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 3kqw_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 LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 0.000 177.726 177.584 0.237 0.000 1.274 24 A CA 0.000 52.136 52.037 0.165 0.000 0.836 24 A CB 0.000 19.065 19.000 0.108 0.000 0.831 25 S N 1.231 117.025 115.700 0.155 0.000 2.428 25 S HA 0.149 4.619 4.470 0.001 0.000 0.230 25 S C 2.057 176.728 174.600 0.117 0.000 1.014 25 S CA 1.329 59.607 58.200 0.131 0.000 0.957 25 S CB -0.220 63.029 63.200 0.081 0.000 0.784 25 S HN 1.119 nan 8.310 nan 0.000 0.499 26 A N 0.616 123.490 122.820 0.090 0.000 1.930 26 A HA -0.041 4.280 4.320 0.001 0.000 0.217 26 A C 1.660 179.229 177.584 -0.026 0.000 1.175 26 A CA 1.043 53.078 52.037 -0.004 0.000 0.627 26 A CB -0.853 18.101 19.000 -0.076 0.000 0.815 26 A HN 0.552 nan 8.150 nan 0.000 0.443 27 Y N 0.016 120.396 120.300 0.134 0.000 2.632 27 Y HA -0.074 4.476 4.550 0.001 0.000 0.301 27 Y C 2.299 178.319 175.900 0.200 0.000 1.172 27 Y CA 0.863 59.070 58.100 0.177 0.000 1.328 27 Y CB 0.219 38.765 38.460 0.143 0.000 1.016 27 Y HN 0.311 nan 8.280 nan 0.000 0.529 28 Q N -0.250 119.703 119.800 0.254 0.000 2.389 28 Q HA 0.012 4.353 4.340 0.001 0.000 0.204 28 Q C 1.443 177.541 176.000 0.163 0.000 0.944 28 Q CA 0.885 56.803 55.803 0.192 0.000 0.908 28 Q CB 0.042 28.864 28.738 0.140 0.000 1.002 28 Q HN 0.485 nan 8.270 nan 0.000 0.493 29 R N -0.660 119.927 120.500 0.146 0.000 2.359 29 R HA 0.151 4.492 4.340 0.001 0.000 0.231 29 R C -0.074 176.310 176.300 0.140 0.000 0.913 29 R CA -0.391 55.773 56.100 0.106 0.000 1.075 29 R CB 0.131 30.457 30.300 0.042 0.000 1.087 29 R HN 0.018 nan 8.270 nan 0.000 0.515 30 F N 2.943 122.925 119.950 0.053 0.000 2.494 30 F HA 0.038 4.566 4.527 0.001 0.000 0.369 30 F C -0.021 175.838 175.800 0.099 0.000 1.098 30 F CA -0.138 57.907 58.000 0.075 0.000 1.154 30 F CB 0.379 39.478 39.000 0.166 0.000 1.103 30 F HN -0.046 nan 8.300 nan 0.000 0.549 31 E N 8.585 128.671 120.200 -0.189 0.000 2.044 31 E HA 0.109 4.460 4.350 0.001 0.000 0.282 31 E C -1.893 174.602 176.600 -0.175 0.000 1.031 31 E CA -1.680 54.672 56.400 -0.080 0.000 0.824 31 E CB 0.861 30.528 29.700 -0.054 0.000 1.076 31 E HN 0.505 nan 8.360 nan 0.000 0.395 32 P HA -0.210 nan 4.420 nan 0.000 0.216 32 P C 1.106 178.487 177.300 0.135 0.000 1.153 32 P CA 1.075 64.316 63.100 0.235 0.000 0.858 32 P CB 0.275 32.158 31.700 0.306 0.000 0.789 33 R N -0.469 120.087 120.500 0.094 0.000 2.115 33 R HA 0.032 4.373 4.340 0.001 0.000 0.230 33 R C 2.179 178.504 176.300 0.042 0.000 1.111 33 R CA 1.562 57.710 56.100 0.081 0.000 0.976 33 R CB -1.773 28.581 30.300 0.089 0.000 0.870 33 R HN 0.186 nan 8.270 nan 0.000 0.445 34 A N 0.225 123.049 122.820 0.006 0.000 1.968 34 A HA -0.161 4.159 4.320 0.001 0.000 0.217 34 A C 2.030 179.609 177.584 -0.007 0.000 1.169 34 A CA 0.829 52.856 52.037 -0.016 0.000 0.638 34 A CB -0.551 18.421 19.000 -0.047 0.000 0.812 34 A HN 0.357 nan 8.150 nan 0.000 0.446 35 Y N 0.561 120.772 120.300 -0.148 0.000 2.133 35 Y HA -0.108 4.442 4.550 0.001 0.000 0.287 35 Y C 1.924 177.823 175.900 -0.001 0.000 1.134 35 Y CA 1.752 59.808 58.100 -0.073 0.000 1.133 35 Y CB -0.362 38.066 38.460 -0.055 0.000 0.987 35 Y HN 0.202 nan 8.280 nan 0.000 0.502 36 L N 0.208 121.423 121.223 -0.014 0.000 2.012 36 L HA -0.274 4.067 4.340 0.001 0.000 0.210 36 L C 2.741 179.535 176.870 -0.126 0.000 1.073 36 L CA 2.073 56.803 54.840 -0.184 0.000 0.748 36 L CB -0.643 41.127 42.059 -0.482 0.000 0.891 36 L HN 0.175 nan 8.230 nan 0.000 0.431 37 R N 0.183 120.656 120.500 -0.044 0.000 2.096 37 R HA -0.155 4.186 4.340 0.001 0.000 0.235 37 R C 1.991 178.237 176.300 -0.090 0.000 1.127 37 R CA 1.630 57.724 56.100 -0.010 0.000 0.968 37 R CB -0.102 30.206 30.300 0.013 0.000 0.861 37 R HN 0.359 nan 8.270 nan 0.000 0.440 38 N N 0.293 118.901 118.700 -0.154 0.000 2.331 38 N HA -0.070 4.671 4.740 0.001 0.000 0.180 38 N C 0.543 175.856 175.510 -0.328 0.000 1.019 38 N CA 0.989 53.925 53.050 -0.189 0.000 0.881 38 N CB 0.048 38.450 38.487 -0.141 0.000 0.972 38 N HN 0.363 nan 8.380 nan 0.000 0.435 39 N N -1.395 116.990 118.700 -0.526 0.000 2.297 39 N HA 0.094 4.834 4.740 0.001 0.000 0.208 39 N C 0.121 175.013 175.510 -1.030 0.000 1.176 39 N CA 0.180 52.701 53.050 -0.882 0.000 0.882 39 N CB 0.516 38.185 38.487 -1.364 0.000 1.134 39 N HN 0.255 nan 8.380 nan 0.000 0.489 40 Y N 0.425 120.578 120.300 -0.245 0.000 2.527 40 Y HA 0.545 5.095 4.550 0.001 0.000 0.247 40 Y C 0.674 176.614 175.900 0.068 0.000 1.138 40 Y CA -0.513 57.526 58.100 -0.101 0.000 1.228 40 Y CB 0.939 39.204 38.460 -0.326 0.000 1.252 40 Y HN -0.085 nan 8.280 nan 0.000 0.531 41 A N 0.361 123.224 122.820 0.071 0.000 2.322 41 A HA 0.707 5.028 4.320 0.001 0.000 0.327 41 A C -2.721 174.852 177.584 -0.017 0.000 1.134 41 A CA -2.075 49.995 52.037 0.056 0.000 0.831 41 A CB 0.494 19.523 19.000 0.048 0.000 1.288 41 A HN -0.139 nan 8.150 nan 0.000 0.472 42 P HA 0.105 nan 4.420 nan 0.000 0.265 42 P C -1.806 175.470 177.300 -0.041 0.000 1.187 42 P CA -0.376 62.703 63.100 -0.036 0.000 0.766 42 P CB 0.206 31.887 31.700 -0.031 0.000 0.820 43 P HA 0.117 nan 4.420 nan 0.000 0.230 43 P C 0.969 178.240 177.300 -0.049 0.000 1.168 43 P CA 0.947 64.036 63.100 -0.018 0.000 0.793 43 P CB 0.294 32.009 31.700 0.025 0.000 0.851 44 R N -0.289 120.149 120.500 -0.104 0.000 2.285 44 R HA 0.096 4.436 4.340 0.001 0.000 0.213 44 R C 1.899 178.132 176.300 -0.112 0.000 1.068 44 R CA 1.184 57.196 56.100 -0.148 0.000 1.004 44 R CB -0.632 29.518 30.300 -0.250 0.000 0.873 44 R HN 0.219 nan 8.270 nan 0.000 0.467 45 G N 0.280 109.040 108.800 -0.067 0.000 3.277 45 G HA2 -0.083 3.878 3.960 0.001 0.000 0.243 45 G HA3 -0.083 3.878 3.960 0.001 0.000 0.243 45 G C -0.586 174.240 174.900 -0.123 0.000 1.107 45 G CA -0.377 44.719 45.100 -0.006 0.000 0.771 45 G HN 0.113 nan 8.290 nan 0.000 0.544 46 D N 0.826 121.159 120.400 -0.112 0.000 2.336 46 D HA 0.185 4.825 4.640 0.001 0.000 0.249 46 D C 1.437 177.614 176.300 -0.205 0.000 1.213 46 D CA -0.276 53.643 54.000 -0.135 0.000 0.870 46 D CB 0.566 41.326 40.800 -0.067 0.000 1.076 46 D HN 0.012 nan 8.370 nan 0.000 0.483 47 L N 3.214 124.227 121.223 -0.351 0.000 2.591 47 L HA 0.053 4.394 4.340 0.001 0.000 0.228 47 L C 1.796 178.466 176.870 -0.332 0.000 1.133 47 L CA -0.266 54.245 54.840 -0.548 0.000 0.880 47 L CB -0.117 41.255 42.059 -1.145 0.000 1.033 47 L HN 0.572 nan 8.230 nan 0.000 0.450 48 C N -0.313 118.911 119.300 -0.127 0.000 2.466 48 C HA -0.052 4.409 4.460 0.001 0.000 0.278 48 C C 1.558 176.567 174.990 0.031 0.000 1.288 48 C CA 0.137 59.161 59.018 0.010 0.000 1.722 48 C CB -0.780 26.962 27.740 0.004 0.000 2.017 48 C HN 0.475 nan 8.230 nan 0.000 0.488 49 N N 0.996 119.701 118.700 0.009 0.000 2.430 49 N HA 0.121 4.862 4.740 0.001 0.000 0.265 49 N C -1.924 173.619 175.510 0.056 0.000 1.100 49 N CA -1.196 51.875 53.050 0.035 0.000 0.961 49 N CB 1.382 39.890 38.487 0.036 0.000 1.075 49 N HN 0.192 nan 8.380 nan 0.000 0.478 50 P HA 0.069 nan 4.420 nan 0.000 0.237 50 P C 0.291 177.668 177.300 0.128 0.000 1.178 50 P CA 0.616 63.773 63.100 0.097 0.000 0.766 50 P CB 0.436 32.191 31.700 0.092 0.000 0.876 51 N N -0.469 118.314 118.700 0.137 0.000 2.398 51 N HA 0.052 4.793 4.740 0.001 0.000 0.188 51 N C 1.163 176.830 175.510 0.261 0.000 1.122 51 N CA 0.325 53.495 53.050 0.201 0.000 0.866 51 N CB -0.158 38.428 38.487 0.165 0.000 0.970 51 N HN 0.115 nan 8.380 nan 0.000 0.462 52 G N -0.245 108.655 108.800 0.166 0.000 2.599 52 G HA2 0.185 4.145 3.960 0.001 0.000 0.264 52 G HA3 0.185 4.145 3.960 0.001 0.000 0.264 52 G C 1.119 175.974 174.900 -0.076 0.000 1.200 52 G CA -0.489 44.676 45.100 0.109 0.000 0.896 52 G HN 0.056 nan 8.290 nan 0.000 0.536 53 V N 1.534 121.318 119.914 -0.217 0.000 2.515 53 V HA -0.007 4.113 4.120 0.001 0.000 0.250 53 V C 2.578 178.560 176.094 -0.185 0.000 1.058 53 V CA 2.855 64.835 62.300 -0.533 0.000 1.064 53 V CB -0.797 30.817 31.823 -0.349 0.000 0.675 53 V HN 0.840 nan 8.190 nan 0.000 0.461 54 G N 0.330 109.074 108.800 -0.093 0.000 2.480 54 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 54 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 54 G C -0.170 174.742 174.900 0.020 0.000 1.200 54 G CA 1.178 46.274 45.100 -0.006 0.000 0.782 54 G HN 0.536 nan 8.290 nan 0.000 0.554 55 P HA -0.124 nan 4.420 nan 0.000 0.216 55 P C 1.301 178.641 177.300 0.067 0.000 1.150 55 P CA 1.031 64.148 63.100 0.029 0.000 0.837 55 P CB -0.111 31.613 31.700 0.040 0.000 0.786 56 W N 1.544 122.761 121.300 -0.138 0.000 2.318 56 W HA -0.202 4.458 4.660 0.001 0.000 0.313 56 W C 2.083 178.533 176.519 -0.116 0.000 1.221 56 W CA 1.902 59.155 57.345 -0.153 0.000 1.266 56 W CB -0.518 28.730 29.460 -0.354 0.000 1.150 56 W HN -0.183 nan 8.180 nan 0.000 0.496 57 K N -0.144 120.345 120.400 0.148 0.000 1.991 57 K HA -0.224 4.097 4.320 0.001 0.000 0.212 57 K C 2.006 178.573 176.600 -0.055 0.000 1.049 57 K CA 2.153 58.489 56.287 0.081 0.000 0.932 57 K CB -1.028 31.669 32.500 0.329 0.000 0.717 57 K HN 0.264 nan 8.250 nan 0.000 0.441 58 L N 0.596 121.858 121.223 0.065 0.000 2.079 58 L HA -0.197 4.144 4.340 0.001 0.000 0.210 58 L C 2.733 179.561 176.870 -0.071 0.000 1.081 58 L CA 1.153 56.033 54.840 0.067 0.000 0.752 58 L CB -0.407 41.738 42.059 0.143 0.000 0.896 58 L HN 0.207 nan 8.230 nan 0.000 0.433 59 R N -0.641 119.764 120.500 -0.158 0.000 2.073 59 R HA -0.167 4.174 4.340 0.001 0.000 0.234 59 R C 2.506 178.562 176.300 -0.406 0.000 1.134 59 R CA 1.916 57.880 56.100 -0.227 0.000 0.952 59 R CB -0.443 29.720 30.300 -0.228 0.000 0.850 59 R HN 0.403 nan 8.270 nan 0.000 0.433 60 C N 0.541 119.414 119.300 -0.713 0.000 2.413 60 C HA -0.122 4.338 4.460 0.001 0.000 0.276 60 C C 2.606 177.050 174.990 -0.909 0.000 1.236 60 C CA 0.707 59.045 59.018 -1.133 0.000 1.735 60 C CB -0.940 25.675 27.740 -1.874 0.000 2.031 60 C HN 0.474 nan 8.230 nan 0.000 0.474 61 L N 0.863 121.789 121.223 -0.495 0.000 1.994 61 L HA -0.145 4.196 4.340 0.001 0.000 0.208 61 L C 2.902 179.781 176.870 0.016 0.000 1.071 61 L CA 1.733 56.505 54.840 -0.114 0.000 0.745 61 L CB -0.876 41.243 42.059 0.100 0.000 0.892 61 L HN 0.339 nan 8.230 nan 0.000 0.431 62 A N -0.457 122.358 122.820 -0.009 0.000 1.865 62 A HA -0.281 4.039 4.320 0.001 0.000 0.217 62 A C 2.216 179.785 177.584 -0.025 0.000 1.191 62 A CA 1.812 53.877 52.037 0.047 0.000 0.623 62 A CB -0.657 18.351 19.000 0.013 0.000 0.826 62 A HN 0.466 nan 8.150 nan 0.000 0.444 63 Q N -0.967 118.752 119.800 -0.134 0.000 2.077 63 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 63 Q C 2.269 178.152 176.000 -0.195 0.000 0.989 63 Q CA 2.256 57.971 55.803 -0.147 0.000 0.853 63 Q CB -0.502 28.122 28.738 -0.191 0.000 0.907 63 Q HN 0.709 nan 8.270 nan 0.000 0.418 64 T N 0.399 114.756 114.554 -0.329 0.000 2.708 64 T HA -0.146 4.204 4.350 0.001 0.000 0.266 64 T C 1.423 175.714 174.700 -0.681 0.000 1.037 64 T CA 1.369 63.117 62.100 -0.586 0.000 1.146 64 T CB -0.382 68.062 68.868 -0.708 0.000 0.865 64 T HN 0.207 nan 8.240 nan 0.000 0.435 65 F N 1.489 121.206 119.950 -0.389 0.000 2.234 65 F HA 0.097 4.625 4.527 0.001 0.000 0.299 65 F C 2.639 178.256 175.800 -0.304 0.000 1.087 65 F CA 0.572 58.288 58.000 -0.474 0.000 1.340 65 F CB -0.529 38.178 39.000 -0.489 0.000 1.031 65 F HN 0.111 nan 8.300 nan 0.000 0.500 66 A N 0.049 122.870 122.820 0.001 0.000 2.125 66 A HA -0.197 4.123 4.320 0.001 0.000 0.219 66 A C 2.220 179.803 177.584 -0.002 0.000 1.156 66 A CA 1.898 53.956 52.037 0.035 0.000 0.671 66 A CB -1.406 17.608 19.000 0.023 0.000 0.794 66 A HN 0.441 nan 8.150 nan 0.000 0.459 67 T N -3.694 110.816 114.554 -0.075 0.000 2.962 67 T HA 0.225 4.575 4.350 0.001 0.000 0.270 67 T C 1.636 176.332 174.700 -0.007 0.000 1.088 67 T CA 1.318 63.399 62.100 -0.032 0.000 1.127 67 T CB -0.640 68.207 68.868 -0.036 0.000 0.883 67 T HN 1.720 nan 8.240 nan 0.000 0.493 68 G N 1.125 109.904 108.800 -0.034 0.000 2.155 68 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 68 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 68 G C 0.540 175.433 174.900 -0.011 0.000 0.983 68 G CA 0.523 45.628 45.100 0.009 0.000 0.676 68 G HN 0.623 nan 8.290 nan 0.000 0.528 69 E N -1.062 119.102 120.200 -0.060 0.000 2.476 69 E HA 0.228 4.579 4.350 0.001 0.000 0.199 69 E C 0.532 177.009 176.600 -0.204 0.000 1.021 69 E CA 0.219 56.614 56.400 -0.008 0.000 0.907 69 E CB 0.787 30.597 29.700 0.183 0.000 0.974 69 E HN 0.337 nan 8.360 nan 0.000 0.489 70 V N 2.590 122.292 119.914 -0.355 0.000 2.247 70 V HA 0.166 4.286 4.120 0.001 0.000 0.262 70 V C -0.245 175.858 176.094 0.016 0.000 1.096 70 V CA -0.374 61.716 62.300 -0.351 0.000 0.895 70 V CB 0.268 31.745 31.823 -0.576 0.000 1.141 70 V HN 0.094 nan 8.190 nan 0.000 0.478 71 S N 1.992 117.737 115.700 0.075 0.000 2.632 71 S HA 1.038 5.509 4.470 0.001 0.000 0.289 71 S C -0.076 174.520 174.600 -0.007 0.000 1.115 71 S CA -0.237 57.889 58.200 -0.124 0.000 0.889 71 S CB 2.746 65.911 63.200 -0.058 0.000 1.116 71 S HN 1.178 nan 8.310 nan 0.000 0.486 72 G N 0.306 108.944 108.800 -0.269 0.000 2.351 72 G HA2 0.314 4.275 3.960 0.001 0.000 0.279 72 G HA3 0.314 4.275 3.960 0.001 0.000 0.279 72 G C -0.401 174.527 174.900 0.047 0.000 1.297 72 G CA -0.308 44.844 45.100 0.086 0.000 0.886 72 G HN 0.739 nan 8.290 nan 0.000 0.493 73 R N -1.003 119.658 120.500 0.269 0.000 2.225 73 R HA 0.331 4.671 4.340 0.001 0.000 0.194 73 R C 0.918 177.402 176.300 0.307 0.000 0.949 73 R CA 1.478 57.699 56.100 0.202 0.000 1.088 73 R CB 0.379 30.748 30.300 0.116 0.000 1.106 73 R HN 0.848 nan 8.270 nan 0.000 0.566 74 T N -1.087 113.661 114.554 0.323 0.000 2.893 74 T HA 0.586 4.937 4.350 0.001 0.000 0.291 74 T C -0.855 173.855 174.700 0.017 0.000 1.028 74 T CA -0.760 61.445 62.100 0.176 0.000 0.995 74 T CB 2.069 70.988 68.868 0.085 0.000 1.051 74 T HN 0.091 nan 8.240 nan 0.000 0.470 75 L N 2.537 123.689 121.223 -0.117 0.000 2.434 75 L HA 0.807 5.148 4.340 0.001 0.000 0.260 75 L C -1.870 174.898 176.870 -0.171 0.000 0.983 75 L CA -1.131 53.517 54.840 -0.321 0.000 0.820 75 L CB 1.853 43.499 42.059 -0.688 0.000 1.361 75 L HN 0.827 nan 8.230 nan 0.000 0.410 76 I N 2.589 123.065 120.570 -0.157 0.000 2.498 76 I HA 0.365 4.535 4.170 0.001 0.000 0.290 76 I C -1.332 174.716 176.117 -0.116 0.000 1.032 76 I CA -0.512 60.723 61.300 -0.108 0.000 1.073 76 I CB 1.987 39.942 38.000 -0.074 0.000 1.251 76 I HN 0.512 nan 8.210 nan 0.000 0.426 77 D N 7.005 127.339 120.400 -0.110 0.000 2.280 77 D HA 0.375 5.015 4.640 0.001 0.000 0.236 77 D C -0.726 175.513 176.300 -0.102 0.000 1.082 77 D CA -0.319 53.610 54.000 -0.119 0.000 0.834 77 D CB 0.997 41.713 40.800 -0.141 0.000 1.100 77 D HN 0.162 nan 8.370 nan 0.000 0.486 78 I N 3.360 123.870 120.570 -0.100 0.000 2.304 78 I HA 0.356 4.527 4.170 0.001 0.000 0.291 78 I C 1.299 177.360 176.117 -0.093 0.000 1.018 78 I CA -0.534 60.711 61.300 -0.092 0.000 1.260 78 I CB 0.448 38.392 38.000 -0.093 0.000 1.390 78 I HN 0.777 nan 8.210 nan 0.000 0.475 79 G N 4.610 113.355 108.800 -0.092 0.000 2.324 79 G HA2 -0.252 3.708 3.960 0.001 0.000 0.292 79 G HA3 -0.252 3.708 3.960 0.001 0.000 0.292 79 G C 0.833 175.687 174.900 -0.076 0.000 1.079 79 G CA 0.422 45.464 45.100 -0.096 0.000 1.026 79 G HN 0.638 nan 8.290 nan 0.000 0.506 80 S N -0.306 115.343 115.700 -0.085 0.000 2.419 80 S HA 0.236 4.706 4.470 0.001 0.000 0.233 80 S C 2.491 177.058 174.600 -0.054 0.000 1.016 80 S CA 1.378 59.521 58.200 -0.095 0.000 0.974 80 S CB -0.375 62.757 63.200 -0.113 0.000 0.786 80 S HN 2.412 nan 8.310 nan 0.000 0.492 81 G N 2.006 110.773 108.800 -0.054 0.000 2.582 81 G HA2 -0.267 3.694 3.960 0.001 0.000 0.288 81 G HA3 -0.267 3.694 3.960 0.001 0.000 0.288 81 G C -2.540 172.380 174.900 0.034 0.000 1.247 81 G CA 0.175 45.259 45.100 -0.026 0.000 0.972 81 G HN 0.385 nan 8.290 nan 0.000 0.557 82 P HA 0.270 nan 4.420 nan 0.000 0.262 82 P C 0.220 177.579 177.300 0.099 0.000 1.651 82 P CA 1.008 64.193 63.100 0.141 0.000 1.119 82 P CB 0.298 32.133 31.700 0.224 0.000 1.552 83 T N -2.991 111.531 114.554 -0.054 0.000 2.912 83 T HA 0.473 4.824 4.350 0.001 0.000 0.288 83 T C 0.708 174.952 174.700 -0.760 0.000 1.030 83 T CA -0.581 61.287 62.100 -0.386 0.000 1.020 83 T CB 2.013 70.732 68.868 -0.248 0.000 1.056 83 T HN -0.152 nan 8.240 nan 0.000 0.480 84 V N 0.158 119.191 119.914 -1.468 0.000 3.562 84 V HA 0.200 4.321 4.120 0.001 0.000 0.270 84 V C 1.908 177.409 176.094 -0.989 0.000 1.418 84 V CA 0.554 62.150 62.300 -1.174 0.000 1.033 84 V CB -1.640 29.340 31.823 -1.403 0.000 0.820 84 V HN 0.952 nan 8.190 nan 0.000 0.441 85 Y N 3.114 122.719 120.300 -1.160 0.000 2.228 85 Y HA -0.251 4.300 4.550 0.001 0.000 0.285 85 Y C 2.403 178.135 175.900 -0.280 0.000 1.178 85 Y CA 2.019 59.774 58.100 -0.574 0.000 1.202 85 Y CB -0.943 37.243 38.460 -0.456 0.000 0.974 85 Y HN 0.447 nan 8.280 nan 0.000 0.527 86 Q N 1.360 120.349 119.800 -1.353 0.000 2.500 86 Q HA -0.076 4.265 4.340 0.001 0.000 0.213 86 Q C 1.285 177.061 176.000 -0.374 0.000 0.974 86 Q CA 1.435 56.726 55.803 -0.853 0.000 0.918 86 Q CB -0.443 27.776 28.738 -0.865 0.000 0.980 86 Q HN 0.749 nan 8.270 nan 0.000 0.505 87 L N -0.233 120.778 121.223 -0.354 0.000 2.766 87 L HA 0.191 4.531 4.340 0.001 0.000 0.242 87 L C 1.981 178.749 176.870 -0.170 0.000 1.136 87 L CA -0.188 54.516 54.840 -0.226 0.000 0.933 87 L CB -0.001 41.928 42.059 -0.217 0.000 1.241 87 L HN 0.043 nan 8.230 nan 0.000 0.522 88 L N -0.276 120.866 121.223 -0.135 0.000 2.012 88 L HA -0.208 4.132 4.340 0.001 0.000 0.210 88 L C 2.463 179.300 176.870 -0.055 0.000 1.073 88 L CA 1.489 56.303 54.840 -0.044 0.000 0.748 88 L CB -0.361 41.724 42.059 0.044 0.000 0.891 88 L HN 0.225 nan 8.230 nan 0.000 0.431 89 S N -0.792 114.856 115.700 -0.087 0.000 2.470 89 S HA 0.051 4.522 4.470 0.001 0.000 0.225 89 S C 2.051 176.362 174.600 -0.482 0.000 1.006 89 S CA 0.729 58.845 58.200 -0.140 0.000 0.934 89 S CB 0.094 63.293 63.200 -0.001 0.000 0.778 89 S HN 0.450 nan 8.310 nan 0.000 0.517 90 A N 1.141 123.572 122.820 -0.650 0.000 1.929 90 A HA -0.123 4.198 4.320 0.001 0.000 0.216 90 A C 2.429 179.830 177.584 -0.304 0.000 1.176 90 A CA 1.424 52.849 52.037 -1.020 0.000 0.628 90 A CB -1.306 17.409 19.000 -0.474 0.000 0.816 90 A HN 0.785 nan 8.150 nan 0.000 0.444 91 C N 0.052 119.256 119.300 -0.159 0.000 2.422 91 C HA 0.001 4.462 4.460 0.001 0.000 0.286 91 C C 2.565 177.526 174.990 -0.048 0.000 1.412 91 C CA 0.862 59.857 59.018 -0.039 0.000 1.786 91 C CB -1.829 25.896 27.740 -0.025 0.000 1.835 91 C HN 0.655 nan 8.230 nan 0.000 0.533 92 S N -0.867 114.757 115.700 -0.125 0.000 2.603 92 S HA 0.059 4.529 4.470 0.001 0.000 0.220 92 S C 0.848 175.180 174.600 -0.446 0.000 0.967 92 S CA 0.593 58.646 58.200 -0.245 0.000 0.920 92 S CB -0.901 62.133 63.200 -0.278 0.000 0.773 92 S HN 0.851 nan 8.310 nan 0.000 0.529 93 H N -0.536 118.408 119.070 -0.211 0.000 2.827 93 H HA 0.472 5.029 4.556 0.001 0.000 0.269 93 H C -0.932 173.921 175.328 -0.793 0.000 1.031 93 H CA -0.177 55.613 56.048 -0.430 0.000 1.202 93 H CB 0.423 29.928 29.762 -0.429 0.000 1.511 93 H HN 0.383 nan 8.280 nan 0.000 0.517 94 F N 0.687 120.653 119.950 0.028 0.000 2.617 94 F HA 0.192 4.720 4.527 0.001 0.000 0.325 94 F C 0.814 176.611 175.800 -0.004 0.000 1.179 94 F CA -0.962 57.053 58.000 0.025 0.000 0.965 94 F CB 1.751 40.773 39.000 0.036 0.000 1.232 94 F HN 0.107 nan 8.300 nan 0.000 0.461 95 E N 0.054 120.328 120.200 0.124 0.000 2.216 95 E HA -0.089 4.261 4.350 0.001 0.000 0.192 95 E C -0.161 176.485 176.600 0.077 0.000 0.988 95 E CA 0.674 57.114 56.400 0.067 0.000 0.834 95 E CB 0.524 30.241 29.700 0.029 0.000 0.772 95 E HN 0.405 nan 8.360 nan 0.000 0.479 96 D N 1.057 121.522 120.400 0.110 0.000 2.440 96 D HA 0.285 4.926 4.640 0.001 0.000 0.239 96 D C -0.929 175.411 176.300 0.067 0.000 1.084 96 D CA -0.518 53.526 54.000 0.074 0.000 0.843 96 D CB 0.971 41.808 40.800 0.062 0.000 1.097 96 D HN 0.060 nan 8.370 nan 0.000 0.531 97 I N 2.283 122.876 120.570 0.038 0.000 2.474 97 I HA 0.251 4.421 4.170 0.001 0.000 0.294 97 I C 0.022 176.133 176.117 -0.011 0.000 1.005 97 I CA -0.652 60.650 61.300 0.004 0.000 1.113 97 I CB 2.306 40.307 38.000 0.001 0.000 1.289 97 I HN 0.136 nan 8.210 nan 0.000 0.436 98 T N 6.959 121.493 114.554 -0.033 0.000 2.792 98 T HA 0.572 4.922 4.350 0.001 0.000 0.280 98 T C -0.183 174.487 174.700 -0.050 0.000 0.990 98 T CA -0.552 61.529 62.100 -0.032 0.000 0.960 98 T CB 1.200 70.050 68.868 -0.031 0.000 0.939 98 T HN 0.376 nan 8.240 nan 0.000 0.439 99 M N 2.823 122.397 119.600 -0.043 0.000 2.537 99 M HA 0.598 5.078 4.480 0.001 0.000 0.324 99 M C 0.232 176.502 176.300 -0.050 0.000 1.187 99 M CA -0.834 54.431 55.300 -0.059 0.000 0.993 99 M CB 2.055 34.620 32.600 -0.058 0.000 1.666 99 M HN 0.701 nan 8.290 nan 0.000 0.461 100 T N -1.638 112.880 114.554 -0.060 0.000 2.903 100 T HA 0.774 5.125 4.350 0.001 0.000 0.299 100 T C -1.496 173.170 174.700 -0.057 0.000 1.093 100 T CA -0.766 61.302 62.100 -0.053 0.000 1.002 100 T CB 2.628 71.464 68.868 -0.053 0.000 1.127 100 T HN 0.732 nan 8.240 nan 0.000 0.488 101 D N -0.571 119.799 120.400 -0.049 0.000 2.648 101 D HA 0.405 5.046 4.640 0.001 0.000 0.244 101 D C -0.113 176.174 176.300 -0.021 0.000 1.244 101 D CA -0.697 53.272 54.000 -0.052 0.000 0.772 101 D CB 1.460 42.215 40.800 -0.075 0.000 1.379 101 D HN 0.391 nan 8.370 nan 0.000 0.428 102 F N 1.575 121.411 119.950 -0.190 0.000 2.146 102 F HA 0.296 4.823 4.527 0.001 0.000 0.298 102 F C 0.163 175.882 175.800 -0.134 0.000 1.096 102 F CA 0.970 58.866 58.000 -0.174 0.000 1.275 102 F CB 0.115 38.966 39.000 -0.248 0.000 1.008 102 F HN 0.268 nan 8.300 nan 0.000 0.480 103 L N 1.032 122.152 121.223 -0.172 0.000 2.326 103 L HA 0.154 4.494 4.340 0.001 0.000 0.278 103 L C 1.495 178.285 176.870 -0.134 0.000 1.092 103 L CA -0.293 54.427 54.840 -0.200 0.000 0.810 103 L CB 1.340 43.331 42.059 -0.112 0.000 1.153 103 L HN 0.037 nan 8.230 nan 0.000 0.439 104 E N 2.647 122.773 120.200 -0.125 0.000 2.058 104 E HA -0.194 4.157 4.350 0.001 0.000 0.194 104 E C 1.622 178.219 176.600 -0.005 0.000 0.997 104 E CA 2.087 58.450 56.400 -0.063 0.000 0.801 104 E CB -0.083 29.584 29.700 -0.056 0.000 0.746 104 E HN 0.524 nan 8.360 nan 0.000 0.450 105 V N -0.127 119.804 119.914 0.028 0.000 2.324 105 V HA -0.331 3.790 4.120 0.001 0.000 0.250 105 V C 1.940 178.095 176.094 0.102 0.000 1.060 105 V CA 2.412 64.762 62.300 0.083 0.000 1.042 105 V CB -1.262 30.642 31.823 0.135 0.000 0.650 105 V HN 0.247 nan 8.190 nan 0.000 0.450 106 N N 0.248 118.998 118.700 0.083 0.000 2.120 106 N HA -0.123 4.618 4.740 0.001 0.000 0.188 106 N C 2.095 177.641 175.510 0.060 0.000 1.024 106 N CA 1.402 54.502 53.050 0.084 0.000 0.852 106 N CB -0.239 38.254 38.487 0.011 0.000 1.003 106 N HN 0.480 nan 8.380 nan 0.000 0.424 107 R N 0.844 121.359 120.500 0.025 0.000 2.120 107 R HA -0.117 4.224 4.340 0.001 0.000 0.234 107 R C 2.036 178.369 176.300 0.055 0.000 1.123 107 R CA 1.135 57.249 56.100 0.024 0.000 0.975 107 R CB -0.126 30.172 30.300 -0.004 0.000 0.866 107 R HN 0.421 nan 8.270 nan 0.000 0.446 108 Q N -0.000 119.838 119.800 0.064 0.000 2.083 108 Q HA -0.177 4.164 4.340 0.001 0.000 0.198 108 Q C 1.912 177.984 176.000 0.118 0.000 0.969 108 Q CA 1.232 57.084 55.803 0.081 0.000 0.838 108 Q CB 0.059 28.841 28.738 0.073 0.000 0.900 108 Q HN 0.152 nan 8.270 nan 0.000 0.436 109 E N 0.828 121.110 120.200 0.137 0.000 2.118 109 E HA -0.168 4.183 4.350 0.001 0.000 0.195 109 E C 1.693 178.426 176.600 0.221 0.000 0.992 109 E CA 0.976 57.486 56.400 0.183 0.000 0.804 109 E CB -0.158 29.657 29.700 0.191 0.000 0.741 109 E HN 0.284 nan 8.360 nan 0.000 0.458 110 L N -0.648 120.680 121.223 0.174 0.000 2.017 110 L HA -0.090 4.250 4.340 0.001 0.000 0.208 110 L C 2.475 179.483 176.870 0.231 0.000 1.073 110 L CA 1.251 56.204 54.840 0.187 0.000 0.745 110 L CB -0.985 41.133 42.059 0.098 0.000 0.894 110 L HN 0.350 nan 8.230 nan 0.000 0.432 111 G N -0.183 108.714 108.800 0.161 0.000 2.529 111 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 111 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 111 G C 1.692 176.689 174.900 0.161 0.000 1.177 111 G CA 0.778 45.960 45.100 0.136 0.000 0.773 111 G HN 0.269 nan 8.290 nan 0.000 0.573 112 R N -1.231 119.378 120.500 0.181 0.000 2.133 112 R HA -0.177 4.163 4.340 0.001 0.000 0.247 112 R C 2.293 178.735 176.300 0.237 0.000 1.151 112 R CA 1.709 57.920 56.100 0.185 0.000 0.971 112 R CB -0.382 30.037 30.300 0.198 0.000 0.866 112 R HN 0.616 nan 8.270 nan 0.000 0.447 113 W N 0.727 122.121 121.300 0.155 0.000 2.494 113 W HA 0.010 4.671 4.660 0.001 0.000 0.286 113 W C 1.549 178.148 176.519 0.133 0.000 1.218 113 W CA 0.658 58.116 57.345 0.190 0.000 1.313 113 W CB -0.087 29.552 29.460 0.299 0.000 1.105 113 W HN -0.068 nan 8.180 nan 0.000 0.561 114 L N 0.554 121.959 121.223 0.302 0.000 2.083 114 L HA -0.220 4.120 4.340 0.001 0.000 0.209 114 L C 2.028 178.845 176.870 -0.088 0.000 1.083 114 L CA 1.078 55.967 54.840 0.082 0.000 0.752 114 L CB -0.706 41.458 42.059 0.174 0.000 0.899 114 L HN -0.009 nan 8.230 nan 0.000 0.433 115 Q N 0.092 119.874 119.800 -0.030 0.000 2.222 115 Q HA 0.051 4.391 4.340 0.001 0.000 0.206 115 Q C -0.102 175.855 176.000 -0.071 0.000 0.877 115 Q CA 0.013 55.791 55.803 -0.041 0.000 0.958 115 Q CB 0.297 29.039 28.738 0.006 0.000 1.075 115 Q HN 0.464 nan 8.270 nan 0.000 0.483 116 E N 0.582 120.696 120.200 -0.144 0.000 2.403 116 E HA -0.238 4.113 4.350 0.001 0.000 0.241 116 E C -0.526 176.051 176.600 -0.039 0.000 1.201 116 E CA 0.547 56.867 56.400 -0.134 0.000 0.721 116 E CB -1.254 28.362 29.700 -0.141 0.000 1.245 116 E HN 0.509 nan 8.360 nan 0.000 0.392 117 E N 0.380 120.584 120.200 0.006 0.000 2.405 117 E HA 0.238 4.589 4.350 0.001 0.000 0.253 117 E C -2.201 174.429 176.600 0.050 0.000 1.257 117 E CA -1.615 54.804 56.400 0.033 0.000 0.960 117 E CB 0.442 30.174 29.700 0.053 0.000 1.077 117 E HN -0.026 nan 8.360 nan 0.000 0.512 118 P HA 0.157 nan 4.420 nan 0.000 0.279 118 P C -0.174 177.170 177.300 0.074 0.000 1.239 118 P CA 0.107 63.239 63.100 0.053 0.000 0.789 118 P CB 0.863 32.588 31.700 0.041 0.000 0.933 119 G N 1.229 110.075 108.800 0.076 0.000 2.147 119 G HA2 -0.096 3.864 3.960 0.001 0.000 0.244 119 G HA3 -0.096 3.864 3.960 0.001 0.000 0.244 119 G C 0.405 175.392 174.900 0.144 0.000 1.005 119 G CA -0.035 45.121 45.100 0.094 0.000 0.713 119 G HN 0.842 nan 8.290 nan 0.000 0.515 120 A N -0.538 122.382 122.820 0.167 0.000 2.386 120 A HA 0.674 4.995 4.320 0.001 0.000 0.248 120 A C 0.225 177.986 177.584 0.296 0.000 1.082 120 A CA -0.268 51.937 52.037 0.280 0.000 0.789 120 A CB 0.457 19.638 19.000 0.302 0.000 1.025 120 A HN 1.239 nan 8.150 nan 0.000 0.490 121 F N 1.540 121.622 119.950 0.220 0.000 2.506 121 F HA 0.244 4.771 4.527 0.001 0.000 0.351 121 F C 0.715 176.543 175.800 0.046 0.000 1.136 121 F CA 0.071 58.073 58.000 0.003 0.000 1.298 121 F CB 0.558 39.441 39.000 -0.194 0.000 1.145 121 F HN 0.626 nan 8.300 nan 0.000 0.593 122 N N 4.991 123.215 118.700 -0.792 0.000 2.500 122 N HA 0.074 4.815 4.740 0.001 0.000 0.236 122 N C -0.508 174.730 175.510 -0.453 0.000 1.022 122 N CA -0.316 52.497 53.050 -0.395 0.000 0.935 122 N CB 0.025 38.288 38.487 -0.373 0.000 1.147 122 N HN 0.661 nan 8.380 nan 0.000 0.512 123 W N 1.721 123.127 121.300 0.177 0.000 3.290 123 W HA 0.081 4.741 4.660 0.001 0.000 0.287 123 W C 2.142 178.799 176.519 0.230 0.000 1.288 123 W CA -0.076 57.384 57.345 0.193 0.000 1.725 123 W CB 0.132 29.563 29.460 -0.048 0.000 1.103 123 W HN 0.636 nan 8.180 nan 0.000 0.670 124 S N 0.177 116.029 115.700 0.254 0.000 2.400 124 S HA -0.269 4.202 4.470 0.001 0.000 0.232 124 S C 1.870 176.366 174.600 -0.173 0.000 1.025 124 S CA 1.186 59.351 58.200 -0.059 0.000 0.993 124 S CB -0.398 62.501 63.200 -0.501 0.000 0.808 124 S HN 0.061 nan 8.310 nan 0.000 0.478 125 M N 0.469 120.021 119.600 -0.079 0.000 2.149 125 M HA -0.037 4.443 4.480 0.001 0.000 0.261 125 M C 1.954 178.257 176.300 0.005 0.000 1.064 125 M CA 1.410 56.653 55.300 -0.096 0.000 1.102 125 M CB -1.702 30.790 32.600 -0.179 0.000 1.369 125 M HN 0.406 nan 8.290 nan 0.000 0.408 126 Y N 0.307 120.688 120.300 0.135 0.000 2.243 126 Y HA -0.074 4.477 4.550 0.001 0.000 0.293 126 Y C 2.740 178.772 175.900 0.221 0.000 1.124 126 Y CA 1.403 59.630 58.100 0.213 0.000 1.159 126 Y CB -0.745 37.926 38.460 0.351 0.000 1.008 126 Y HN 0.234 nan 8.280 nan 0.000 0.527 127 S N 0.046 115.975 115.700 0.383 0.000 2.359 127 S HA -0.277 4.193 4.470 0.001 0.000 0.224 127 S C 1.884 176.655 174.600 0.286 0.000 1.035 127 S CA 1.634 60.041 58.200 0.346 0.000 1.018 127 S CB -0.513 62.968 63.200 0.468 0.000 0.876 127 S HN 0.512 nan 8.310 nan 0.000 0.448 128 Q N 0.203 120.101 119.800 0.164 0.000 2.096 128 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 128 Q C 2.095 178.145 176.000 0.083 0.000 0.982 128 Q CA 1.452 57.312 55.803 0.095 0.000 0.850 128 Q CB -0.264 28.402 28.738 -0.120 0.000 0.901 128 Q HN 0.651 nan 8.270 nan 0.000 0.422 129 H N -0.678 118.413 119.070 0.034 0.000 2.395 129 H HA 0.017 4.574 4.556 0.001 0.000 0.299 129 H C 2.055 177.421 175.328 0.064 0.000 1.070 129 H CA 1.011 57.074 56.048 0.025 0.000 1.356 129 H CB 0.202 29.948 29.762 -0.027 0.000 1.401 129 H HN 0.320 nan 8.280 nan 0.000 0.524 130 A N 0.472 123.415 122.820 0.205 0.000 1.902 130 A HA -0.168 4.153 4.320 0.001 0.000 0.217 130 A C 2.746 180.392 177.584 0.104 0.000 1.181 130 A CA 1.429 53.556 52.037 0.150 0.000 0.623 130 A CB -1.028 18.068 19.000 0.159 0.000 0.818 130 A HN 0.469 nan 8.150 nan 0.000 0.443 131 C N -1.418 117.952 119.300 0.116 0.000 2.432 131 C HA -0.053 4.408 4.460 0.001 0.000 0.277 131 C C 2.486 177.502 174.990 0.042 0.000 1.249 131 C CA 0.969 60.041 59.018 0.091 0.000 1.725 131 C CB -1.452 26.372 27.740 0.139 0.000 2.028 131 C HN 0.596 nan 8.230 nan 0.000 0.477 132 L N 0.866 122.090 121.223 0.002 0.000 1.971 132 L HA -0.163 4.178 4.340 0.001 0.000 0.215 132 L C 2.289 179.146 176.870 -0.022 0.000 1.072 132 L CA 1.903 56.711 54.840 -0.054 0.000 0.758 132 L CB -0.846 41.094 42.059 -0.198 0.000 0.889 132 L HN 0.329 nan 8.230 nan 0.000 0.433 133 I N -1.078 119.493 120.570 0.001 0.000 2.179 133 I HA -0.305 3.865 4.170 0.001 0.000 0.242 133 I C 2.360 178.488 176.117 0.018 0.000 1.088 133 I CA 1.340 62.651 61.300 0.017 0.000 1.357 133 I CB -0.345 37.679 38.000 0.040 0.000 1.051 133 I HN 0.360 nan 8.210 nan 0.000 0.409 134 E N 0.619 120.837 120.200 0.030 0.000 2.153 134 E HA -0.125 4.225 4.350 0.001 0.000 0.194 134 E C 1.309 177.923 176.600 0.023 0.000 0.988 134 E CA 0.750 57.169 56.400 0.032 0.000 0.811 134 E CB -0.169 29.557 29.700 0.042 0.000 0.746 134 E HN 0.623 nan 8.360 nan 0.000 0.466 135 G N 1.513 110.324 108.800 0.017 0.000 2.295 135 G HA2 -0.322 3.639 3.960 0.001 0.000 0.287 135 G HA3 -0.322 3.639 3.960 0.001 0.000 0.287 135 G C 0.325 175.231 174.900 0.011 0.000 1.055 135 G CA 0.770 45.877 45.100 0.011 0.000 0.922 135 G HN 0.243 nan 8.290 nan 0.000 0.503 136 K N -0.384 120.023 120.400 0.012 0.000 2.414 136 K HA 0.442 4.762 4.320 0.001 0.000 0.204 136 K C 1.727 178.329 176.600 0.004 0.000 1.026 136 K CA 0.087 56.377 56.287 0.005 0.000 1.108 136 K CB 0.698 33.198 32.500 -0.000 0.000 0.855 136 K HN 1.247 nan 8.250 nan 0.000 0.517 137 G N 2.416 111.222 108.800 0.009 0.000 2.225 137 G HA2 -0.339 3.622 3.960 0.001 0.000 0.267 137 G HA3 -0.339 3.622 3.960 0.001 0.000 0.267 137 G C -0.234 174.673 174.900 0.011 0.000 1.024 137 G CA 0.433 45.539 45.100 0.010 0.000 0.784 137 G HN 0.484 nan 8.290 nan 0.000 0.507 138 E N 0.030 120.241 120.200 0.018 0.000 2.313 138 E HA 0.421 4.771 4.350 0.001 0.000 0.276 138 E C 1.365 177.988 176.600 0.038 0.000 1.031 138 E CA -0.374 56.036 56.400 0.017 0.000 0.857 138 E CB 0.424 30.135 29.700 0.019 0.000 1.040 138 E HN 0.646 nan 8.360 nan 0.000 0.408 139 C N 5.382 124.683 119.300 0.000 0.000 2.605 139 C HA 0.283 4.744 4.460 0.001 0.000 0.404 139 C C 1.842 176.827 174.990 -0.009 0.000 1.284 139 C CA -0.793 58.211 59.018 -0.024 0.000 2.199 139 C CB -0.426 27.229 27.740 -0.142 0.000 2.647 139 C HN 1.051 nan 8.230 nan 0.000 0.604 140 W N 1.690 123.019 121.300 0.048 0.000 2.392 140 W HA -0.071 4.589 4.660 0.001 0.000 0.279 140 W C 1.365 177.936 176.519 0.087 0.000 1.225 140 W CA 1.198 58.590 57.345 0.080 0.000 1.233 140 W CB -1.181 28.342 29.460 0.105 0.000 1.122 140 W HN 0.768 nan 8.180 nan 0.000 0.561 141 Q N 1.174 120.580 119.800 -0.656 0.000 2.170 141 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 141 Q C 1.695 177.583 176.000 -0.187 0.000 0.976 141 Q CA 2.225 57.705 55.803 -0.539 0.000 0.858 141 Q CB -0.489 27.815 28.738 -0.724 0.000 0.907 141 Q HN 0.155 nan 8.270 nan 0.000 0.433 142 D N -0.117 120.199 120.400 -0.140 0.000 2.123 142 D HA -0.115 4.525 4.640 0.001 0.000 0.200 142 D C 1.653 177.952 176.300 -0.002 0.000 0.976 142 D CA 0.927 54.885 54.000 -0.069 0.000 0.831 142 D CB -0.091 40.670 40.800 -0.065 0.000 0.974 142 D HN 0.035 nan 8.370 nan 0.000 0.469 143 K N 1.408 121.838 120.400 0.050 0.000 2.020 143 K HA -0.181 4.139 4.320 0.001 0.000 0.212 143 K C 1.776 178.465 176.600 0.149 0.000 1.050 143 K CA 1.516 57.866 56.287 0.105 0.000 0.929 143 K CB -0.151 32.452 32.500 0.172 0.000 0.714 143 K HN 0.120 nan 8.250 nan 0.000 0.443 144 E N -0.354 119.973 120.200 0.211 0.000 2.106 144 E HA -0.165 4.186 4.350 0.001 0.000 0.192 144 E C 2.275 178.948 176.600 0.122 0.000 0.984 144 E CA 0.784 57.355 56.400 0.284 0.000 0.806 144 E CB -0.111 29.808 29.700 0.364 0.000 0.750 144 E HN 0.273 nan 8.360 nan 0.000 0.458 145 R N 1.091 121.611 120.500 0.033 0.000 2.083 145 R HA -0.231 4.110 4.340 0.001 0.000 0.237 145 R C 2.461 178.764 176.300 0.004 0.000 1.137 145 R CA 1.979 58.068 56.100 -0.019 0.000 0.951 145 R CB -0.118 30.155 30.300 -0.046 0.000 0.851 145 R HN 0.157 nan 8.270 nan 0.000 0.434 146 Q N 0.226 120.037 119.800 0.018 0.000 2.050 146 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 146 Q C 2.125 178.147 176.000 0.037 0.000 0.980 146 Q CA 1.608 57.418 55.803 0.013 0.000 0.840 146 Q CB -0.175 28.562 28.738 -0.001 0.000 0.898 146 Q HN 0.299 nan 8.270 nan 0.000 0.424 147 L N 1.111 122.381 121.223 0.079 0.000 1.989 147 L HA -0.204 4.137 4.340 0.001 0.000 0.211 147 L C 2.300 179.243 176.870 0.122 0.000 1.071 147 L CA 1.944 56.850 54.840 0.110 0.000 0.749 147 L CB -0.549 41.626 42.059 0.192 0.000 0.890 147 L HN 0.171 nan 8.230 nan 0.000 0.431 148 R N -0.776 119.799 120.500 0.125 0.000 2.105 148 R HA -0.160 4.181 4.340 0.001 0.000 0.239 148 R C 2.155 178.474 176.300 0.031 0.000 1.135 148 R CA 1.326 57.464 56.100 0.064 0.000 0.967 148 R CB -0.580 29.678 30.300 -0.071 0.000 0.861 148 R HN 0.578 nan 8.270 nan 0.000 0.442 149 A N 0.889 123.721 122.820 0.018 0.000 1.897 149 A HA -0.091 4.230 4.320 0.001 0.000 0.215 149 A C 1.985 179.580 177.584 0.017 0.000 1.181 149 A CA 0.873 52.915 52.037 0.007 0.000 0.620 149 A CB -0.168 18.830 19.000 -0.003 0.000 0.821 149 A HN 0.187 nan 8.150 nan 0.000 0.443 150 R N -0.566 119.950 120.500 0.027 0.000 2.193 150 R HA 0.078 4.418 4.340 0.001 0.000 0.213 150 R C -0.181 176.139 176.300 0.034 0.000 1.055 150 R CA 0.229 56.347 56.100 0.031 0.000 0.995 150 R CB -0.180 30.141 30.300 0.034 0.000 0.893 150 R HN 0.290 nan 8.270 nan 0.000 0.459 151 V N 3.199 123.136 119.914 0.039 0.000 2.397 151 V HA -0.015 4.106 4.120 0.001 0.000 0.262 151 V C 0.927 177.038 176.094 0.028 0.000 1.047 151 V CA 0.443 62.763 62.300 0.034 0.000 1.003 151 V CB 1.016 32.871 31.823 0.053 0.000 1.037 151 V HN 0.134 nan 8.190 nan 0.000 0.480 152 K N 4.760 125.172 120.400 0.020 0.000 2.166 152 K HA 0.121 4.441 4.320 0.001 0.000 0.201 152 K C 0.802 177.410 176.600 0.013 0.000 1.052 152 K CA 0.831 57.128 56.287 0.016 0.000 0.969 152 K CB 0.151 32.660 32.500 0.014 0.000 0.761 152 K HN 0.781 nan 8.250 nan 0.000 0.459 153 R N -0.835 119.671 120.500 0.010 0.000 2.643 153 R HA 0.464 4.805 4.340 0.001 0.000 0.269 153 R C -1.404 174.897 176.300 0.002 0.000 1.037 153 R CA -0.679 55.425 56.100 0.006 0.000 0.894 153 R CB 1.312 31.613 30.300 0.001 0.000 1.238 153 R HN -0.253 nan 8.270 nan 0.000 0.459 154 V N 4.097 124.013 119.914 0.003 0.000 2.350 154 V HA 0.423 4.544 4.120 0.001 0.000 0.285 154 V C -0.197 175.890 176.094 -0.012 0.000 1.014 154 V CA -0.616 61.682 62.300 -0.003 0.000 0.831 154 V CB 1.206 33.035 31.823 0.010 0.000 1.000 154 V HN 0.544 nan 8.190 nan 0.000 0.433 155 L N 6.374 127.584 121.223 -0.021 0.000 2.333 155 L HA 0.638 4.979 4.340 0.001 0.000 0.269 155 L C -2.545 174.304 176.870 -0.034 0.000 1.010 155 L CA -2.182 52.643 54.840 -0.025 0.000 0.818 155 L CB 2.372 44.417 42.059 -0.023 0.000 1.306 155 L HN 0.354 nan 8.230 nan 0.000 0.430 156 P HA 0.350 nan 4.420 nan 0.000 0.272 156 P C -1.016 176.270 177.300 -0.024 0.000 1.223 156 P CA -0.033 63.037 63.100 -0.051 0.000 0.784 156 P CB 1.059 32.718 31.700 -0.069 0.000 0.923 157 I N 0.984 121.559 120.570 0.008 0.000 2.908 157 I HA 0.440 4.610 4.170 0.001 0.000 0.300 157 I C -1.960 174.229 176.117 0.120 0.000 1.385 157 I CA -0.610 60.706 61.300 0.027 0.000 1.004 157 I CB 2.558 40.550 38.000 -0.014 0.000 1.309 157 I HN 0.186 nan 8.210 nan 0.000 0.449 158 D N 5.188 125.624 120.400 0.059 0.000 2.375 158 D HA 0.194 4.834 4.640 0.001 0.000 0.241 158 D C 0.576 176.809 176.300 -0.112 0.000 1.361 158 D CA -0.371 53.639 54.000 0.016 0.000 0.995 158 D CB 1.796 42.683 40.800 0.144 0.000 1.312 158 D HN 0.363 nan 8.370 nan 0.000 0.576 159 V N 2.327 122.103 119.914 -0.230 0.000 3.026 159 V HA -0.119 4.001 4.120 0.001 0.000 0.265 159 V C 1.538 177.570 176.094 -0.102 0.000 1.121 159 V CA 1.189 63.377 62.300 -0.186 0.000 1.142 159 V CB -0.809 30.875 31.823 -0.233 0.000 0.730 159 V HN 0.520 nan 8.190 nan 0.000 0.503 160 H N 0.028 119.075 119.070 -0.037 0.000 2.462 160 H HA 0.140 4.697 4.556 0.001 0.000 0.292 160 H C 0.969 176.136 175.328 -0.269 0.000 1.049 160 H CA 0.835 56.870 56.048 -0.022 0.000 1.334 160 H CB -0.050 29.685 29.762 -0.046 0.000 1.404 160 H HN 0.528 nan 8.280 nan 0.000 0.544 161 Q N 0.969 120.660 119.800 -0.181 0.000 2.327 161 Q HA 0.072 4.413 4.340 0.001 0.000 0.254 161 Q C -1.575 174.087 176.000 -0.563 0.000 0.952 161 Q CA -1.852 53.780 55.803 -0.285 0.000 0.884 161 Q CB 0.666 29.332 28.738 -0.120 0.000 1.224 161 Q HN 0.137 nan 8.270 nan 0.000 0.422 162 P HA -0.135 nan 4.420 nan 0.000 0.216 162 P C -0.218 177.008 177.300 -0.123 0.000 1.150 162 P CA 1.398 64.304 63.100 -0.323 0.000 0.837 162 P CB 0.401 32.026 31.700 -0.126 0.000 0.786 163 Q N -0.812 118.926 119.800 -0.104 0.000 2.509 163 Q HA 0.173 4.513 4.340 0.001 0.000 0.236 163 Q C -1.890 174.071 176.000 -0.064 0.000 1.073 163 Q CA -1.798 53.971 55.803 -0.056 0.000 0.867 163 Q CB 0.946 29.663 28.738 -0.036 0.000 1.181 163 Q HN 0.144 nan 8.270 nan 0.000 0.526 164 P HA -0.149 nan 4.420 nan 0.000 0.222 164 P C 0.570 177.849 177.300 -0.034 0.000 1.147 164 P CA 1.106 64.171 63.100 -0.058 0.000 0.790 164 P CB 0.352 32.026 31.700 -0.043 0.000 0.780 165 L N -2.906 118.300 121.223 -0.028 0.000 2.585 165 L HA 0.313 4.653 4.340 0.001 0.000 0.226 165 L C 1.136 177.995 176.870 -0.018 0.000 1.113 165 L CA 0.160 54.988 54.840 -0.021 0.000 0.876 165 L CB -0.504 41.542 42.059 -0.020 0.000 1.072 165 L HN 0.103 nan 8.230 nan 0.000 0.468 166 G N -0.571 108.216 108.800 -0.021 0.000 2.660 166 G HA2 -0.185 3.776 3.960 0.001 0.000 0.247 166 G HA3 -0.185 3.776 3.960 0.001 0.000 0.247 166 G C 0.480 175.371 174.900 -0.016 0.000 1.328 166 G CA -0.234 44.856 45.100 -0.017 0.000 0.884 166 G HN 0.161 nan 8.290 nan 0.000 0.531 167 A N -0.336 122.476 122.820 -0.013 0.000 1.848 167 A HA 0.444 4.765 4.320 0.001 0.000 0.211 167 A C 2.153 179.732 177.584 -0.009 0.000 1.225 167 A CA 2.801 54.832 52.037 -0.011 0.000 0.637 167 A CB -0.906 18.088 19.000 -0.009 0.000 0.867 167 A HN 2.493 nan 8.150 nan 0.000 0.463 168 G N 0.477 109.272 108.800 -0.008 0.000 3.963 168 G HA2 0.454 4.415 3.960 0.001 0.000 0.315 168 G HA3 0.454 4.415 3.960 0.001 0.000 0.315 168 G C 0.095 174.991 174.900 -0.007 0.000 1.254 168 G CA 0.507 45.604 45.100 -0.006 0.000 1.395 168 G HN 0.791 nan 8.290 nan 0.000 0.538 169 S N 1.761 117.456 115.700 -0.008 0.000 2.580 169 S HA 0.351 4.821 4.470 0.001 0.000 0.274 169 S C -1.119 173.478 174.600 -0.006 0.000 1.329 169 S CA -0.957 57.237 58.200 -0.009 0.000 1.036 169 S CB 1.892 65.086 63.200 -0.011 0.000 0.919 169 S HN 0.117 nan 8.310 nan 0.000 0.515 170 P HA 0.100 nan 4.420 nan 0.000 0.223 170 P C 0.214 177.512 177.300 -0.002 0.000 1.144 170 P CA 0.961 64.059 63.100 -0.003 0.000 0.783 170 P CB -0.231 31.466 31.700 -0.004 0.000 0.771 171 A N 0.944 123.762 122.820 -0.005 0.000 2.409 171 A HA 0.376 4.696 4.320 0.001 0.000 0.262 171 A C -2.195 175.389 177.584 -0.000 0.000 1.113 171 A CA -1.237 50.798 52.037 -0.004 0.000 0.790 171 A CB -0.615 18.378 19.000 -0.011 0.000 1.046 171 A HN 0.010 nan 8.150 nan 0.000 0.496 172 P HA 0.292 nan 4.420 nan 0.000 0.269 172 P C -0.921 176.385 177.300 0.010 0.000 1.252 172 P CA 0.512 63.618 63.100 0.011 0.000 0.780 172 P CB 0.213 31.925 31.700 0.021 0.000 0.829 173 L N 5.835 127.062 121.223 0.008 0.000 2.342 173 L HA 0.592 4.933 4.340 0.001 0.000 0.271 173 L C -1.784 175.093 176.870 0.010 0.000 1.008 173 L CA -2.062 52.782 54.840 0.007 0.000 0.818 173 L CB 1.334 43.393 42.059 0.001 0.000 1.296 173 L HN 0.246 nan 8.230 nan 0.000 0.427 174 P HA 0.431 nan 4.420 nan 0.000 0.281 174 P C -0.849 176.463 177.300 0.021 0.000 1.249 174 P CA -0.547 62.560 63.100 0.011 0.000 0.810 174 P CB 1.021 32.726 31.700 0.008 0.000 1.008 175 A N 1.263 124.092 122.820 0.014 0.000 2.366 175 A HA 0.134 4.454 4.320 0.001 0.000 0.249 175 A C 0.856 178.467 177.584 0.045 0.000 1.084 175 A CA -0.215 51.831 52.037 0.015 0.000 0.794 175 A CB -0.042 18.945 19.000 -0.022 0.000 1.034 175 A HN 0.595 nan 8.150 nan 0.000 0.491 176 D N -0.046 120.403 120.400 0.082 0.000 2.347 176 D HA 0.336 4.977 4.640 0.001 0.000 0.213 176 D C 0.507 176.900 176.300 0.154 0.000 0.985 176 D CA 1.662 55.763 54.000 0.168 0.000 0.879 176 D CB 0.267 41.262 40.800 0.324 0.000 0.919 176 D HN 0.745 nan 8.370 nan 0.000 0.526 177 A N -0.161 122.654 122.820 -0.008 0.000 2.586 177 A HA 0.634 4.955 4.320 0.001 0.000 0.291 177 A C -1.819 175.687 177.584 -0.131 0.000 1.062 177 A CA -0.637 51.367 52.037 -0.056 0.000 0.666 177 A CB 0.890 19.776 19.000 -0.190 0.000 1.281 177 A HN 0.035 nan 8.150 nan 0.000 0.421 178 L N 0.479 121.654 121.223 -0.079 0.000 2.409 178 L HA 0.763 5.103 4.340 0.001 0.000 0.262 178 L C -1.029 175.781 176.870 -0.101 0.000 0.992 178 L CA -1.067 53.719 54.840 -0.091 0.000 0.817 178 L CB 2.255 44.289 42.059 -0.041 0.000 1.350 178 L HN 0.537 nan 8.230 nan 0.000 0.411 179 V N 0.896 120.742 119.914 -0.113 0.000 2.823 179 V HA 0.748 4.869 4.120 0.001 0.000 0.312 179 V C -0.540 175.482 176.094 -0.119 0.000 1.072 179 V CA -0.506 61.728 62.300 -0.111 0.000 0.937 179 V CB 2.094 33.856 31.823 -0.101 0.000 1.013 179 V HN 0.780 nan 8.190 nan 0.000 0.430 180 S N 2.609 118.232 115.700 -0.128 0.000 2.584 180 S HA 0.797 5.268 4.470 0.001 0.000 0.280 180 S C -1.111 173.407 174.600 -0.136 0.000 1.162 180 S CA 0.142 58.271 58.200 -0.119 0.000 0.951 180 S CB 1.474 64.608 63.200 -0.109 0.000 1.108 180 S HN 1.554 nan 8.310 nan 0.000 0.464 181 A N 3.184 125.947 122.820 -0.096 0.000 2.335 181 A HA 0.802 5.123 4.320 0.001 0.000 0.304 181 A C -0.067 177.548 177.584 0.050 0.000 1.118 181 A CA -0.620 51.336 52.037 -0.134 0.000 0.757 181 A CB -0.214 18.806 19.000 0.034 0.000 1.188 181 A HN 1.629 nan 8.150 nan 0.000 0.460 182 F N 0.314 120.281 119.950 0.028 0.000 3.093 182 F HA -0.311 4.217 4.527 0.001 0.000 0.287 182 F C 1.535 177.370 175.800 0.059 0.000 0.882 182 F CA 0.841 58.877 58.000 0.059 0.000 1.063 182 F CB -1.782 37.279 39.000 0.101 0.000 1.097 182 F HN 0.704 nan 8.300 nan 0.000 0.604 183 C N 0.019 119.392 119.300 0.121 0.000 3.082 183 C HA 0.138 4.599 4.460 0.001 0.000 0.281 183 C C 2.620 177.648 174.990 0.065 0.000 1.450 183 C CA 0.917 59.966 59.018 0.052 0.000 1.688 183 C CB -1.079 26.636 27.740 -0.042 0.000 2.049 183 C HN 0.493 nan 8.230 nan 0.000 0.641 184 L N 2.277 123.515 121.223 0.024 0.000 1.963 184 L HA -0.188 4.153 4.340 0.001 0.000 0.220 184 L C 2.860 179.893 176.870 0.271 0.000 1.076 184 L CA 2.605 57.438 54.840 -0.011 0.000 0.772 184 L CB -1.366 40.498 42.059 -0.325 0.000 0.892 184 L HN 0.611 nan 8.230 nan 0.000 0.435 185 E N 1.195 121.710 120.200 0.526 0.000 2.267 185 E HA -0.229 4.121 4.350 0.001 0.000 0.197 185 E C 1.789 178.610 176.600 0.369 0.000 0.998 185 E CA 1.654 58.368 56.400 0.523 0.000 0.830 185 E CB -0.147 29.795 29.700 0.403 0.000 0.751 185 E HN 0.503 nan 8.360 nan 0.000 0.491 186 A N 1.234 124.261 122.820 0.345 0.000 2.238 186 A HA 0.174 4.495 4.320 0.001 0.000 0.210 186 A C 1.943 179.778 177.584 0.418 0.000 1.179 186 A CA 0.563 52.851 52.037 0.417 0.000 0.827 186 A CB 0.145 19.416 19.000 0.451 0.000 0.856 186 A HN 0.270 nan 8.150 nan 0.000 0.488 187 V N -3.946 116.123 119.914 0.259 0.000 3.276 187 V HA 0.429 4.549 4.120 0.001 0.000 0.319 187 V C 0.040 176.310 176.094 0.294 0.000 1.427 187 V CA 0.027 62.445 62.300 0.197 0.000 1.102 187 V CB -0.129 31.625 31.823 -0.115 0.000 1.020 187 V HN 0.116 nan 8.190 nan 0.000 0.456 188 S N 2.866 118.743 115.700 0.294 0.000 2.605 188 S HA 0.554 5.025 4.470 0.001 0.000 0.308 188 S C -1.755 172.978 174.600 0.222 0.000 1.113 188 S CA -0.657 57.716 58.200 0.289 0.000 1.049 188 S CB 2.346 65.754 63.200 0.347 0.000 1.001 188 S HN 0.329 nan 8.310 nan 0.000 0.480 189 P HA -0.045 nan 4.420 nan 0.000 0.218 189 P C -0.157 177.206 177.300 0.104 0.000 1.149 189 P CA 1.309 64.476 63.100 0.112 0.000 0.817 189 P CB -0.139 31.601 31.700 0.066 0.000 0.785 190 D N -3.579 116.889 120.400 0.113 0.000 2.692 190 D HA 0.054 4.694 4.640 0.001 0.000 0.290 190 D C 0.840 177.206 176.300 0.110 0.000 1.281 190 D CA -0.854 53.197 54.000 0.087 0.000 0.804 190 D CB -0.086 40.750 40.800 0.059 0.000 1.331 190 D HN -0.332 nan 8.370 nan 0.000 0.432 191 L N 0.173 121.431 121.223 0.059 0.000 2.043 191 L HA -0.156 4.185 4.340 0.001 0.000 0.212 191 L C 2.068 179.022 176.870 0.140 0.000 1.075 191 L CA 2.779 57.651 54.840 0.053 0.000 0.752 191 L CB -1.276 40.778 42.059 -0.008 0.000 0.891 191 L HN 0.745 nan 8.230 nan 0.000 0.432 192 A N -1.812 121.067 122.820 0.098 0.000 1.929 192 A HA -0.165 4.156 4.320 0.001 0.000 0.216 192 A C 2.502 180.145 177.584 0.098 0.000 1.176 192 A CA 1.511 53.599 52.037 0.085 0.000 0.628 192 A CB -0.599 18.431 19.000 0.049 0.000 0.816 192 A HN 0.464 nan 8.150 nan 0.000 0.444 193 S N -1.450 114.319 115.700 0.115 0.000 2.399 193 S HA -0.159 4.311 4.470 0.001 0.000 0.231 193 S C 1.696 176.398 174.600 0.170 0.000 1.022 193 S CA 1.558 59.835 58.200 0.128 0.000 0.983 193 S CB -0.528 62.744 63.200 0.121 0.000 0.803 193 S HN 0.581 nan 8.310 nan 0.000 0.480 194 F N 2.014 121.993 119.950 0.049 0.000 2.146 194 F HA -0.030 4.498 4.527 0.001 0.000 0.298 194 F C 2.422 178.221 175.800 -0.002 0.000 1.096 194 F CA 1.944 59.967 58.000 0.038 0.000 1.275 194 F CB -0.598 38.422 39.000 0.034 0.000 1.008 194 F HN 0.260 nan 8.300 nan 0.000 0.480 195 Q N 0.708 120.633 119.800 0.207 0.000 2.170 195 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 195 Q C 2.183 178.124 176.000 -0.099 0.000 0.976 195 Q CA 1.725 57.571 55.803 0.072 0.000 0.858 195 Q CB -0.212 28.585 28.738 0.098 0.000 0.907 195 Q HN 0.391 nan 8.270 nan 0.000 0.433 196 R N -0.473 119.952 120.500 -0.125 0.000 2.062 196 R HA 0.038 4.378 4.340 0.001 0.000 0.229 196 R C 2.364 178.311 176.300 -0.588 0.000 1.128 196 R CA 0.956 56.860 56.100 -0.327 0.000 0.960 196 R CB -0.598 29.579 30.300 -0.205 0.000 0.855 196 R HN 0.340 nan 8.270 nan 0.000 0.432 197 A N 1.731 124.381 122.820 -0.282 0.000 1.903 197 A HA -0.232 4.089 4.320 0.001 0.000 0.219 197 A C 2.109 179.543 177.584 -0.250 0.000 1.191 197 A CA 1.540 53.468 52.037 -0.181 0.000 0.638 197 A CB -0.658 18.237 19.000 -0.175 0.000 0.823 197 A HN 0.251 nan 8.150 nan 0.000 0.451 198 L N 0.067 121.094 121.223 -0.325 0.000 2.042 198 L HA -0.180 4.161 4.340 0.001 0.000 0.210 198 L C 1.696 178.498 176.870 -0.113 0.000 1.076 198 L CA 2.608 57.312 54.840 -0.227 0.000 0.749 198 L CB -0.811 41.113 42.059 -0.224 0.000 0.893 198 L HN 0.372 nan 8.230 nan 0.000 0.432 199 D N -1.184 119.107 120.400 -0.181 0.000 2.123 199 D HA -0.204 4.436 4.640 0.001 0.000 0.196 199 D C 2.006 178.256 176.300 -0.083 0.000 0.992 199 D CA 1.850 55.761 54.000 -0.147 0.000 0.833 199 D CB -0.277 40.398 40.800 -0.209 0.000 0.954 199 D HN 0.590 nan 8.370 nan 0.000 0.455 200 H N 0.414 119.463 119.070 -0.035 0.000 2.290 200 H HA -0.068 4.489 4.556 0.001 0.000 0.298 200 H C 2.404 177.708 175.328 -0.039 0.000 1.087 200 H CA 1.300 57.326 56.048 -0.036 0.000 1.291 200 H CB -0.192 29.545 29.762 -0.042 0.000 1.369 200 H HN 0.231 nan 8.280 nan 0.000 0.492 201 I N -0.988 119.624 120.570 0.071 0.000 2.493 201 I HA -0.135 4.035 4.170 0.001 0.000 0.254 201 I C 1.740 177.878 176.117 0.035 0.000 1.160 201 I CA 1.416 62.730 61.300 0.024 0.000 1.445 201 I CB -0.351 37.635 38.000 -0.023 0.000 1.086 201 I HN 0.034 nan 8.210 nan 0.000 0.433 202 T N 1.142 115.726 114.554 0.050 0.000 2.929 202 T HA -0.145 4.205 4.350 0.001 0.000 0.271 202 T C 1.902 176.600 174.700 -0.005 0.000 1.085 202 T CA 2.027 64.160 62.100 0.056 0.000 1.125 202 T CB -0.648 68.231 68.868 0.018 0.000 0.874 202 T HN 0.745 nan 8.240 nan 0.000 0.494 203 T N 0.471 115.028 114.554 0.005 0.000 3.035 203 T HA 0.100 4.451 4.350 0.001 0.000 0.268 203 T C 1.747 176.445 174.700 -0.004 0.000 1.109 203 T CA 0.489 62.586 62.100 -0.004 0.000 1.119 203 T CB -0.540 68.337 68.868 0.014 0.000 0.900 203 T HN 0.352 nan 8.240 nan 0.000 0.503 204 L N -0.054 121.172 121.223 0.004 0.000 2.554 204 L HA 0.382 4.722 4.340 0.001 0.000 0.226 204 L C 0.605 177.476 176.870 0.002 0.000 1.137 204 L CA -0.094 54.746 54.840 -0.000 0.000 0.863 204 L CB -0.225 41.831 42.059 -0.004 0.000 0.985 204 L HN 0.253 nan 8.230 nan 0.000 0.451 205 L N 1.071 122.297 121.223 0.005 0.000 2.280 205 L HA 0.318 4.658 4.340 0.001 0.000 0.287 205 L C 0.534 177.400 176.870 -0.007 0.000 1.023 205 L CA -0.471 54.377 54.840 0.013 0.000 0.819 205 L CB 0.780 42.870 42.059 0.050 0.000 1.212 205 L HN 0.088 nan 8.230 nan 0.000 0.420 206 R N 6.082 126.586 120.500 0.006 0.000 2.566 206 R HA 0.080 4.421 4.340 0.001 0.000 0.273 206 R C -2.292 173.996 176.300 -0.020 0.000 0.981 206 R CA -0.778 55.322 56.100 0.001 0.000 1.091 206 R CB 0.071 30.386 30.300 0.025 0.000 0.924 206 R HN 0.466 nan 8.270 nan 0.000 0.411 207 P HA 0.040 nan 4.420 nan 0.000 0.265 207 P C 0.264 177.534 177.300 -0.050 0.000 1.193 207 P CA 1.084 64.147 63.100 -0.061 0.000 0.765 207 P CB 0.695 32.363 31.700 -0.054 0.000 0.823 208 G N 1.537 110.289 108.800 -0.080 0.000 2.176 208 G HA2 -0.174 3.786 3.960 0.001 0.000 0.253 208 G HA3 -0.174 3.786 3.960 0.001 0.000 0.253 208 G C 0.651 175.469 174.900 -0.136 0.000 0.979 208 G CA -0.098 44.950 45.100 -0.087 0.000 0.641 208 G HN 0.889 nan 8.290 nan 0.000 0.530 209 G N -0.891 107.858 108.800 -0.085 0.000 2.651 209 G HA2 0.522 4.483 3.960 0.001 0.000 0.260 209 G HA3 0.522 4.483 3.960 0.001 0.000 0.260 209 G C -0.415 174.405 174.900 -0.133 0.000 1.216 209 G CA -0.310 44.774 45.100 -0.026 0.000 0.913 209 G HN 0.445 nan 8.290 nan 0.000 0.535 210 H N -0.779 118.394 119.070 0.172 0.000 2.538 210 H HA 0.395 4.952 4.556 0.001 0.000 0.353 210 H C -0.990 174.408 175.328 0.117 0.000 1.109 210 H CA -0.513 55.660 56.048 0.210 0.000 1.192 210 H CB 2.292 32.193 29.762 0.232 0.000 1.555 210 H HN 0.287 nan 8.280 nan 0.000 0.518 211 L N 3.980 125.328 121.223 0.208 0.000 2.322 211 L HA 0.388 4.729 4.340 0.001 0.000 0.281 211 L C -1.327 175.506 176.870 -0.061 0.000 1.014 211 L CA -0.472 54.368 54.840 -0.000 0.000 0.815 211 L CB 0.994 42.931 42.059 -0.204 0.000 1.247 211 L HN 0.460 nan 8.230 nan 0.000 0.421 212 L N 6.276 127.408 121.223 -0.151 0.000 2.298 212 L HA 0.529 4.870 4.340 0.001 0.000 0.284 212 L C -1.053 175.645 176.870 -0.288 0.000 1.013 212 L CA -0.661 54.005 54.840 -0.289 0.000 0.824 212 L CB 1.647 43.566 42.059 -0.233 0.000 1.221 212 L HN 0.520 nan 8.230 nan 0.000 0.418 213 L N 5.290 126.291 121.223 -0.371 0.000 2.362 213 L HA 0.673 5.014 4.340 0.001 0.000 0.275 213 L C -0.879 175.812 176.870 -0.300 0.000 0.998 213 L CA -0.042 54.661 54.840 -0.227 0.000 0.820 213 L CB 1.806 43.818 42.059 -0.078 0.000 1.270 213 L HN 0.399 nan 8.230 nan 0.000 0.415 214 I N 4.146 124.472 120.570 -0.406 0.000 2.582 214 I HA 0.831 5.002 4.170 0.001 0.000 0.292 214 I C 0.103 175.483 176.117 -1.229 0.000 1.066 214 I CA -0.527 60.333 61.300 -0.734 0.000 1.053 214 I CB 2.074 39.822 38.000 -0.420 0.000 1.241 214 I HN 0.756 nan 8.210 nan 0.000 0.421 215 G N 3.194 110.825 108.800 -1.948 0.000 2.600 215 G HA2 0.683 4.643 3.960 0.001 0.000 0.293 215 G HA3 0.683 4.643 3.960 0.001 0.000 0.293 215 G C -1.747 172.820 174.900 -0.555 0.000 1.408 215 G CA -0.562 43.765 45.100 -1.289 0.000 0.782 215 G HN 0.734 nan 8.290 nan 0.000 0.482 216 A N -0.453 122.477 122.820 0.185 0.000 2.354 216 A HA 0.714 5.035 4.320 0.001 0.000 0.269 216 A C -0.153 177.627 177.584 0.328 0.000 1.109 216 A CA -0.249 51.981 52.037 0.322 0.000 0.800 216 A CB 0.341 19.516 19.000 0.292 0.000 1.045 216 A HN 0.640 nan 8.150 nan 0.000 0.489 217 L N 2.243 123.615 121.223 0.247 0.000 2.272 217 L HA 0.344 4.685 4.340 0.001 0.000 0.289 217 L C 0.033 176.944 176.870 0.069 0.000 1.032 217 L CA -0.290 54.652 54.840 0.171 0.000 0.810 217 L CB 0.908 43.057 42.059 0.150 0.000 1.205 217 L HN 0.869 nan 8.230 nan 0.000 0.422 218 E N 0.963 121.183 120.200 0.033 0.000 2.513 218 E HA -0.236 4.115 4.350 0.001 0.000 0.257 218 E C -0.092 176.513 176.600 0.008 0.000 1.098 218 E CA 0.787 57.192 56.400 0.008 0.000 0.752 218 E CB -1.033 28.664 29.700 -0.005 0.000 1.324 218 E HN 0.781 nan 8.360 nan 0.000 0.403 219 E N 0.200 120.417 120.200 0.029 0.000 2.242 219 E HA 0.426 4.776 4.350 0.001 0.000 0.275 219 E C 0.804 177.434 176.600 0.049 0.000 1.002 219 E CA 0.470 56.872 56.400 0.003 0.000 0.841 219 E CB 0.921 30.635 29.700 0.024 0.000 1.109 219 E HN 0.088 nan 8.360 nan 0.000 0.394 220 S N 3.643 119.365 115.700 0.037 0.000 2.628 220 S HA 0.204 4.675 4.470 0.001 0.000 0.246 220 S C -0.212 174.570 174.600 0.303 0.000 1.062 220 S CA -0.731 57.567 58.200 0.163 0.000 1.028 220 S CB 0.173 63.490 63.200 0.195 0.000 0.985 220 S HN 0.635 nan 8.310 nan 0.000 0.551 221 W N 0.348 121.736 121.300 0.146 0.000 3.146 221 W HA 0.679 5.340 4.660 0.001 0.000 0.319 221 W C -2.077 174.584 176.519 0.236 0.000 1.258 221 W CA -1.535 55.893 57.345 0.138 0.000 1.189 221 W CB 0.265 29.753 29.460 0.046 0.000 1.412 221 W HN 0.211 nan 8.180 nan 0.000 0.567 222 Y N -0.124 120.397 120.300 0.370 0.000 2.641 222 Y HA 0.761 5.312 4.550 0.001 0.000 0.333 222 Y C -2.050 174.052 175.900 0.336 0.000 1.174 222 Y CA -1.726 56.500 58.100 0.210 0.000 1.057 222 Y CB 1.100 39.582 38.460 0.036 0.000 1.322 222 Y HN 0.419 nan 8.280 nan 0.000 0.457 223 L N 2.750 124.146 121.223 0.289 0.000 2.334 223 L HA 0.916 5.257 4.340 0.001 0.000 0.276 223 L C -0.388 176.532 176.870 0.083 0.000 1.014 223 L CA -1.268 53.635 54.840 0.105 0.000 0.815 223 L CB 2.152 44.316 42.059 0.176 0.000 1.268 223 L HN 0.935 nan 8.230 nan 0.000 0.428 224 A N 2.200 124.974 122.820 -0.076 0.000 3.082 224 A HA 0.651 4.972 4.320 0.001 0.000 0.328 224 A C 0.488 177.970 177.584 -0.170 0.000 1.089 224 A CA 0.125 52.063 52.037 -0.164 0.000 0.802 224 A CB 0.317 18.994 19.000 -0.538 0.000 1.138 224 A HN 1.004 nan 8.150 nan 0.000 0.474 225 G N 1.259 110.012 108.800 -0.079 0.000 2.601 225 G HA2 -0.316 3.645 3.960 0.001 0.000 0.306 225 G HA3 -0.316 3.645 3.960 0.001 0.000 0.306 225 G C 0.833 175.706 174.900 -0.046 0.000 1.172 225 G CA 0.578 45.645 45.100 -0.053 0.000 0.966 225 G HN 0.540 nan 8.290 nan 0.000 0.542 226 E N 1.760 121.935 120.200 -0.042 0.000 2.371 226 E HA 0.349 4.699 4.350 0.001 0.000 0.194 226 E C 1.546 178.117 176.600 -0.049 0.000 1.012 226 E CA 0.734 57.114 56.400 -0.034 0.000 0.860 226 E CB 0.092 29.783 29.700 -0.015 0.000 0.811 226 E HN 0.859 nan 8.360 nan 0.000 0.502 227 A N 1.944 124.723 122.820 -0.067 0.000 2.363 227 A HA 0.284 4.604 4.320 0.001 0.000 0.270 227 A C 0.291 177.792 177.584 -0.140 0.000 1.121 227 A CA -0.253 51.728 52.037 -0.094 0.000 0.800 227 A CB 0.500 19.451 19.000 -0.082 0.000 1.052 227 A HN -0.082 nan 8.150 nan 0.000 0.493 228 R N 3.508 123.919 120.500 -0.148 0.000 2.337 228 R HA 0.415 4.755 4.340 0.001 0.000 0.319 228 R C -1.586 174.593 176.300 -0.203 0.000 0.954 228 R CA -0.513 55.494 56.100 -0.155 0.000 0.840 228 R CB 0.597 30.817 30.300 -0.134 0.000 1.164 228 R HN 0.604 nan 8.270 nan 0.000 0.472 229 L N 2.733 123.764 121.223 -0.320 0.000 2.334 229 L HA 0.495 4.835 4.340 0.001 0.000 0.275 229 L C 0.610 177.443 176.870 -0.061 0.000 1.036 229 L CA -0.485 54.142 54.840 -0.354 0.000 0.807 229 L CB 1.628 43.238 42.059 -0.748 0.000 1.231 229 L HN 0.496 nan 8.230 nan 0.000 0.438 230 T N 1.945 116.525 114.554 0.043 0.000 2.867 230 T HA 0.695 5.046 4.350 0.001 0.000 0.282 230 T C -0.209 174.634 174.700 0.239 0.000 1.000 230 T CA -0.317 61.877 62.100 0.157 0.000 1.042 230 T CB 1.753 70.688 68.868 0.112 0.000 0.973 230 T HN 0.288 nan 8.240 nan 0.000 0.465 231 V N 2.772 122.841 119.914 0.258 0.000 2.876 231 V HA 0.508 4.629 4.120 0.001 0.000 0.312 231 V C -0.145 176.063 176.094 0.189 0.000 1.085 231 V CA -1.030 61.430 62.300 0.266 0.000 0.945 231 V CB 2.092 34.091 31.823 0.294 0.000 1.017 231 V HN 0.671 nan 8.190 nan 0.000 0.428 232 V N 5.935 125.951 119.914 0.170 0.000 2.455 232 V HA 0.440 4.561 4.120 0.001 0.000 0.273 232 V C -2.247 173.873 176.094 0.044 0.000 1.045 232 V CA -1.838 60.520 62.300 0.096 0.000 0.976 232 V CB 1.484 33.355 31.823 0.079 0.000 0.993 232 V HN 0.846 nan 8.190 nan 0.000 0.475 233 P HA 0.226 nan 4.420 nan 0.000 0.275 233 P C -0.675 176.586 177.300 -0.065 0.000 1.276 233 P CA 0.265 63.367 63.100 0.002 0.000 0.782 233 P CB 0.744 32.453 31.700 0.015 0.000 0.851 234 V N 1.358 121.211 119.914 -0.102 0.000 2.815 234 V HA 0.862 4.983 4.120 0.001 0.000 0.314 234 V C -0.043 175.960 176.094 -0.152 0.000 1.064 234 V CA -0.910 61.269 62.300 -0.202 0.000 0.952 234 V CB 2.023 33.591 31.823 -0.425 0.000 1.020 234 V HN 0.512 nan 8.190 nan 0.000 0.439 235 S N 1.311 116.908 115.700 -0.172 0.000 2.718 235 S HA 0.452 4.923 4.470 0.001 0.000 0.300 235 S C 0.820 175.308 174.600 -0.187 0.000 1.117 235 S CA 0.217 58.340 58.200 -0.130 0.000 1.002 235 S CB 1.599 64.744 63.200 -0.092 0.000 1.092 235 S HN 1.022 nan 8.310 nan 0.000 0.542 236 E N 0.461 120.585 120.200 -0.127 0.000 2.058 236 E HA -0.219 4.131 4.350 0.001 0.000 0.194 236 E C 1.351 177.869 176.600 -0.136 0.000 0.997 236 E CA 1.602 57.921 56.400 -0.135 0.000 0.801 236 E CB -0.133 29.546 29.700 -0.034 0.000 0.746 236 E HN 0.705 nan 8.360 nan 0.000 0.450 237 E N 0.579 120.723 120.200 -0.094 0.000 2.110 237 E HA -0.193 4.157 4.350 0.001 0.000 0.193 237 E C 1.926 178.466 176.600 -0.100 0.000 0.988 237 E CA 0.996 57.349 56.400 -0.078 0.000 0.804 237 E CB -0.209 29.459 29.700 -0.053 0.000 0.745 237 E HN 0.431 nan 8.360 nan 0.000 0.458 238 E N 0.207 120.326 120.200 -0.134 0.000 2.072 238 E HA -0.110 4.241 4.350 0.001 0.000 0.191 238 E C 2.157 178.650 176.600 -0.180 0.000 0.985 238 E CA 0.988 57.296 56.400 -0.152 0.000 0.801 238 E CB 0.099 29.684 29.700 -0.192 0.000 0.750 238 E HN 0.010 nan 8.360 nan 0.000 0.452 239 V N 0.985 120.737 119.914 -0.269 0.000 2.358 239 V HA -0.254 3.867 4.120 0.001 0.000 0.246 239 V C 2.378 178.378 176.094 -0.157 0.000 1.047 239 V CA 1.791 63.910 62.300 -0.303 0.000 1.035 239 V CB -0.467 30.961 31.823 -0.658 0.000 0.658 239 V HN 0.212 nan 8.190 nan 0.000 0.452 240 R N 0.272 120.692 120.500 -0.135 0.000 2.082 240 R HA -0.224 4.117 4.340 0.001 0.000 0.234 240 R C 2.357 178.635 176.300 -0.038 0.000 1.136 240 R CA 2.245 58.301 56.100 -0.073 0.000 0.935 240 R CB -0.282 29.984 30.300 -0.057 0.000 0.842 240 R HN 0.617 nan 8.270 nan 0.000 0.430 241 E N -0.145 120.032 120.200 -0.038 0.000 2.130 241 E HA -0.223 4.127 4.350 0.001 0.000 0.196 241 E C 1.902 178.509 176.600 0.012 0.000 0.998 241 E CA 1.383 57.774 56.400 -0.015 0.000 0.806 241 E CB -0.151 29.536 29.700 -0.023 0.000 0.738 241 E HN 0.485 nan 8.360 nan 0.000 0.459 242 A N 0.966 123.802 122.820 0.026 0.000 1.873 242 A HA -0.145 4.176 4.320 0.001 0.000 0.215 242 A C 2.192 179.831 177.584 0.092 0.000 1.186 242 A CA 1.037 53.124 52.037 0.084 0.000 0.616 242 A CB -0.618 18.498 19.000 0.193 0.000 0.823 242 A HN 0.129 nan 8.150 nan 0.000 0.442 243 L N -0.542 120.724 121.223 0.071 0.000 2.042 243 L HA -0.180 4.160 4.340 0.001 0.000 0.210 243 L C 2.541 179.528 176.870 0.195 0.000 1.076 243 L CA 1.143 56.056 54.840 0.121 0.000 0.749 243 L CB -0.656 41.389 42.059 -0.024 0.000 0.893 243 L HN 0.239 nan 8.230 nan 0.000 0.432 244 V N -0.082 119.885 119.914 0.089 0.000 2.287 244 V HA -0.314 3.807 4.120 0.001 0.000 0.248 244 V C 2.613 178.731 176.094 0.040 0.000 1.053 244 V CA 1.914 64.249 62.300 0.057 0.000 1.027 244 V CB -0.603 31.232 31.823 0.020 0.000 0.646 244 V HN 0.414 nan 8.190 nan 0.000 0.447 245 R N -0.274 120.248 120.500 0.036 0.000 2.152 245 R HA -0.087 4.254 4.340 0.001 0.000 0.232 245 R C 2.332 178.637 176.300 0.008 0.000 1.117 245 R CA 1.408 57.517 56.100 0.016 0.000 0.981 245 R CB -0.359 29.951 30.300 0.017 0.000 0.870 245 R HN 0.390 nan 8.270 nan 0.000 0.451 246 S N -0.774 114.953 115.700 0.046 0.000 2.561 246 S HA 0.070 4.541 4.470 0.001 0.000 0.225 246 S C 1.079 175.604 174.600 -0.124 0.000 0.977 246 S CA 0.840 59.050 58.200 0.016 0.000 0.926 246 S CB 0.703 63.996 63.200 0.155 0.000 0.769 246 S HN 0.685 nan 8.310 nan 0.000 0.533 247 G N 0.171 108.906 108.800 -0.108 0.000 2.135 247 G HA2 -0.205 3.755 3.960 0.001 0.000 0.183 247 G HA3 -0.205 3.755 3.960 0.001 0.000 0.183 247 G C -0.283 174.447 174.900 -0.284 0.000 1.004 247 G CA -0.566 44.411 45.100 -0.205 0.000 0.677 247 G HN 0.436 nan 8.290 nan 0.000 0.512 248 Y N 0.143 120.410 120.300 -0.054 0.000 2.376 248 Y HA 0.620 5.170 4.550 0.001 0.000 0.325 248 Y C 0.770 176.625 175.900 -0.075 0.000 1.199 248 Y CA -0.790 57.270 58.100 -0.066 0.000 1.206 248 Y CB 1.276 39.701 38.460 -0.059 0.000 1.229 248 Y HN -0.007 nan 8.280 nan 0.000 0.480 249 K N 2.751 123.200 120.400 0.080 0.000 2.292 249 K HA 0.335 4.656 4.320 0.001 0.000 0.270 249 K C -1.359 175.207 176.600 -0.057 0.000 1.062 249 K CA -0.384 55.896 56.287 -0.012 0.000 0.916 249 K CB 0.558 33.021 32.500 -0.061 0.000 1.166 249 K HN 0.559 nan 8.250 nan 0.000 0.458 250 V N 7.034 126.914 119.914 -0.057 0.000 2.400 250 V HA 0.009 4.130 4.120 0.001 0.000 0.263 250 V C 1.528 177.515 176.094 -0.177 0.000 1.026 250 V CA 0.079 62.319 62.300 -0.100 0.000 1.077 250 V CB 0.180 31.968 31.823 -0.058 0.000 1.054 250 V HN 0.691 nan 8.190 nan 0.000 0.477 251 R N 2.564 122.858 120.500 -0.344 0.000 2.153 251 R HA 0.130 4.471 4.340 0.001 0.000 0.218 251 R C 0.247 176.369 176.300 -0.297 0.000 1.072 251 R CA 0.452 56.222 56.100 -0.550 0.000 0.990 251 R CB 0.018 29.461 30.300 -1.429 0.000 0.889 251 R HN 0.817 nan 8.270 nan 0.000 0.452 252 D N -1.069 119.280 120.400 -0.084 0.000 2.787 252 D HA 0.287 4.928 4.640 0.001 0.000 0.215 252 D C -2.094 174.309 176.300 0.172 0.000 1.246 252 D CA -0.520 53.557 54.000 0.129 0.000 0.798 252 D CB 1.110 42.125 40.800 0.358 0.000 1.649 252 D HN -0.151 nan 8.370 nan 0.000 0.507 253 L N 3.247 124.583 121.223 0.189 0.000 2.596 253 L HA 0.593 4.934 4.340 0.001 0.000 0.265 253 L C -1.483 175.552 176.870 0.275 0.000 0.962 253 L CA -0.092 54.875 54.840 0.212 0.000 0.891 253 L CB 1.360 43.482 42.059 0.105 0.000 1.248 253 L HN 0.522 nan 8.230 nan 0.000 0.410 254 R N 2.524 123.277 120.500 0.421 0.000 2.892 254 R HA 0.893 5.234 4.340 0.001 0.000 0.265 254 R C -0.960 175.686 176.300 0.578 0.000 1.025 254 R CA -1.017 55.364 56.100 0.468 0.000 0.982 254 R CB 2.253 32.861 30.300 0.512 0.000 1.185 254 R HN 0.490 nan 8.270 nan 0.000 0.484 255 T N 1.116 115.941 114.554 0.452 0.000 2.861 255 T HA 0.268 4.618 4.350 0.001 0.000 0.287 255 T C -1.706 172.995 174.700 0.002 0.000 1.003 255 T CA -0.575 61.674 62.100 0.249 0.000 0.977 255 T CB 1.023 69.971 68.868 0.133 0.000 0.996 255 T HN 0.447 nan 8.240 nan 0.000 0.448 256 Y N 3.895 123.828 120.300 -0.611 0.000 2.334 256 Y HA 0.614 5.165 4.550 0.001 0.000 0.336 256 Y C -0.566 175.071 175.900 -0.439 0.000 0.960 256 Y CA -1.148 56.416 58.100 -0.893 0.000 1.164 256 Y CB 0.402 37.725 38.460 -1.894 0.000 1.155 256 Y HN 0.575 nan 8.280 nan 0.000 0.478 257 I N 7.115 127.262 120.570 -0.706 0.000 2.474 257 I HA 0.096 4.266 4.170 0.001 0.000 0.287 257 I C 0.006 175.673 176.117 -0.750 0.000 1.048 257 I CA -0.439 60.546 61.300 -0.524 0.000 1.383 257 I CB 1.015 38.813 38.000 -0.336 0.000 1.412 257 I HN 0.649 nan 8.210 nan 0.000 0.531 258 M N 10.127 129.486 119.600 -0.402 0.000 2.194 258 M HA 0.272 4.752 4.480 0.001 0.000 0.347 258 M C -2.242 173.906 176.300 -0.253 0.000 1.439 258 M CA -1.813 53.315 55.300 -0.287 0.000 1.131 258 M CB 0.186 32.703 32.600 -0.138 0.000 1.733 258 M HN 0.197 nan 8.290 nan 0.000 0.467 259 P HA 0.171 nan 4.420 nan 0.000 0.275 259 P C -0.136 177.078 177.300 -0.143 0.000 1.228 259 P CA -0.100 62.903 63.100 -0.161 0.000 0.786 259 P CB 0.586 32.235 31.700 -0.086 0.000 0.927 260 A N 3.229 126.015 122.820 -0.056 0.000 1.896 260 A HA -0.284 4.036 4.320 0.001 0.000 0.220 260 A C 2.030 179.601 177.584 -0.022 0.000 1.206 260 A CA 2.617 54.636 52.037 -0.029 0.000 0.647 260 A CB -2.263 16.744 19.000 0.011 0.000 0.828 260 A HN 0.856 nan 8.150 nan 0.000 0.455 261 H N -1.483 117.568 119.070 -0.031 0.000 2.518 261 H HA 0.140 4.697 4.556 0.001 0.000 0.289 261 H C 1.244 176.554 175.328 -0.030 0.000 1.051 261 H CA 1.440 57.473 56.048 -0.026 0.000 1.280 261 H CB -0.324 29.426 29.762 -0.021 0.000 1.380 261 H HN 0.399 nan 8.280 nan 0.000 0.566 262 L N 0.431 121.383 121.223 -0.451 0.000 2.667 262 L HA 0.164 4.505 4.340 0.001 0.000 0.232 262 L C 0.100 176.855 176.870 -0.191 0.000 1.138 262 L CA 0.018 54.655 54.840 -0.339 0.000 0.921 262 L CB 0.117 41.945 42.059 -0.385 0.000 1.180 262 L HN 0.356 nan 8.230 nan 0.000 0.487 263 Q N 0.731 120.447 119.800 -0.141 0.000 2.441 263 Q HA 0.103 4.443 4.340 0.001 0.000 0.234 263 Q C 0.763 176.722 176.000 -0.070 0.000 1.078 263 Q CA -0.102 55.638 55.803 -0.105 0.000 0.907 263 Q CB 0.702 29.390 28.738 -0.082 0.000 1.269 263 Q HN 0.158 nan 8.270 nan 0.000 0.502 264 T N -1.981 112.528 114.554 -0.076 0.000 3.132 264 T HA 0.338 4.689 4.350 0.001 0.000 0.274 264 T C 1.213 175.909 174.700 -0.006 0.000 1.011 264 T CA 0.216 62.289 62.100 -0.044 0.000 0.899 264 T CB 0.582 69.410 68.868 -0.065 0.000 1.089 264 T HN 0.735 nan 8.240 nan 0.000 0.543 265 G N 1.507 110.317 108.800 0.017 0.000 2.253 265 G HA2 -0.373 3.587 3.960 0.001 0.000 0.251 265 G HA3 -0.373 3.587 3.960 0.001 0.000 0.251 265 G C 1.041 176.044 174.900 0.171 0.000 0.998 265 G CA 0.621 45.786 45.100 0.108 0.000 0.621 265 G HN 1.350 nan 8.290 nan 0.000 0.524 266 V N -0.943 119.005 119.914 0.057 0.000 3.380 266 V HA 0.468 4.589 4.120 0.001 0.000 0.268 266 V C 0.515 176.598 176.094 -0.018 0.000 1.168 266 V CA 1.809 64.162 62.300 0.087 0.000 1.156 266 V CB -0.554 31.273 31.823 0.008 0.000 0.785 266 V HN 1.003 nan 8.190 nan 0.000 0.487 267 D N -0.611 119.563 120.400 -0.376 0.000 3.182 267 D HA 0.234 4.875 4.640 0.001 0.000 0.352 267 D C -0.794 174.884 176.300 -1.035 0.000 1.421 267 D CA 0.250 53.652 54.000 -0.997 0.000 0.912 267 D CB -0.097 40.447 40.800 -0.428 0.000 1.461 267 D HN 0.165 nan 8.370 nan 0.000 0.548 268 D N -0.268 119.560 120.400 -0.953 0.000 2.740 268 D HA 0.182 4.822 4.640 0.001 0.000 0.301 268 D C -0.154 175.975 176.300 -0.285 0.000 1.408 268 D CA -0.399 53.288 54.000 -0.520 0.000 0.808 268 D CB -0.173 40.347 40.800 -0.466 0.000 1.128 268 D HN 0.332 nan 8.370 nan 0.000 0.465 269 V N 1.129 120.896 119.914 -0.246 0.000 2.788 269 V HA 0.027 4.147 4.120 0.001 0.000 0.307 269 V C 0.861 176.897 176.094 -0.097 0.000 1.069 269 V CA 0.444 62.669 62.300 -0.125 0.000 1.173 269 V CB 1.050 32.814 31.823 -0.099 0.000 0.925 269 V HN 0.085 nan 8.190 nan 0.000 0.492 270 K N 4.751 125.118 120.400 -0.055 0.000 2.335 270 K HA 0.388 4.709 4.320 0.001 0.000 0.195 270 K C 0.517 177.077 176.600 -0.068 0.000 1.058 270 K CA 0.974 57.225 56.287 -0.061 0.000 0.988 270 K CB 0.819 33.293 32.500 -0.043 0.000 0.880 270 K HN 0.886 nan 8.250 nan 0.000 0.513 271 G N 0.026 108.812 108.800 -0.024 0.000 2.550 271 G HA2 0.472 4.433 3.960 0.001 0.000 0.293 271 G HA3 0.472 4.433 3.960 0.001 0.000 0.293 271 G C -1.685 173.257 174.900 0.070 0.000 1.402 271 G CA -0.524 44.560 45.100 -0.026 0.000 0.784 271 G HN -0.151 nan 8.290 nan 0.000 0.482 272 V N 0.224 120.173 119.914 0.059 0.000 2.735 272 V HA 0.754 4.875 4.120 0.001 0.000 0.310 272 V C -0.847 175.325 176.094 0.130 0.000 1.061 272 V CA -0.708 61.650 62.300 0.097 0.000 0.913 272 V CB 1.507 33.396 31.823 0.111 0.000 1.005 272 V HN 0.906 nan 8.190 nan 0.000 0.428 273 F N 2.699 122.756 119.950 0.178 0.000 2.522 273 F HA 0.863 5.390 4.527 0.001 0.000 0.324 273 F C -1.271 174.782 175.800 0.422 0.000 1.077 273 F CA -1.498 56.670 58.000 0.280 0.000 0.944 273 F CB 1.500 40.580 39.000 0.134 0.000 1.175 273 F HN 0.397 nan 8.300 nan 0.000 0.468 274 F N 2.809 123.079 119.950 0.534 0.000 2.493 274 F HA 0.824 5.352 4.527 0.001 0.000 0.329 274 F C -1.182 174.804 175.800 0.310 0.000 1.126 274 F CA -0.923 57.230 58.000 0.256 0.000 0.937 274 F CB 1.445 40.464 39.000 0.031 0.000 1.146 274 F HN 0.932 nan 8.300 nan 0.000 0.442 275 A N 5.594 128.156 122.820 -0.430 0.000 2.330 275 A HA 0.542 4.863 4.320 0.001 0.000 0.313 275 A C -2.281 174.973 177.584 -0.551 0.000 1.124 275 A CA -0.459 51.405 52.037 -0.288 0.000 0.774 275 A CB 0.573 19.551 19.000 -0.036 0.000 1.198 275 A HN 0.830 nan 8.150 nan 0.000 0.465 276 W N 3.505 124.554 121.300 -0.419 0.000 2.294 276 W HA 0.678 5.338 4.660 0.001 0.000 0.314 276 W C -0.504 175.932 176.519 -0.139 0.000 1.044 276 W CA -1.232 55.956 57.345 -0.261 0.000 1.284 276 W CB 0.876 30.305 29.460 -0.052 0.000 1.231 276 W HN 0.929 nan 8.180 nan 0.000 0.419 277 A N 5.165 128.060 122.820 0.126 0.000 2.374 277 A HA 0.702 5.023 4.320 0.001 0.000 0.317 277 A C -1.371 176.296 177.584 0.138 0.000 1.094 277 A CA -0.739 51.263 52.037 -0.059 0.000 0.765 277 A CB 1.907 20.670 19.000 -0.394 0.000 1.268 277 A HN 0.598 nan 8.150 nan 0.000 0.438 278 Q N 1.321 121.203 119.800 0.136 0.000 2.309 278 Q HA 0.323 4.663 4.340 0.001 0.000 0.270 278 Q C -0.807 175.256 176.000 0.106 0.000 1.023 278 Q CA -0.587 55.255 55.803 0.066 0.000 0.758 278 Q CB 1.301 29.950 28.738 -0.149 0.000 1.247 278 Q HN 0.735 nan 8.270 nan 0.000 0.455 279 K N 3.056 123.475 120.400 0.031 0.000 2.472 279 K HA 0.057 4.378 4.320 0.001 0.000 0.280 279 K C -0.060 176.434 176.600 -0.177 0.000 1.028 279 K CA -0.109 56.023 56.287 -0.259 0.000 1.045 279 K CB 0.656 32.987 32.500 -0.282 0.000 0.902 279 K HN 0.517 nan 8.250 nan 0.000 0.478 280 V N 0.000 119.805 119.914 -0.182 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 280 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556