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 1fb1_1_B DATA FIRST_RESID 55 DATA SEQUENCE GERPRSEEDN ELNLPNLAAA YSSILSSLGE NPQRQGLLKT PWRAASAMQF DATA SEQUENCE FTKGYQETIS DVLNDAIFDE DHDEMVIVKD IDMFSMCEHH LVPFVGKVHI DATA SEQUENCE GYLPNKQVLG LSKLARIVEI YSRRLQVQER LTKQIAVAIT EALRPAGVGV DATA SEQUENCE VVEATHMCMV MRGVQKMNSK TVTSTMLGVF REDPKTREEF LTLIRS 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.901 174.900 0.001 0.000 0.946 55 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 56 E N 0.071 120.274 120.200 0.005 0.000 2.783 56 E HA -0.294 4.056 4.350 -0.000 0.000 0.292 56 E C -0.342 176.264 176.600 0.010 0.000 1.348 56 E CA 1.069 57.477 56.400 0.013 0.000 1.445 56 E CB -1.392 28.317 29.700 0.015 0.000 1.910 56 E HN 1.282 nan 8.360 nan 0.000 0.568 57 R N -1.132 119.374 120.500 0.010 0.000 1.807 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.324 57 R C -2.637 173.668 176.300 0.008 0.000 1.252 57 R CA 0.689 56.793 56.100 0.007 0.000 1.266 57 R CB -1.618 28.683 30.300 0.002 0.000 3.480 57 R HN 0.154 nan 8.270 nan 0.000 0.472 58 P HA -0.075 nan 4.420 nan 0.000 0.253 58 P C -0.421 176.884 177.300 0.009 0.000 1.159 58 P CA 0.184 63.292 63.100 0.013 0.000 0.779 58 P CB 0.438 32.140 31.700 0.004 0.000 0.745 59 R N 2.772 123.279 120.500 0.012 0.000 2.291 59 R HA 0.213 4.553 4.340 -0.000 0.000 0.333 59 R C 0.737 177.041 176.300 0.008 0.000 1.082 59 R CA 0.110 56.212 56.100 0.003 0.000 0.948 59 R CB -0.419 29.874 30.300 -0.011 0.000 1.009 59 R HN 0.502 nan 8.270 nan 0.000 0.460 60 S N 1.005 116.707 115.700 0.003 0.000 2.661 60 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 60 S C 1.127 175.729 174.600 0.004 0.000 1.225 60 S CA -0.558 57.644 58.200 0.002 0.000 0.986 60 S CB 0.923 64.123 63.200 -0.001 0.000 1.008 60 S HN 0.724 nan 8.310 nan 0.000 0.565 61 E N -0.154 120.048 120.200 0.004 0.000 2.444 61 E HA -0.255 4.095 4.350 -0.000 0.000 0.204 61 E C 1.551 178.158 176.600 0.011 0.000 1.049 61 E CA 1.317 57.722 56.400 0.008 0.000 0.872 61 E CB -0.107 29.596 29.700 0.006 0.000 0.791 61 E HN 0.784 nan 8.360 nan 0.000 0.548 62 E N 0.062 120.267 120.200 0.008 0.000 2.030 62 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 62 E C 1.443 178.050 176.600 0.011 0.000 0.974 62 E CA 1.264 57.670 56.400 0.010 0.000 0.807 62 E CB 0.082 29.785 29.700 0.006 0.000 0.771 62 E HN 0.228 nan 8.360 nan 0.000 0.451 63 D N 0.224 120.628 120.400 0.007 0.000 2.116 63 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 63 D C 1.622 177.929 176.300 0.011 0.000 0.998 63 D CA 1.514 55.516 54.000 0.004 0.000 0.836 63 D CB -0.136 40.660 40.800 -0.006 0.000 0.951 63 D HN 0.141 nan 8.370 nan 0.000 0.449 64 N N 0.451 119.160 118.700 0.015 0.000 2.084 64 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 64 N C 1.399 176.932 175.510 0.040 0.000 1.030 64 N CA 0.687 53.752 53.050 0.026 0.000 0.849 64 N CB -0.228 38.275 38.487 0.027 0.000 1.012 64 N HN 0.192 nan 8.380 nan 0.000 0.423 65 E N -0.195 120.028 120.200 0.037 0.000 2.455 65 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 65 E C 1.031 177.666 176.600 0.058 0.000 1.045 65 E CA 0.508 56.937 56.400 0.048 0.000 0.872 65 E CB 0.054 29.775 29.700 0.034 0.000 0.792 65 E HN 0.242 nan 8.360 nan 0.000 0.542 66 L N -0.052 121.200 121.223 0.048 0.000 2.577 66 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 66 L C 1.376 178.275 176.870 0.049 0.000 1.053 66 L CA 0.613 55.483 54.840 0.050 0.000 0.866 66 L CB -0.009 42.069 42.059 0.032 0.000 1.132 66 L HN -0.085 nan 8.230 nan 0.000 0.486 67 N N -0.059 118.663 118.700 0.037 0.000 2.457 67 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 67 N C 1.765 177.293 175.510 0.030 0.000 1.050 67 N CA 1.016 54.081 53.050 0.025 0.000 0.906 67 N CB 0.079 38.574 38.487 0.013 0.000 0.968 67 N HN 0.308 nan 8.380 nan 0.000 0.445 68 L N 2.706 123.964 121.223 0.059 0.000 1.970 68 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 68 L C -0.836 176.035 176.870 0.002 0.000 1.071 68 L CA 1.955 56.837 54.840 0.070 0.000 0.751 68 L CB -1.197 40.954 42.059 0.154 0.000 0.889 68 L HN 0.074 nan 8.230 nan 0.000 0.432 69 P HA -0.108 nan 4.420 nan 0.000 0.228 69 P C 0.468 177.702 177.300 -0.110 0.000 1.151 69 P CA 1.287 64.395 63.100 0.014 0.000 0.770 69 P CB -0.151 31.712 31.700 0.272 0.000 0.786 70 N N -0.078 118.587 118.700 -0.058 0.000 2.197 70 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 70 N C 1.963 177.423 175.510 -0.083 0.000 1.030 70 N CA 0.765 53.782 53.050 -0.055 0.000 0.851 70 N CB -1.168 37.306 38.487 -0.022 0.000 1.003 70 N HN 0.090 nan 8.380 nan 0.000 0.430 71 L N 0.818 122.010 121.223 -0.052 0.000 2.013 71 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 71 L C 2.327 179.205 176.870 0.013 0.000 1.073 71 L CA 1.577 56.436 54.840 0.032 0.000 0.753 71 L CB -0.655 41.463 42.059 0.097 0.000 0.890 71 L HN 0.142 nan 8.230 nan 0.000 0.432 72 A N -0.232 122.409 122.820 -0.298 0.000 1.948 72 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 72 A C 2.473 179.786 177.584 -0.451 0.000 1.177 72 A CA 2.129 53.739 52.037 -0.712 0.000 0.636 72 A CB -0.764 17.084 19.000 -1.920 0.000 0.815 72 A HN 0.460 nan 8.150 nan 0.000 0.449 73 A N -0.582 122.060 122.820 -0.297 0.000 1.930 73 A HA 0.324 4.644 4.320 -0.000 0.000 0.215 73 A C 2.487 180.014 177.584 -0.095 0.000 1.176 73 A CA 1.620 53.566 52.037 -0.151 0.000 0.632 73 A CB -0.941 18.003 19.000 -0.092 0.000 0.819 73 A HN 1.036 nan 8.150 nan 0.000 0.445 74 A N -1.038 121.723 122.820 -0.100 0.000 1.908 74 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 74 A C 2.088 179.559 177.584 -0.189 0.000 1.181 74 A CA 1.688 53.637 52.037 -0.147 0.000 0.627 74 A CB -0.864 18.018 19.000 -0.198 0.000 0.818 74 A HN 0.589 nan 8.150 nan 0.000 0.445 75 Y N -0.166 120.065 120.300 -0.115 0.000 2.163 75 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 75 Y C 3.179 179.032 175.900 -0.077 0.000 1.136 75 Y CA 1.617 59.663 58.100 -0.090 0.000 1.147 75 Y CB -0.467 37.925 38.460 -0.113 0.000 0.987 75 Y HN 0.378 nan 8.280 nan 0.000 0.509 76 S N -0.718 115.008 115.700 0.044 0.000 2.380 76 S HA -0.316 4.154 4.470 -0.000 0.000 0.229 76 S C 2.428 177.033 174.600 0.009 0.000 1.043 76 S CA 1.835 60.046 58.200 0.018 0.000 1.038 76 S CB -0.810 62.386 63.200 -0.007 0.000 0.872 76 S HN 0.527 nan 8.310 nan 0.000 0.456 77 S N 0.900 116.587 115.700 -0.021 0.000 2.351 77 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 77 S C 1.842 176.427 174.600 -0.025 0.000 1.035 77 S CA 1.731 59.913 58.200 -0.031 0.000 1.031 77 S CB -0.802 62.364 63.200 -0.058 0.000 0.928 77 S HN 0.639 nan 8.310 nan 0.000 0.433 78 I N 1.559 122.100 120.570 -0.047 0.000 2.194 78 I HA -0.229 3.941 4.170 -0.000 0.000 0.246 78 I C 2.373 178.499 176.117 0.016 0.000 1.093 78 I CA 1.298 62.579 61.300 -0.031 0.000 1.355 78 I CB -0.579 37.382 38.000 -0.064 0.000 1.046 78 I HN 0.339 nan 8.210 nan 0.000 0.413 79 L N 0.041 121.290 121.223 0.043 0.000 2.042 79 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 79 L C 2.693 179.581 176.870 0.030 0.000 1.076 79 L CA 1.476 56.345 54.840 0.048 0.000 0.749 79 L CB -0.576 41.516 42.059 0.056 0.000 0.893 79 L HN 0.210 nan 8.230 nan 0.000 0.432 80 S N -1.009 114.704 115.700 0.022 0.000 2.387 80 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 80 S C 2.140 176.746 174.600 0.010 0.000 1.026 80 S CA 1.210 59.420 58.200 0.016 0.000 0.972 80 S CB -0.016 63.191 63.200 0.013 0.000 0.814 80 S HN 0.315 nan 8.310 nan 0.000 0.477 81 S N 1.515 117.218 115.700 0.004 0.000 2.447 81 S HA 0.139 4.609 4.470 -0.000 0.000 0.233 81 S C 1.531 176.134 174.600 0.005 0.000 1.006 81 S CA 0.578 58.779 58.200 0.000 0.000 0.957 81 S CB -0.237 62.957 63.200 -0.010 0.000 0.773 81 S HN 0.383 nan 8.310 nan 0.000 0.507 82 L N 0.366 121.596 121.223 0.011 0.000 2.478 82 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 82 L C 1.711 178.590 176.870 0.015 0.000 1.140 82 L CA 0.599 55.449 54.840 0.015 0.000 0.842 82 L CB -0.416 41.658 42.059 0.024 0.000 0.953 82 L HN 0.534 nan 8.230 nan 0.000 0.452 83 G N 0.212 109.020 108.800 0.014 0.000 2.141 83 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.231 83 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.231 83 G C 0.114 175.024 174.900 0.016 0.000 0.984 83 G CA 0.392 45.500 45.100 0.013 0.000 0.660 83 G HN 0.367 nan 8.290 nan 0.000 0.525 84 E N 0.029 120.241 120.200 0.019 0.000 2.504 84 E HA 0.618 4.968 4.350 -0.000 0.000 0.253 84 E C 0.147 176.760 176.600 0.022 0.000 1.151 84 E CA -0.740 55.673 56.400 0.022 0.000 0.972 84 E CB 0.512 30.228 29.700 0.026 0.000 1.247 84 E HN 0.256 nan 8.360 nan 0.000 0.519 85 N N 0.473 119.187 118.700 0.024 0.000 2.479 85 N HA 0.367 5.107 4.740 -0.000 0.000 0.261 85 N C -2.452 173.077 175.510 0.031 0.000 0.979 85 N CA -1.993 51.072 53.050 0.025 0.000 0.930 85 N CB 1.775 40.275 38.487 0.022 0.000 1.172 85 N HN 0.166 nan 8.380 nan 0.000 0.499 86 P HA 0.031 nan 4.420 nan 0.000 0.247 86 P C 0.341 177.669 177.300 0.048 0.000 1.225 86 P CA 0.585 63.712 63.100 0.045 0.000 0.768 86 P CB 0.411 32.140 31.700 0.048 0.000 1.020 87 Q N -0.943 118.880 119.800 0.038 0.000 2.352 87 Q HA 0.146 4.486 4.340 -0.000 0.000 0.212 87 Q C 0.639 176.657 176.000 0.030 0.000 0.888 87 Q CA 0.129 55.953 55.803 0.035 0.000 0.934 87 Q CB 0.061 28.816 28.738 0.029 0.000 1.093 87 Q HN 0.116 nan 8.270 nan 0.000 0.523 88 R N -0.009 120.508 120.500 0.028 0.000 2.774 88 R HA -0.006 4.334 4.340 -0.000 0.000 0.269 88 R C 0.983 177.299 176.300 0.025 0.000 1.068 88 R CA 0.137 56.251 56.100 0.024 0.000 1.180 88 R CB 0.258 30.572 30.300 0.022 0.000 1.077 88 R HN 0.248 nan 8.270 nan 0.000 0.513 89 Q N 0.882 120.694 119.800 0.020 0.000 2.226 89 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 89 Q C 1.626 177.639 176.000 0.022 0.000 0.975 89 Q CA 1.831 57.645 55.803 0.019 0.000 0.866 89 Q CB -0.066 28.679 28.738 0.012 0.000 0.915 89 Q HN 0.885 nan 8.270 nan 0.000 0.440 90 G N 0.864 109.677 108.800 0.022 0.000 2.556 90 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 90 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 90 G C 0.952 175.872 174.900 0.032 0.000 1.258 90 G CA 0.650 45.763 45.100 0.023 0.000 0.811 90 G HN 0.318 nan 8.290 nan 0.000 0.557 91 L N 0.927 122.172 121.223 0.036 0.000 2.711 91 L HA 0.230 4.570 4.340 -0.000 0.000 0.242 91 L C 2.090 178.998 176.870 0.063 0.000 1.153 91 L CA 0.053 54.921 54.840 0.046 0.000 0.898 91 L CB -0.516 41.569 42.059 0.044 0.000 1.044 91 L HN 0.083 nan 8.230 nan 0.000 0.437 92 L N 0.209 121.468 121.223 0.061 0.000 2.141 92 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 92 L C 1.919 178.860 176.870 0.118 0.000 1.094 92 L CA 1.789 56.674 54.840 0.075 0.000 0.763 92 L CB -0.274 41.816 42.059 0.052 0.000 0.908 92 L HN 0.386 nan 8.230 nan 0.000 0.437 93 K N -3.509 116.963 120.400 0.119 0.000 2.438 93 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 93 K C 1.537 178.256 176.600 0.198 0.000 1.081 93 K CA 0.460 56.864 56.287 0.196 0.000 1.053 93 K CB 0.104 32.671 32.500 0.111 0.000 0.908 93 K HN -0.036 nan 8.250 nan 0.000 0.556 94 T N 3.171 117.785 114.554 0.101 0.000 2.620 94 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 94 T C -0.880 173.806 174.700 -0.023 0.000 1.044 94 T CA 1.991 64.113 62.100 0.038 0.000 1.161 94 T CB -1.136 67.746 68.868 0.024 0.000 0.862 94 T HN 0.212 nan 8.240 nan 0.000 0.438 95 P HA -0.167 nan 4.420 nan 0.000 0.216 95 P C 0.850 177.941 177.300 -0.349 0.000 1.154 95 P CA 1.669 64.642 63.100 -0.212 0.000 0.865 95 P CB -0.417 31.145 31.700 -0.230 0.000 0.789 96 W N 0.306 121.574 121.300 -0.052 0.000 2.519 96 W HA 0.097 4.757 4.660 -0.000 0.000 0.266 96 W C 2.786 179.252 176.519 -0.089 0.000 1.253 96 W CA 0.338 57.651 57.345 -0.054 0.000 1.274 96 W CB -0.795 28.647 29.460 -0.030 0.000 1.114 96 W HN -0.073 nan 8.180 nan 0.000 0.596 97 R N 0.105 120.654 120.500 0.081 0.000 2.062 97 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 97 R C 2.414 178.651 176.300 -0.105 0.000 1.125 97 R CA 1.279 57.378 56.100 -0.001 0.000 0.966 97 R CB -1.082 29.215 30.300 -0.006 0.000 0.861 97 R HN 0.131 nan 8.270 nan 0.000 0.433 98 A N 1.796 124.478 122.820 -0.229 0.000 1.883 98 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 98 A C 2.430 179.710 177.584 -0.508 0.000 1.186 98 A CA 1.882 53.658 52.037 -0.435 0.000 0.624 98 A CB -0.752 17.770 19.000 -0.797 0.000 0.822 98 A HN 0.391 nan 8.150 nan 0.000 0.444 99 A N -0.947 121.556 122.820 -0.528 0.000 1.865 99 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 99 A C 2.515 180.057 177.584 -0.071 0.000 1.191 99 A CA 2.361 54.251 52.037 -0.245 0.000 0.623 99 A CB -1.202 17.693 19.000 -0.174 0.000 0.826 99 A HN 0.564 nan 8.150 nan 0.000 0.444 100 S N -0.621 115.054 115.700 -0.042 0.000 2.370 100 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 100 S C 2.172 176.744 174.600 -0.046 0.000 1.033 100 S CA 1.703 59.903 58.200 -0.001 0.000 1.011 100 S CB -0.513 62.701 63.200 0.024 0.000 0.852 100 S HN 0.843 nan 8.310 nan 0.000 0.457 101 A N 0.964 123.733 122.820 -0.085 0.000 1.902 101 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 101 A C 2.142 179.665 177.584 -0.102 0.000 1.181 101 A CA 1.985 53.926 52.037 -0.159 0.000 0.623 101 A CB -0.729 18.277 19.000 0.009 0.000 0.818 101 A HN 0.593 nan 8.150 nan 0.000 0.443 102 M N 0.109 119.780 119.600 0.118 0.000 2.213 102 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 102 M C 1.979 178.389 176.300 0.184 0.000 1.062 102 M CA 1.651 57.117 55.300 0.277 0.000 1.105 102 M CB -0.633 32.120 32.600 0.254 0.000 1.385 102 M HN 0.530 nan 8.290 nan 0.000 0.417 103 Q N -1.711 118.141 119.800 0.085 0.000 2.224 103 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 103 Q C 1.961 177.975 176.000 0.024 0.000 0.970 103 Q CA 1.470 57.314 55.803 0.069 0.000 0.865 103 Q CB -0.338 28.430 28.738 0.051 0.000 0.922 103 Q HN 0.610 nan 8.270 nan 0.000 0.445 104 F N 0.315 120.128 119.950 -0.228 0.000 2.098 104 F HA -0.107 4.420 4.527 -0.000 0.000 0.294 104 F C 1.392 177.037 175.800 -0.258 0.000 1.107 104 F CA 1.096 58.896 58.000 -0.333 0.000 1.234 104 F CB -0.151 38.482 39.000 -0.612 0.000 1.002 104 F HN -0.084 nan 8.300 nan 0.000 0.472 105 F N 0.398 120.477 119.950 0.215 0.000 2.664 105 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 105 F C 0.909 176.710 175.800 0.001 0.000 1.164 105 F CA 0.701 58.764 58.000 0.105 0.000 1.472 105 F CB -0.723 38.364 39.000 0.145 0.000 1.108 105 F HN 0.059 nan 8.300 nan 0.000 0.596 106 T N -3.128 111.489 114.554 0.106 0.000 3.954 106 T HA 0.195 4.545 4.350 -0.000 0.000 0.226 106 T C 0.433 175.192 174.700 0.098 0.000 1.049 106 T CA -0.763 61.410 62.100 0.122 0.000 1.481 106 T CB -0.071 69.007 68.868 0.350 0.000 0.853 106 T HN 0.426 nan 8.240 nan 0.000 0.632 107 K N -0.211 120.124 120.400 -0.109 0.000 2.367 107 K HA 0.357 4.677 4.320 -0.000 0.000 0.195 107 K C 2.168 178.680 176.600 -0.146 0.000 1.060 107 K CA 0.208 56.428 56.287 -0.113 0.000 1.022 107 K CB -0.256 32.095 32.500 -0.249 0.000 0.894 107 K HN 0.285 nan 8.250 nan 0.000 0.540 108 G N 1.034 109.683 108.800 -0.251 0.000 2.499 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.221 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.221 108 G C 0.911 175.655 174.900 -0.261 0.000 1.109 108 G CA 0.696 45.619 45.100 -0.295 0.000 0.749 108 G HN 0.316 nan 8.290 nan 0.000 0.568 109 Y N 1.032 121.284 120.300 -0.081 0.000 2.128 109 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 109 Y C 3.014 178.875 175.900 -0.065 0.000 1.154 109 Y CA 1.523 59.590 58.100 -0.055 0.000 1.149 109 Y CB -0.034 38.408 38.460 -0.029 0.000 0.976 109 Y HN 0.377 nan 8.280 nan 0.000 0.505 110 Q N 1.060 120.912 119.800 0.087 0.000 2.291 110 Q HA 0.090 4.430 4.340 -0.000 0.000 0.211 110 Q C -0.731 175.251 176.000 -0.031 0.000 0.925 110 Q CA 0.425 56.242 55.803 0.024 0.000 0.949 110 Q CB -0.196 28.550 28.738 0.014 0.000 1.015 110 Q HN 0.459 nan 8.270 nan 0.000 0.477 111 E N 0.872 121.031 120.200 -0.068 0.000 2.272 111 E HA 0.347 4.697 4.350 -0.000 0.000 0.269 111 E C -1.219 175.309 176.600 -0.119 0.000 0.877 111 E CA -0.648 55.691 56.400 -0.102 0.000 0.755 111 E CB 2.188 31.802 29.700 -0.144 0.000 1.192 111 E HN 0.012 nan 8.360 nan 0.000 0.422 112 T N 3.046 117.546 114.554 -0.091 0.000 2.771 112 T HA 0.180 4.530 4.350 -0.000 0.000 0.281 112 T C 1.369 176.017 174.700 -0.088 0.000 0.982 112 T CA -0.502 61.551 62.100 -0.078 0.000 0.978 112 T CB 0.673 69.519 68.868 -0.037 0.000 0.930 112 T HN 0.321 nan 8.240 nan 0.000 0.447 113 I N 2.468 122.979 120.570 -0.098 0.000 2.074 113 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 113 I C 2.690 178.786 176.117 -0.035 0.000 1.037 113 I CA 1.763 63.022 61.300 -0.069 0.000 1.301 113 I CB -1.200 36.803 38.000 0.006 0.000 1.016 113 I HN 0.670 nan 8.210 nan 0.000 0.400 114 S N 0.324 116.014 115.700 -0.016 0.000 2.393 114 S HA -0.401 4.069 4.470 -0.000 0.000 0.235 114 S C 1.814 176.404 174.600 -0.016 0.000 1.061 114 S CA 1.915 60.110 58.200 -0.009 0.000 1.129 114 S CB -1.138 62.060 63.200 -0.003 0.000 1.011 114 S HN 0.673 nan 8.310 nan 0.000 0.436 115 D N 1.457 121.844 120.400 -0.023 0.000 2.192 115 D HA -0.166 4.474 4.640 -0.000 0.000 0.189 115 D C 1.659 177.943 176.300 -0.026 0.000 1.007 115 D CA 1.937 55.922 54.000 -0.025 0.000 0.859 115 D CB -0.483 40.297 40.800 -0.033 0.000 0.936 115 D HN 0.285 nan 8.370 nan 0.000 0.447 116 V N -0.200 119.692 119.914 -0.038 0.000 2.809 116 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 116 V C 2.006 178.086 176.094 -0.023 0.000 1.080 116 V CA 0.564 62.843 62.300 -0.036 0.000 1.102 116 V CB -0.411 31.380 31.823 -0.054 0.000 0.705 116 V HN 0.187 nan 8.190 nan 0.000 0.475 117 L N 0.283 121.494 121.223 -0.019 0.000 1.845 117 L HA -0.018 4.322 4.340 -0.000 0.000 0.239 117 L C 1.165 178.034 176.870 -0.003 0.000 1.068 117 L CA 1.655 56.489 54.840 -0.010 0.000 1.094 117 L CB -1.191 40.864 42.059 -0.006 0.000 0.996 117 L HN 0.627 nan 8.230 nan 0.000 0.528 118 N N 0.738 119.440 118.700 0.004 0.000 2.498 118 N HA -0.238 4.502 4.740 -0.000 0.000 0.297 118 N C -0.745 174.773 175.510 0.013 0.000 1.338 118 N CA 0.991 54.046 53.050 0.009 0.000 0.681 118 N CB -0.645 37.844 38.487 0.004 0.000 0.952 118 N HN 0.611 nan 8.380 nan 0.000 0.524 119 D N 0.181 120.594 120.400 0.023 0.000 3.173 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.138 119 D C -0.533 175.788 176.300 0.036 0.000 0.806 119 D CA 0.683 54.701 54.000 0.029 0.000 0.821 119 D CB -1.327 39.486 40.800 0.022 0.000 1.051 119 D HN 0.784 nan 8.370 nan 0.000 0.403 120 A N 1.242 124.089 122.820 0.045 0.000 3.168 120 A HA 0.489 4.809 4.320 -0.000 0.000 0.260 120 A C 0.729 178.362 177.584 0.082 0.000 1.598 120 A CA -0.380 51.687 52.037 0.050 0.000 1.285 120 A CB -0.537 18.489 19.000 0.044 0.000 1.149 120 A HN 0.273 nan 8.150 nan 0.000 0.630 121 I N 0.395 121.012 120.570 0.078 0.000 3.275 121 I HA -0.244 3.926 4.170 -0.000 0.000 0.345 121 I C 0.481 176.675 176.117 0.128 0.000 1.202 121 I CA 0.830 62.191 61.300 0.101 0.000 1.483 121 I CB -0.148 37.894 38.000 0.070 0.000 1.293 121 I HN 0.542 nan 8.210 nan 0.000 0.508 122 F N 7.123 127.092 119.950 0.033 0.000 2.566 122 F HA 0.112 4.639 4.527 -0.000 0.000 0.349 122 F C 1.056 176.879 175.800 0.040 0.000 1.245 122 F CA 0.040 58.063 58.000 0.038 0.000 1.169 122 F CB 0.105 39.122 39.000 0.029 0.000 1.470 122 F HN 0.626 nan 8.300 nan 0.000 0.634 123 D N 2.109 122.365 120.400 -0.240 0.000 2.269 123 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 123 D C 1.700 177.823 176.300 -0.296 0.000 0.962 123 D CA 1.431 55.333 54.000 -0.164 0.000 0.884 123 D CB 0.150 40.907 40.800 -0.073 0.000 1.023 123 D HN 0.740 nan 8.370 nan 0.000 0.484 124 E N -0.153 119.795 120.200 -0.420 0.000 3.989 124 E HA -0.367 3.983 4.350 -0.000 0.000 0.213 124 E C -0.323 176.210 176.600 -0.112 0.000 1.243 124 E CA 1.546 57.740 56.400 -0.343 0.000 2.156 124 E CB -1.689 27.727 29.700 -0.472 0.000 1.852 124 E HN 0.244 nan 8.360 nan 0.000 0.298 125 D N 0.524 120.881 120.400 -0.072 0.000 3.797 125 D HA -0.114 4.526 4.640 -0.000 0.000 0.274 125 D C 0.273 176.611 176.300 0.063 0.000 1.541 125 D CA 1.960 55.960 54.000 0.001 0.000 1.311 125 D CB -0.622 40.181 40.800 0.004 0.000 1.237 125 D HN 0.525 nan 8.370 nan 0.000 0.657 126 H N 1.022 120.056 119.070 -0.060 0.000 2.193 126 H HA -0.083 4.473 4.556 -0.000 0.000 0.123 126 H C -0.471 174.821 175.328 -0.061 0.000 1.221 126 H CA 0.267 56.279 56.048 -0.060 0.000 1.095 126 H CB 0.091 29.808 29.762 -0.075 0.000 0.602 126 H HN 0.316 nan 8.280 nan 0.000 0.235 127 D N 1.587 121.941 120.400 -0.076 0.000 2.697 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.235 127 D C -1.046 175.094 176.300 -0.267 0.000 1.167 127 D CA 1.083 54.992 54.000 -0.151 0.000 0.656 127 D CB -1.243 39.516 40.800 -0.070 0.000 1.025 127 D HN 0.384 nan 8.370 nan 0.000 0.419 128 E N -0.023 119.833 120.200 -0.573 0.000 2.367 128 E HA 0.137 4.487 4.350 -0.000 0.000 0.292 128 E C 0.100 176.297 176.600 -0.671 0.000 0.900 128 E CA -0.858 55.183 56.400 -0.598 0.000 0.807 128 E CB 1.146 30.532 29.700 -0.524 0.000 1.337 128 E HN 0.477 nan 8.360 nan 0.000 0.394 129 M N 2.788 122.179 119.600 -0.348 0.000 2.273 129 M HA -0.117 4.363 4.480 -0.000 0.000 0.424 129 M C -0.897 175.309 176.300 -0.156 0.000 1.461 129 M CA 0.736 55.904 55.300 -0.220 0.000 0.819 129 M CB 0.073 32.622 32.600 -0.084 0.000 2.023 129 M HN 0.159 nan 8.290 nan 0.000 0.510 130 V N 7.961 127.750 119.914 -0.208 0.000 2.459 130 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 130 V C -0.014 176.141 176.094 0.100 0.000 1.029 130 V CA -0.564 61.705 62.300 -0.051 0.000 0.874 130 V CB 1.833 33.588 31.823 -0.113 0.000 0.985 130 V HN 0.754 nan 8.190 nan 0.000 0.438 131 I N 4.165 124.844 120.570 0.181 0.000 2.730 131 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 131 I C -1.070 175.174 176.117 0.211 0.000 1.089 131 I CA -0.940 60.521 61.300 0.268 0.000 1.041 131 I CB 2.649 40.805 38.000 0.261 0.000 1.235 131 I HN 0.234 nan 8.210 nan 0.000 0.423 132 V N 5.307 125.358 119.914 0.228 0.000 2.385 132 V HA 0.243 4.363 4.120 -0.000 0.000 0.277 132 V C -0.077 176.125 176.094 0.180 0.000 1.012 132 V CA -0.799 61.602 62.300 0.168 0.000 0.832 132 V CB 1.165 33.073 31.823 0.142 0.000 1.028 132 V HN 0.738 nan 8.190 nan 0.000 0.436 133 K N 1.923 122.426 120.400 0.172 0.000 2.362 133 K HA 0.492 4.812 4.320 -0.000 0.000 0.245 133 K C 0.065 176.823 176.600 0.263 0.000 1.040 133 K CA -0.766 55.696 56.287 0.292 0.000 0.961 133 K CB 0.423 33.009 32.500 0.144 0.000 1.252 133 K HN 0.347 nan 8.250 nan 0.000 0.503 134 D N 0.223 120.888 120.400 0.443 0.000 2.713 134 D HA -0.190 4.450 4.640 -0.000 0.000 0.231 134 D C -0.583 175.722 176.300 0.008 0.000 1.173 134 D CA 1.002 55.098 54.000 0.160 0.000 0.628 134 D CB -1.202 39.681 40.800 0.137 0.000 1.033 134 D HN 0.410 nan 8.370 nan 0.000 0.419 135 I N 0.810 121.336 120.570 -0.074 0.000 2.337 135 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 135 I C 1.138 177.156 176.117 -0.164 0.000 1.046 135 I CA -0.389 60.858 61.300 -0.089 0.000 1.324 135 I CB 0.734 38.684 38.000 -0.084 0.000 1.409 135 I HN -0.223 nan 8.210 nan 0.000 0.494 136 D N 7.654 127.962 120.400 -0.154 0.000 2.382 136 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 136 D C -0.163 175.841 176.300 -0.493 0.000 1.146 136 D CA 0.418 54.273 54.000 -0.242 0.000 0.897 136 D CB 1.532 42.248 40.800 -0.141 0.000 1.197 136 D HN 0.375 nan 8.370 nan 0.000 0.432 137 M N 2.339 121.568 119.600 -0.617 0.000 2.322 137 M HA 0.294 4.774 4.480 -0.000 0.000 0.285 137 M C -2.250 173.604 176.300 -0.743 0.000 1.119 137 M CA -0.568 54.235 55.300 -0.827 0.000 0.953 137 M CB 1.474 33.818 32.600 -0.426 0.000 1.701 137 M HN 0.195 nan 8.290 nan 0.000 0.479 138 F N 1.487 121.350 119.950 -0.144 0.000 2.546 138 F HA 0.911 5.438 4.527 -0.000 0.000 0.320 138 F C 0.015 175.626 175.800 -0.316 0.000 1.076 138 F CA -0.950 56.932 58.000 -0.196 0.000 0.928 138 F CB 1.669 40.637 39.000 -0.053 0.000 1.189 138 F HN 0.649 nan 8.300 nan 0.000 0.465 139 S N 1.429 116.913 115.700 -0.361 0.000 2.636 139 S HA 0.726 5.196 4.470 -0.000 0.000 0.268 139 S C -1.592 172.760 174.600 -0.413 0.000 1.159 139 S CA -0.824 57.087 58.200 -0.482 0.000 0.815 139 S CB 1.344 64.014 63.200 -0.884 0.000 1.130 139 S HN 0.544 nan 8.310 nan 0.000 0.471 140 M N 1.779 121.287 119.600 -0.153 0.000 2.472 140 M HA 0.419 4.899 4.480 -0.000 0.000 0.331 140 M C -0.366 176.075 176.300 0.235 0.000 1.170 140 M CA -0.465 54.856 55.300 0.035 0.000 1.009 140 M CB 1.046 33.683 32.600 0.061 0.000 1.672 140 M HN 0.785 nan 8.290 nan 0.000 0.453 141 C N 3.518 122.948 119.300 0.216 0.000 2.285 141 C HA 0.249 4.709 4.460 -0.000 0.000 0.335 141 C C 1.638 176.640 174.990 0.021 0.000 1.267 141 C CA -0.344 58.767 59.018 0.155 0.000 1.762 141 C CB -0.632 27.250 27.740 0.236 0.000 2.365 141 C HN 1.030 nan 8.230 nan 0.000 0.527 142 E N 2.344 122.472 120.200 -0.119 0.000 2.418 142 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 142 E C 0.728 177.237 176.600 -0.152 0.000 1.026 142 E CA 1.323 57.648 56.400 -0.125 0.000 0.862 142 E CB -0.166 29.448 29.700 -0.143 0.000 0.799 142 E HN 0.966 nan 8.360 nan 0.000 0.518 143 H N -0.437 118.508 119.070 -0.207 0.000 2.465 143 H HA 0.124 4.680 4.556 -0.000 0.000 0.289 143 H C 1.021 175.975 175.328 -0.624 0.000 1.022 143 H CA 1.145 56.903 56.048 -0.483 0.000 1.340 143 H CB 0.339 29.650 29.762 -0.753 0.000 1.437 143 H HN 0.375 nan 8.280 nan 0.000 0.539 144 H N -0.824 118.347 119.070 0.167 0.000 3.540 144 H HA 0.207 4.763 4.556 -0.000 0.000 0.259 144 H C 0.082 175.460 175.328 0.084 0.000 1.197 144 H CA 0.011 56.125 56.048 0.109 0.000 1.136 144 H CB 1.270 31.091 29.762 0.098 0.000 1.605 144 H HN 0.069 nan 8.280 nan 0.000 0.657 145 L N 1.768 123.090 121.223 0.163 0.000 3.550 145 L HA -0.177 4.163 4.340 -0.000 0.000 0.523 145 L C -1.065 175.878 176.870 0.123 0.000 1.312 145 L CA 0.001 54.919 54.840 0.129 0.000 0.864 145 L CB -1.488 40.639 42.059 0.112 0.000 1.592 145 L HN 0.026 nan 8.230 nan 0.000 0.859 146 V N -0.265 119.733 119.914 0.141 0.000 2.588 146 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 146 V C -1.837 174.294 176.094 0.061 0.000 1.042 146 V CA -1.589 60.762 62.300 0.085 0.000 0.877 146 V CB 2.331 34.215 31.823 0.102 0.000 0.996 146 V HN 0.019 nan 8.190 nan 0.000 0.425 147 P HA 0.100 nan 4.420 nan 0.000 0.267 147 P C -1.081 176.242 177.300 0.039 0.000 1.195 147 P CA 0.291 63.341 63.100 -0.083 0.000 0.773 147 P CB 0.134 31.739 31.700 -0.158 0.000 0.837 148 F N 0.806 120.675 119.950 -0.134 0.000 2.588 148 F HA 0.664 5.191 4.527 -0.000 0.000 0.318 148 F C -1.922 173.798 175.800 -0.133 0.000 1.155 148 F CA -1.263 56.603 58.000 -0.223 0.000 0.967 148 F CB 0.723 39.364 39.000 -0.598 0.000 1.236 148 F HN 0.070 nan 8.300 nan 0.000 0.455 149 V N 2.985 122.905 119.914 0.010 0.000 3.040 149 V HA 1.070 5.190 4.120 -0.000 0.000 0.312 149 V C -0.014 176.106 176.094 0.043 0.000 1.115 149 V CA -0.236 62.033 62.300 -0.052 0.000 0.998 149 V CB 1.049 32.878 31.823 0.009 0.000 1.042 149 V HN 1.481 nan 8.190 nan 0.000 0.433 150 G N 1.760 110.545 108.800 -0.025 0.000 2.392 150 G HA2 0.441 4.401 3.960 -0.000 0.000 0.260 150 G HA3 0.441 4.401 3.960 -0.000 0.000 0.260 150 G C -1.804 173.048 174.900 -0.080 0.000 1.226 150 G CA -0.752 44.350 45.100 0.003 0.000 0.913 150 G HN 0.608 nan 8.290 nan 0.000 0.483 151 K N -0.926 119.422 120.400 -0.087 0.000 2.340 151 K HA 0.760 5.080 4.320 -0.000 0.000 0.244 151 K C -1.298 175.102 176.600 -0.334 0.000 0.973 151 K CA -0.808 55.348 56.287 -0.218 0.000 0.828 151 K CB 2.876 35.247 32.500 -0.216 0.000 1.226 151 K HN 0.296 nan 8.250 nan 0.000 0.437 152 V N 2.034 121.682 119.914 -0.443 0.000 2.577 152 V HA 0.304 4.424 4.120 -0.000 0.000 0.303 152 V C -1.369 174.458 176.094 -0.445 0.000 1.042 152 V CA -0.973 61.115 62.300 -0.354 0.000 0.872 152 V CB 1.383 33.099 31.823 -0.177 0.000 0.998 152 V HN 0.742 nan 8.190 nan 0.000 0.423 153 H N 4.319 123.431 119.070 0.070 0.000 2.589 153 H HA 0.724 5.280 4.556 -0.000 0.000 0.335 153 H C -0.641 174.820 175.328 0.220 0.000 1.019 153 H CA -0.468 55.647 56.048 0.112 0.000 1.213 153 H CB 1.635 31.437 29.762 0.068 0.000 1.472 153 H HN 0.522 nan 8.280 nan 0.000 0.508 154 I N 1.883 122.633 120.570 0.300 0.000 2.648 154 I HA 0.674 4.844 4.170 -0.000 0.000 0.304 154 I C 0.407 176.733 176.117 0.348 0.000 1.009 154 I CA -0.844 60.593 61.300 0.229 0.000 1.114 154 I CB 2.273 40.321 38.000 0.080 0.000 1.293 154 I HN 0.724 nan 8.210 nan 0.000 0.449 155 G N 3.697 112.556 108.800 0.099 0.000 2.719 155 G HA2 0.693 4.653 3.960 -0.000 0.000 0.298 155 G HA3 0.693 4.653 3.960 -0.000 0.000 0.298 155 G C -1.842 173.062 174.900 0.007 0.000 1.411 155 G CA -0.451 44.772 45.100 0.205 0.000 0.991 155 G HN 0.698 nan 8.290 nan 0.000 0.509 156 Y N -0.802 119.557 120.300 0.098 0.000 2.656 156 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 156 Y C -1.717 174.315 175.900 0.220 0.000 1.179 156 Y CA -1.704 56.466 58.100 0.117 0.000 1.050 156 Y CB 1.509 39.959 38.460 -0.016 0.000 1.308 156 Y HN 0.400 nan 8.280 nan 0.000 0.456 157 L N 3.414 124.737 121.223 0.167 0.000 2.335 157 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 157 L C -2.593 174.256 176.870 -0.034 0.000 1.037 157 L CA -1.907 52.893 54.840 -0.067 0.000 0.895 157 L CB 0.996 43.061 42.059 0.009 0.000 1.266 157 L HN 0.384 nan 8.230 nan 0.000 0.439 158 P HA -0.058 nan 4.420 nan 0.000 0.263 158 P C -0.309 177.003 177.300 0.020 0.000 1.168 158 P CA 0.619 63.744 63.100 0.041 0.000 0.759 158 P CB 0.899 32.580 31.700 -0.033 0.000 0.782 159 N N 2.501 121.231 118.700 0.050 0.000 2.395 159 N HA 0.117 4.857 4.740 -0.000 0.000 0.237 159 N C 1.105 176.585 175.510 -0.050 0.000 1.063 159 N CA 0.430 53.486 53.050 0.010 0.000 1.187 159 N CB 0.201 38.709 38.487 0.035 0.000 1.551 159 N HN 0.180 nan 8.380 nan 0.000 0.621 160 K N -0.878 119.474 120.400 -0.081 0.000 2.335 160 K HA 0.218 4.538 4.320 -0.000 0.000 0.195 160 K C -0.285 175.990 176.600 -0.541 0.000 1.058 160 K CA 0.328 56.449 56.287 -0.277 0.000 0.988 160 K CB 0.647 33.108 32.500 -0.065 0.000 0.880 160 K HN 0.271 nan 8.250 nan 0.000 0.513 161 Q N 0.482 120.154 119.800 -0.213 0.000 2.309 161 Q HA 0.395 4.735 4.340 -0.000 0.000 0.264 161 Q C -1.287 174.725 176.000 0.020 0.000 1.008 161 Q CA -0.547 55.172 55.803 -0.140 0.000 0.853 161 Q CB 2.910 31.655 28.738 0.012 0.000 1.314 161 Q HN -0.169 nan 8.270 nan 0.000 0.448 162 V N 2.488 122.426 119.914 0.040 0.000 2.540 162 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 162 V C -1.061 175.100 176.094 0.111 0.000 1.035 162 V CA -0.943 61.462 62.300 0.174 0.000 0.873 162 V CB 1.652 33.563 31.823 0.146 0.000 0.992 162 V HN 0.643 nan 8.190 nan 0.000 0.428 163 L N 4.452 125.731 121.223 0.093 0.000 2.292 163 L HA 0.780 5.120 4.340 -0.000 0.000 0.284 163 L C 0.864 177.764 176.870 0.051 0.000 1.065 163 L CA 0.398 55.248 54.840 0.018 0.000 0.806 163 L CB 1.040 43.045 42.059 -0.091 0.000 1.175 163 L HN 0.775 nan 8.230 nan 0.000 0.431 164 G N 4.641 113.464 108.800 0.039 0.000 2.225 164 G HA2 0.115 4.075 3.960 -0.000 0.000 0.245 164 G HA3 0.115 4.075 3.960 -0.000 0.000 0.245 164 G C 0.795 175.719 174.900 0.040 0.000 1.249 164 G CA -0.321 44.804 45.100 0.042 0.000 0.919 164 G HN 0.819 nan 8.290 nan 0.000 0.486 165 L N 2.791 124.049 121.223 0.057 0.000 2.197 165 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 165 L C 3.014 179.907 176.870 0.038 0.000 1.095 165 L CA 2.056 56.932 54.840 0.060 0.000 0.764 165 L CB -0.564 41.536 42.059 0.069 0.000 0.897 165 L HN 0.545 nan 8.230 nan 0.000 0.436 166 S N -0.896 114.821 115.700 0.029 0.000 2.368 166 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 166 S C 1.933 176.540 174.600 0.011 0.000 1.030 166 S CA 1.041 59.254 58.200 0.021 0.000 0.999 166 S CB -0.139 63.073 63.200 0.019 0.000 0.844 166 S HN 0.368 nan 8.310 nan 0.000 0.459 167 K N 1.298 121.701 120.400 0.006 0.000 2.228 167 K HA 0.190 4.510 4.320 -0.000 0.000 0.202 167 K C 1.853 178.444 176.600 -0.015 0.000 1.051 167 K CA 0.392 56.675 56.287 -0.007 0.000 0.960 167 K CB -0.612 31.881 32.500 -0.011 0.000 0.743 167 K HN 0.348 nan 8.250 nan 0.000 0.458 168 L N 0.701 121.917 121.223 -0.012 0.000 2.349 168 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 168 L C 2.041 178.903 176.870 -0.013 0.000 1.130 168 L CA 1.011 55.837 54.840 -0.023 0.000 0.791 168 L CB -0.290 41.767 42.059 -0.002 0.000 0.918 168 L HN 0.092 nan 8.230 nan 0.000 0.444 169 A N -1.150 121.666 122.820 -0.006 0.000 2.220 169 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 169 A C 2.178 179.750 177.584 -0.020 0.000 1.176 169 A CA 0.146 52.176 52.037 -0.013 0.000 0.834 169 A CB -0.047 18.951 19.000 -0.003 0.000 0.868 169 A HN 0.221 nan 8.150 nan 0.000 0.488 170 R N 0.268 120.757 120.500 -0.018 0.000 2.100 170 R HA 0.211 4.551 4.340 -0.000 0.000 0.220 170 R C 1.458 177.733 176.300 -0.041 0.000 1.091 170 R CA 1.115 57.197 56.100 -0.029 0.000 0.986 170 R CB -0.631 29.651 30.300 -0.030 0.000 0.888 170 R HN 0.468 nan 8.270 nan 0.000 0.444 171 I N -0.099 120.459 120.570 -0.020 0.000 2.335 171 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 171 I C 1.831 177.997 176.117 0.082 0.000 1.129 171 I CA 0.958 62.271 61.300 0.021 0.000 1.402 171 I CB -0.137 37.893 38.000 0.049 0.000 1.069 171 I HN -0.018 nan 8.210 nan 0.000 0.424 172 V N 1.109 121.041 119.914 0.030 0.000 2.515 172 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 172 V C 2.454 178.540 176.094 -0.014 0.000 1.058 172 V CA 2.133 64.445 62.300 0.019 0.000 1.064 172 V CB -0.633 31.159 31.823 -0.053 0.000 0.675 172 V HN 0.612 nan 8.190 nan 0.000 0.461 173 E N 0.019 120.189 120.200 -0.049 0.000 2.371 173 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 173 E C 1.986 178.515 176.600 -0.119 0.000 1.012 173 E CA 0.831 57.195 56.400 -0.060 0.000 0.860 173 E CB -0.157 29.531 29.700 -0.021 0.000 0.811 173 E HN 0.608 nan 8.360 nan 0.000 0.502 174 I N 0.026 120.478 120.570 -0.197 0.000 2.761 174 I HA -0.147 4.023 4.170 -0.000 0.000 0.261 174 I C 1.143 176.984 176.117 -0.461 0.000 1.198 174 I CA 0.836 61.911 61.300 -0.375 0.000 1.482 174 I CB 0.015 37.686 38.000 -0.549 0.000 1.100 174 I HN 0.174 nan 8.210 nan 0.000 0.445 175 Y N -0.594 119.635 120.300 -0.120 0.000 2.498 175 Y HA -0.015 4.535 4.550 -0.000 0.000 0.259 175 Y C 2.724 178.546 175.900 -0.130 0.000 1.086 175 Y CA 0.403 58.427 58.100 -0.127 0.000 1.287 175 Y CB 0.088 38.496 38.460 -0.088 0.000 1.146 175 Y HN 0.079 nan 8.280 nan 0.000 0.523 176 S N 0.112 115.824 115.700 0.019 0.000 2.428 176 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 176 S C 1.260 175.820 174.600 -0.067 0.000 1.014 176 S CA 0.345 58.511 58.200 -0.057 0.000 0.957 176 S CB -0.245 62.883 63.200 -0.121 0.000 0.784 176 S HN 0.116 nan 8.310 nan 0.000 0.499 177 R N 2.160 122.609 120.500 -0.086 0.000 4.792 177 R HA 0.440 4.780 4.340 -0.000 0.000 0.205 177 R C -0.117 176.045 176.300 -0.229 0.000 1.875 177 R CA 0.124 56.157 56.100 -0.112 0.000 1.588 177 R CB -0.435 29.758 30.300 -0.179 0.000 1.401 177 R HN 0.440 nan 8.270 nan 0.000 0.834 178 R N -0.602 119.783 120.500 -0.191 0.000 2.728 178 R HA 0.319 4.659 4.340 -0.000 0.000 0.274 178 R C -1.038 175.244 176.300 -0.030 0.000 1.030 178 R CA -1.038 54.867 56.100 -0.326 0.000 0.876 178 R CB 1.129 31.099 30.300 -0.551 0.000 1.259 178 R HN 0.068 nan 8.270 nan 0.000 0.468 179 L N 3.023 124.312 121.223 0.111 0.000 2.407 179 L HA 0.200 4.540 4.340 -0.000 0.000 0.282 179 L C 0.154 177.078 176.870 0.090 0.000 1.110 179 L CA 0.171 55.089 54.840 0.131 0.000 0.863 179 L CB 0.184 42.345 42.059 0.169 0.000 1.207 179 L HN 0.326 nan 8.230 nan 0.000 0.454 180 Q N 2.671 122.529 119.800 0.098 0.000 2.572 180 Q HA 0.716 5.056 4.340 -0.000 0.000 0.284 180 Q C -1.025 175.005 176.000 0.050 0.000 1.091 180 Q CA -0.792 55.074 55.803 0.105 0.000 0.840 180 Q CB 3.239 32.090 28.738 0.188 0.000 1.433 180 Q HN 0.334 nan 8.270 nan 0.000 0.471 181 V N 0.861 120.782 119.914 0.012 0.000 2.612 181 V HA 0.147 4.267 4.120 -0.000 0.000 0.301 181 V C 1.032 177.094 176.094 -0.054 0.000 1.059 181 V CA -0.667 61.575 62.300 -0.096 0.000 0.886 181 V CB 1.404 33.169 31.823 -0.097 0.000 1.007 181 V HN 0.822 nan 8.190 nan 0.000 0.426 182 Q N 2.746 122.437 119.800 -0.183 0.000 2.007 182 Q HA -0.339 4.001 4.340 -0.000 0.000 0.214 182 Q C 1.752 177.754 176.000 0.004 0.000 1.031 182 Q CA 3.329 59.097 55.803 -0.058 0.000 0.886 182 Q CB 0.031 28.714 28.738 -0.092 0.000 0.992 182 Q HN 0.917 nan 8.270 nan 0.000 0.415 183 E N -0.054 120.133 120.200 -0.023 0.000 2.119 183 E HA -0.316 4.034 4.350 -0.000 0.000 0.221 183 E C 1.925 178.511 176.600 -0.023 0.000 1.062 183 E CA 2.076 58.465 56.400 -0.018 0.000 0.894 183 E CB -0.399 29.290 29.700 -0.019 0.000 0.785 183 E HN 0.362 nan 8.360 nan 0.000 0.472 184 R N 0.491 120.976 120.500 -0.024 0.000 2.082 184 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 184 R C 2.511 178.774 176.300 -0.062 0.000 1.136 184 R CA 1.544 57.621 56.100 -0.039 0.000 0.935 184 R CB -0.643 29.643 30.300 -0.024 0.000 0.842 184 R HN 0.314 nan 8.270 nan 0.000 0.430 185 L N 0.895 122.109 121.223 -0.015 0.000 2.103 185 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 185 L C 1.815 178.639 176.870 -0.077 0.000 1.080 185 L CA 2.254 57.086 54.840 -0.014 0.000 0.764 185 L CB -0.500 41.629 42.059 0.117 0.000 0.890 185 L HN 0.439 nan 8.230 nan 0.000 0.435 186 T N -0.809 113.718 114.554 -0.045 0.000 2.590 186 T HA -0.273 4.077 4.350 -0.000 0.000 0.257 186 T C 1.740 176.374 174.700 -0.111 0.000 1.080 186 T CA 1.518 63.583 62.100 -0.059 0.000 1.180 186 T CB -0.323 68.531 68.868 -0.023 0.000 0.865 186 T HN 0.276 nan 8.240 nan 0.000 0.403 187 K N 0.873 121.212 120.400 -0.102 0.000 2.242 187 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 187 K C 2.365 178.858 176.600 -0.179 0.000 1.045 187 K CA 1.474 57.691 56.287 -0.117 0.000 0.930 187 K CB -0.113 32.334 32.500 -0.088 0.000 0.726 187 K HN 0.417 nan 8.250 nan 0.000 0.462 188 Q N 0.060 119.699 119.800 -0.268 0.000 2.079 188 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 188 Q C 2.115 177.799 176.000 -0.527 0.000 0.974 188 Q CA 1.660 57.171 55.803 -0.488 0.000 0.840 188 Q CB -0.020 28.233 28.738 -0.808 0.000 0.898 188 Q HN 0.396 nan 8.270 nan 0.000 0.430 189 I N 0.391 120.730 120.570 -0.385 0.000 2.202 189 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 189 I C 2.426 178.450 176.117 -0.156 0.000 1.091 189 I CA 0.739 61.920 61.300 -0.198 0.000 1.368 189 I CB -0.546 37.389 38.000 -0.108 0.000 1.058 189 I HN 0.145 nan 8.210 nan 0.000 0.410 190 A N 1.029 123.750 122.820 -0.165 0.000 1.852 190 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 190 A C 2.485 179.985 177.584 -0.141 0.000 1.215 190 A CA 2.526 54.467 52.037 -0.160 0.000 0.641 190 A CB -1.289 17.620 19.000 -0.152 0.000 0.838 190 A HN 0.203 nan 8.150 nan 0.000 0.450 191 V N -0.198 119.636 119.914 -0.133 0.000 2.231 191 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 191 V C 3.056 179.105 176.094 -0.075 0.000 1.054 191 V CA 2.330 64.570 62.300 -0.099 0.000 1.015 191 V CB -1.323 30.441 31.823 -0.097 0.000 0.638 191 V HN 0.703 nan 8.190 nan 0.000 0.444 192 A N -0.940 121.837 122.820 -0.071 0.000 2.148 192 A HA -0.217 4.103 4.320 -0.000 0.000 0.222 192 A C 2.069 179.640 177.584 -0.021 0.000 1.161 192 A CA 2.145 54.185 52.037 0.005 0.000 0.662 192 A CB -0.595 18.480 19.000 0.125 0.000 0.799 192 A HN 0.618 nan 8.150 nan 0.000 0.466 193 I N -1.583 118.945 120.570 -0.070 0.000 2.927 193 I HA -0.094 4.076 4.170 -0.000 0.000 0.268 193 I C 2.399 178.450 176.117 -0.111 0.000 1.153 193 I CA 1.126 62.357 61.300 -0.114 0.000 1.459 193 I CB -0.337 37.561 38.000 -0.169 0.000 1.149 193 I HN 0.231 nan 8.210 nan 0.000 0.443 194 T N 0.764 115.265 114.554 -0.088 0.000 2.622 194 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 194 T C 1.587 176.265 174.700 -0.036 0.000 1.047 194 T CA 1.567 63.632 62.100 -0.058 0.000 1.159 194 T CB -0.476 68.365 68.868 -0.046 0.000 0.863 194 T HN 0.411 nan 8.240 nan 0.000 0.422 195 E N 1.488 121.670 120.200 -0.030 0.000 2.265 195 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 195 E C 2.320 178.914 176.600 -0.010 0.000 0.996 195 E CA 0.804 57.196 56.400 -0.013 0.000 0.832 195 E CB -0.199 29.497 29.700 -0.007 0.000 0.756 195 E HN 0.566 nan 8.360 nan 0.000 0.491 196 A N 0.619 123.424 122.820 -0.025 0.000 1.997 196 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 196 A C 1.948 179.518 177.584 -0.022 0.000 1.178 196 A CA 0.345 52.369 52.037 -0.022 0.000 0.698 196 A CB 0.142 19.122 19.000 -0.033 0.000 0.842 196 A HN 0.119 nan 8.150 nan 0.000 0.458 197 L N -2.086 119.111 121.223 -0.043 0.000 2.731 197 L HA 0.222 4.562 4.340 -0.000 0.000 0.240 197 L C 0.124 177.005 176.870 0.019 0.000 1.120 197 L CA -0.247 54.579 54.840 -0.023 0.000 0.913 197 L CB 0.190 42.196 42.059 -0.089 0.000 1.213 197 L HN 0.292 nan 8.230 nan 0.000 0.515 198 R N 0.051 120.560 120.500 0.015 0.000 3.188 198 R HA -0.153 4.187 4.340 -0.000 0.000 0.247 198 R C -2.400 173.930 176.300 0.050 0.000 0.918 198 R CA -0.017 56.102 56.100 0.031 0.000 0.629 198 R CB -1.701 28.624 30.300 0.041 0.000 1.087 198 R HN 0.281 nan 8.270 nan 0.000 0.462 199 P HA 0.181 nan 4.420 nan 0.000 0.280 199 P C 0.156 177.513 177.300 0.096 0.000 1.272 199 P CA -0.153 63.017 63.100 0.117 0.000 0.819 199 P CB 1.341 33.168 31.700 0.212 0.000 1.122 200 A N 0.731 123.610 122.820 0.098 0.000 2.121 200 A HA 0.345 4.665 4.320 -0.000 0.000 0.218 200 A C 1.079 178.734 177.584 0.118 0.000 1.154 200 A CA 1.442 53.524 52.037 0.074 0.000 0.679 200 A CB -1.087 17.935 19.000 0.036 0.000 0.795 200 A HN 0.806 nan 8.150 nan 0.000 0.458 201 G N -2.436 106.481 108.800 0.194 0.000 2.473 201 G HA2 0.473 4.433 3.960 -0.000 0.000 0.298 201 G HA3 0.473 4.433 3.960 -0.000 0.000 0.298 201 G C -1.609 173.418 174.900 0.212 0.000 1.575 201 G CA -0.208 45.069 45.100 0.294 0.000 0.846 201 G HN 0.445 nan 8.290 nan 0.000 0.585 202 V N -0.031 119.778 119.914 -0.174 0.000 2.735 202 V HA 0.949 5.069 4.120 -0.000 0.000 0.310 202 V C 0.496 175.848 176.094 -1.237 0.000 1.061 202 V CA -0.014 61.918 62.300 -0.614 0.000 0.913 202 V CB 2.221 33.854 31.823 -0.317 0.000 1.005 202 V HN 1.486 nan 8.190 nan 0.000 0.428 203 G N 2.300 110.167 108.800 -1.555 0.000 2.723 203 G HA2 0.634 4.594 3.960 -0.000 0.000 0.295 203 G HA3 0.634 4.594 3.960 -0.000 0.000 0.295 203 G C -1.704 172.728 174.900 -0.778 0.000 1.464 203 G CA -0.375 43.863 45.100 -1.436 0.000 1.012 203 G HN 0.542 nan 8.290 nan 0.000 0.522 204 V N 2.290 121.990 119.914 -0.357 0.000 2.638 204 V HA 0.749 4.869 4.120 -0.000 0.000 0.306 204 V C -0.651 175.472 176.094 0.049 0.000 1.052 204 V CA -0.866 61.376 62.300 -0.097 0.000 0.885 204 V CB 1.756 33.510 31.823 -0.115 0.000 0.999 204 V HN 0.778 nan 8.190 nan 0.000 0.424 205 V N 6.180 126.200 119.914 0.178 0.000 2.808 205 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 205 V C -1.384 174.798 176.094 0.145 0.000 1.099 205 V CA -0.213 62.200 62.300 0.188 0.000 0.920 205 V CB 2.358 34.352 31.823 0.286 0.000 1.014 205 V HN 0.616 nan 8.190 nan 0.000 0.425 206 V N 6.381 126.354 119.914 0.097 0.000 2.735 206 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 206 V C -0.653 175.498 176.094 0.095 0.000 1.061 206 V CA -0.522 61.814 62.300 0.060 0.000 0.913 206 V CB 2.146 34.005 31.823 0.061 0.000 1.005 206 V HN 1.026 nan 8.190 nan 0.000 0.428 207 E N 3.600 123.854 120.200 0.090 0.000 2.272 207 E HA 0.899 5.249 4.350 -0.000 0.000 0.269 207 E C -0.869 175.808 176.600 0.129 0.000 0.877 207 E CA -0.955 55.514 56.400 0.114 0.000 0.755 207 E CB 2.783 32.556 29.700 0.121 0.000 1.192 207 E HN 0.844 nan 8.360 nan 0.000 0.422 208 A N 1.662 124.589 122.820 0.179 0.000 2.608 208 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 208 A C -1.004 176.750 177.584 0.283 0.000 1.066 208 A CA -0.958 51.218 52.037 0.232 0.000 0.676 208 A CB 1.738 20.948 19.000 0.349 0.000 1.277 208 A HN 0.517 nan 8.150 nan 0.000 0.413 209 T N 1.365 116.068 114.554 0.249 0.000 2.744 209 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 209 T C -0.347 174.539 174.700 0.311 0.000 0.957 209 T CA -0.104 62.135 62.100 0.232 0.000 1.002 209 T CB 0.161 69.112 68.868 0.138 0.000 0.919 209 T HN 0.537 nan 8.240 nan 0.000 0.468 210 H N 3.042 122.169 119.070 0.095 0.000 2.620 210 H HA 0.176 4.732 4.556 -0.000 0.000 0.313 210 H C 0.968 176.343 175.328 0.078 0.000 1.075 210 H CA -0.714 55.401 56.048 0.111 0.000 1.397 210 H CB 1.314 31.092 29.762 0.026 0.000 1.446 210 H HN 0.516 nan 8.280 nan 0.000 0.493 211 M N 2.508 122.210 119.600 0.171 0.000 2.358 211 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 211 M C 1.769 178.103 176.300 0.057 0.000 1.064 211 M CA 1.137 56.492 55.300 0.092 0.000 1.093 211 M CB -0.064 32.573 32.600 0.061 0.000 1.401 211 M HN 0.648 nan 8.290 nan 0.000 0.440 212 C N -0.363 118.976 119.300 0.065 0.000 2.432 212 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 212 C C 2.500 177.454 174.990 -0.059 0.000 1.249 212 C CA 1.014 59.993 59.018 -0.065 0.000 1.725 212 C CB -1.255 26.388 27.740 -0.162 0.000 2.028 212 C HN 0.590 nan 8.230 nan 0.000 0.477 213 M N 0.532 120.132 119.600 -0.000 0.000 2.073 213 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 213 M C 2.243 178.544 176.300 0.000 0.000 1.079 213 M CA 1.305 56.600 55.300 -0.010 0.000 1.131 213 M CB -0.952 31.647 32.600 -0.001 0.000 1.316 213 M HN 0.181 nan 8.290 nan 0.000 0.415 214 V N 0.346 120.275 119.914 0.025 0.000 3.284 214 V HA -0.202 3.918 4.120 -0.000 0.000 0.273 214 V C 1.447 177.550 176.094 0.014 0.000 1.178 214 V CA 1.426 63.741 62.300 0.024 0.000 1.177 214 V CB -0.339 31.510 31.823 0.043 0.000 0.793 214 V HN 0.428 nan 8.190 nan 0.000 0.536 215 M N -1.353 118.250 119.600 0.004 0.000 2.953 215 M HA 0.272 4.752 4.480 -0.000 0.000 0.166 215 M C 0.926 177.217 176.300 -0.015 0.000 2.045 215 M CA -0.190 55.109 55.300 -0.003 0.000 1.492 215 M CB 0.336 32.936 32.600 0.000 0.000 1.172 215 M HN 0.205 nan 8.290 nan 0.000 0.615 216 R N 0.616 121.097 120.500 -0.031 0.000 3.064 216 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 216 R C 0.965 177.236 176.300 -0.049 0.000 1.182 216 R CA 0.914 56.988 56.100 -0.043 0.000 1.155 216 R CB -0.997 29.262 30.300 -0.068 0.000 1.112 216 R HN 0.653 nan 8.270 nan 0.000 0.564 217 G N -0.999 107.771 108.800 -0.050 0.000 4.230 217 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.340 217 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.340 217 G C 0.662 175.547 174.900 -0.025 0.000 1.315 217 G CA 2.197 47.273 45.100 -0.041 0.000 1.033 217 G HN 1.281 nan 8.290 nan 0.000 0.741 218 V N -2.932 116.969 119.914 -0.023 0.000 5.190 218 V HA 0.804 4.924 4.120 -0.000 0.000 0.160 218 V C 1.118 177.206 176.094 -0.009 0.000 0.952 218 V CA 1.916 64.208 62.300 -0.014 0.000 1.434 218 V CB 0.736 32.551 31.823 -0.012 0.000 2.359 218 V HN 1.833 nan 8.190 nan 0.000 0.356 219 Q N -1.033 118.764 119.800 -0.005 0.000 1.469 219 Q HA 0.193 4.533 4.340 -0.000 0.000 0.142 219 Q C -0.120 175.882 176.000 0.004 0.000 0.735 219 Q CA -0.054 55.749 55.803 0.000 0.000 0.682 219 Q CB -0.917 27.822 28.738 0.001 0.000 1.162 219 Q HN 0.621 nan 8.270 nan 0.000 0.341 220 K N 2.105 122.506 120.400 0.001 0.000 2.258 220 K HA -0.027 4.293 4.320 -0.000 0.000 0.266 220 K C 0.147 176.753 176.600 0.010 0.000 1.204 220 K CA 0.396 56.684 56.287 0.002 0.000 1.206 220 K CB 0.027 32.525 32.500 -0.003 0.000 0.854 220 K HN 0.427 nan 8.250 nan 0.000 0.453 221 M N 1.995 121.603 119.600 0.013 0.000 2.154 221 M HA -0.015 4.465 4.480 -0.000 0.000 0.251 221 M C 0.554 176.867 176.300 0.022 0.000 1.200 221 M CA 0.888 56.200 55.300 0.021 0.000 0.967 221 M CB 0.524 33.136 32.600 0.020 0.000 1.362 221 M HN 0.863 nan 8.290 nan 0.000 0.522 222 N N -0.776 117.941 118.700 0.029 0.000 2.292 222 N HA -0.219 4.521 4.740 -0.000 0.000 0.219 222 N C 0.137 175.667 175.510 0.032 0.000 1.011 222 N CA 1.641 54.708 53.050 0.029 0.000 2.776 222 N CB -1.419 37.080 38.487 0.021 0.000 0.819 222 N HN 0.839 nan 8.380 nan 0.000 0.457 223 S N 1.693 117.407 115.700 0.024 0.000 3.265 223 S HA -0.196 4.274 4.470 -0.000 0.000 0.158 223 S C 0.212 174.827 174.600 0.025 0.000 0.464 223 S CA 0.941 59.149 58.200 0.014 0.000 1.600 223 S CB -0.571 62.631 63.200 0.003 0.000 0.942 223 S HN 0.357 nan 8.310 nan 0.000 0.399 224 K N 1.535 121.958 120.400 0.038 0.000 2.326 224 K HA 0.241 4.561 4.320 -0.000 0.000 0.275 224 K C 0.282 176.902 176.600 0.034 0.000 1.018 224 K CA 0.062 56.386 56.287 0.061 0.000 0.962 224 K CB 0.492 33.029 32.500 0.063 0.000 0.953 224 K HN 0.515 nan 8.250 nan 0.000 0.475 225 T N 0.411 114.991 114.554 0.045 0.000 2.848 225 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 225 T C -0.653 174.073 174.700 0.044 0.000 0.995 225 T CA -0.888 61.212 62.100 -0.000 0.000 0.970 225 T CB 1.281 70.085 68.868 -0.108 0.000 0.976 225 T HN 0.192 nan 8.240 nan 0.000 0.441 226 V N 3.421 123.356 119.914 0.036 0.000 2.732 226 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 226 V C 0.422 176.542 176.094 0.044 0.000 1.053 226 V CA -0.711 61.623 62.300 0.057 0.000 0.957 226 V CB 1.783 33.642 31.823 0.061 0.000 1.018 226 V HN 1.246 nan 8.190 nan 0.000 0.452 227 T N -0.502 114.086 114.554 0.057 0.000 3.237 227 T HA 0.552 4.902 4.350 -0.000 0.000 0.319 227 T C -0.466 174.265 174.700 0.052 0.000 1.037 227 T CA -0.451 61.673 62.100 0.040 0.000 1.048 227 T CB 1.362 70.245 68.868 0.025 0.000 1.081 227 T HN 0.804 nan 8.240 nan 0.000 0.455 228 S N 1.884 117.613 115.700 0.049 0.000 2.738 228 S HA 0.854 5.324 4.470 -0.000 0.000 0.284 228 S C 0.050 174.658 174.600 0.014 0.000 1.146 228 S CA -0.820 57.413 58.200 0.055 0.000 0.997 228 S CB 1.632 64.879 63.200 0.078 0.000 1.081 228 S HN 1.276 nan 8.310 nan 0.000 0.553 229 T N 1.220 115.766 114.554 -0.013 0.000 3.865 229 T HA 0.202 4.552 4.350 -0.000 0.000 0.234 229 T C -1.273 173.367 174.700 -0.099 0.000 0.584 229 T CA -0.561 61.510 62.100 -0.048 0.000 1.058 229 T CB -0.589 68.243 68.868 -0.060 0.000 1.174 229 T HN 0.531 nan 8.240 nan 0.000 0.514 230 M N 4.077 123.635 119.600 -0.070 0.000 2.211 230 M HA 0.545 5.025 4.480 -0.000 0.000 0.356 230 M C -0.215 176.049 176.300 -0.061 0.000 1.216 230 M CA -0.414 54.830 55.300 -0.094 0.000 1.134 230 M CB 0.684 33.310 32.600 0.042 0.000 1.564 230 M HN 0.447 nan 8.290 nan 0.000 0.463 231 L N 0.846 122.014 121.223 -0.092 0.000 2.354 231 L HA 0.830 5.170 4.340 -0.000 0.000 0.264 231 L C 0.906 177.806 176.870 0.049 0.000 1.008 231 L CA -0.629 54.190 54.840 -0.036 0.000 0.819 231 L CB 1.919 43.932 42.059 -0.077 0.000 1.339 231 L HN 0.956 nan 8.230 nan 0.000 0.420 232 G N 0.798 109.632 108.800 0.056 0.000 2.575 232 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 232 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 232 G C 0.851 175.822 174.900 0.118 0.000 1.264 232 G CA -0.086 45.066 45.100 0.086 0.000 0.935 232 G HN 0.486 nan 8.290 nan 0.000 0.568 233 V N -0.180 119.798 119.914 0.106 0.000 2.311 233 V HA -0.318 3.802 4.120 -0.000 0.000 0.256 233 V C 2.640 178.743 176.094 0.015 0.000 1.077 233 V CA 3.376 65.692 62.300 0.028 0.000 1.067 233 V CB -1.013 30.776 31.823 -0.055 0.000 0.659 233 V HN 0.531 nan 8.190 nan 0.000 0.451 234 F N -0.168 119.747 119.950 -0.058 0.000 2.161 234 F HA -0.131 4.396 4.527 0.000 0.000 0.300 234 F C 2.599 178.373 175.800 -0.042 0.000 1.089 234 F CA 2.028 59.987 58.000 -0.069 0.000 1.282 234 F CB -0.468 38.448 39.000 -0.141 0.000 1.010 234 F HN -0.013 nan 8.300 nan 0.000 0.485 235 R N 0.268 120.864 120.500 0.159 0.000 2.052 235 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 235 R C 2.033 178.360 176.300 0.046 0.000 1.149 235 R CA 1.114 57.262 56.100 0.080 0.000 0.962 235 R CB -0.144 30.189 30.300 0.054 0.000 0.856 235 R HN 0.261 nan 8.270 nan 0.000 0.433 236 E N 0.719 120.941 120.200 0.035 0.000 1.969 236 E HA -0.202 4.148 4.350 -0.000 0.000 0.204 236 E C 0.174 176.774 176.600 -0.001 0.000 0.982 236 E CA 0.925 57.333 56.400 0.013 0.000 0.871 236 E CB -0.440 29.265 29.700 0.008 0.000 0.815 236 E HN 0.211 nan 8.360 nan 0.000 0.527 237 D N 1.901 122.289 120.400 -0.021 0.000 2.455 237 D HA -0.061 4.579 4.640 -0.000 0.000 0.265 237 D C -1.628 174.648 176.300 -0.040 0.000 1.284 237 D CA -0.781 53.194 54.000 -0.041 0.000 0.944 237 D CB 0.837 41.594 40.800 -0.072 0.000 1.121 237 D HN -0.044 nan 8.370 nan 0.000 0.525 238 P HA -0.132 nan 4.420 nan 0.000 0.237 238 P C 0.689 177.980 177.300 -0.015 0.000 1.178 238 P CA 0.507 63.604 63.100 -0.005 0.000 0.766 238 P CB 0.416 32.117 31.700 0.002 0.000 0.876 239 K N 0.320 120.697 120.400 -0.038 0.000 1.995 239 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 239 K C 2.284 178.842 176.600 -0.070 0.000 1.041 239 K CA 2.096 58.357 56.287 -0.044 0.000 0.942 239 K CB -1.722 30.748 32.500 -0.050 0.000 0.731 239 K HN 0.239 nan 8.250 nan 0.000 0.439 240 T N 0.371 114.843 114.554 -0.136 0.000 2.721 240 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 240 T C 2.097 176.662 174.700 -0.226 0.000 1.038 240 T CA 1.699 63.649 62.100 -0.250 0.000 1.145 240 T CB -0.237 68.366 68.868 -0.443 0.000 0.858 240 T HN 0.241 nan 8.240 nan 0.000 0.459 241 R N 1.298 121.731 120.500 -0.113 0.000 2.075 241 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 241 R C 2.628 179.030 176.300 0.170 0.000 1.126 241 R CA 1.640 57.791 56.100 0.085 0.000 0.963 241 R CB -0.326 30.041 30.300 0.111 0.000 0.858 241 R HN 0.641 nan 8.270 nan 0.000 0.435 242 E N 0.580 120.829 120.200 0.081 0.000 2.072 242 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 242 E C 1.766 178.405 176.600 0.065 0.000 0.985 242 E CA 1.532 57.975 56.400 0.072 0.000 0.801 242 E CB -0.022 29.696 29.700 0.030 0.000 0.750 242 E HN 0.604 nan 8.360 nan 0.000 0.452 243 E N -0.234 119.992 120.200 0.042 0.000 2.204 243 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 243 E C 1.932 178.578 176.600 0.077 0.000 0.989 243 E CA 0.681 57.096 56.400 0.026 0.000 0.824 243 E CB -0.414 29.279 29.700 -0.012 0.000 0.756 243 E HN 0.274 nan 8.360 nan 0.000 0.477 244 F N 1.901 121.854 119.950 0.004 0.000 2.014 244 F HA -0.118 4.409 4.527 -0.000 0.000 0.295 244 F C 1.922 177.761 175.800 0.065 0.000 1.145 244 F CA 1.632 59.688 58.000 0.093 0.000 1.178 244 F CB -0.651 38.516 39.000 0.278 0.000 0.972 244 F HN -0.024 nan 8.300 nan 0.000 0.476 245 L N 0.364 121.614 121.223 0.046 0.000 2.302 245 L HA -0.316 4.024 4.340 -0.000 0.000 0.218 245 L C 2.272 179.047 176.870 -0.159 0.000 1.100 245 L CA 1.938 56.719 54.840 -0.097 0.000 0.774 245 L CB -1.253 40.848 42.059 0.070 0.000 0.896 245 L HN 0.540 nan 8.230 nan 0.000 0.439 246 T N -4.624 109.858 114.554 -0.120 0.000 2.983 246 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 246 T C 1.707 176.323 174.700 -0.139 0.000 1.037 246 T CA -0.117 61.920 62.100 -0.105 0.000 1.142 246 T CB -0.094 68.741 68.868 -0.056 0.000 0.876 246 T HN -0.000 nan 8.240 nan 0.000 0.455 247 L N 2.127 123.258 121.223 -0.153 0.000 2.456 247 L HA 0.282 4.622 4.340 -0.000 0.000 0.224 247 L C 2.225 178.961 176.870 -0.223 0.000 1.148 247 L CA 1.116 55.870 54.840 -0.144 0.000 0.825 247 L CB -1.041 40.963 42.059 -0.091 0.000 0.937 247 L HN 0.606 nan 8.230 nan 0.000 0.450 248 I N -4.606 115.745 120.570 -0.366 0.000 3.793 248 I HA -0.006 4.164 4.170 -0.000 0.000 0.315 248 I C 2.131 178.021 176.117 -0.379 0.000 1.275 248 I CA 0.298 61.323 61.300 -0.458 0.000 1.214 248 I CB -0.085 37.488 38.000 -0.712 0.000 1.018 248 I HN 0.027 nan 8.210 nan 0.000 0.439 249 R N 1.440 121.792 120.500 -0.247 0.000 2.105 249 R HA 0.157 4.497 4.340 -0.000 0.000 0.214 249 R C 1.539 177.760 176.300 -0.132 0.000 1.091 249 R CA 0.851 56.846 56.100 -0.174 0.000 1.007 249 R CB -0.064 30.164 30.300 -0.120 0.000 0.912 249 R HN 0.552 nan 8.270 nan 0.000 0.450 250 S N 0.000 115.630 115.700 -0.117 0.000 2.498 250 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 250 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 250 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517