 139 C C 1.853 176.861 174.990 0.031 0.000 1.284 139 C CA -0.755 58.269 59.018 0.010 0.000 2.199 139 C CB -0.371 27.306 27.740 -0.104 0.000 2.647 139 C HN 1.059 nan 8.230 nan 0.000 0.604 140 W N 1.562 122.895 121.300 0.054 0.000 2.402 140 W HA -0.047 4.613 4.660 0.001 0.000 0.286 140 W C 1.429 178.004 176.519 0.093 0.000 1.221 140 W CA 1.209 58.607 57.345 0.087 0.000 1.257 140 W CB -1.210 28.318 29.460 0.113 0.000 1.120 140 W HN 0.769 nan 8.180 nan 0.000 0.551 141 Q N 1.307 120.710 119.800 -0.662 0.000 2.124 141 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 141 Q C 1.732 177.612 176.000 -0.200 0.000 0.977 141 Q CA 2.338 57.805 55.803 -0.560 0.000 0.850 141 Q CB -0.594 27.703 28.738 -0.734 0.000 0.901 141 Q HN 0.127 nan 8.270 nan 0.000 0.429 142 D N 0.071 120.381 120.400 -0.150 0.000 2.117 142 D HA -0.154 4.486 4.640 0.001 0.000 0.197 142 D C 1.674 177.972 176.300 -0.004 0.000 0.987 142 D CA 1.145 55.102 54.000 -0.070 0.000 0.829 142 D CB -0.121 40.644 40.800 -0.059 0.000 0.961 142 D HN 0.073 nan 8.370 nan 0.000 0.460 143 K N 1.354 121.785 120.400 0.052 0.000 2.009 143 K HA -0.155 4.165 4.320 0.001 0.000 0.210 143 K C 1.776 178.466 176.600 0.150 0.000 1.049 143 K CA 1.471 57.825 56.287 0.111 0.000 0.929 143 K CB -0.192 32.416 32.500 0.180 0.000 0.714 143 K HN 0.110 nan 8.250 nan 0.000 0.440 144 E N -0.146 120.181 120.200 0.212 0.000 2.110 144 E HA -0.176 4.175 4.350 0.001 0.000 0.193 144 E C 2.293 178.947 176.600 0.091 0.000 0.988 144 E CA 0.815 57.377 56.400 0.270 0.000 0.804 144 E CB -0.111 29.796 29.700 0.346 0.000 0.745 144 E HN 0.271 nan 8.360 nan 0.000 0.458 145 R N 0.936 121.445 120.500 0.014 0.000 2.083 145 R HA -0.207 4.134 4.340 0.001 0.000 0.237 145 R C 2.458 178.755 176.300 -0.006 0.000 1.137 145 R CA 1.769 57.849 56.100 -0.034 0.000 0.951 145 R CB -0.106 30.161 30.300 -0.056 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.434 146 Q N 0.208 120.018 119.800 0.016 0.000 2.079 146 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 146 Q C 2.114 178.138 176.000 0.040 0.000 0.974 146 Q CA 1.385 57.198 55.803 0.016 0.000 0.840 146 Q CB -0.070 28.673 28.738 0.008 0.000 0.898 146 Q HN 0.236 nan 8.270 nan 0.000 0.430 147 L N 1.056 122.330 121.223 0.085 0.000 1.989 147 L HA -0.198 4.143 4.340 0.001 0.000 0.211 147 L C 2.248 179.191 176.870 0.122 0.000 1.071 147 L CA 1.873 56.785 54.840 0.121 0.000 0.749 147 L CB -0.485 41.707 42.059 0.220 0.000 0.890 147 L HN 0.134 nan 8.230 nan 0.000 0.431 148 R N -0.588 119.976 120.500 0.106 0.000 2.105 148 R HA -0.159 4.182 4.340 0.001 0.000 0.239 148 R C 2.179 178.489 176.300 0.017 0.000 1.135 148 R CA 1.340 57.460 56.100 0.034 0.000 0.967 148 R CB -0.694 29.538 30.300 -0.112 0.000 0.861 148 R HN 0.563 nan 8.270 nan 0.000 0.442 149 A N 1.079 123.904 122.820 0.008 0.000 1.930 149 A HA -0.118 4.202 4.320 0.001 0.000 0.217 149 A C 1.981 179.573 177.584 0.013 0.000 1.175 149 A CA 1.038 53.076 52.037 0.001 0.000 0.627 149 A CB -0.177 18.818 19.000 -0.007 0.000 0.815 149 A HN 0.212 nan 8.150 nan 0.000 0.443 150 R N -0.785 119.730 120.500 0.025 0.000 2.246 150 R HA 0.130 4.470 4.340 0.001 0.000 0.199 150 R C -0.245 176.075 176.300 0.033 0.000 0.984 150 R CA 0.094 56.212 56.100 0.030 0.000 1.015 150 R CB 0.026 30.348 30.300 0.037 0.000 0.930 150 R HN 0.275 nan 8.270 nan 0.000 0.475 151 V N 3.463 123.400 119.914 0.038 0.000 2.381 151 V HA -0.007 4.113 4.120 0.001 0.000 0.257 151 V C 0.940 177.050 176.094 0.027 0.000 1.057 151 V CA 0.483 62.803 62.300 0.034 0.000 1.013 151 V CB 0.835 32.692 31.823 0.056 0.000 1.069 151 V HN 0.133 nan 8.190 nan 0.000 0.484 152 K N 4.746 125.157 120.400 0.019 0.000 2.243 152 K HA 0.117 4.437 4.320 0.001 0.000 0.201 152 K C 0.778 177.385 176.600 0.013 0.000 1.051 152 K CA 0.662 56.958 56.287 0.015 0.000 0.970 152 K CB 0.179 32.688 32.500 0.014 0.000 0.755 152 K HN 0.791 nan 8.250 nan 0.000 0.465 153 R N -1.177 119.329 120.500 0.010 0.000 2.629 153 R HA 0.428 4.769 4.340 0.001 0.000 0.266 153 R C -1.483 174.818 176.300 0.003 0.000 1.051 153 R CA -0.693 55.411 56.100 0.007 0.000 0.895 153 R CB 1.178 31.479 30.300 0.001 0.000 1.246 153 R HN -0.245 nan 8.270 nan 0.000 0.459 154 V N 3.855 123.771 119.914 0.004 0.000 2.350 154 V HA 0.420 4.540 4.120 0.001 0.000 0.285 154 V C -0.237 175.849 176.094 -0.012 0.000 1.014 154 V CA -0.615 61.683 62.300 -0.002 0.000 0.831 154 V CB 1.214 33.044 31.823 0.012 0.000 1.000 154 V HN 0.536 nan 8.190 nan 0.000 0.433 155 L N 6.984 128.194 121.223 -0.022 0.000 2.330 155 L HA 0.645 4.985 4.340 0.001 0.000 0.271 155 L C -2.270 174.576 176.870 -0.039 0.000 1.013 155 L CA -2.080 52.743 54.840 -0.028 0.000 0.816 155 L CB 2.601 44.645 42.059 -0.025 0.000 1.287 155 L HN 0.350 nan 8.230 nan 0.000 0.435 156 P HA 0.276 nan 4.420 nan 0.000 0.272 156 P C -0.953 176.322 177.300 -0.043 0.000 1.230 156 P CA -0.045 63.013 63.100 -0.071 0.000 0.788 156 P CB 1.978 33.619 31.700 -0.098 0.000 0.949 157 I N 0.305 120.864 120.570 -0.017 0.000 2.828 157 I HA 0.318 4.489 4.170 0.001 0.000 0.295 157 I C -2.058 174.125 176.117 0.110 0.000 1.459 157 I CA -0.601 60.709 61.300 0.016 0.000 1.015 157 I CB 2.652 40.645 38.000 -0.012 0.000 1.345 157 I HN 0.179 nan 8.210 nan 0.000 0.449 158 D N 5.453 125.901 120.400 0.080 0.000 2.402 158 D HA 0.240 4.880 4.640 0.001 0.000 0.252 158 D C 0.634 176.904 176.300 -0.050 0.000 1.294 158 D CA -0.377 53.677 54.000 0.090 0.000 0.948 158 D CB 1.929 42.848 40.800 0.199 0.000 1.202 158 D HN 0.359 nan 8.370 nan 0.000 0.561 159 V N 2.264 122.073 119.914 -0.175 0.000 3.241 159 V HA -0.071 4.050 4.120 0.001 0.000 0.269 159 V C 1.296 177.354 176.094 -0.060 0.000 1.151 159 V CA 1.100 63.307 62.300 -0.155 0.000 1.158 159 V CB -0.765 30.922 31.823 -0.226 0.000 0.764 159 V HN 0.516 nan 8.190 nan 0.000 0.508 160 H N -0.170 118.923 119.070 0.038 0.000 2.548 160 H HA 0.273 4.829 4.556 0.000 0.000 0.268 160 H C 0.641 175.889 175.328 -0.134 0.000 0.975 160 H CA 0.391 56.476 56.048 0.062 0.000 1.195 160 H CB 0.200 29.968 29.762 0.010 0.000 1.397 160 H HN 0.532 nan 8.280 nan 0.000 0.572 161 Q N 0.724 120.438 119.800 -0.143 0.000 2.241 161 Q HA 0.161 4.501 4.340 0.001 0.000 0.254 161 Q C -1.703 173.938 176.000 -0.598 0.000 0.917 161 Q CA -2.163 53.475 55.803 -0.276 0.000 0.919 161 Q CB 1.334 30.009 28.738 -0.107 0.000 1.237 161 Q HN 0.067 nan 8.270 nan 0.000 0.434 162 P HA -0.163 nan 4.420 nan 0.000 0.218 162 P C -0.262 176.934 177.300 -0.173 0.000 1.146 162 P CA 1.498 64.359 63.100 -0.399 0.000 0.813 162 P CB 0.394 32.004 31.700 -0.151 0.000 0.778 163 Q N -1.310 118.407 119.800 -0.139 0.000 2.607 163 Q HA 0.191 4.532 4.340 0.001 0.000 0.247 163 Q C -1.991 173.969 176.000 -0.066 0.000 1.033 163 Q CA -1.782 53.979 55.803 -0.071 0.000 0.769 163 Q CB 1.150 29.860 28.738 -0.046 0.000 1.169 163 Q HN 0.132 nan 8.270 nan 0.000 0.508 164 P HA -0.174 nan 4.420 nan 0.000 0.218 164 P C 0.801 178.086 177.300 -0.025 0.000 1.148 164 P CA 1.184 64.258 63.100 -0.043 0.000 0.822 164 P CB 0.361 32.044 31.700 -0.029 0.000 0.784 165 L N -3.098 118.110 121.223 -0.024 0.000 2.477 165 L HA 0.258 4.598 4.340 0.001 0.000 0.220 165 L C 1.281 178.139 176.870 -0.021 0.000 1.106 165 L CA 0.423 55.250 54.840 -0.021 0.000 0.851 165 L CB -0.660 41.387 42.059 -0.019 0.000 0.994 165 L HN 0.131 nan 8.230 nan 0.000 0.462 166 G N -0.864 107.922 108.800 -0.022 0.000 2.526 166 G HA2 -0.123 3.838 3.960 0.001 0.000 0.250 166 G HA3 -0.123 3.838 3.960 0.001 0.000 0.250 166 G C 0.319 175.208 174.900 -0.018 0.000 1.289 166 G CA -0.202 44.886 45.100 -0.021 0.000 0.947 166 G HN 0.101 nan 8.290 nan 0.000 0.517 167 A N -0.529 122.282 122.820 -0.016 0.000 1.824 167 A HA 0.528 4.848 4.320 0.001 0.000 0.215 167 A C 2.173 179.750 177.584 -0.011 0.000 1.244 167 A CA 2.441 54.470 52.037 -0.013 0.000 0.604 167 A CB -0.821 18.172 19.000 -0.011 0.000 0.900 167 A HN 2.394 nan 8.150 nan 0.000 0.455 168 G N 0.982 109.776 108.800 -0.010 0.000 4.126 168 G HA2 0.429 4.389 3.960 0.001 0.000 0.282 168 G HA3 0.429 4.389 3.960 0.001 0.000 0.282 168 G C 0.176 175.071 174.900 -0.009 0.000 1.221 168 G CA 0.491 45.586 45.100 -0.008 0.000 1.527 168 G HN 0.684 nan 8.290 nan 0.000 0.612 169 S N 1.005 116.699 115.700 -0.010 0.000 2.565 169 S HA 0.346 4.816 4.470 0.001 0.000 0.276 169 S C -1.223 173.372 174.600 -0.007 0.000 1.326 169 S CA -0.992 57.201 58.200 -0.011 0.000 1.045 169 S CB 1.953 65.146 63.200 -0.013 0.000 0.918 169 S HN 0.091 nan 8.310 nan 0.000 0.505 170 P HA 0.153 nan 4.420 nan 0.000 0.230 170 P C 0.182 177.481 177.300 -0.002 0.000 1.158 170 P CA 0.629 63.727 63.100 -0.004 0.000 0.769 170 P CB -0.202 31.495 31.700 -0.004 0.000 0.807 171 A N 1.301 124.119 122.820 -0.004 0.000 2.454 171 A HA 0.352 4.672 4.320 0.001 0.000 0.260 171 A C -2.180 175.406 177.584 0.002 0.000 1.106 171 A CA -1.189 50.846 52.037 -0.003 0.000 0.780 171 A CB -0.702 18.293 19.000 -0.009 0.000 1.044 171 A HN 0.026 nan 8.150 nan 0.000 0.498 172 P HA 0.249 nan 4.420 nan 0.000 0.264 172 P C -0.862 176.447 177.300 0.015 0.000 1.229 172 P CA 0.580 63.688 63.100 0.015 0.000 0.780 172 P CB 0.217 31.932 31.700 0.025 0.000 0.808 173 L N 5.600 126.830 121.223 0.011 0.000 2.333 173 L HA 0.603 4.943 4.340 0.001 0.000 0.269 173 L C -1.563 175.315 176.870 0.013 0.000 1.010 173 L CA -2.033 52.813 54.840 0.010 0.000 0.818 173 L CB 1.573 43.634 42.059 0.003 0.000 1.306 173 L HN 0.274 nan 8.230 nan 0.000 0.430 174 P HA 0.374 nan 4.420 nan 0.000 0.279 174 P C -0.950 176.366 177.300 0.026 0.000 1.252 174 P CA -0.492 62.617 63.100 0.014 0.000 0.811 174 P CB 1.406 33.111 31.700 0.009 0.000 1.035 175 A N 1.426 124.259 122.820 0.023 0.000 2.371 175 A HA 0.130 4.450 4.320 0.001 0.000 0.257 175 A C 1.029 178.651 177.584 0.063 0.000 1.089 175 A CA -0.324 51.731 52.037 0.031 0.000 0.794 175 A CB -0.053 18.946 19.000 -0.001 0.000 1.029 175 A HN 0.577 nan 8.150 nan 0.000 0.488 176 D N 0.269 120.738 120.400 0.115 0.000 2.269 176 D HA 0.251 4.892 4.640 0.001 0.000 0.208 176 D C 0.613 177.038 176.300 0.207 0.000 0.963 176 D CA 1.873 55.995 54.000 0.204 0.000 0.864 176 D CB 0.191 41.210 40.800 0.365 0.000 0.936 176 D HN 0.746 nan 8.370 nan 0.000 0.505 177 A N -0.237 122.618 122.820 0.058 0.000 2.605 177 A HA 0.630 4.950 4.320 0.001 0.000 0.294 177 A C -1.672 175.851 177.584 -0.101 0.000 1.062 177 A CA -0.634 51.403 52.037 -0.000 0.000 0.682 177 A CB 0.994 19.955 19.000 -0.065 0.000 1.278 177 A HN 0.033 nan 8.150 nan 0.000 0.410 178 L N 0.803 121.999 121.223 -0.044 0.000 2.381 178 L HA 0.771 5.111 4.340 0.001 0.000 0.268 178 L C -1.036 175.787 176.870 -0.078 0.000 0.997 178 L CA -1.135 53.666 54.840 -0.066 0.000 0.818 178 L CB 2.207 44.254 42.059 -0.019 0.000 1.310 178 L HN 0.476 nan 8.230 nan 0.000 0.416 179 V N 1.159 121.014 119.914 -0.098 0.000 2.531 179 V HA 0.534 4.655 4.120 0.001 0.000 0.301 179 V C -0.506 175.524 176.094 -0.107 0.000 1.034 179 V CA -0.410 61.831 62.300 -0.097 0.000 0.865 179 V CB 1.924 33.692 31.823 -0.092 0.000 0.995 179 V HN 0.755 nan 8.190 nan 0.000 0.424 180 S N 3.577 119.209 115.700 -0.114 0.000 2.776 180 S HA 0.791 5.261 4.470 0.001 0.000 0.284 180 S C -0.618 173.904 174.600 -0.131 0.000 1.160 180 S CA -0.047 58.090 58.200 -0.105 0.000 1.051 180 S CB 1.123 64.270 63.200 -0.089 0.000 1.037 180 S HN 1.201 nan 8.310 nan 0.000 0.485 181 A N 3.567 126.324 122.820 -0.105 0.000 2.291 181 A HA 0.777 5.097 4.320 0.001 0.000 0.311 181 A C -0.098 177.511 177.584 0.042 0.000 1.224 181 A CA -0.600 51.347 52.037 -0.150 0.000 0.821 181 A CB -0.397 18.598 19.000 -0.009 0.000 1.172 181 A HN 1.363 nan 8.150 nan 0.000 0.494 182 F N 0.509 120.485 119.950 0.043 0.000 3.039 182 F HA -0.286 4.241 4.527 0.000 0.000 0.287 182 F C 1.304 177.146 175.800 0.069 0.000 0.956 182 F CA 0.765 58.804 58.000 0.065 0.000 0.971 182 F CB -1.667 37.398 39.000 0.109 0.000 0.943 182 F HN 0.718 nan 8.300 nan 0.000 0.766 183 C N -0.480 118.914 119.300 0.156 0.000 2.853 183 C HA 0.245 4.705 4.460 0.001 0.000 0.270 183 C C 2.503 177.564 174.990 0.118 0.000 2.026 183 C CA 0.764 59.838 59.018 0.094 0.000 1.864 183 C CB -0.980 26.761 27.740 0.001 0.000 1.431 183 C HN 0.505 nan 8.230 nan 0.000 0.769 184 L N 1.581 122.874 121.223 0.116 0.000 1.978 184 L HA -0.222 4.118 4.340 0.001 0.000 0.218 184 L C 2.861 179.971 176.870 0.400 0.000 1.075 184 L CA 2.310 57.235 54.840 0.142 0.000 0.767 184 L CB -1.211 40.836 42.059 -0.020 0.000 0.890 184 L HN 0.563 nan 8.230 nan 0.000 0.434 185 Q N 0.625 120.773 119.800 0.579 0.000 2.181 185 Q HA -0.206 4.135 4.340 0.001 0.000 0.205 185 Q C 2.023 178.218 176.000 0.326 0.000 0.980 185 Q CA 1.943 57.997 55.803 0.418 0.000 0.862 185 Q CB -0.066 28.808 28.738 0.227 0.000 0.905 185 Q HN 0.529 nan 8.270 nan 0.000 0.429 186 A N 0.369 123.388 122.820 0.333 0.000 2.206 186 A HA 0.023 4.344 4.320 0.001 0.000 0.211 186 A C 1.621 179.469 177.584 0.439 0.000 1.158 186 A CA 1.059 53.342 52.037 0.410 0.000 0.761 186 A CB -0.030 19.213 19.000 0.406 0.000 0.801 186 A HN 0.330 nan 8.150 nan 0.000 0.473 187 V N -4.284 115.813 119.914 0.305 0.000 3.253 187 V HA 0.407 4.527 4.120 0.001 0.000 0.320 187 V C 0.046 176.335 176.094 0.324 0.000 1.442 187 V CA -0.026 62.432 62.300 0.264 0.000 1.097 187 V CB -0.165 31.655 31.823 -0.005 0.000 1.008 187 V HN 0.126 nan 8.190 nan 0.000 0.463 188 S N 2.945 118.831 115.700 0.310 0.000 2.519 188 S HA 0.598 5.069 4.470 0.001 0.000 0.309 188 S C -1.894 172.831 174.600 0.208 0.000 1.100 188 S CA -0.735 57.637 58.200 0.286 0.000 1.059 188 S CB 2.366 65.774 63.200 0.347 0.000 1.008 188 S HN 0.330 nan 8.310 nan 0.000 0.478 189 P HA 0.045 nan 4.420 nan 0.000 0.221 189 P C -0.232 177.124 177.300 0.094 0.000 1.155 189 P CA 0.932 64.098 63.100 0.110 0.000 0.812 189 P CB -0.089 31.655 31.700 0.073 0.000 0.801 190 D N -2.658 117.801 120.400 0.099 0.000 2.652 190 D HA 0.141 4.781 4.640 0.001 0.000 0.285 190 D C 0.985 177.348 176.300 0.105 0.000 1.173 190 D CA -0.926 53.121 54.000 0.079 0.000 0.981 190 D CB 0.182 41.017 40.800 0.059 0.000 1.440 190 D HN -0.269 nan 8.370 nan 0.000 0.485 191 L N -0.228 121.040 121.223 0.076 0.000 2.083 191 L HA -0.098 4.243 4.340 0.001 0.000 0.209 191 L C 2.214 179.181 176.870 0.163 0.000 1.083 191 L CA 1.819 56.719 54.840 0.100 0.000 0.752 191 L CB -0.491 41.595 42.059 0.045 0.000 0.899 191 L HN 0.692 nan 8.230 nan 0.000 0.433 192 A N -0.772 122.112 122.820 0.105 0.000 1.902 192 A HA -0.195 4.125 4.320 0.001 0.000 0.217 192 A C 2.376 180.015 177.584 0.091 0.000 1.181 192 A CA 1.964 54.050 52.037 0.083 0.000 0.623 192 A CB -0.602 18.429 19.000 0.052 0.000 0.818 192 A HN 0.495 nan 8.150 nan 0.000 0.443 193 S N -0.834 114.935 115.700 0.116 0.000 2.383 193 S HA -0.165 4.305 4.470 0.001 0.000 0.229 193 S C 1.665 176.362 174.600 0.163 0.000 1.030 193 S CA 1.485 59.766 58.200 0.135 0.000 1.002 193 S CB -0.563 62.728 63.200 0.151 0.000 0.829 193 S HN 0.620 nan 8.310 nan 0.000 0.467 194 F N 2.531 122.512 119.950 0.051 0.000 2.102 194 F HA -0.169 4.358 4.527 0.001 0.000 0.298 194 F C 2.564 178.362 175.800 -0.004 0.000 1.105 194 F CA 1.833 59.855 58.000 0.037 0.000 1.239 194 F CB -0.623 38.399 39.000 0.036 0.000 0.991 194 F HN 0.115 nan 8.300 nan 0.000 0.474 195 Q N 0.678 120.493 119.800 0.024 0.000 2.050 195 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 195 Q C 2.310 178.191 176.000 -0.198 0.000 0.980 195 Q CA 1.970 57.717 55.803 -0.093 0.000 0.840 195 Q CB -0.272 28.476 28.738 0.016 0.000 0.898 195 Q HN 0.406 nan 8.270 nan 0.000 0.424 196 R N -0.298 120.092 120.500 -0.183 0.000 2.073 196 R HA -0.049 4.291 4.340 0.001 0.000 0.234 196 R C 2.358 178.276 176.300 -0.637 0.000 1.134 196 R CA 1.120 56.995 56.100 -0.374 0.000 0.952 196 R CB -0.666 29.486 30.300 -0.247 0.000 0.850 196 R HN 0.354 nan 8.270 nan 0.000 0.433 197 A N 1.591 124.214 122.820 -0.330 0.000 1.917 197 A HA -0.204 4.116 4.320 0.001 0.000 0.219 197 A C 2.129 179.559 177.584 -0.256 0.000 1.182 197 A CA 1.382 53.292 52.037 -0.212 0.000 0.633 197 A CB -0.551 18.361 19.000 -0.146 0.000 0.819 197 A HN 0.250 nan 8.150 nan 0.000 0.448 198 L N 0.046 121.058 121.223 -0.353 0.000 2.046 198 L HA -0.158 4.182 4.340 0.001 0.000 0.208 198 L C 1.650 178.438 176.870 -0.136 0.000 1.077 198 L CA 2.528 57.203 54.840 -0.275 0.000 0.747 198 L CB -0.718 41.122 42.059 -0.366 0.000 0.896 198 L HN 0.345 nan 8.230 nan 0.000 0.432 199 D N -1.102 119.179 120.400 -0.197 0.000 2.123 199 D HA -0.210 4.430 4.640 0.001 0.000 0.196 199 D C 2.019 178.286 176.300 -0.054 0.000 0.992 199 D CA 1.888 55.806 54.000 -0.137 0.000 0.833 199 D CB -0.293 40.388 40.800 -0.198 0.000 0.954 199 D HN 0.589 nan 8.370 nan 0.000 0.455 200 H N 0.364 119.411 119.070 -0.038 0.000 2.293 200 H HA -0.042 4.514 4.556 0.001 0.000 0.300 200 H C 2.385 177.693 175.328 -0.034 0.000 1.082 200 H CA 1.164 57.192 56.048 -0.033 0.000 1.308 200 H CB -0.124 29.616 29.762 -0.036 0.000 1.375 200 H HN 0.221 nan 8.280 nan 0.000 0.495 201 I N -0.935 119.683 120.570 0.080 0.000 2.493 201 I HA -0.130 4.040 4.170 0.001 0.000 0.254 201 I C 1.662 177.806 176.117 0.044 0.000 1.160 201 I CA 1.330 62.650 61.300 0.033 0.000 1.445 201 I CB -0.289 37.705 38.000 -0.010 0.000 1.086 201 I HN 0.045 nan 8.210 nan 0.000 0.433 202 T N 1.310 115.898 114.554 0.058 0.000 2.915 202 T HA -0.137 4.213 4.350 0.001 0.000 0.269 202 T C 1.951 176.650 174.700 -0.001 0.000 1.071 202 T CA 2.077 64.213 62.100 0.060 0.000 1.132 202 T CB -0.593 68.289 68.868 0.024 0.000 0.878 202 T HN 0.726 nan 8.240 nan 0.000 0.479 203 T N 0.830 115.389 114.554 0.008 0.000 2.962 203 T HA 0.063 4.413 4.350 0.001 0.000 0.270 203 T C 1.808 176.507 174.700 -0.002 0.000 1.088 203 T CA 0.644 62.743 62.100 -0.002 0.000 1.127 203 T CB -0.603 68.275 68.868 0.016 0.000 0.883 203 T HN 0.338 nan 8.240 nan 0.000 0.493 204 L N -0.417 120.811 121.223 0.007 0.000 2.478 204 L HA 0.356 4.697 4.340 0.001 0.000 0.223 204 L C 0.748 177.622 176.870 0.006 0.000 1.140 204 L CA -0.068 54.775 54.840 0.004 0.000 0.842 204 L CB -0.206 41.854 42.059 0.002 0.000 0.953 204 L HN 0.268 nan 8.230 nan 0.000 0.452 205 L N 0.993 122.221 121.223 0.008 0.000 2.282 205 L HA 0.321 4.661 4.340 0.001 0.000 0.288 205 L C 0.566 177.431 176.870 -0.009 0.000 1.033 205 L CA -0.479 54.370 54.840 0.015 0.000 0.807 205 L CB 1.050 43.138 42.059 0.048 0.000 1.209 205 L HN 0.148 nan 8.230 nan 0.000 0.423 206 R N 5.061 125.564 120.500 0.004 0.000 2.679 206 R HA 0.342 4.682 4.340 0.001 0.000 0.268 206 R C -2.394 173.886 176.300 -0.034 0.000 1.044 206 R CA -1.024 55.072 56.100 -0.006 0.000 1.105 206 R CB -0.472 29.839 30.300 0.019 0.000 0.989 206 R HN 0.419 nan 8.270 nan 0.000 0.447 207 P HA 0.037 nan 4.420 nan 0.000 0.265 207 P C 0.395 177.654 177.300 -0.068 0.000 1.193 207 P CA 1.212 64.268 63.100 -0.074 0.000 0.765 207 P CB 0.868 32.532 31.700 -0.060 0.000 0.823 208 G N 1.612 110.349 108.800 -0.104 0.000 2.184 208 G HA2 -0.189 3.771 3.960 0.001 0.000 0.264 208 G HA3 -0.189 3.771 3.960 0.001 0.000 0.264 208 G C 0.670 175.449 174.900 -0.201 0.000 0.975 208 G CA -0.044 44.982 45.100 -0.123 0.000 0.642 208 G HN 0.892 nan 8.290 nan 0.000 0.536 209 G N -0.919 107.800 108.800 -0.136 0.000 2.651 209 G HA2 0.523 4.483 3.960 0.001 0.000 0.260 209 G HA3 0.523 4.483 3.960 0.001 0.000 0.260 209 G C -0.362 174.425 174.900 -0.188 0.000 1.216 209 G CA -0.314 44.738 45.100 -0.081 0.000 0.913 209 G HN 0.449 nan 8.290 nan 0.000 0.535 210 H N -0.811 118.376 119.070 0.194 0.000 2.524 210 H HA 0.434 4.991 4.556 0.001 0.000 0.353 210 H C -0.989 174.433 175.328 0.157 0.000 1.136 210 H CA -0.516 55.675 56.048 0.239 0.000 1.193 210 H CB 2.285 32.226 29.762 0.298 0.000 1.558 210 H HN 0.320 nan 8.280 nan 0.000 0.515 211 L N 3.621 124.996 121.223 0.254 0.000 2.356 211 L HA 0.367 4.708 4.340 0.001 0.000 0.277 211 L C -1.398 175.452 176.870 -0.034 0.000 0.996 211 L CA -0.469 54.397 54.840 0.042 0.000 0.822 211 L CB 1.075 43.052 42.059 -0.136 0.000 1.256 211 L HN 0.465 nan 8.230 nan 0.000 0.413 212 L N 6.292 127.446 121.223 -0.115 0.000 2.277 212 L HA 0.451 4.791 4.340 0.001 0.000 0.284 212 L C -0.959 175.761 176.870 -0.251 0.000 1.028 212 L CA -0.635 54.058 54.840 -0.245 0.000 0.835 212 L CB 1.465 43.410 42.059 -0.190 0.000 1.215 212 L HN 0.511 nan 8.230 nan 0.000 0.425 213 L N 5.515 126.545 121.223 -0.322 0.000 2.305 213 L HA 0.605 4.945 4.340 0.001 0.000 0.284 213 L C -0.500 176.184 176.870 -0.311 0.000 1.013 213 L CA 0.016 54.735 54.840 -0.202 0.000 0.819 213 L CB 1.390 43.432 42.059 -0.030 0.000 1.227 213 L HN 0.368 nan 8.230 nan 0.000 0.417 214 I N 4.254 124.572 120.570 -0.419 0.000 2.509 214 I HA 0.831 5.001 4.170 0.001 0.000 0.293 214 I C 0.281 175.700 176.117 -1.165 0.000 1.020 214 I CA -0.538 60.327 61.300 -0.724 0.000 1.088 214 I CB 2.013 39.767 38.000 -0.411 0.000 1.267 214 I HN 0.714 nan 8.210 nan 0.000 0.430 215 G N 3.163 110.965 108.800 -1.663 0.000 2.623 215 G HA2 0.669 4.629 3.960 0.001 0.000 0.290 215 G HA3 0.669 4.629 3.960 0.001 0.000 0.290 215 G C -1.758 172.926 174.900 -0.359 0.000 1.437 215 G CA -0.619 43.876 45.100 -1.009 0.000 0.798 215 G HN 0.744 nan 8.290 nan 0.000 0.488 216 A N -0.210 122.733 122.820 0.205 0.000 2.363 216 A HA 0.725 5.046 4.320 0.001 0.000 0.270 216 A C -0.104 177.636 177.584 0.261 0.000 1.121 216 A CA -0.244 51.962 52.037 0.282 0.000 0.800 216 A CB 0.346 19.489 19.000 0.238 0.000 1.052 216 A HN 0.649 nan 8.150 nan 0.000 0.493 217 L N 2.100 123.442 121.223 0.198 0.000 2.282 217 L HA 0.348 4.688 4.340 0.001 0.000 0.288 217 L C 0.051 176.949 176.870 0.047 0.000 1.033 217 L CA -0.444 54.478 54.840 0.138 0.000 0.807 217 L CB 1.069 43.206 42.059 0.130 0.000 1.209 217 L HN 0.841 nan 8.230 nan 0.000 0.423 218 E N 1.308 121.517 120.200 0.015 0.000 2.360 218 E HA -0.249 4.101 4.350 0.001 0.000 0.238 218 E C -0.187 176.406 176.600 -0.011 0.000 1.186 218 E CA 0.810 57.207 56.400 -0.005 0.000 0.719 218 E CB -1.018 28.674 29.700 -0.013 0.000 1.236 218 E HN 0.717 nan 8.360 nan 0.000 0.386 219 E N 0.112 120.312 120.200 0.001 0.000 2.179 219 E HA 0.395 4.746 4.350 0.001 0.000 0.275 219 E C 0.720 177.333 176.600 0.021 0.000 0.945 219 E CA 0.319 56.700 56.400 -0.031 0.000 0.792 219 E CB 0.921 30.608 29.700 -0.021 0.000 1.125 219 E HN 0.087 nan 8.360 nan 0.000 0.397 220 S N 4.151 119.861 115.700 0.017 0.000 2.559 220 S HA 0.214 4.684 4.470 0.001 0.000 0.226 220 S C -0.076 174.703 174.600 0.300 0.000 1.030 220 S CA -0.731 57.563 58.200 0.157 0.000 0.956 220 S CB 0.088 63.414 63.200 0.210 0.000 0.900 220 S HN 0.614 nan 8.310 nan 0.000 0.510 221 W N 0.233 121.603 121.300 0.117 0.000 3.153 221 W HA 0.647 5.308 4.660 0.001 0.000 0.316 221 W C -2.199 174.441 176.519 0.202 0.000 1.255 221 W CA -1.617 55.793 57.345 0.108 0.000 1.192 221 W CB 0.189 29.666 29.460 0.028 0.000 1.400 221 W HN 0.164 nan 8.180 nan 0.000 0.568 222 Y N 0.322 120.794 120.300 0.287 0.000 2.592 222 Y HA 0.749 5.300 4.550 0.001 0.000 0.334 222 Y C -1.760 174.307 175.900 0.278 0.000 1.136 222 Y CA -1.682 56.507 58.100 0.148 0.000 1.042 222 Y CB 1.091 39.563 38.460 0.020 0.000 1.325 222 Y HN 0.414 nan 8.280 nan 0.000 0.457 223 L N 3.147 124.526 121.223 0.260 0.000 2.360 223 L HA 0.907 5.247 4.340 0.001 0.000 0.271 223 L C -0.089 176.814 176.870 0.055 0.000 1.057 223 L CA -1.152 53.742 54.840 0.091 0.000 0.803 223 L CB 1.934 44.089 42.059 0.159 0.000 1.207 223 L HN 0.962 nan 8.230 nan 0.000 0.445 224 A N 1.694 124.458 122.820 -0.094 0.000 3.422 224 A HA 0.613 4.934 4.320 0.001 0.000 0.271 224 A C 0.257 177.717 177.584 -0.207 0.000 1.104 224 A CA 0.151 52.070 52.037 -0.197 0.000 0.899 224 A CB 0.134 18.801 19.000 -0.555 0.000 1.309 224 A HN 1.030 nan 8.150 nan 0.000 0.580 225 G N 0.857 109.597 108.800 -0.101 0.000 2.514 225 G HA2 -0.251 3.710 3.960 0.001 0.000 0.265 225 G HA3 -0.251 3.710 3.960 0.001 0.000 0.265 225 G C 0.610 175.476 174.900 -0.058 0.000 1.150 225 G CA 0.303 45.362 45.100 -0.069 0.000 0.959 225 G HN 0.463 nan 8.290 nan 0.000 0.556 226 E N 1.482 121.655 120.200 -0.045 0.000 2.478 226 E HA 0.268 4.618 4.350 0.001 0.000 0.198 226 E C 1.517 178.086 176.600 -0.052 0.000 1.046 226 E CA 0.934 57.311 56.400 -0.037 0.000 0.870 226 E CB -0.255 29.435 29.700 -0.017 0.000 0.818 226 E HN 0.982 nan 8.360 nan 0.000 0.527 227 A N 1.656 124.431 122.820 -0.075 0.000 2.327 227 A HA 0.384 4.704 4.320 0.001 0.000 0.283 227 A C 0.288 177.784 177.584 -0.146 0.000 1.127 227 A CA -0.350 51.626 52.037 -0.102 0.000 0.810 227 A CB 0.669 19.609 19.000 -0.100 0.000 1.066 227 A HN -0.068 nan 8.150 nan 0.000 0.492 228 R N 3.559 123.963 120.500 -0.159 0.000 2.467 228 R HA 0.297 4.638 4.340 0.001 0.000 0.299 228 R C -1.647 174.534 176.300 -0.199 0.000 1.120 228 R CA -0.540 55.466 56.100 -0.157 0.000 0.940 228 R CB 0.584 30.809 30.300 -0.126 0.000 1.161 228 R HN 0.615 nan 8.270 nan 0.000 0.506 229 L N 3.291 124.315 121.223 -0.331 0.000 2.290 229 L HA 0.355 4.695 4.340 0.001 0.000 0.284 229 L C 0.622 177.459 176.870 -0.055 0.000 1.078 229 L CA -0.023 54.606 54.840 -0.351 0.000 0.815 229 L CB 1.206 42.821 42.059 -0.741 0.000 1.162 229 L HN 0.392 nan 8.230 nan 0.000 0.435 230 T N 3.994 118.562 114.554 0.023 0.000 2.743 230 T HA 0.569 4.919 4.350 0.001 0.000 0.292 230 T C 0.086 174.883 174.700 0.162 0.000 0.972 230 T CA -0.321 61.851 62.100 0.119 0.000 0.967 230 T CB 1.048 69.960 68.868 0.073 0.000 0.926 230 T HN 0.476 nan 8.240 nan 0.000 0.459 231 V N 2.088 122.126 119.914 0.206 0.000 3.126 231 V HA 0.796 4.916 4.120 0.001 0.000 0.314 231 V C -0.133 176.052 176.094 0.152 0.000 1.138 231 V CA -1.062 61.365 62.300 0.211 0.000 1.034 231 V CB 1.807 33.801 31.823 0.286 0.000 1.075 231 V HN 0.489 nan 8.190 nan 0.000 0.442 232 V N 3.787 123.775 119.914 0.124 0.000 2.408 232 V HA 0.487 4.607 4.120 0.001 0.000 0.267 232 V C -2.160 173.938 176.094 0.008 0.000 1.047 232 V CA -1.947 60.387 62.300 0.056 0.000 0.937 232 V CB 1.176 33.017 31.823 0.030 0.000 0.999 232 V HN 0.986 nan 8.190 nan 0.000 0.472 233 P HA 0.130 nan 4.420 nan 0.000 0.269 233 P C -0.442 176.817 177.300 -0.068 0.000 1.263 233 P CA 0.394 63.487 63.100 -0.011 0.000 0.813 233 P CB 0.794 32.499 31.700 0.009 0.000 0.868 234 V N 1.591 121.438 119.914 -0.112 0.000 2.881 234 V HA 0.814 4.934 4.120 0.001 0.000 0.316 234 V C 0.233 176.244 176.094 -0.139 0.000 1.070 234 V CA -0.908 61.276 62.300 -0.192 0.000 0.976 234 V CB 1.687 33.266 31.823 -0.407 0.000 1.038 234 V HN 0.575 nan 8.190 nan 0.000 0.446 235 S N 0.642 116.251 115.700 -0.152 0.000 2.747 235 S HA 0.459 4.929 4.470 0.001 0.000 0.300 235 S C 0.786 175.285 174.600 -0.167 0.000 1.121 235 S CA 0.155 58.287 58.200 -0.114 0.000 0.995 235 S CB 1.636 64.790 63.200 -0.078 0.000 1.113 235 S HN 0.980 nan 8.310 nan 0.000 0.547 236 E N 0.466 120.597 120.200 -0.116 0.000 2.077 236 E HA -0.187 4.164 4.350 0.001 0.000 0.193 236 E C 1.674 178.198 176.600 -0.126 0.000 0.989 236 E CA 1.356 57.678 56.400 -0.130 0.000 0.800 236 E CB -0.183 29.497 29.700 -0.034 0.000 0.746 236 E HN 0.804 nan 8.360 nan 0.000 0.452 237 E N 0.280 120.431 120.200 -0.083 0.000 2.051 237 E HA -0.216 4.134 4.350 0.001 0.000 0.192 237 E C 2.069 178.622 176.600 -0.078 0.000 0.991 237 E CA 1.322 57.684 56.400 -0.064 0.000 0.799 237 E CB -0.006 29.668 29.700 -0.043 0.000 0.748 237 E HN 0.336 nan 8.360 nan 0.000 0.449 238 E N 0.088 120.228 120.200 -0.099 0.000 2.118 238 E HA -0.179 4.171 4.350 0.001 0.000 0.195 238 E C 2.156 178.695 176.600 -0.102 0.000 0.992 238 E CA 1.121 57.464 56.400 -0.095 0.000 0.804 238 E CB 0.073 29.698 29.700 -0.124 0.000 0.741 238 E HN 0.081 nan 8.360 nan 0.000 0.458 239 V N 1.018 120.809 119.914 -0.204 0.000 2.307 239 V HA -0.246 3.874 4.120 0.001 0.000 0.245 239 V C 2.420 178.440 176.094 -0.122 0.000 1.045 239 V CA 1.828 63.988 62.300 -0.232 0.000 1.024 239 V CB -0.476 30.949 31.823 -0.662 0.000 0.651 239 V HN 0.210 nan 8.190 nan 0.000 0.449 240 R N 0.097 120.524 120.500 -0.120 0.000 2.083 240 R HA -0.229 4.112 4.340 0.001 0.000 0.237 240 R C 2.436 178.719 176.300 -0.029 0.000 1.137 240 R CA 2.122 58.182 56.100 -0.066 0.000 0.951 240 R CB -0.365 29.905 30.300 -0.051 0.000 0.851 240 R HN 0.629 nan 8.270 nan 0.000 0.434 241 E N -0.138 120.048 120.200 -0.023 0.000 2.118 241 E HA -0.203 4.148 4.350 0.001 0.000 0.195 241 E C 1.685 178.297 176.600 0.020 0.000 0.992 241 E CA 1.216 57.615 56.400 -0.002 0.000 0.804 241 E CB -0.053 29.644 29.700 -0.005 0.000 0.741 241 E HN 0.490 nan 8.360 nan 0.000 0.458 242 A N 1.210 124.054 122.820 0.041 0.000 1.873 242 A HA -0.139 4.182 4.320 0.001 0.000 0.215 242 A C 2.265 179.879 177.584 0.049 0.000 1.186 242 A CA 1.084 53.163 52.037 0.070 0.000 0.616 242 A CB -0.684 18.428 19.000 0.187 0.000 0.823 242 A HN 0.287 nan 8.150 nan 0.000 0.442 243 L N -0.473 120.768 121.223 0.031 0.000 2.042 243 L HA -0.193 4.147 4.340 0.001 0.000 0.210 243 L C 2.554 179.518 176.870 0.156 0.000 1.076 243 L CA 1.247 56.123 54.840 0.060 0.000 0.749 243 L CB -0.641 41.384 42.059 -0.057 0.000 0.893 243 L HN 0.255 nan 8.230 nan 0.000 0.432 244 V N -0.251 119.706 119.914 0.071 0.000 2.295 244 V HA -0.290 3.830 4.120 0.001 0.000 0.246 244 V C 2.607 178.723 176.094 0.036 0.000 1.049 244 V CA 1.780 64.110 62.300 0.050 0.000 1.024 244 V CB -0.636 31.198 31.823 0.017 0.000 0.648 244 V HN 0.408 nan 8.190 nan 0.000 0.447 245 R N -0.070 120.448 120.500 0.030 0.000 2.105 245 R HA -0.123 4.218 4.340 0.001 0.000 0.239 245 R C 2.334 178.637 176.300 0.004 0.000 1.135 245 R CA 1.621 57.728 56.100 0.012 0.000 0.967 245 R CB -0.419 29.887 30.300 0.011 0.000 0.861 245 R HN 0.408 nan 8.270 nan 0.000 0.442 246 S N -0.739 114.985 115.700 0.041 0.000 2.607 246 S HA 0.069 4.540 4.470 0.001 0.000 0.224 246 S C 0.944 175.487 174.600 -0.095 0.000 0.969 246 S CA 0.771 58.984 58.200 0.022 0.000 0.927 246 S CB 0.687 63.980 63.200 0.155 0.000 0.772 246 S HN 0.682 nan 8.310 nan 0.000 0.533 247 G N 0.550 109.304 108.800 -0.076 0.000 2.164 247 G HA2 -0.227 3.733 3.960 0.001 0.000 0.212 247 G HA3 -0.227 3.733 3.960 0.001 0.000 0.212 247 G C -0.354 174.389 174.900 -0.262 0.000 1.031 247 G CA -0.475 44.526 45.100 -0.165 0.000 0.730 247 G HN 0.443 nan 8.290 nan 0.000 0.501 248 Y N -0.369 119.895 120.300 -0.060 0.000 2.457 248 Y HA 0.640 5.190 4.550 0.001 0.000 0.333 248 Y C 0.670 176.524 175.900 -0.077 0.000 1.119 248 Y CA -0.842 57.217 58.100 -0.070 0.000 1.143 248 Y CB 1.491 39.913 38.460 -0.064 0.000 1.230 248 Y HN 0.089 nan 8.280 nan 0.000 0.469 249 K N 2.035 122.486 120.400 0.085 0.000 2.263 249 K HA 0.467 4.787 4.320 0.001 0.000 0.272 249 K C -1.490 175.081 176.600 -0.048 0.000 1.033 249 K CA -0.501 55.781 56.287 -0.007 0.000 0.884 249 K CB 0.754 33.219 32.500 -0.059 0.000 1.107 249 K HN 0.519 nan 8.250 nan 0.000 0.460 250 V N 6.896 126.775 119.914 -0.059 0.000 2.397 250 V HA 0.065 4.186 4.120 0.001 0.000 0.262 250 V C 1.348 177.339 176.094 -0.172 0.000 1.047 250 V CA -0.198 62.042 62.300 -0.099 0.000 1.003 250 V CB 0.506 32.296 31.823 -0.056 0.000 1.037 250 V HN 0.775 nan 8.190 nan 0.000 0.480 251 R N 2.464 122.762 120.500 -0.336 0.000 2.127 251 R HA 0.140 4.481 4.340 0.001 0.000 0.217 251 R C 0.172 176.331 176.300 -0.235 0.000 1.074 251 R CA 0.483 56.270 56.100 -0.520 0.000 0.991 251 R CB 0.077 29.524 30.300 -1.421 0.000 0.895 251 R HN 0.764 nan 8.270 nan 0.000 0.450 252 D N -0.829 119.547 120.400 -0.040 0.000 2.886 252 D HA 0.316 4.956 4.640 0.001 0.000 0.216 252 D C -2.032 174.375 176.300 0.177 0.000 1.256 252 D CA -0.527 53.573 54.000 0.167 0.000 0.844 252 D CB 1.321 42.373 40.800 0.421 0.000 1.669 252 D HN -0.170 nan 8.370 nan 0.000 0.513 253 L N 3.239 124.576 121.223 0.190 0.000 2.541 253 L HA 0.603 4.943 4.340 0.001 0.000 0.266 253 L C -1.419 175.619 176.870 0.279 0.000 0.966 253 L CA -0.103 54.864 54.840 0.211 0.000 0.871 253 L CB 1.399 43.522 42.059 0.107 0.000 1.232 253 L HN 0.471 nan 8.230 nan 0.000 0.408 254 R N 2.078 122.834 120.500 0.428 0.000 2.803 254 R HA 0.885 5.225 4.340 0.001 0.000 0.276 254 R C -0.921 175.718 176.300 0.564 0.000 0.978 254 R CA -0.776 55.612 56.100 0.481 0.000 0.939 254 R CB 2.385 33.013 30.300 0.547 0.000 1.179 254 R HN 0.539 nan 8.270 nan 0.000 0.472 255 T N 1.375 116.183 114.554 0.423 0.000 2.861 255 T HA 0.266 4.616 4.350 0.001 0.000 0.287 255 T C -1.723 172.980 174.700 0.004 0.000 1.003 255 T CA -0.536 61.700 62.100 0.227 0.000 0.977 255 T CB 0.882 69.825 68.868 0.125 0.000 0.996 255 T HN 0.411 nan 8.240 nan 0.000 0.448 256 Y N 4.056 124.018 120.300 -0.562 0.000 2.334 256 Y HA 0.611 5.162 4.550 0.001 0.000 0.336 256 Y C -0.636 175.007 175.900 -0.430 0.000 0.960 256 Y CA -1.178 56.409 58.100 -0.855 0.000 1.164 256 Y CB 0.436 37.766 38.460 -1.884 0.000 1.155 256 Y HN 0.567 nan 8.280 nan 0.000 0.478 257 I N 7.519 127.649 120.570 -0.735 0.000 2.416 257 I HA 0.100 4.271 4.170 0.001 0.000 0.288 257 I C 0.049 175.710 176.117 -0.760 0.000 1.051 257 I CA -0.427 60.548 61.300 -0.541 0.000 1.375 257 I CB 0.875 38.670 38.000 -0.342 0.000 1.407 257 I HN 0.648 nan 8.210 nan 0.000 0.516 258 M N 10.290 129.653 119.600 -0.395 0.000 2.251 258 M HA 0.253 4.733 4.480 0.001 0.000 0.346 258 M C -2.310 173.873 176.300 -0.195 0.000 1.499 258 M CA -1.590 53.570 55.300 -0.232 0.000 1.128 258 M CB -0.068 32.481 32.600 -0.085 0.000 1.809 258 M HN 0.184 nan 8.290 nan 0.000 0.464 259 P HA 0.179 nan 4.420 nan 0.000 0.272 259 P C -0.160 177.120 177.300 -0.032 0.000 1.223 259 P CA -0.104 62.950 63.100 -0.076 0.000 0.784 259 P CB 0.473 32.176 31.700 0.005 0.000 0.923 260 A N 1.908 124.719 122.820 -0.015 0.000 1.917 260 A HA -0.284 4.036 4.320 0.001 0.000 0.219 260 A C 2.097 179.692 177.584 0.017 0.000 1.182 260 A CA 1.886 53.920 52.037 -0.005 0.000 0.633 260 A CB -1.919 17.084 19.000 0.006 0.000 0.819 260 A HN 0.808 nan 8.150 nan 0.000 0.448 261 H N -0.487 118.561 119.070 -0.037 0.000 2.518 261 H HA 0.016 4.572 4.556 0.001 0.000 0.292 261 H C 1.137 176.443 175.328 -0.037 0.000 1.068 261 H CA 1.386 57.414 56.048 -0.032 0.000 1.275 261 H CB -0.045 29.701 29.762 -0.026 0.000 1.375 261 H HN 0.449 nan 8.280 nan 0.000 0.563 262 L N 0.902 122.008 121.223 -0.196 0.000 2.693 262 L HA 0.154 4.495 4.340 0.001 0.000 0.235 262 L C 0.109 176.872 176.870 -0.177 0.000 1.127 262 L CA 0.001 54.692 54.840 -0.247 0.000 0.914 262 L CB 0.473 42.462 42.059 -0.117 0.000 1.193 262 L HN 0.118 nan 8.230 nan 0.000 0.502 263 Q N 0.832 120.551 119.800 -0.135 0.000 2.389 263 Q HA 0.116 4.456 4.340 0.001 0.000 0.244 263 Q C 0.738 176.675 176.000 -0.104 0.000 1.056 263 Q CA -0.037 55.698 55.803 -0.113 0.000 0.908 263 Q CB 0.776 29.467 28.738 -0.079 0.000 1.273 263 Q HN 0.150 nan 8.270 nan 0.000 0.471 264 T N -1.870 112.617 114.554 -0.113 0.000 3.145 264 T HA 0.316 4.666 4.350 0.001 0.000 0.281 264 T C 1.169 175.847 174.700 -0.036 0.000 1.003 264 T CA 0.139 62.186 62.100 -0.089 0.000 0.901 264 T CB 0.547 69.341 68.868 -0.123 0.000 1.112 264 T HN 0.761 nan 8.240 nan 0.000 0.535 265 G N 1.597 110.390 108.800 -0.011 0.000 2.184 265 G HA2 -0.348 3.612 3.960 0.001 0.000 0.264 265 G HA3 -0.348 3.612 3.960 0.001 0.000 0.264 265 G C 0.935 175.926 174.900 0.151 0.000 0.975 265 G CA 0.683 45.844 45.100 0.100 0.000 0.642 265 G HN 1.404 nan 8.290 nan 0.000 0.536 266 V N -1.801 118.127 119.914 0.023 0.000 3.461 266 V HA 0.483 4.603 4.120 0.001 0.000 0.267 266 V C 0.487 176.557 176.094 -0.040 0.000 1.186 266 V CA 1.399 63.729 62.300 0.050 0.000 1.154 266 V CB -0.566 31.236 31.823 -0.034 0.000 0.802 266 V HN 0.994 nan 8.190 nan 0.000 0.474 267 D N -0.912 119.258 120.400 -0.383 0.000 2.827 267 D HA 0.179 4.819 4.640 0.001 0.000 0.336 267 D C -0.865 174.814 176.300 -1.036 0.000 1.374 267 D CA 0.202 53.584 54.000 -1.030 0.000 0.794 267 D CB -0.013 40.507 40.800 -0.467 0.000 1.364 267 D HN 0.140 nan 8.370 nan 0.000 0.464 268 D N -0.166 119.590 120.400 -1.074 0.000 2.696 268 D HA 0.186 4.827 4.640 0.001 0.000 0.269 268 D C -0.121 175.996 176.300 -0.304 0.000 1.319 268 D CA -0.420 53.258 54.000 -0.537 0.000 0.826 268 D CB -0.060 40.499 40.800 -0.402 0.000 1.086 268 D HN 0.295 nan 8.370 nan 0.000 0.481 269 V N 1.285 121.035 119.914 -0.274 0.000 2.694 269 V HA -0.003 4.117 4.120 0.001 0.000 0.306 269 V C 0.943 176.974 176.094 -0.105 0.000 1.054 269 V CA 0.376 62.588 62.300 -0.147 0.000 1.161 269 V CB 0.974 32.723 31.823 -0.122 0.000 0.916 269 V HN 0.080 nan 8.190 nan 0.000 0.490 270 K N 5.002 125.363 120.400 -0.066 0.000 2.276 270 K HA 0.369 4.690 4.320 0.001 0.000 0.198 270 K C 0.560 177.118 176.600 -0.069 0.000 1.052 270 K CA 0.997 57.245 56.287 -0.065 0.000 0.984 270 K CB 0.574 33.044 32.500 -0.050 0.000 0.836 270 K HN 0.847 nan 8.250 nan 0.000 0.490 271 G N -0.138 108.644 108.800 -0.030 0.000 2.606 271 G HA2 0.487 4.447 3.960 0.001 0.000 0.300 271 G HA3 0.487 4.447 3.960 0.001 0.000 0.300 271 G C -1.686 173.252 174.900 0.063 0.000 1.360 271 G CA -0.512 44.573 45.100 -0.025 0.000 0.783 271 G HN -0.151 nan 8.290 nan 0.000 0.484 272 V N 0.455 120.401 119.914 0.052 0.000 2.709 272 V HA 0.664 4.784 4.120 0.001 0.000 0.308 272 V C -0.890 175.261 176.094 0.095 0.000 1.062 272 V CA -0.704 61.643 62.300 0.078 0.000 0.901 272 V CB 1.410 33.280 31.823 0.079 0.000 1.003 272 V HN 0.884 nan 8.190 nan 0.000 0.425 273 F N 3.512 123.549 119.950 0.144 0.000 2.458 273 F HA 0.866 5.393 4.527 0.000 0.000 0.330 273 F C -1.193 174.850 175.800 0.405 0.000 1.082 273 F CA -1.432 56.716 58.000 0.247 0.000 0.995 273 F CB 1.352 40.426 39.000 0.125 0.000 1.170 273 F HN 0.398 nan 8.300 nan 0.000 0.478 274 F N 2.972 123.228 119.950 0.510 0.000 2.493 274 F HA 0.806 5.334 4.527 0.000 0.000 0.329 274 F C -1.159 174.833 175.800 0.320 0.000 1.126 274 F CA -0.965 57.195 58.000 0.266 0.000 0.937 274 F CB 1.353 40.416 39.000 0.105 0.000 1.146 274 F HN 0.919 nan 8.300 nan 0.000 0.442 275 A N 5.587 128.133 122.820 -0.457 0.000 2.330 275 A HA 0.531 4.851 4.320 0.001 0.000 0.313 275 A C -2.274 175.001 177.584 -0.515 0.000 1.124 275 A CA -0.451 51.418 52.037 -0.281 0.000 0.774 275 A CB 0.531 19.528 19.000 -0.005 0.000 1.198 275 A HN 0.836 nan 8.150 nan 0.000 0.465 276 W N 3.791 124.828 121.300 -0.437 0.000 2.298 276 W HA 0.658 5.319 4.660 0.000 0.000 0.327 276 W C -0.505 175.935 176.519 -0.132 0.000 0.988 276 W CA -1.379 55.796 57.345 -0.285 0.000 1.448 276 W CB 0.684 30.080 29.460 -0.107 0.000 1.243 276 W HN 0.889 nan 8.180 nan 0.000 0.388 277 A N 4.969 127.820 122.820 0.052 0.000 2.330 277 A HA 0.624 4.944 4.320 0.001 0.000 0.327 277 A C -0.996 176.677 177.584 0.147 0.000 1.155 277 A CA -0.693 51.304 52.037 -0.067 0.000 0.803 277 A CB 1.434 20.213 19.000 -0.368 0.000 1.208 277 A HN 0.601 nan 8.150 nan 0.000 0.477 278 Q N 1.843 121.717 119.800 0.124 0.000 2.333 278 Q HA 0.347 4.687 4.340 0.001 0.000 0.265 278 Q C -0.498 175.555 176.000 0.088 0.000 0.989 278 Q CA -0.589 55.255 55.803 0.068 0.000 0.842 278 Q CB 0.987 29.663 28.738 -0.104 0.000 1.262 278 Q HN 0.698 nan 8.270 nan 0.000 0.451 279 K N 3.088 123.489 120.400 0.001 0.000 2.447 279 K HA 0.059 4.379 4.320 0.001 0.000 0.281 279 K C -0.463 176.015 176.600 -0.204 0.000 1.031 279 K CA -0.181 55.930 56.287 -0.293 0.000 1.019 279 K CB 0.707 33.013 32.500 -0.323 0.000 0.918 279 K HN 0.535 nan 8.250 nan 0.000 0.476 280 V N 5.373 125.164 119.914 -0.205 0.000 2.585 280 V HA 0.163 4.283 4.120 0.001 0.000 0.296 280 V C 0.849 176.872 176.094 -0.119 0.000 1.035 280 V CA 0.456 62.676 62.300 -0.133 0.000 1.084 280 V CB 0.427 32.183 31.823 -0.112 0.000 0.953 280 V HN 0.964 nan 8.190 nan 0.000 0.483 281 G N 0.000 108.748 108.800 -0.087 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 281 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925