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 1xvl_1_B DATA FIRST_RESID 53 DATA SEQUENCE EKKKVLTTFT VLADMVQNVA GDKLVVESIT RIGAEIHGYE PTPSDIVKAQ DATA SEQUENCE DADLILYNGM NLERWFEQFL GNVKDVPSVV LTEGIEPIPI ADGPYTDKPN DATA SEQUENCE PHAWMSPRNA LVYVENIRQA FVELDPDNAK YYNANAAVYS EQLKAIDRQL DATA SEQUENCE GADLEQVPAN QRFLVScEGA FSYLARDYGM EEIYMWPINA EQQFTPKQVQ DATA SEQUENCE TVIEEVKTNN VPTIFcESTV SDKGQKQVAQ ATGARFGGNL YVDSLSTEEG DATA SEQUENCE PVPTFLDLLE YDARVITNGL L 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 53 E HA 0.000 nan 4.350 nan 0.000 0.291 53 E C 0.000 176.580 176.600 -0.033 0.000 1.382 53 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 53 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 54 K N 1.687 122.063 120.400 -0.040 0.000 2.414 54 K HA 0.227 4.531 4.320 -0.027 0.000 0.272 54 K C 0.143 176.714 176.600 -0.049 0.000 0.993 54 K CA -0.259 55.999 56.287 -0.048 0.000 0.964 54 K CB 0.419 32.887 32.500 -0.053 0.000 0.925 54 K HN 0.115 nan 8.250 nan 0.000 0.487 55 K N 2.497 122.858 120.400 -0.065 0.000 2.185 55 K HA 0.139 4.443 4.320 -0.027 0.000 0.271 55 K C -0.206 176.347 176.600 -0.078 0.000 1.013 55 K CA -0.158 56.086 56.287 -0.072 0.000 0.943 55 K CB 0.584 33.023 32.500 -0.102 0.000 0.998 55 K HN 0.440 nan 8.250 nan 0.000 0.468 56 K N 1.444 121.813 120.400 -0.052 0.000 2.253 56 K HA 0.299 4.603 4.320 -0.027 0.000 0.277 56 K C -0.516 176.070 176.600 -0.025 0.000 1.053 56 K CA -0.656 55.611 56.287 -0.034 0.000 0.892 56 K CB 1.064 33.557 32.500 -0.011 0.000 1.102 56 K HN 0.152 nan 8.250 nan 0.000 0.469 57 V N 4.808 124.708 119.914 -0.024 0.000 2.350 57 V HA 0.234 4.337 4.120 -0.027 0.000 0.276 57 V C -0.444 175.680 176.094 0.050 0.000 1.028 57 V CA -0.935 61.378 62.300 0.022 0.000 0.860 57 V CB 0.920 32.775 31.823 0.053 0.000 0.990 57 V HN 0.572 nan 8.190 nan 0.000 0.453 58 L N 6.055 127.324 121.223 0.076 0.000 2.295 58 L HA 0.802 5.126 4.340 -0.027 0.000 0.285 58 L C 0.418 177.344 176.870 0.093 0.000 1.035 58 L CA 0.520 55.413 54.840 0.090 0.000 0.806 58 L CB 1.893 44.035 42.059 0.137 0.000 1.214 58 L HN 0.899 nan 8.230 nan 0.000 0.426 59 T N -0.650 113.930 114.554 0.042 0.000 2.924 59 T HA 0.427 4.761 4.350 -0.027 0.000 0.291 59 T C 1.057 175.771 174.700 0.023 0.000 1.045 59 T CA 0.044 62.138 62.100 -0.010 0.000 1.015 59 T CB 1.334 70.115 68.868 -0.145 0.000 1.103 59 T HN 0.722 nan 8.240 nan 0.000 0.496 60 T N 0.225 114.802 114.554 0.038 0.000 2.614 60 T HA 0.095 4.429 4.350 -0.027 0.000 0.263 60 T C 0.837 175.673 174.700 0.227 0.000 1.055 60 T CA 0.804 63.035 62.100 0.219 0.000 1.162 60 T CB -0.971 68.036 68.868 0.231 0.000 0.863 60 T HN 0.783 nan 8.240 nan 0.000 0.414 61 F N 0.426 120.315 119.950 -0.103 0.000 2.585 61 F HA 0.705 5.217 4.527 -0.026 0.000 0.350 61 F C 1.948 177.637 175.800 -0.185 0.000 1.074 61 F CA -0.681 57.229 58.000 -0.150 0.000 1.032 61 F CB 0.828 39.732 39.000 -0.160 0.000 1.330 61 F HN 0.035 nan 8.300 nan 0.000 0.495 62 T N -2.040 112.471 114.554 -0.072 0.000 2.915 62 T HA -0.096 4.238 4.350 -0.027 0.000 0.269 62 T C 1.549 176.070 174.700 -0.298 0.000 1.071 62 T CA 1.409 63.413 62.100 -0.160 0.000 1.132 62 T CB -0.683 68.162 68.868 -0.039 0.000 0.878 62 T HN 0.425 nan 8.240 nan 0.000 0.479 63 V N 1.390 121.052 119.914 -0.420 0.000 2.427 63 V HA 0.000 4.104 4.120 -0.027 0.000 0.248 63 V C 2.771 178.365 176.094 -0.832 0.000 1.051 63 V CA 1.348 63.318 62.300 -0.550 0.000 1.048 63 V CB -0.628 30.840 31.823 -0.592 0.000 0.666 63 V HN 0.486 nan 8.190 nan 0.000 0.456 64 L N -0.127 120.383 121.223 -1.188 0.000 2.141 64 L HA -0.126 4.198 4.340 -0.027 0.000 0.209 64 L C 2.722 179.268 176.870 -0.539 0.000 1.094 64 L CA 1.382 55.666 54.840 -0.927 0.000 0.763 64 L CB -0.783 40.649 42.059 -1.046 0.000 0.908 64 L HN 0.385 nan 8.230 nan 0.000 0.437 65 A N 0.178 122.732 122.820 -0.443 0.000 1.902 65 A HA -0.305 3.999 4.320 -0.027 0.000 0.217 65 A C 1.962 179.424 177.584 -0.203 0.000 1.181 65 A CA 2.235 54.119 52.037 -0.254 0.000 0.623 65 A CB -0.633 18.255 19.000 -0.188 0.000 0.818 65 A HN 0.438 nan 8.150 nan 0.000 0.443 66 D N -1.330 118.946 120.400 -0.207 0.000 2.178 66 D HA -0.105 4.519 4.640 -0.027 0.000 0.202 66 D C 1.936 178.152 176.300 -0.140 0.000 0.974 66 D CA 1.280 55.207 54.000 -0.122 0.000 0.841 66 D CB -0.142 40.630 40.800 -0.046 0.000 0.953 66 D HN 0.452 nan 8.370 nan 0.000 0.478 67 M N -0.284 119.176 119.600 -0.233 0.000 2.064 67 M HA -0.109 4.355 4.480 -0.027 0.000 0.260 67 M C 2.344 178.475 176.300 -0.281 0.000 1.073 67 M CA 1.370 56.540 55.300 -0.217 0.000 1.124 67 M CB -0.156 32.250 32.600 -0.323 0.000 1.326 67 M HN 0.130 nan 8.290 nan 0.000 0.410 68 V N -1.420 118.336 119.914 -0.263 0.000 2.720 68 V HA -0.214 3.890 4.120 -0.027 0.000 0.256 68 V C 1.883 177.910 176.094 -0.112 0.000 1.082 68 V CA 1.749 63.901 62.300 -0.248 0.000 1.101 68 V CB -0.935 30.769 31.823 -0.198 0.000 0.693 68 V HN 0.480 nan 8.190 nan 0.000 0.479 69 Q N 1.568 121.294 119.800 -0.122 0.000 2.123 69 Q HA -0.082 4.242 4.340 -0.027 0.000 0.199 69 Q C 2.101 178.037 176.000 -0.107 0.000 0.966 69 Q CA 2.000 57.762 55.803 -0.068 0.000 0.845 69 Q CB -0.603 28.091 28.738 -0.073 0.000 0.907 69 Q HN 0.721 nan 8.270 nan 0.000 0.439 70 N N -0.680 117.862 118.700 -0.264 0.000 2.381 70 N HA -0.090 4.634 4.740 -0.027 0.000 0.182 70 N C 1.352 176.692 175.510 -0.283 0.000 1.025 70 N CA 1.214 54.042 53.050 -0.369 0.000 0.888 70 N CB 0.316 38.261 38.487 -0.903 0.000 0.965 70 N HN 0.160 nan 8.380 nan 0.000 0.438 71 V N 0.660 120.444 119.914 -0.217 0.000 2.500 71 V HA 0.052 4.156 4.120 -0.027 0.000 0.243 71 V C 2.334 178.580 176.094 0.253 0.000 1.039 71 V CA 1.295 63.581 62.300 -0.023 0.000 1.053 71 V CB -0.583 31.166 31.823 -0.124 0.000 0.695 71 V HN 0.166 nan 8.190 nan 0.000 0.463 72 A N -0.331 122.675 122.820 0.311 0.000 2.066 72 A HA 0.338 4.642 4.320 -0.027 0.000 0.218 72 A C 1.870 179.603 177.584 0.248 0.000 1.157 72 A CA 1.461 53.746 52.037 0.413 0.000 0.670 72 A CB -0.848 18.320 19.000 0.280 0.000 0.804 72 A HN 0.962 nan 8.150 nan 0.000 0.453 73 G N 0.601 109.475 108.800 0.123 0.000 2.596 73 G HA2 -0.394 3.550 3.960 -0.027 0.000 0.295 73 G HA3 -0.394 3.550 3.960 -0.027 0.000 0.295 73 G C 0.304 175.214 174.900 0.016 0.000 1.240 73 G CA 0.822 45.953 45.100 0.051 0.000 0.985 73 G HN 0.923 nan 8.290 nan 0.000 0.555 74 D N 0.350 120.731 120.400 -0.032 0.000 2.349 74 D HA 0.380 5.004 4.640 -0.027 0.000 0.214 74 D C 1.950 178.200 176.300 -0.084 0.000 1.063 74 D CA 1.763 55.731 54.000 -0.054 0.000 0.847 74 D CB -0.413 40.348 40.800 -0.065 0.000 0.933 74 D HN 0.977 nan 8.370 nan 0.000 0.513 75 K N 0.413 120.757 120.400 -0.094 0.000 2.217 75 K HA 0.205 4.509 4.320 -0.027 0.000 0.202 75 K C 1.149 177.725 176.600 -0.040 0.000 1.051 75 K CA 0.673 56.887 56.287 -0.123 0.000 0.952 75 K CB -0.337 32.035 32.500 -0.214 0.000 0.736 75 K HN 0.297 nan 8.250 nan 0.000 0.453 76 L N 0.028 121.247 121.223 -0.008 0.000 2.301 76 L HA 0.580 4.904 4.340 -0.027 0.000 0.264 76 L C -0.457 176.382 176.870 -0.052 0.000 1.016 76 L CA -1.566 53.230 54.840 -0.073 0.000 0.821 76 L CB 2.522 44.447 42.059 -0.223 0.000 1.346 76 L HN 0.183 nan 8.230 nan 0.000 0.429 77 V N 0.174 120.052 119.914 -0.060 0.000 2.513 77 V HA 0.695 4.799 4.120 -0.027 0.000 0.299 77 V C -0.678 175.402 176.094 -0.024 0.000 1.035 77 V CA -0.464 61.815 62.300 -0.035 0.000 0.889 77 V CB 1.732 33.536 31.823 -0.031 0.000 0.988 77 V HN 0.396 nan 8.190 nan 0.000 0.440 78 V N 4.021 123.928 119.914 -0.013 0.000 2.487 78 V HA 0.631 4.735 4.120 -0.027 0.000 0.298 78 V C -0.300 175.785 176.094 -0.016 0.000 1.028 78 V CA -0.327 61.969 62.300 -0.006 0.000 0.860 78 V CB 1.423 33.243 31.823 -0.005 0.000 0.991 78 V HN 1.077 nan 8.190 nan 0.000 0.427 79 E N 1.958 122.153 120.200 -0.008 0.000 2.227 79 E HA 0.648 4.982 4.350 -0.027 0.000 0.268 79 E C -0.795 175.792 176.600 -0.021 0.000 0.907 79 E CA -0.130 56.265 56.400 -0.010 0.000 0.786 79 E CB 2.102 31.808 29.700 0.011 0.000 1.191 79 E HN 0.687 nan 8.360 nan 0.000 0.411 80 S N 3.844 119.522 115.700 -0.037 0.000 2.472 80 S HA 0.335 4.789 4.470 -0.027 0.000 0.303 80 S C 0.981 175.550 174.600 -0.051 0.000 1.099 80 S CA -0.728 57.438 58.200 -0.057 0.000 1.077 80 S CB 0.472 63.623 63.200 -0.083 0.000 1.031 80 S HN 0.563 nan 8.310 nan 0.000 0.487 81 I N 3.011 123.548 120.570 -0.055 0.000 2.353 81 I HA -0.009 4.145 4.170 -0.027 0.000 0.248 81 I C 1.567 177.503 176.117 -0.301 0.000 1.119 81 I CA 0.946 62.169 61.300 -0.129 0.000 1.417 81 I CB -1.384 36.541 38.000 -0.124 0.000 1.078 81 I HN 0.723 nan 8.210 nan 0.000 0.421 82 T N -0.459 113.902 114.554 -0.323 0.000 2.943 82 T HA 0.571 4.905 4.350 -0.027 0.000 0.284 82 T C 0.026 174.633 174.700 -0.155 0.000 1.015 82 T CA -0.732 61.130 62.100 -0.397 0.000 1.042 82 T CB 2.557 71.144 68.868 -0.468 0.000 1.055 82 T HN -0.115 nan 8.240 nan 0.000 0.500 83 R N 1.153 121.594 120.500 -0.099 0.000 2.536 83 R HA 0.511 4.835 4.340 -0.027 0.000 0.279 83 R C 1.712 178.016 176.300 0.005 0.000 1.001 83 R CA -1.484 54.597 56.100 -0.030 0.000 1.027 83 R CB -0.010 30.286 30.300 -0.006 0.000 1.096 83 R HN 0.636 nan 8.270 nan 0.000 0.502 84 I N 0.929 121.511 120.570 0.020 0.000 2.242 84 I HA -0.374 3.780 4.170 -0.027 0.000 0.242 84 I C 1.773 177.938 176.117 0.080 0.000 0.998 84 I CA 2.581 63.911 61.300 0.050 0.000 1.283 84 I CB -1.409 36.617 38.000 0.043 0.000 0.985 84 I HN 0.870 nan 8.210 nan 0.000 0.415 85 G N 0.177 109.019 108.800 0.070 0.000 2.404 85 G HA2 0.056 4.000 3.960 -0.027 0.000 0.214 85 G HA3 0.056 4.000 3.960 -0.027 0.000 0.214 85 G C 0.907 175.860 174.900 0.087 0.000 1.189 85 G CA 0.639 45.789 45.100 0.083 0.000 0.789 85 G HN 0.658 nan 8.290 nan 0.000 0.533 86 A N 1.128 123.990 122.820 0.071 0.000 2.615 86 A HA 0.272 4.576 4.320 -0.027 0.000 0.240 86 A C 0.512 178.155 177.584 0.099 0.000 1.003 86 A CA 0.812 52.897 52.037 0.081 0.000 0.778 86 A CB -0.196 18.828 19.000 0.041 0.000 0.907 86 A HN 0.660 nan 8.150 nan 0.000 0.507 87 E N 2.493 122.771 120.200 0.129 0.000 2.229 87 E HA 0.362 4.696 4.350 -0.027 0.000 0.283 87 E C 0.601 177.317 176.600 0.194 0.000 1.030 87 E CA -0.032 56.469 56.400 0.168 0.000 0.836 87 E CB 0.509 30.306 29.700 0.161 0.000 1.068 87 E HN 0.616 nan 8.360 nan 0.000 0.401 88 I N 0.769 121.450 120.570 0.184 0.000 2.439 88 I HA -0.169 3.985 4.170 -0.027 0.000 0.251 88 I C 1.504 177.832 176.117 0.353 0.000 1.139 88 I CA 0.579 61.979 61.300 0.165 0.000 1.438 88 I CB -0.593 37.311 38.000 -0.159 0.000 1.085 88 I HN 0.530 nan 8.210 nan 0.000 0.427 89 H N 1.903 121.095 119.070 0.203 0.000 2.319 89 H HA -0.044 4.497 4.556 -0.026 0.000 0.299 89 H C 1.866 177.396 175.328 0.337 0.000 1.092 89 H CA 1.673 57.858 56.048 0.228 0.000 1.302 89 H CB -0.108 29.757 29.762 0.172 0.000 1.373 89 H HN 0.561 nan 8.280 nan 0.000 0.497 90 G N -0.611 108.435 108.800 0.410 0.000 3.899 90 G HA2 0.053 3.997 3.960 -0.027 0.000 0.293 90 G HA3 0.053 3.997 3.960 -0.027 0.000 0.293 90 G C -0.306 174.704 174.900 0.184 0.000 1.054 90 G CA -0.467 44.816 45.100 0.304 0.000 0.846 90 G HN 0.220 nan 8.290 nan 0.000 0.525 91 Y N 1.359 121.642 120.300 -0.028 0.000 2.683 91 Y HA 0.299 4.833 4.550 -0.027 0.000 0.340 91 Y C 0.089 175.727 175.900 -0.436 0.000 1.245 91 Y CA -0.213 57.665 58.100 -0.370 0.000 1.485 91 Y CB 1.004 39.012 38.460 -0.752 0.000 1.328 91 Y HN 0.133 nan 8.280 nan 0.000 0.603 92 E N 7.827 127.413 120.200 -1.023 0.000 2.149 92 E HA 0.417 4.751 4.350 -0.027 0.000 0.255 92 E C -2.790 173.250 176.600 -0.934 0.000 0.888 92 E CA -2.956 53.025 56.400 -0.698 0.000 0.742 92 E CB 0.588 30.077 29.700 -0.352 0.000 1.164 92 E HN 0.394 nan 8.360 nan 0.000 0.422 93 P HA 0.033 nan 4.420 nan 0.000 0.267 93 P C -0.730 176.481 177.300 -0.149 0.000 1.195 93 P CA 0.183 63.108 63.100 -0.292 0.000 0.773 93 P CB 0.541 32.251 31.700 0.017 0.000 0.837 94 T N -1.526 113.004 114.554 -0.040 0.000 2.908 94 T HA 0.436 4.770 4.350 -0.027 0.000 0.290 94 T C -2.275 172.467 174.700 0.070 0.000 1.034 94 T CA -2.348 59.748 62.100 -0.007 0.000 1.010 94 T CB 1.523 70.377 68.868 -0.023 0.000 1.068 94 T HN 0.040 nan 8.240 nan 0.000 0.481 95 P HA -0.112 nan 4.420 nan 0.000 0.222 95 P C 1.624 178.967 177.300 0.072 0.000 1.142 95 P CA 0.854 63.991 63.100 0.061 0.000 0.788 95 P CB 0.079 31.797 31.700 0.030 0.000 0.767 96 S N -0.719 115.021 115.700 0.068 0.000 2.355 96 S HA -0.153 4.301 4.470 -0.027 0.000 0.222 96 S C 1.679 176.345 174.600 0.109 0.000 1.031 96 S CA 1.470 59.711 58.200 0.068 0.000 0.993 96 S CB -0.853 62.376 63.200 0.049 0.000 0.859 96 S HN 0.074 nan 8.310 nan 0.000 0.453 97 D N 1.116 121.609 120.400 0.155 0.000 2.178 97 D HA 0.007 4.631 4.640 -0.027 0.000 0.202 97 D C 1.903 178.458 176.300 0.425 0.000 0.974 97 D CA 0.851 54.995 54.000 0.240 0.000 0.841 97 D CB -0.286 40.624 40.800 0.183 0.000 0.953 97 D HN 0.472 nan 8.370 nan 0.000 0.478 98 I N 0.394 121.184 120.570 0.366 0.000 2.226 98 I HA -0.193 3.961 4.170 -0.027 0.000 0.245 98 I C 2.424 178.571 176.117 0.049 0.000 1.100 98 I CA 0.661 62.067 61.300 0.177 0.000 1.374 98 I CB -0.114 37.928 38.000 0.069 0.000 1.057 98 I HN -0.131 nan 8.210 nan 0.000 0.413 99 V N 0.743 120.695 119.914 0.063 0.000 3.217 99 V HA -0.178 3.926 4.120 -0.027 0.000 0.264 99 V C 2.368 178.491 176.094 0.049 0.000 1.135 99 V CA 1.414 63.733 62.300 0.031 0.000 1.142 99 V CB -0.380 31.457 31.823 0.024 0.000 0.754 99 V HN 0.333 nan 8.190 nan 0.000 0.484 100 K N -0.038 120.421 120.400 0.098 0.000 2.007 100 K HA -0.070 4.234 4.320 -0.027 0.000 0.206 100 K C 2.232 178.900 176.600 0.113 0.000 1.047 100 K CA 1.336 57.685 56.287 0.105 0.000 0.937 100 K CB -0.306 32.276 32.500 0.137 0.000 0.718 100 K HN 0.449 nan 8.250 nan 0.000 0.438 101 A N 0.976 123.901 122.820 0.176 0.000 1.908 101 A HA -0.258 4.046 4.320 -0.027 0.000 0.218 101 A C 2.056 179.654 177.584 0.023 0.000 1.181 101 A CA 1.898 54.022 52.037 0.144 0.000 0.627 101 A CB -0.694 18.383 19.000 0.128 0.000 0.818 101 A HN 0.418 nan 8.150 nan 0.000 0.445 102 Q N 0.190 119.977 119.800 -0.022 0.000 2.135 102 Q HA -0.168 4.156 4.340 -0.027 0.000 0.204 102 Q C 0.652 176.643 176.000 -0.014 0.000 0.981 102 Q CA 2.038 57.816 55.803 -0.041 0.000 0.856 102 Q CB -0.268 28.440 28.738 -0.049 0.000 0.902 102 Q HN 0.593 nan 8.270 nan 0.000 0.425 103 D N -0.427 119.976 120.400 0.005 0.000 2.328 103 D HA 0.217 4.841 4.640 -0.027 0.000 0.221 103 D C -0.456 175.851 176.300 0.011 0.000 1.072 103 D CA 0.472 54.475 54.000 0.005 0.000 0.850 103 D CB 0.048 40.853 40.800 0.008 0.000 0.922 103 D HN 0.322 nan 8.370 nan 0.000 0.516 104 A N 0.405 123.238 122.820 0.022 0.000 2.304 104 A HA 0.224 4.528 4.320 -0.027 0.000 0.271 104 A C 0.808 178.401 177.584 0.015 0.000 1.091 104 A CA -0.311 51.742 52.037 0.027 0.000 0.812 104 A CB 0.804 19.838 19.000 0.058 0.000 1.056 104 A HN -0.130 nan 8.150 nan 0.000 0.489 105 D N -1.022 119.382 120.400 0.007 0.000 2.367 105 D HA 0.256 4.880 4.640 -0.027 0.000 0.207 105 D C -0.579 175.729 176.300 0.013 0.000 1.034 105 D CA 0.719 54.718 54.000 -0.002 0.000 0.861 105 D CB 0.593 41.377 40.800 -0.026 0.000 0.943 105 D HN 0.251 nan 8.370 nan 0.000 0.515 106 L N 0.628 121.873 121.223 0.037 0.000 2.787 106 L HA 0.330 4.654 4.340 -0.027 0.000 0.260 106 L C -2.050 174.884 176.870 0.108 0.000 0.921 106 L CA -0.370 54.514 54.840 0.073 0.000 0.984 106 L CB 1.673 43.783 42.059 0.085 0.000 1.519 106 L HN -0.238 nan 8.230 nan 0.000 0.452 107 I N 5.608 126.260 120.570 0.137 0.000 2.354 107 I HA 0.443 4.597 4.170 -0.027 0.000 0.292 107 I C -0.931 175.310 176.117 0.206 0.000 0.989 107 I CA -0.785 60.627 61.300 0.187 0.000 1.188 107 I CB 1.547 39.698 38.000 0.251 0.000 1.342 107 I HN 0.341 nan 8.210 nan 0.000 0.457 108 L N 7.896 129.210 121.223 0.151 0.000 2.317 108 L HA 0.544 4.868 4.340 -0.027 0.000 0.281 108 L C -0.653 176.268 176.870 0.086 0.000 1.024 108 L CA -0.695 54.204 54.840 0.099 0.000 0.810 108 L CB 1.121 43.160 42.059 -0.034 0.000 1.240 108 L HN 0.482 nan 8.230 nan 0.000 0.427 109 Y N -0.086 120.038 120.300 -0.294 0.000 2.552 109 Y HA 0.393 4.927 4.550 -0.027 0.000 0.337 109 Y C 0.580 176.287 175.900 -0.322 0.000 1.094 109 Y CA -1.153 56.687 58.100 -0.433 0.000 1.028 109 Y CB 0.680 38.539 38.460 -1.002 0.000 1.321 109 Y HN 0.608 nan 8.280 nan 0.000 0.456 110 N N 1.031 119.581 118.700 -0.251 0.000 2.069 110 N HA 0.020 4.744 4.740 -0.027 0.000 0.191 110 N C 0.933 176.197 175.510 -0.411 0.000 1.031 110 N CA 2.315 55.242 53.050 -0.204 0.000 0.852 110 N CB -0.204 38.337 38.487 0.091 0.000 1.018 110 N HN 1.248 nan 8.380 nan 0.000 0.423 111 G N 0.200 108.755 108.800 -0.408 0.000 2.693 111 G HA2 -0.299 3.645 3.960 -0.027 0.000 0.226 111 G HA3 -0.299 3.645 3.960 -0.027 0.000 0.226 111 G C 0.221 175.016 174.900 -0.175 0.000 1.354 111 G CA 0.168 45.075 45.100 -0.321 0.000 0.873 111 G HN 0.488 nan 8.290 nan 0.000 0.562 112 M N -1.057 118.466 119.600 -0.128 0.000 2.939 112 M HA -0.252 4.212 4.480 -0.027 0.000 0.202 112 M C 0.754 177.011 176.300 -0.072 0.000 0.592 112 M CA 1.863 57.109 55.300 -0.090 0.000 0.749 112 M CB -1.317 31.233 32.600 -0.083 0.000 2.692 112 M HN 2.463 nan 8.290 nan 0.000 0.382 113 N N -1.471 117.190 118.700 -0.065 0.000 2.828 113 N HA -0.235 4.489 4.740 -0.027 0.000 0.248 113 N C 0.253 175.719 175.510 -0.074 0.000 1.044 113 N CA 1.255 54.278 53.050 -0.045 0.000 0.851 113 N CB -0.904 37.569 38.487 -0.022 0.000 1.136 113 N HN 0.657 nan 8.380 nan 0.000 0.572 114 L N 1.598 122.728 121.223 -0.155 0.000 1.943 114 L HA -0.077 4.247 4.340 -0.027 0.000 0.215 114 L C 0.831 177.529 176.870 -0.286 0.000 1.074 114 L CA 2.167 56.825 54.840 -0.303 0.000 0.759 114 L CB -0.572 41.278 42.059 -0.348 0.000 0.888 114 L HN 0.332 nan 8.230 nan 0.000 0.433 115 E N 0.784 120.802 120.200 -0.304 0.000 1.865 115 E HA 0.014 4.348 4.350 -0.027 0.000 0.269 115 E C 0.716 177.065 176.600 -0.417 0.000 1.177 115 E CA -0.196 55.942 56.400 -0.438 0.000 0.932 115 E CB 0.220 29.383 29.700 -0.894 0.000 1.066 115 E HN 0.488 nan 8.360 nan 0.000 0.405 116 R N 1.761 122.220 120.500 -0.069 0.000 2.193 116 R HA -0.081 4.243 4.340 -0.027 0.000 0.229 116 R C 1.513 177.869 176.300 0.093 0.000 1.110 116 R CA 1.661 57.792 56.100 0.052 0.000 0.988 116 R CB -0.115 30.286 30.300 0.168 0.000 0.871 116 R HN 0.677 nan 8.270 nan 0.000 0.458 117 W N -1.107 120.290 121.300 0.162 0.000 2.800 117 W HA 0.006 4.649 4.660 -0.028 0.000 0.249 117 W C 1.057 177.698 176.519 0.203 0.000 1.294 117 W CA -0.360 57.079 57.345 0.156 0.000 1.402 117 W CB -0.904 28.645 29.460 0.148 0.000 1.126 117 W HN -0.085 nan 8.180 nan 0.000 0.652 118 F N 2.402 122.044 119.950 -0.512 0.000 2.293 118 F HA -0.110 4.401 4.527 -0.027 0.000 0.300 118 F C 2.531 178.274 175.800 -0.095 0.000 1.086 118 F CA 2.125 59.885 58.000 -0.399 0.000 1.375 118 F CB -0.290 38.334 39.000 -0.627 0.000 1.045 118 F HN -0.106 nan 8.300 nan 0.000 0.516 119 E N -0.619 119.577 120.200 -0.008 0.000 2.047 119 E HA -0.219 4.115 4.350 -0.027 0.000 0.191 119 E C 2.241 178.802 176.600 -0.065 0.000 0.987 119 E CA 1.045 57.422 56.400 -0.039 0.000 0.799 119 E CB -0.053 29.662 29.700 0.026 0.000 0.752 119 E HN 0.367 nan 8.360 nan 0.000 0.449 120 Q N -0.257 119.557 119.800 0.023 0.000 2.084 120 Q HA -0.170 4.154 4.340 -0.027 0.000 0.202 120 Q C 2.067 178.085 176.000 0.029 0.000 0.978 120 Q CA 1.077 56.906 55.803 0.042 0.000 0.844 120 Q CB -0.338 28.467 28.738 0.112 0.000 0.898 120 Q HN 0.296 nan 8.270 nan 0.000 0.426 121 F N 1.397 121.294 119.950 -0.089 0.000 2.010 121 F HA -0.229 4.282 4.527 -0.026 0.000 0.296 121 F C 2.137 177.766 175.800 -0.286 0.000 1.146 121 F CA 1.293 59.226 58.000 -0.113 0.000 1.181 121 F CB -0.666 38.334 39.000 0.000 0.000 0.965 121 F HN 0.018 nan 8.300 nan 0.000 0.480 122 L N 0.201 121.040 121.223 -0.640 0.000 2.351 122 L HA -0.167 4.157 4.340 -0.027 0.000 0.220 122 L C 2.226 178.847 176.870 -0.414 0.000 1.127 122 L CA 1.413 55.835 54.840 -0.696 0.000 0.786 122 L CB -1.316 40.257 42.059 -0.809 0.000 0.914 122 L HN 0.453 nan 8.230 nan 0.000 0.443 123 G N -0.881 107.741 108.800 -0.297 0.000 2.559 123 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.216 123 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.216 123 G C 1.271 176.064 174.900 -0.177 0.000 1.126 123 G CA 0.279 45.269 45.100 -0.184 0.000 0.778 123 G HN 0.423 nan 8.290 nan 0.000 0.543 124 N N 0.110 118.661 118.700 -0.248 0.000 2.414 124 N HA -0.003 4.721 4.740 -0.027 0.000 0.189 124 N C 0.872 176.249 175.510 -0.221 0.000 1.039 124 N CA 0.088 53.014 53.050 -0.208 0.000 0.889 124 N CB -0.293 38.067 38.487 -0.213 0.000 1.085 124 N HN 0.035 nan 8.380 nan 0.000 0.442 125 V N 3.676 123.394 119.914 -0.327 0.000 2.742 125 V HA -0.182 3.922 4.120 -0.027 0.000 0.302 125 V C 1.772 177.764 176.094 -0.170 0.000 1.133 125 V CA 0.383 62.524 62.300 -0.266 0.000 1.284 125 V CB -0.157 31.463 31.823 -0.339 0.000 0.850 125 V HN 0.292 nan 8.190 nan 0.000 0.494 126 K N 3.674 124.003 120.400 -0.118 0.000 1.974 126 K HA -0.249 4.055 4.320 -0.027 0.000 0.233 126 K C 1.015 177.568 176.600 -0.078 0.000 1.017 126 K CA 2.691 58.929 56.287 -0.081 0.000 1.030 126 K CB -0.047 32.417 32.500 -0.059 0.000 0.728 126 K HN 1.129 nan 8.250 nan 0.000 0.455 127 D N -2.392 117.968 120.400 -0.067 0.000 3.422 127 D HA -0.030 4.594 4.640 -0.027 0.000 0.277 127 D C -0.566 175.713 176.300 -0.035 0.000 1.625 127 D CA -0.290 53.677 54.000 -0.054 0.000 0.811 127 D CB -1.202 39.575 40.800 -0.038 0.000 1.454 127 D HN 0.134 nan 8.370 nan 0.000 0.573 128 V N 2.439 122.330 119.914 -0.038 0.000 2.788 128 V HA 0.183 4.287 4.120 -0.027 0.000 0.307 128 V C -1.742 174.356 176.094 0.006 0.000 1.069 128 V CA -0.474 61.819 62.300 -0.013 0.000 1.173 128 V CB 0.647 32.464 31.823 -0.010 0.000 0.925 128 V HN 0.134 nan 8.190 nan 0.000 0.492 129 P HA 0.118 nan 4.420 nan 0.000 0.268 129 P C -1.019 176.330 177.300 0.083 0.000 1.204 129 P CA 0.092 63.221 63.100 0.047 0.000 0.768 129 P CB 0.864 32.592 31.700 0.047 0.000 0.842 130 S N 2.174 117.942 115.700 0.113 0.000 2.605 130 S HA 0.473 4.927 4.470 -0.027 0.000 0.308 130 S C -0.689 174.078 174.600 0.277 0.000 1.113 130 S CA -0.693 57.629 58.200 0.203 0.000 1.049 130 S CB 0.918 64.220 63.200 0.170 0.000 1.001 130 S HN 0.174 nan 8.310 nan 0.000 0.480 131 V N 3.925 123.998 119.914 0.266 0.000 2.459 131 V HA 0.535 4.639 4.120 -0.027 0.000 0.295 131 V C -0.028 176.039 176.094 -0.045 0.000 1.029 131 V CA -0.869 61.502 62.300 0.119 0.000 0.874 131 V CB 1.722 33.557 31.823 0.020 0.000 0.985 131 V HN 0.837 nan 8.190 nan 0.000 0.438 132 V N 6.599 126.352 119.914 -0.268 0.000 2.432 132 V HA 0.317 4.421 4.120 -0.027 0.000 0.275 132 V C 0.848 176.658 176.094 -0.473 0.000 1.043 132 V CA 0.003 61.890 62.300 -0.689 0.000 0.925 132 V CB 1.322 32.754 31.823 -0.652 0.000 0.985 132 V HN 0.829 nan 8.190 nan 0.000 0.466 133 L N 4.722 125.626 121.223 -0.531 0.000 2.599 133 L HA 0.038 4.362 4.340 -0.027 0.000 0.230 133 L C 2.008 178.424 176.870 -0.756 0.000 1.141 133 L CA 0.444 54.963 54.840 -0.536 0.000 0.877 133 L CB -0.507 41.276 42.059 -0.460 0.000 1.009 133 L HN 0.722 nan 8.230 nan 0.000 0.447 134 T N -1.364 112.827 114.554 -0.605 0.000 3.014 134 T HA -0.091 4.243 4.350 -0.027 0.000 0.263 134 T C 0.785 175.277 174.700 -0.346 0.000 1.078 134 T CA 0.015 61.806 62.100 -0.515 0.000 1.135 134 T CB -0.096 68.567 68.868 -0.342 0.000 0.895 134 T HN 0.297 nan 8.240 nan 0.000 0.480 135 E N 0.879 120.905 120.200 -0.290 0.000 3.311 135 E HA -0.022 4.312 4.350 -0.027 0.000 0.264 135 E C 0.978 177.486 176.600 -0.155 0.000 0.875 135 E CA 0.635 56.921 56.400 -0.191 0.000 0.969 135 E CB -0.332 29.266 29.700 -0.170 0.000 0.910 135 E HN 0.538 nan 8.360 nan 0.000 0.548 136 G N 4.173 112.909 108.800 -0.106 0.000 2.160 136 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.244 136 G HA3 -0.260 3.684 3.960 -0.027 0.000 0.244 136 G C 0.084 174.946 174.900 -0.064 0.000 1.022 136 G CA 0.174 45.230 45.100 -0.074 0.000 0.741 136 G HN 0.540 nan 8.290 nan 0.000 0.508 137 I N 0.884 121.409 120.570 -0.075 0.000 2.410 137 I HA 0.547 4.701 4.170 -0.027 0.000 0.286 137 I C 0.677 176.793 176.117 -0.002 0.000 1.009 137 I CA -0.357 60.919 61.300 -0.040 0.000 1.111 137 I CB 1.448 39.403 38.000 -0.076 0.000 1.262 137 I HN 0.301 nan 8.210 nan 0.000 0.443 138 E N 9.050 129.267 120.200 0.028 0.000 2.328 138 E HA 0.250 4.584 4.350 -0.027 0.000 0.265 138 E C -2.477 174.184 176.600 0.102 0.000 1.057 138 E CA -1.285 55.141 56.400 0.043 0.000 0.916 138 E CB -0.425 29.296 29.700 0.035 0.000 0.993 138 E HN 0.381 nan 8.360 nan 0.000 0.446 139 P HA 0.424 nan 4.420 nan 0.000 0.279 139 P C -0.586 176.764 177.300 0.084 0.000 1.252 139 P CA -0.677 62.518 63.100 0.157 0.000 0.811 139 P CB 0.966 32.721 31.700 0.093 0.000 1.035 140 I N 2.738 123.326 120.570 0.031 0.000 2.353 140 I HA 0.295 4.449 4.170 -0.027 0.000 0.293 140 I C -2.153 173.923 176.117 -0.067 0.000 0.992 140 I CA -2.784 58.419 61.300 -0.160 0.000 1.268 140 I CB 0.766 38.442 38.000 -0.540 0.000 1.387 140 I HN 0.146 nan 8.210 nan 0.000 0.478 141 P HA 0.259 nan 4.420 nan 0.000 0.274 141 P C -0.250 177.050 177.300 -0.001 0.000 1.231 141 P CA -0.366 62.733 63.100 -0.002 0.000 0.790 141 P CB 0.817 32.523 31.700 0.010 0.000 0.951 142 I N 1.069 121.658 120.570 0.032 0.000 2.713 142 I HA 0.182 4.336 4.170 -0.027 0.000 0.300 142 I C 1.284 177.449 176.117 0.081 0.000 1.009 142 I CA -0.404 60.923 61.300 0.046 0.000 1.305 142 I CB 0.796 38.837 38.000 0.069 0.000 1.430 142 I HN 0.401 nan 8.210 nan 0.000 0.546 143 A N 2.511 125.408 122.820 0.128 0.000 2.327 143 A HA 0.279 4.583 4.320 -0.027 0.000 0.228 143 A C 1.070 178.745 177.584 0.151 0.000 1.275 143 A CA 0.752 52.882 52.037 0.155 0.000 0.875 143 A CB -1.190 17.950 19.000 0.235 0.000 0.925 143 A HN 0.898 nan 8.150 nan 0.000 0.493 144 D N -1.318 119.164 120.400 0.138 0.000 2.469 144 D HA 0.458 5.082 4.640 -0.027 0.000 0.213 144 D C 0.661 177.037 176.300 0.126 0.000 1.135 144 D CA 0.717 54.799 54.000 0.137 0.000 0.834 144 D CB 0.375 41.266 40.800 0.152 0.000 1.009 144 D HN 1.275 nan 8.370 nan 0.000 0.507 145 G N -0.260 108.611 108.800 0.119 0.000 2.352 145 G HA2 0.367 4.311 3.960 -0.027 0.000 0.303 145 G HA3 0.367 4.311 3.960 -0.027 0.000 0.303 145 G C -2.643 172.332 174.900 0.126 0.000 1.593 145 G CA 0.161 45.342 45.100 0.135 0.000 0.963 145 G HN -0.055 nan 8.290 nan 0.000 0.685 146 P HA 0.107 nan 4.420 nan 0.000 0.215 146 P C 0.958 178.326 177.300 0.114 0.000 1.134 146 P CA 0.299 63.462 63.100 0.105 0.000 0.894 146 P CB 0.189 31.943 31.700 0.091 0.000 0.805 147 Y N 2.330 122.648 120.300 0.031 0.000 2.844 147 Y HA 0.001 4.534 4.550 -0.028 0.000 0.350 147 Y C 0.735 176.654 175.900 0.032 0.000 1.277 147 Y CA 0.106 58.223 58.100 0.029 0.000 1.478 147 Y CB -1.124 37.353 38.460 0.029 0.000 1.346 147 Y HN -0.185 nan 8.280 nan 0.000 0.660 148 T N 3.367 117.443 114.554 -0.797 0.000 2.830 148 T HA 0.187 4.521 4.350 -0.027 0.000 0.282 148 T C 0.449 174.557 174.700 -0.985 0.000 1.024 148 T CA 2.346 63.979 62.100 -0.778 0.000 1.144 148 T CB -1.469 67.085 68.868 -0.523 0.000 1.035 148 T HN 1.537 nan 8.240 nan 0.000 0.507 149 D N 0.615 120.768 120.400 -0.412 0.000 2.809 149 D HA -0.049 4.575 4.640 -0.027 0.000 0.234 149 D C 0.444 176.672 176.300 -0.120 0.000 1.111 149 D CA 1.695 55.565 54.000 -0.216 0.000 0.726 149 D CB -2.429 38.271 40.800 -0.167 0.000 1.089 149 D HN 0.958 nan 8.370 nan 0.000 0.436 150 K N -1.406 118.933 120.400 -0.102 0.000 2.608 150 K HA 0.509 4.813 4.320 -0.027 0.000 0.209 150 K C -2.455 174.158 176.600 0.021 0.000 1.369 150 K CA 0.809 57.100 56.287 0.007 0.000 1.029 150 K CB 0.411 32.949 32.500 0.062 0.000 1.139 150 K HN 0.675 nan 8.250 nan 0.000 0.623 151 P HA 0.191 nan 4.420 nan 0.000 0.284 151 P C -1.095 176.241 177.300 0.059 0.000 1.258 151 P CA -0.339 62.776 63.100 0.026 0.000 0.824 151 P CB 0.841 32.546 31.700 0.009 0.000 1.038 152 N N 2.354 121.114 118.700 0.099 0.000 2.431 152 N HA 0.079 4.803 4.740 -0.027 0.000 0.265 152 N C -1.536 174.090 175.510 0.193 0.000 1.184 152 N CA -1.417 51.735 53.050 0.170 0.000 0.943 152 N CB 0.506 39.088 38.487 0.159 0.000 1.080 152 N HN 0.231 nan 8.380 nan 0.000 0.477 153 P HA -0.078 nan 4.420 nan 0.000 0.215 153 P C -0.376 176.747 177.300 -0.295 0.000 1.157 153 P CA 1.163 64.179 63.100 -0.140 0.000 0.859 153 P CB 0.076 31.598 31.700 -0.297 0.000 0.786 154 H N -0.126 118.750 119.070 -0.322 0.000 5.271 154 H HA 0.153 4.694 4.556 -0.025 0.000 0.157 154 H C 1.454 176.112 175.328 -1.117 0.000 0.680 154 H CA 0.416 55.846 56.048 -1.029 0.000 1.275 154 H CB -1.260 28.053 29.762 -0.748 0.000 1.393 154 H HN 0.126 nan 8.280 nan 0.000 0.983 155 A N 0.496 122.747 122.820 -0.948 0.000 2.119 155 A HA -0.101 4.203 4.320 -0.027 0.000 0.216 155 A C 1.667 178.899 177.584 -0.586 0.000 1.152 155 A CA 0.512 51.789 52.037 -1.265 0.000 0.708 155 A CB -0.660 17.898 19.000 -0.737 0.000 0.805 155 A HN 0.874 nan 8.150 nan 0.000 0.460 156 W N -2.155 118.914 121.300 -0.385 0.000 2.699 156 W HA 0.122 4.767 4.660 -0.025 0.000 0.249 156 W C 0.883 177.359 176.519 -0.072 0.000 1.280 156 W CA 0.427 57.459 57.345 -0.523 0.000 1.345 156 W CB -0.399 28.605 29.460 -0.759 0.000 1.128 156 W HN 0.046 nan 8.180 nan 0.000 0.642 157 M N 1.627 120.948 119.600 -0.466 0.000 2.704 157 M HA 0.097 4.561 4.480 -0.027 0.000 0.215 157 M C 0.154 176.462 176.300 0.013 0.000 1.156 157 M CA 0.368 55.570 55.300 -0.165 0.000 1.002 157 M CB -1.270 31.139 32.600 -0.319 0.000 1.781 157 M HN 0.111 nan 8.290 nan 0.000 0.486 158 S N 0.038 115.746 115.700 0.014 0.000 2.779 158 S HA 0.413 4.867 4.470 -0.027 0.000 0.293 158 S C -2.053 172.583 174.600 0.060 0.000 1.150 158 S CA -1.214 57.017 58.200 0.052 0.000 1.057 158 S CB 1.585 64.822 63.200 0.061 0.000 1.021 158 S HN -0.032 nan 8.310 nan 0.000 0.485 159 P HA -0.138 nan 4.420 nan 0.000 0.216 159 P C 1.226 178.554 177.300 0.046 0.000 1.154 159 P CA 1.264 64.389 63.100 0.041 0.000 0.865 159 P CB 0.131 31.854 31.700 0.039 0.000 0.789 160 R N -1.031 119.489 120.500 0.034 0.000 2.091 160 R HA -0.113 4.211 4.340 -0.027 0.000 0.238 160 R C 2.102 178.441 176.300 0.065 0.000 1.136 160 R CA 1.512 57.631 56.100 0.033 0.000 0.959 160 R CB -0.735 29.568 30.300 0.006 0.000 0.856 160 R HN 0.240 nan 8.270 nan 0.000 0.437 161 N N 0.376 119.126 118.700 0.084 0.000 2.216 161 N HA -0.071 4.653 4.740 -0.027 0.000 0.183 161 N C 1.590 177.256 175.510 0.260 0.000 1.017 161 N CA 1.328 54.467 53.050 0.147 0.000 0.861 161 N CB -0.275 38.286 38.487 0.124 0.000 0.986 161 N HN 0.214 nan 8.380 nan 0.000 0.428 162 A N 1.192 124.115 122.820 0.172 0.000 2.076 162 A HA -0.072 4.232 4.320 -0.027 0.000 0.220 162 A C 2.269 179.972 177.584 0.199 0.000 1.160 162 A CA 0.838 52.978 52.037 0.171 0.000 0.653 162 A CB -0.605 18.522 19.000 0.212 0.000 0.801 162 A HN 0.222 nan 8.150 nan 0.000 0.455 163 L N -0.839 120.467 121.223 0.137 0.000 2.156 163 L HA -0.110 4.214 4.340 -0.027 0.000 0.208 163 L C 2.396 179.331 176.870 0.108 0.000 1.095 163 L CA 0.735 55.635 54.840 0.101 0.000 0.770 163 L CB -0.366 41.727 42.059 0.058 0.000 0.914 163 L HN 0.268 nan 8.230 nan 0.000 0.439 164 V N -1.247 118.741 119.914 0.124 0.000 2.379 164 V HA -0.289 3.814 4.120 -0.027 0.000 0.245 164 V C 2.154 178.281 176.094 0.056 0.000 1.044 164 V CA 1.595 63.933 62.300 0.063 0.000 1.036 164 V CB -0.710 31.130 31.823 0.029 0.000 0.664 164 V HN 0.284 nan 8.190 nan 0.000 0.453 165 Y N 0.292 120.574 120.300 -0.030 0.000 2.097 165 Y HA -0.256 4.278 4.550 -0.027 0.000 0.282 165 Y C 2.603 178.456 175.900 -0.079 0.000 1.152 165 Y CA 2.107 60.166 58.100 -0.069 0.000 1.136 165 Y CB -0.628 37.799 38.460 -0.057 0.000 0.975 165 Y HN 0.008 nan 8.280 nan 0.000 0.498 166 V N -0.007 120.010 119.914 0.171 0.000 2.380 166 V HA -0.310 3.794 4.120 -0.027 0.000 0.251 166 V C 2.207 178.308 176.094 0.011 0.000 1.063 166 V CA 2.182 64.546 62.300 0.105 0.000 1.055 166 V CB -0.583 31.370 31.823 0.217 0.000 0.657 166 V HN 0.347 nan 8.190 nan 0.000 0.455 167 E N 0.930 121.140 120.200 0.018 0.000 2.028 167 E HA -0.172 4.162 4.350 -0.027 0.000 0.191 167 E C 2.009 178.569 176.600 -0.066 0.000 0.988 167 E CA 1.471 57.863 56.400 -0.014 0.000 0.799 167 E CB -0.399 29.299 29.700 -0.002 0.000 0.755 167 E HN 0.558 nan 8.360 nan 0.000 0.447 168 N N 0.360 119.001 118.700 -0.098 0.000 2.272 168 N HA -0.132 4.592 4.740 -0.027 0.000 0.185 168 N C 1.589 176.987 175.510 -0.187 0.000 1.014 168 N CA 0.917 53.880 53.050 -0.144 0.000 0.870 168 N CB -0.127 38.237 38.487 -0.205 0.000 0.975 168 N HN 0.259 nan 8.380 nan 0.000 0.433 169 I N 0.898 121.328 120.570 -0.232 0.000 2.193 169 I HA -0.141 4.013 4.170 -0.027 0.000 0.240 169 I C 2.473 178.295 176.117 -0.492 0.000 1.084 169 I CA 0.796 61.835 61.300 -0.436 0.000 1.365 169 I CB -0.848 36.882 38.000 -0.450 0.000 1.064 169 I HN 0.173 nan 8.210 nan 0.000 0.410 170 R N 0.895 121.240 120.500 -0.257 0.000 2.073 170 R HA -0.228 4.096 4.340 -0.027 0.000 0.234 170 R C 2.278 178.560 176.300 -0.030 0.000 1.134 170 R CA 1.709 57.746 56.100 -0.105 0.000 0.952 170 R CB -0.225 30.075 30.300 -0.001 0.000 0.850 170 R HN 0.360 nan 8.270 nan 0.000 0.433 171 Q N -0.378 119.395 119.800 -0.046 0.000 2.112 171 Q HA -0.172 4.152 4.340 -0.027 0.000 0.206 171 Q C 1.790 177.795 176.000 0.008 0.000 0.987 171 Q CA 2.324 58.120 55.803 -0.012 0.000 0.858 171 Q CB -0.115 28.602 28.738 -0.034 0.000 0.905 171 Q HN 0.508 nan 8.270 nan 0.000 0.420 172 A N -1.114 121.692 122.820 -0.023 0.000 2.123 172 A HA -0.024 4.280 4.320 -0.027 0.000 0.214 172 A C 1.408 179.101 177.584 0.181 0.000 1.152 172 A CA 0.321 52.384 52.037 0.043 0.000 0.728 172 A CB -0.207 18.797 19.000 0.007 0.000 0.814 172 A HN 0.370 nan 8.150 nan 0.000 0.464 173 F N -0.184 119.666 119.950 -0.167 0.000 2.335 173 F HA -0.030 4.481 4.527 -0.026 0.000 0.296 173 F C 2.323 178.047 175.800 -0.127 0.000 1.091 173 F CA 1.118 58.911 58.000 -0.344 0.000 1.399 173 F CB -0.341 38.191 39.000 -0.780 0.000 1.067 173 F HN 0.177 nan 8.300 nan 0.000 0.520 174 V N -2.982 117.068 119.914 0.227 0.000 3.623 174 V HA 0.071 4.175 4.120 -0.027 0.000 0.271 174 V C 1.777 177.958 176.094 0.145 0.000 1.248 174 V CA 0.990 63.440 62.300 0.251 0.000 1.156 174 V CB -0.034 31.921 31.823 0.220 0.000 0.870 174 V HN 0.159 nan 8.190 nan 0.000 0.453 175 E N 0.658 120.924 120.200 0.110 0.000 2.102 175 E HA -0.021 4.313 4.350 -0.027 0.000 0.190 175 E C 1.879 178.516 176.600 0.063 0.000 0.971 175 E CA 1.343 57.787 56.400 0.074 0.000 0.821 175 E CB 0.295 30.031 29.700 0.061 0.000 0.777 175 E HN 0.663 nan 8.360 nan 0.000 0.460 176 L N 0.724 121.983 121.223 0.059 0.000 2.049 176 L HA 0.049 4.373 4.340 -0.027 0.000 0.203 176 L C 0.940 177.831 176.870 0.035 0.000 1.074 176 L CA 1.483 56.339 54.840 0.027 0.000 0.749 176 L CB 0.312 42.361 42.059 -0.017 0.000 0.907 176 L HN -0.149 nan 8.230 nan 0.000 0.439 177 D N -0.207 120.239 120.400 0.076 0.000 2.517 177 D HA 0.205 4.829 4.640 -0.027 0.000 0.301 177 D C -1.892 174.529 176.300 0.202 0.000 1.202 177 D CA -1.685 52.395 54.000 0.134 0.000 0.910 177 D CB 0.875 41.779 40.800 0.173 0.000 1.021 177 D HN 0.216 nan 8.370 nan 0.000 0.499 178 P HA -0.094 nan 4.420 nan 0.000 0.225 178 P C 0.789 178.135 177.300 0.077 0.000 1.148 178 P CA 0.541 63.709 63.100 0.113 0.000 0.779 178 P CB 0.639 32.383 31.700 0.074 0.000 0.780 179 D N 0.275 120.713 120.400 0.063 0.000 2.149 179 D HA -0.112 4.512 4.640 -0.027 0.000 0.198 179 D C 1.193 177.511 176.300 0.030 0.000 0.990 179 D CA 1.043 55.065 54.000 0.037 0.000 0.839 179 D CB -0.277 40.539 40.800 0.028 0.000 0.948 179 D HN 0.282 nan 8.370 nan 0.000 0.460 180 N N 0.060 118.761 118.700 0.002 0.000 2.214 180 N HA 0.160 4.884 4.740 -0.027 0.000 0.214 180 N C 1.362 176.736 175.510 -0.227 0.000 1.132 180 N CA 0.014 53.020 53.050 -0.073 0.000 0.856 180 N CB 0.926 39.228 38.487 -0.308 0.000 1.020 180 N HN -0.002 nan 8.380 nan 0.000 0.509 181 A N 1.603 124.417 122.820 -0.010 0.000 2.054 181 A HA -0.294 4.010 4.320 -0.027 0.000 0.223 181 A C 2.438 180.040 177.584 0.030 0.000 1.169 181 A CA 2.477 54.587 52.037 0.122 0.000 0.655 181 A CB -0.511 18.561 19.000 0.121 0.000 0.812 181 A HN 0.426 nan 8.150 nan 0.000 0.462 182 K N -1.081 119.259 120.400 -0.101 0.000 1.984 182 K HA -0.101 4.203 4.320 -0.027 0.000 0.209 182 K C 1.851 178.338 176.600 -0.188 0.000 1.046 182 K CA 1.498 57.676 56.287 -0.181 0.000 0.934 182 K CB -1.302 30.995 32.500 -0.338 0.000 0.717 182 K HN 0.621 nan 8.250 nan 0.000 0.438 183 Y N 0.063 120.256 120.300 -0.178 0.000 2.069 183 Y HA -0.290 4.244 4.550 -0.027 0.000 0.278 183 Y C 2.583 178.454 175.900 -0.049 0.000 1.175 183 Y CA 2.066 60.065 58.100 -0.167 0.000 1.134 183 Y CB -0.766 37.519 38.460 -0.292 0.000 0.965 183 Y HN 0.353 nan 8.280 nan 0.000 0.498 184 Y N 0.087 120.525 120.300 0.230 0.000 2.006 184 Y HA -0.313 4.221 4.550 -0.027 0.000 0.266 184 Y C 2.376 178.352 175.900 0.127 0.000 1.133 184 Y CA 1.075 59.293 58.100 0.196 0.000 1.098 184 Y CB -1.421 37.184 38.460 0.243 0.000 0.969 184 Y HN 0.144 nan 8.280 nan 0.000 0.482 185 N N 0.127 118.991 118.700 0.272 0.000 2.073 185 N HA -0.296 4.428 4.740 -0.027 0.000 0.199 185 N C 1.944 177.521 175.510 0.110 0.000 1.023 185 N CA 1.848 54.988 53.050 0.150 0.000 0.880 185 N CB -0.801 37.744 38.487 0.096 0.000 1.052 185 N HN 0.438 nan 8.380 nan 0.000 0.449 186 A N 1.961 124.830 122.820 0.083 0.000 1.851 186 A HA -0.194 4.110 4.320 -0.027 0.000 0.216 186 A C 2.069 179.712 177.584 0.100 0.000 1.195 186 A CA 1.711 53.786 52.037 0.063 0.000 0.622 186 A CB -0.695 18.320 19.000 0.026 0.000 0.831 186 A HN 0.314 nan 8.150 nan 0.000 0.444 187 N N 0.472 119.252 118.700 0.133 0.000 2.094 187 N HA -0.192 4.532 4.740 -0.027 0.000 0.191 187 N C 1.890 177.488 175.510 0.147 0.000 1.023 187 N CA 1.733 54.865 53.050 0.137 0.000 0.857 187 N CB -0.697 37.881 38.487 0.151 0.000 1.013 187 N HN 0.508 nan 8.380 nan 0.000 0.426 188 A N 1.010 123.917 122.820 0.146 0.000 1.940 188 A HA -0.054 4.250 4.320 -0.027 0.000 0.219 188 A C 2.406 180.090 177.584 0.168 0.000 1.176 188 A CA 2.065 54.196 52.037 0.156 0.000 0.631 188 A CB -0.760 18.308 19.000 0.113 0.000 0.814 188 A HN 0.366 nan 8.150 nan 0.000 0.446 189 A N -0.638 122.256 122.820 0.124 0.000 1.841 189 A HA -0.008 4.296 4.320 -0.027 0.000 0.214 189 A C 2.214 179.861 177.584 0.105 0.000 1.195 189 A CA 1.750 53.845 52.037 0.096 0.000 0.611 189 A CB -1.165 17.876 19.000 0.068 0.000 0.835 189 A HN 0.432 nan 8.150 nan 0.000 0.443 190 V N -1.266 118.717 119.914 0.115 0.000 2.324 190 V HA -0.301 3.803 4.120 -0.027 0.000 0.250 190 V C 2.382 178.570 176.094 0.157 0.000 1.060 190 V CA 2.374 64.743 62.300 0.114 0.000 1.042 190 V CB -0.946 30.945 31.823 0.113 0.000 0.650 190 V HN 0.681 nan 8.190 nan 0.000 0.450 191 Y N 1.248 121.574 120.300 0.044 0.000 2.145 191 Y HA -0.215 4.319 4.550 -0.027 0.000 0.286 191 Y C 2.791 178.716 175.900 0.042 0.000 1.145 191 Y CA 1.641 59.768 58.100 0.045 0.000 1.148 191 Y CB -0.513 37.979 38.460 0.054 0.000 0.981 191 Y HN 0.248 nan 8.280 nan 0.000 0.507 192 S N 0.213 115.958 115.700 0.075 0.000 2.370 192 S HA -0.235 4.219 4.470 -0.027 0.000 0.226 192 S C 1.810 176.381 174.600 -0.048 0.000 1.033 192 S CA 1.631 59.822 58.200 -0.015 0.000 1.011 192 S CB -0.380 62.846 63.200 0.044 0.000 0.852 192 S HN 0.564 nan 8.310 nan 0.000 0.457 193 E N 1.122 121.317 120.200 -0.009 0.000 2.118 193 E HA -0.219 4.115 4.350 -0.027 0.000 0.195 193 E C 2.312 178.885 176.600 -0.045 0.000 0.992 193 E CA 1.169 57.561 56.400 -0.013 0.000 0.804 193 E CB -0.210 29.497 29.700 0.011 0.000 0.741 193 E HN 0.615 nan 8.360 nan 0.000 0.458 194 Q N 0.213 119.970 119.800 -0.073 0.000 2.167 194 Q HA -0.080 4.244 4.340 -0.027 0.000 0.202 194 Q C 2.323 178.221 176.000 -0.169 0.000 0.970 194 Q CA 0.766 56.505 55.803 -0.106 0.000 0.855 194 Q CB 0.033 28.712 28.738 -0.097 0.000 0.911 194 Q HN 0.310 nan 8.270 nan 0.000 0.438 195 L N 0.503 121.585 121.223 -0.236 0.000 2.109 195 L HA -0.144 4.180 4.340 -0.027 0.000 0.207 195 L C 2.151 178.955 176.870 -0.111 0.000 1.086 195 L CA 1.037 55.745 54.840 -0.220 0.000 0.760 195 L CB -0.177 41.738 42.059 -0.240 0.000 0.910 195 L HN 0.118 nan 8.230 nan 0.000 0.437 196 K N -0.205 120.150 120.400 -0.075 0.000 2.362 196 K HA -0.094 4.210 4.320 -0.027 0.000 0.200 196 K C 1.992 178.574 176.600 -0.030 0.000 1.046 196 K CA 0.990 57.257 56.287 -0.034 0.000 0.952 196 K CB 0.007 32.495 32.500 -0.020 0.000 0.753 196 K HN 0.293 nan 8.250 nan 0.000 0.466 197 A N 1.737 124.529 122.820 -0.048 0.000 1.850 197 A HA -0.082 4.222 4.320 -0.027 0.000 0.212 197 A C 2.077 179.630 177.584 -0.051 0.000 1.208 197 A CA 0.870 52.882 52.037 -0.042 0.000 0.609 197 A CB -0.463 18.510 19.000 -0.044 0.000 0.860 197 A HN 0.300 nan 8.150 nan 0.000 0.448 198 I N -0.739 119.785 120.570 -0.077 0.000 2.623 198 I HA -0.228 3.926 4.170 -0.027 0.000 0.261 198 I C 1.630 177.705 176.117 -0.070 0.000 1.204 198 I CA 2.164 63.409 61.300 -0.091 0.000 1.444 198 I CB -0.699 37.218 38.000 -0.137 0.000 1.094 198 I HN 0.394 nan 8.210 nan 0.000 0.451 199 D N 1.600 121.985 120.400 -0.026 0.000 2.097 199 D HA -0.197 4.427 4.640 -0.027 0.000 0.197 199 D C 2.206 178.524 176.300 0.030 0.000 0.984 199 D CA 1.278 55.313 54.000 0.060 0.000 0.826 199 D CB 0.029 40.882 40.800 0.087 0.000 0.973 199 D HN 0.455 nan 8.370 nan 0.000 0.460 200 R N 0.166 120.667 120.500 0.001 0.000 2.092 200 R HA -0.094 4.230 4.340 -0.027 0.000 0.231 200 R C 2.539 178.803 176.300 -0.060 0.000 1.119 200 R CA 0.964 57.056 56.100 -0.014 0.000 0.970 200 R CB -0.250 30.043 30.300 -0.012 0.000 0.864 200 R HN 0.324 nan 8.270 nan 0.000 0.440 201 Q N 0.395 120.151 119.800 -0.074 0.000 2.230 201 Q HA -0.105 4.219 4.340 -0.027 0.000 0.202 201 Q C 1.619 177.529 176.000 -0.150 0.000 0.963 201 Q CA 0.864 56.610 55.803 -0.094 0.000 0.866 201 Q CB 0.230 28.920 28.738 -0.080 0.000 0.931 201 Q HN 0.165 nan 8.270 nan 0.000 0.452 202 L N -0.919 120.180 121.223 -0.205 0.000 2.270 202 L HA 0.087 4.411 4.340 -0.027 0.000 0.210 202 L C 1.991 178.505 176.870 -0.594 0.000 1.104 202 L CA 1.432 56.050 54.840 -0.370 0.000 0.804 202 L CB -0.257 41.567 42.059 -0.392 0.000 0.937 202 L HN 0.257 nan 8.230 nan 0.000 0.450 203 G N -1.589 106.948 108.800 -0.438 0.000 2.459 203 G HA2 -0.043 3.901 3.960 -0.027 0.000 0.213 203 G HA3 -0.043 3.901 3.960 -0.027 0.000 0.213 203 G C 1.258 176.058 174.900 -0.166 0.000 1.155 203 G CA 0.396 45.302 45.100 -0.325 0.000 0.811 203 G HN 0.368 nan 8.290 nan 0.000 0.534 204 A N 0.110 122.856 122.820 -0.123 0.000 2.233 204 A HA 0.393 4.697 4.320 -0.027 0.000 0.230 204 A C 0.977 178.506 177.584 -0.093 0.000 1.347 204 A CA 1.110 53.098 52.037 -0.082 0.000 1.087 204 A CB -0.321 18.642 19.000 -0.061 0.000 0.871 204 A HN 0.267 nan 8.150 nan 0.000 0.519 205 D N -1.857 118.469 120.400 -0.123 0.000 2.259 205 D HA 0.121 4.745 4.640 -0.027 0.000 0.301 205 D C 1.340 177.578 176.300 -0.103 0.000 1.149 205 D CA 0.012 53.944 54.000 -0.114 0.000 1.012 205 D CB 0.078 40.793 40.800 -0.142 0.000 1.797 205 D HN 0.281 nan 8.370 nan 0.000 0.513 206 L N 0.829 121.970 121.223 -0.136 0.000 2.558 206 L HA 0.245 4.569 4.340 -0.027 0.000 0.225 206 L C 2.207 179.053 176.870 -0.041 0.000 1.128 206 L CA 0.975 55.761 54.840 -0.090 0.000 0.868 206 L CB -0.142 41.849 42.059 -0.114 0.000 1.006 206 L HN 0.096 nan 8.230 nan 0.000 0.454 207 E N 0.023 120.198 120.200 -0.042 0.000 2.385 207 E HA -0.110 4.224 4.350 -0.027 0.000 0.194 207 E C 1.919 178.512 176.600 -0.012 0.000 1.013 207 E CA 0.357 56.751 56.400 -0.011 0.000 0.866 207 E CB -0.275 29.421 29.700 -0.007 0.000 0.832 207 E HN 0.612 nan 8.360 nan 0.000 0.500 208 Q N -0.614 119.172 119.800 -0.023 0.000 2.137 208 Q HA 0.107 4.430 4.340 -0.027 0.000 0.198 208 Q C 1.273 177.268 176.000 -0.007 0.000 0.960 208 Q CA 0.767 56.559 55.803 -0.017 0.000 0.847 208 Q CB 0.200 28.922 28.738 -0.026 0.000 0.915 208 Q HN 0.459 nan 8.270 nan 0.000 0.448 209 V N 3.552 123.463 119.914 -0.006 0.000 2.508 209 V HA 0.138 4.242 4.120 -0.027 0.000 0.281 209 V C -2.171 173.933 176.094 0.018 0.000 1.041 209 V CA -2.199 60.107 62.300 0.011 0.000 1.016 209 V CB 0.745 32.579 31.823 0.018 0.000 0.984 209 V HN 0.088 nan 8.190 nan 0.000 0.478 210 P HA 0.025 nan 4.420 nan 0.000 0.269 210 P C 0.681 178.000 177.300 0.032 0.000 1.211 210 P CA 0.679 63.795 63.100 0.027 0.000 0.781 210 P CB 0.699 32.418 31.700 0.032 0.000 0.877 211 A N 2.640 125.474 122.820 0.024 0.000 1.859 211 A HA -0.293 4.011 4.320 -0.027 0.000 0.218 211 A C 2.109 179.705 177.584 0.021 0.000 1.209 211 A CA 2.727 54.772 52.037 0.013 0.000 0.639 211 A CB -1.990 17.016 19.000 0.009 0.000 0.835 211 A HN 0.681 nan 8.150 nan 0.000 0.450 212 N N -0.593 118.143 118.700 0.060 0.000 2.573 212 N HA -0.087 4.637 4.740 -0.027 0.000 0.187 212 N C 1.251 176.937 175.510 0.292 0.000 1.107 212 N CA 0.823 53.955 53.050 0.136 0.000 0.918 212 N CB -0.133 38.431 38.487 0.128 0.000 0.966 212 N HN 0.610 nan 8.380 nan 0.000 0.448 213 Q N -0.270 119.652 119.800 0.204 0.000 2.201 213 Q HA 0.195 4.519 4.340 -0.027 0.000 0.236 213 Q C -0.505 175.656 176.000 0.268 0.000 0.857 213 Q CA -0.136 55.833 55.803 0.275 0.000 1.025 213 Q CB 0.549 29.369 28.738 0.135 0.000 1.124 213 Q HN 0.235 nan 8.270 nan 0.000 0.473 214 R N 0.577 121.157 120.500 0.133 0.000 3.171 214 R HA 0.239 4.563 4.340 -0.027 0.000 0.241 214 R C -1.121 175.090 176.300 -0.148 0.000 1.421 214 R CA -0.120 55.982 56.100 0.003 0.000 1.444 214 R CB 0.134 30.394 30.300 -0.067 0.000 1.247 214 R HN -0.021 nan 8.270 nan 0.000 0.636 215 F N 1.997 121.958 119.950 0.019 0.000 2.359 215 F HA 0.246 4.768 4.527 -0.008 0.000 0.369 215 F C 0.162 175.982 175.800 0.033 0.000 1.084 215 F CA -0.778 57.234 58.000 0.021 0.000 1.096 215 F CB 1.085 40.092 39.000 0.012 0.000 1.335 215 F HN 0.223 nan 8.300 nan 0.000 0.457 216 L N 5.495 126.785 121.223 0.111 0.000 2.356 216 L HA 0.429 4.753 4.340 -0.027 0.000 0.282 216 L C -0.510 176.412 176.870 0.087 0.000 1.132 216 L CA -0.418 54.457 54.840 0.059 0.000 0.923 216 L CB 0.299 42.326 42.059 -0.053 0.000 1.278 216 L HN 0.390 nan 8.230 nan 0.000 0.436 217 V N 5.485 125.490 119.914 0.152 0.000 2.407 217 V HA 0.684 4.788 4.120 -0.027 0.000 0.278 217 V C 0.068 176.235 176.094 0.121 0.000 1.037 217 V CA 0.526 62.904 62.300 0.131 0.000 0.900 217 V CB 1.416 33.307 31.823 0.114 0.000 0.983 217 V HN 0.935 nan 8.190 nan 0.000 0.459 218 S N 5.243 120.984 115.700 0.069 0.000 2.880 218 S HA 0.411 4.865 4.470 -0.027 0.000 0.308 218 S C 0.647 175.201 174.600 -0.077 0.000 1.195 218 S CA 0.040 58.255 58.200 0.024 0.000 0.866 218 S CB 1.150 64.310 63.200 -0.067 0.000 1.254 218 S HN 0.701 nan 8.310 nan 0.000 0.571 219 c N 0.824 119.287 118.600 -0.228 0.000 2.602 219 c HA 0.400 4.954 4.570 -0.027 0.000 0.282 219 c C 1.200 174.409 174.090 -1.469 0.000 1.313 219 c CA 0.510 56.364 56.329 -0.793 0.000 1.699 219 c CB -0.978 41.177 42.510 -0.591 0.000 2.124 219 c HN 0.872 nan 8.230 nan 0.000 0.509 220 E N 0.069 119.719 120.200 -0.917 0.000 2.214 220 E HA 0.383 4.717 4.350 -0.027 0.000 0.274 220 E C 0.913 177.220 176.600 -0.488 0.000 0.977 220 E CA 0.031 55.923 56.400 -0.848 0.000 0.827 220 E CB 1.366 30.819 29.700 -0.411 0.000 1.130 220 E HN 0.354 nan 8.360 nan 0.000 0.394 221 G N 2.924 111.314 108.800 -0.683 0.000 2.501 221 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.220 221 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.220 221 G C 1.308 175.942 174.900 -0.444 0.000 1.114 221 G CA 0.750 45.379 45.100 -0.785 0.000 0.757 221 G HN 0.693 nan 8.290 nan 0.000 0.559 222 A N -0.149 122.264 122.820 -0.678 0.000 2.302 222 A HA -0.180 4.124 4.320 -0.027 0.000 0.222 222 A C 1.431 178.457 177.584 -0.929 0.000 1.199 222 A CA 1.643 53.027 52.037 -1.088 0.000 0.693 222 A CB -0.676 17.556 19.000 -1.280 0.000 0.829 222 A HN 0.473 nan 8.150 nan 0.000 0.507 223 F N -1.054 118.768 119.950 -0.213 0.000 2.668 223 F HA 0.175 4.686 4.527 -0.025 0.000 0.301 223 F C 1.837 177.597 175.800 -0.067 0.000 1.106 223 F CA 0.362 58.304 58.000 -0.097 0.000 1.289 223 F CB -0.081 38.873 39.000 -0.076 0.000 1.006 223 F HN 0.071 nan 8.300 nan 0.000 0.535 224 S N -0.434 115.249 115.700 -0.027 0.000 2.383 224 S HA -0.227 4.227 4.470 -0.027 0.000 0.229 224 S C 1.600 176.076 174.600 -0.206 0.000 1.030 224 S CA 1.522 59.638 58.200 -0.140 0.000 1.002 224 S CB -0.456 62.567 63.200 -0.296 0.000 0.829 224 S HN 0.435 nan 8.310 nan 0.000 0.467 225 Y N 1.206 121.460 120.300 -0.077 0.000 2.114 225 Y HA 0.018 4.552 4.550 -0.026 0.000 0.284 225 Y C 2.418 178.279 175.900 -0.065 0.000 1.119 225 Y CA 0.702 58.754 58.100 -0.081 0.000 1.108 225 Y CB -0.918 37.477 38.460 -0.107 0.000 0.995 225 Y HN 0.147 nan 8.280 nan 0.000 0.491 226 L N 0.621 121.942 121.223 0.163 0.000 2.021 226 L HA -0.269 4.055 4.340 -0.027 0.000 0.215 226 L C 2.307 179.273 176.870 0.160 0.000 1.074 226 L CA 2.064 57.016 54.840 0.187 0.000 0.760 226 L CB -1.166 41.059 42.059 0.276 0.000 0.889 226 L HN 0.207 nan 8.230 nan 0.000 0.433 227 A N -0.177 122.716 122.820 0.122 0.000 1.849 227 A HA -0.284 4.020 4.320 -0.027 0.000 0.217 227 A C 2.520 180.100 177.584 -0.006 0.000 1.202 227 A CA 2.126 54.203 52.037 0.068 0.000 0.629 227 A CB -0.929 18.094 19.000 0.039 0.000 0.834 227 A HN 0.527 nan 8.150 nan 0.000 0.447 228 R N -0.016 120.446 120.500 -0.064 0.000 2.113 228 R HA -0.229 4.095 4.340 -0.027 0.000 0.244 228 R C 1.535 177.742 176.300 -0.155 0.000 1.142 228 R CA 2.482 58.518 56.100 -0.106 0.000 0.953 228 R CB -1.122 29.095 30.300 -0.138 0.000 0.860 228 R HN 0.495 nan 8.270 nan 0.000 0.438 229 D N -0.893 119.355 120.400 -0.252 0.000 2.228 229 D HA -0.176 4.448 4.640 -0.027 0.000 0.203 229 D C 0.558 176.384 176.300 -0.790 0.000 0.988 229 D CA 1.243 54.903 54.000 -0.567 0.000 0.864 229 D CB -0.018 40.281 40.800 -0.834 0.000 0.928 229 D HN 0.398 nan 8.370 nan 0.000 0.469 230 Y N -2.325 117.968 120.300 -0.011 0.000 2.626 230 Y HA 0.380 4.913 4.550 -0.028 0.000 0.248 230 Y C 1.625 177.505 175.900 -0.034 0.000 1.147 230 Y CA 0.045 58.133 58.100 -0.020 0.000 1.219 230 Y CB 0.940 39.389 38.460 -0.019 0.000 1.279 230 Y HN -0.058 nan 8.280 nan 0.000 0.541 231 G N 0.332 109.155 108.800 0.038 0.000 2.157 231 G HA2 -0.275 3.669 3.960 -0.027 0.000 0.248 231 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.248 231 G C 0.313 175.190 174.900 -0.039 0.000 0.979 231 G CA 0.126 45.223 45.100 -0.005 0.000 0.650 231 G HN 0.212 nan 8.290 nan 0.000 0.529 232 M N -0.409 119.179 119.600 -0.020 0.000 2.055 232 M HA 0.577 5.041 4.480 -0.027 0.000 0.279 232 M C 0.442 176.647 176.300 -0.158 0.000 1.236 232 M CA 0.115 55.368 55.300 -0.079 0.000 1.074 232 M CB 0.707 33.299 32.600 -0.013 0.000 1.394 232 M HN 0.219 nan 8.290 nan 0.000 0.492 233 E N 0.870 120.911 120.200 -0.265 0.000 2.241 233 E HA 0.196 4.530 4.350 -0.027 0.000 0.263 233 E C -1.487 175.027 176.600 -0.143 0.000 0.882 233 E CA -0.547 55.673 56.400 -0.299 0.000 0.769 233 E CB 1.381 30.688 29.700 -0.655 0.000 1.185 233 E HN 0.535 nan 8.360 nan 0.000 0.415 234 E N 4.757 124.949 120.200 -0.014 0.000 2.283 234 E HA 0.419 4.753 4.350 -0.027 0.000 0.278 234 E C -0.422 176.247 176.600 0.114 0.000 1.027 234 E CA -0.543 55.919 56.400 0.103 0.000 0.843 234 E CB 1.279 31.097 29.700 0.197 0.000 1.062 234 E HN 0.401 nan 8.360 nan 0.000 0.401 235 I N 3.653 124.301 120.570 0.131 0.000 2.468 235 I HA 0.262 4.416 4.170 -0.027 0.000 0.284 235 I C -1.312 174.840 176.117 0.059 0.000 1.038 235 I CA -1.109 60.214 61.300 0.038 0.000 1.083 235 I CB 0.654 38.717 38.000 0.105 0.000 1.223 235 I HN 0.560 nan 8.210 nan 0.000 0.443 236 Y N 3.849 124.151 120.300 0.004 0.000 2.425 236 Y HA 0.554 5.094 4.550 -0.017 0.000 0.344 236 Y C 0.678 176.553 175.900 -0.041 0.000 0.969 236 Y CA -1.375 56.687 58.100 -0.064 0.000 1.052 236 Y CB 1.191 39.581 38.460 -0.116 0.000 1.215 236 Y HN 0.411 nan 8.280 nan 0.000 0.451 237 M N 1.402 121.047 119.600 0.076 0.000 2.082 237 M HA -0.094 4.370 4.480 -0.027 0.000 0.258 237 M C -0.295 176.254 176.300 0.415 0.000 1.071 237 M CA 2.284 57.712 55.300 0.212 0.000 1.103 237 M CB -0.123 32.657 32.600 0.301 0.000 1.307 237 M HN 0.946 nan 8.290 nan 0.000 0.409 238 W N -1.316 120.192 121.300 0.346 0.000 2.936 238 W HA 0.445 5.087 4.660 -0.030 0.000 0.338 238 W C -2.582 174.137 176.519 0.334 0.000 1.121 238 W CA -1.921 55.617 57.345 0.323 0.000 1.209 238 W CB -0.385 29.199 29.460 0.207 0.000 1.420 238 W HN -0.247 nan 8.180 nan 0.000 0.516 239 P HA -0.048 nan 4.420 nan 0.000 0.215 239 P C 0.143 177.426 177.300 -0.029 0.000 1.157 239 P CA 1.585 64.695 63.100 0.017 0.000 0.859 239 P CB 1.342 33.192 31.700 0.249 0.000 0.786 240 I N -0.519 120.196 120.570 0.242 0.000 2.680 240 I HA 0.240 4.394 4.170 -0.027 0.000 0.291 240 I C -1.345 174.917 176.117 0.241 0.000 1.244 240 I CA -1.097 60.338 61.300 0.225 0.000 1.042 240 I CB 1.746 39.871 38.000 0.208 0.000 1.277 240 I HN -0.250 nan 8.210 nan 0.000 0.423 241 N N 5.171 123.902 118.700 0.051 0.000 2.217 241 N HA 0.345 5.069 4.740 -0.027 0.000 0.268 241 N C 0.025 175.522 175.510 -0.020 0.000 1.290 241 N CA 0.705 53.696 53.050 -0.098 0.000 0.831 241 N CB 0.531 38.721 38.487 -0.495 0.000 1.057 241 N HN 0.696 nan 8.380 nan 0.000 0.481 242 A N 1.435 124.232 122.820 -0.039 0.000 2.583 242 A HA 0.400 4.704 4.320 -0.027 0.000 0.299 242 A C 0.937 178.510 177.584 -0.019 0.000 1.258 242 A CA -0.568 51.478 52.037 0.016 0.000 0.682 242 A CB 0.572 19.600 19.000 0.046 0.000 1.332 242 A HN 0.548 nan 8.150 nan 0.000 0.485 243 E N 0.154 120.358 120.200 0.008 0.000 2.046 243 E HA -0.091 4.243 4.350 -0.027 0.000 0.190 243 E C -0.035 176.551 176.600 -0.024 0.000 0.982 243 E CA 0.597 56.996 56.400 -0.001 0.000 0.800 243 E CB -0.141 29.570 29.700 0.019 0.000 0.756 243 E HN 0.611 nan 8.360 nan 0.000 0.449 244 Q N 1.200 120.989 119.800 -0.019 0.000 2.310 244 Q HA -0.088 4.236 4.340 -0.027 0.000 0.315 244 Q C -0.073 175.901 176.000 -0.045 0.000 1.081 244 Q CA 0.484 56.274 55.803 -0.022 0.000 0.981 244 Q CB 0.396 29.130 28.738 -0.006 0.000 1.184 244 Q HN 0.205 nan 8.270 nan 0.000 0.389 245 Q N 2.954 122.748 119.800 -0.009 0.000 3.122 245 Q HA 0.097 4.421 4.340 -0.027 0.000 0.360 245 Q C -0.514 175.619 176.000 0.222 0.000 1.300 245 Q CA -0.367 55.476 55.803 0.067 0.000 0.982 245 Q CB -1.042 27.739 28.738 0.072 0.000 1.534 245 Q HN 0.583 nan 8.270 nan 0.000 0.474 246 F N -0.790 119.024 119.950 -0.227 0.000 1.974 246 F HA -0.284 4.225 4.527 -0.030 0.000 0.209 246 F C 0.020 175.801 175.800 -0.031 0.000 1.016 246 F CA 0.192 58.102 58.000 -0.150 0.000 0.785 246 F CB -1.300 37.539 39.000 -0.268 0.000 1.096 246 F HN 0.212 nan 8.300 nan 0.000 0.748 247 T N 2.871 117.297 114.554 -0.214 0.000 2.898 247 T HA 0.433 4.767 4.350 -0.027 0.000 0.301 247 T C -1.699 172.835 174.700 -0.277 0.000 1.049 247 T CA -0.804 61.144 62.100 -0.252 0.000 1.095 247 T CB 1.622 70.435 68.868 -0.091 0.000 0.976 247 T HN 0.454 nan 8.240 nan 0.000 0.539 248 P HA 0.091 nan 4.420 nan 0.000 0.221 248 P C 1.766 179.020 177.300 -0.078 0.000 1.150 248 P CA 1.379 64.379 63.100 -0.167 0.000 0.800 248 P CB -0.213 31.406 31.700 -0.136 0.000 0.787 249 K N 0.266 120.630 120.400 -0.060 0.000 2.148 249 K HA -0.163 4.141 4.320 -0.027 0.000 0.204 249 K C 1.986 178.587 176.600 0.001 0.000 1.050 249 K CA 1.468 57.740 56.287 -0.024 0.000 0.942 249 K CB -1.533 30.957 32.500 -0.017 0.000 0.724 249 K HN 0.303 nan 8.250 nan 0.000 0.446 250 Q N -0.297 119.514 119.800 0.019 0.000 2.269 250 Q HA 0.021 4.345 4.340 -0.027 0.000 0.201 250 Q C 2.251 178.303 176.000 0.087 0.000 0.946 250 Q CA 0.936 56.784 55.803 0.074 0.000 0.877 250 Q CB 0.053 28.884 28.738 0.156 0.000 0.963 250 Q HN 0.391 nan 8.270 nan 0.000 0.472 251 V N 1.261 121.215 119.914 0.066 0.000 2.295 251 V HA -0.319 3.785 4.120 -0.027 0.000 0.246 251 V C 2.718 178.839 176.094 0.045 0.000 1.049 251 V CA 2.474 64.825 62.300 0.085 0.000 1.024 251 V CB -1.234 30.613 31.823 0.041 0.000 0.648 251 V HN 0.495 nan 8.190 nan 0.000 0.447 252 Q N -0.370 119.439 119.800 0.015 0.000 2.124 252 Q HA -0.278 4.046 4.340 -0.027 0.000 0.202 252 Q C 2.155 178.157 176.000 0.003 0.000 0.977 252 Q CA 2.487 58.292 55.803 0.003 0.000 0.850 252 Q CB -1.553 27.181 28.738 -0.007 0.000 0.901 252 Q HN 0.726 nan 8.270 nan 0.000 0.429 253 T N 0.192 114.750 114.554 0.007 0.000 2.821 253 T HA -0.084 4.250 4.350 -0.027 0.000 0.267 253 T C 2.044 176.738 174.700 -0.010 0.000 1.046 253 T CA 1.390 63.487 62.100 -0.005 0.000 1.139 253 T CB -0.208 68.655 68.868 -0.009 0.000 0.871 253 T HN 0.382 nan 8.240 nan 0.000 0.454 254 V N 1.622 121.540 119.914 0.007 0.000 2.548 254 V HA -0.070 4.034 4.120 -0.027 0.000 0.249 254 V C 2.445 178.540 176.094 0.001 0.000 1.055 254 V CA 0.827 63.131 62.300 0.006 0.000 1.065 254 V CB -0.586 31.261 31.823 0.040 0.000 0.681 254 V HN 0.417 nan 8.190 nan 0.000 0.462 255 I N 0.530 121.103 120.570 0.004 0.000 2.142 255 I HA -0.241 3.913 4.170 -0.027 0.000 0.240 255 I C 2.523 178.628 176.117 -0.020 0.000 1.078 255 I CA 1.823 63.119 61.300 -0.006 0.000 1.343 255 I CB -1.163 36.835 38.000 -0.004 0.000 1.046 255 I HN 0.475 nan 8.210 nan 0.000 0.405 256 E N 0.875 121.065 120.200 -0.017 0.000 2.455 256 E HA -0.210 4.123 4.350 -0.027 0.000 0.202 256 E C 1.528 178.111 176.600 -0.029 0.000 1.045 256 E CA 1.540 57.926 56.400 -0.022 0.000 0.872 256 E CB 0.252 29.942 29.700 -0.016 0.000 0.792 256 E HN 0.658 nan 8.360 nan 0.000 0.542 257 E N -0.475 119.705 120.200 -0.033 0.000 2.606 257 E HA 0.090 4.424 4.350 -0.027 0.000 0.224 257 E C 1.281 177.833 176.600 -0.080 0.000 0.930 257 E CA 0.510 56.885 56.400 -0.041 0.000 1.125 257 E CB -0.047 29.645 29.700 -0.015 0.000 1.123 257 E HN 0.140 nan 8.360 nan 0.000 0.522 258 V N 0.040 119.910 119.914 -0.073 0.000 2.951 258 V HA 0.151 4.255 4.120 -0.027 0.000 0.255 258 V C 1.848 177.861 176.094 -0.135 0.000 1.088 258 V CA 2.077 64.315 62.300 -0.104 0.000 1.109 258 V CB 0.100 31.889 31.823 -0.056 0.000 0.724 258 V HN 0.388 nan 8.190 nan 0.000 0.471 259 K N -0.997 119.341 120.400 -0.104 0.000 2.360 259 K HA 0.128 4.432 4.320 -0.027 0.000 0.196 259 K C 1.408 177.945 176.600 -0.105 0.000 1.049 259 K CA 0.684 56.912 56.287 -0.098 0.000 1.049 259 K CB 0.449 32.911 32.500 -0.064 0.000 0.881 259 K HN 0.424 nan 8.250 nan 0.000 0.542 260 T N 0.892 115.380 114.554 -0.110 0.000 3.107 260 T HA 0.118 4.452 4.350 -0.027 0.000 0.249 260 T C 0.641 175.254 174.700 -0.146 0.000 1.096 260 T CA 0.367 62.410 62.100 -0.094 0.000 1.012 260 T CB 0.069 68.900 68.868 -0.061 0.000 0.977 260 T HN 0.128 nan 8.240 nan 0.000 0.527 261 N N 1.140 119.687 118.700 -0.255 0.000 2.036 261 N HA 0.033 4.757 4.740 -0.027 0.000 0.228 261 N C -0.699 174.554 175.510 -0.428 0.000 1.368 261 N CA -0.078 52.694 53.050 -0.463 0.000 0.846 261 N CB 0.511 38.404 38.487 -0.990 0.000 1.145 261 N HN 0.274 nan 8.380 nan 0.000 0.502 262 N N 1.015 119.557 118.700 -0.264 0.000 2.642 262 N HA -0.138 4.586 4.740 -0.027 0.000 0.269 262 N C -0.630 174.760 175.510 -0.201 0.000 1.073 262 N CA 0.401 53.340 53.050 -0.185 0.000 0.748 262 N CB -1.538 36.872 38.487 -0.128 0.000 0.894 262 N HN -0.038 nan 8.380 nan 0.000 0.548 263 V N 1.747 121.534 119.914 -0.212 0.000 2.353 263 V HA 0.114 4.218 4.120 -0.027 0.000 0.264 263 V C -0.493 175.539 176.094 -0.103 0.000 1.049 263 V CA -1.219 60.986 62.300 -0.157 0.000 0.896 263 V CB 1.164 32.901 31.823 -0.144 0.000 1.025 263 V HN 0.242 nan 8.190 nan 0.000 0.475 264 P HA -0.163 nan 4.420 nan 0.000 0.209 264 P C 0.668 177.897 177.300 -0.117 0.000 1.167 264 P CA 1.754 64.805 63.100 -0.081 0.000 0.941 264 P CB -0.097 31.567 31.700 -0.060 0.000 0.787 265 T N -1.922 112.531 114.554 -0.168 0.000 2.952 265 T HA 0.684 5.018 4.350 -0.027 0.000 0.286 265 T C 0.206 174.642 174.700 -0.441 0.000 1.024 265 T CA -1.005 60.894 62.100 -0.335 0.000 1.029 265 T CB 1.617 70.196 68.868 -0.481 0.000 1.094 265 T HN 0.272 nan 8.240 nan 0.000 0.515 266 I N -1.330 118.874 120.570 -0.609 0.000 2.802 266 I HA 0.813 4.967 4.170 -0.027 0.000 0.298 266 I C -1.744 174.009 176.117 -0.607 0.000 1.176 266 I CA -1.495 59.546 61.300 -0.432 0.000 1.025 266 I CB 1.929 39.890 38.000 -0.065 0.000 1.243 266 I HN 0.614 nan 8.210 nan 0.000 0.424 267 F N 3.360 123.299 119.950 -0.019 0.000 2.835 267 F HA 0.876 5.389 4.527 -0.023 0.000 0.373 267 F C 0.159 176.019 175.800 0.100 0.000 1.209 267 F CA -0.960 57.006 58.000 -0.056 0.000 1.082 267 F CB 0.929 39.823 39.000 -0.177 0.000 1.472 267 F HN 0.783 nan 8.300 nan 0.000 0.519 268 c N -0.522 118.278 118.600 0.334 0.000 3.335 268 c HA 0.738 5.292 4.570 -0.027 0.000 0.356 268 c C -1.582 172.590 174.090 0.135 0.000 1.570 268 c CA -0.398 56.067 56.329 0.225 0.000 1.271 268 c CB 1.753 44.454 42.510 0.317 0.000 1.873 268 c HN 0.818 nan 8.230 nan 0.000 0.439 269 E N 0.358 120.631 120.200 0.122 0.000 2.183 269 E HA 0.321 4.655 4.350 -0.027 0.000 0.271 269 E C 0.657 177.275 176.600 0.029 0.000 0.919 269 E CA 0.066 56.515 56.400 0.082 0.000 0.781 269 E CB 1.670 31.459 29.700 0.149 0.000 1.140 269 E HN 0.662 nan 8.360 nan 0.000 0.402 270 S N 0.904 116.525 115.700 -0.132 0.000 2.488 270 S HA -0.211 4.243 4.470 -0.027 0.000 0.246 270 S C 1.389 176.020 174.600 0.052 0.000 0.992 270 S CA 1.622 59.759 58.200 -0.104 0.000 0.963 270 S CB -0.596 62.434 63.200 -0.283 0.000 0.754 270 S HN 0.612 nan 8.310 nan 0.000 0.519 271 T N -1.270 113.343 114.554 0.099 0.000 3.069 271 T HA 0.469 4.803 4.350 -0.027 0.000 0.252 271 T C 0.441 175.216 174.700 0.124 0.000 1.053 271 T CA 0.155 62.332 62.100 0.127 0.000 0.964 271 T CB -0.167 68.800 68.868 0.165 0.000 1.005 271 T HN 0.517 nan 8.240 nan 0.000 0.532 272 V N -2.164 117.833 119.914 0.137 0.000 3.155 272 V HA 0.759 4.863 4.120 -0.027 0.000 0.313 272 V C 0.281 176.431 176.094 0.092 0.000 1.162 272 V CA -1.434 60.946 62.300 0.134 0.000 1.048 272 V CB 1.190 33.186 31.823 0.288 0.000 1.092 272 V HN 0.117 nan 8.190 nan 0.000 0.447 273 S N 0.125 115.822 115.700 -0.005 0.000 2.558 273 S HA 0.039 4.492 4.470 -0.027 0.000 0.291 273 S C 0.526 175.108 174.600 -0.030 0.000 1.306 273 S CA 0.401 58.551 58.200 -0.082 0.000 1.056 273 S CB 0.163 63.188 63.200 -0.291 0.000 0.836 273 S HN 0.925 nan 8.310 nan 0.000 0.504 274 D N 3.129 123.504 120.400 -0.040 0.000 2.338 274 D HA 0.093 4.717 4.640 -0.027 0.000 0.224 274 D C 1.726 177.932 176.300 -0.158 0.000 0.967 274 D CA 0.746 54.709 54.000 -0.061 0.000 0.896 274 D CB -0.158 40.620 40.800 -0.037 0.000 1.028 274 D HN 0.558 nan 8.370 nan 0.000 0.493 275 K N 0.597 120.930 120.400 -0.111 0.000 2.207 275 K HA -0.168 4.136 4.320 -0.027 0.000 0.208 275 K C 1.934 178.545 176.600 0.018 0.000 1.046 275 K CA 1.587 57.839 56.287 -0.058 0.000 0.929 275 K CB -0.401 32.099 32.500 -0.001 0.000 0.720 275 K HN 0.152 nan 8.250 nan 0.000 0.463 276 G N 0.213 109.009 108.800 -0.007 0.000 2.396 276 G HA2 -0.264 3.680 3.960 -0.027 0.000 0.214 276 G HA3 -0.264 3.680 3.960 -0.027 0.000 0.214 276 G C 1.533 176.555 174.900 0.202 0.000 1.166 276 G CA 0.433 45.725 45.100 0.320 0.000 0.793 276 G HN 0.213 nan 8.290 nan 0.000 0.533 277 Q N 0.511 120.334 119.800 0.039 0.000 2.167 277 Q HA 0.074 4.398 4.340 -0.027 0.000 0.202 277 Q C 2.392 178.273 176.000 -0.199 0.000 0.970 277 Q CA 1.309 57.106 55.803 -0.010 0.000 0.855 277 Q CB -0.143 28.616 28.738 0.034 0.000 0.911 277 Q HN 0.453 nan 8.270 nan 0.000 0.438 278 K N -0.626 119.537 120.400 -0.396 0.000 2.057 278 K HA -0.114 4.190 4.320 -0.027 0.000 0.206 278 K C 2.095 178.601 176.600 -0.157 0.000 1.050 278 K CA 1.046 57.068 56.287 -0.441 0.000 0.935 278 K CB 0.011 32.238 32.500 -0.454 0.000 0.715 278 K HN 0.168 nan 8.250 nan 0.000 0.439 279 Q N 0.502 120.264 119.800 -0.064 0.000 2.135 279 Q HA -0.145 4.179 4.340 -0.027 0.000 0.204 279 Q C 2.190 178.192 176.000 0.003 0.000 0.981 279 Q CA 1.625 57.424 55.803 -0.005 0.000 0.856 279 Q CB -0.317 28.449 28.738 0.047 0.000 0.902 279 Q HN 0.354 nan 8.270 nan 0.000 0.425 280 V N -2.454 117.470 119.914 0.017 0.000 2.970 280 V HA 0.067 4.171 4.120 -0.027 0.000 0.260 280 V C 1.858 177.956 176.094 0.007 0.000 1.100 280 V CA 1.509 63.824 62.300 0.025 0.000 1.122 280 V CB -0.592 31.264 31.823 0.055 0.000 0.721 280 V HN 0.182 nan 8.190 nan 0.000 0.483 281 A N -0.482 122.334 122.820 -0.008 0.000 1.943 281 A HA 0.003 4.307 4.320 -0.027 0.000 0.213 281 A C 2.252 179.834 177.584 -0.002 0.000 1.181 281 A CA 1.041 53.082 52.037 0.007 0.000 0.653 281 A CB -0.532 18.494 19.000 0.043 0.000 0.833 281 A HN 0.491 nan 8.150 nan 0.000 0.451 282 Q N 0.639 120.430 119.800 -0.014 0.000 2.096 282 Q HA -0.128 4.196 4.340 -0.027 0.000 0.204 282 Q C 1.537 177.532 176.000 -0.008 0.000 0.982 282 Q CA 1.890 57.687 55.803 -0.011 0.000 0.850 282 Q CB -0.357 28.371 28.738 -0.016 0.000 0.901 282 Q HN 0.506 nan 8.270 nan 0.000 0.422 283 A N 0.062 122.877 122.820 -0.008 0.000 2.532 283 A HA 0.199 4.503 4.320 -0.027 0.000 0.273 283 A C 1.041 178.618 177.584 -0.011 0.000 1.342 283 A CA 0.590 52.622 52.037 -0.009 0.000 0.929 283 A CB -0.195 18.801 19.000 -0.007 0.000 1.051 283 A HN 0.529 nan 8.150 nan 0.000 0.521 284 T N -6.755 107.792 114.554 -0.013 0.000 3.100 284 T HA 0.390 4.724 4.350 -0.027 0.000 0.255 284 T C 1.375 176.061 174.700 -0.023 0.000 0.893 284 T CA 0.971 63.059 62.100 -0.020 0.000 0.882 284 T CB -0.156 68.699 68.868 -0.022 0.000 1.266 284 T HN 1.640 nan 8.240 nan 0.000 0.528 285 G N 1.894 110.684 108.800 -0.016 0.000 2.143 285 G HA2 0.068 4.012 3.960 -0.027 0.000 0.248 285 G HA3 0.068 4.012 3.960 -0.027 0.000 0.248 285 G C 0.200 175.085 174.900 -0.024 0.000 0.991 285 G CA -0.032 45.057 45.100 -0.017 0.000 0.689 285 G HN 1.353 nan 8.290 nan 0.000 0.522 286 A N -0.055 122.750 122.820 -0.025 0.000 2.276 286 A HA 0.872 5.176 4.320 -0.027 0.000 0.300 286 A C 0.804 178.371 177.584 -0.028 0.000 1.235 286 A CA 0.976 52.988 52.037 -0.041 0.000 0.867 286 A CB 0.269 19.239 19.000 -0.050 0.000 1.137 286 A HN 1.957 nan 8.150 nan 0.000 0.527 287 R N 2.117 122.585 120.500 -0.054 0.000 2.446 287 R HA 0.308 4.632 4.340 -0.027 0.000 0.314 287 R C -0.229 176.020 176.300 -0.085 0.000 1.003 287 R CA 0.122 56.194 56.100 -0.048 0.000 1.018 287 R CB -0.778 29.477 30.300 -0.075 0.000 0.945 287 R HN 1.121 nan 8.270 nan 0.000 0.419 288 F N 3.532 123.398 119.950 -0.140 0.000 2.487 288 F HA 0.464 4.973 4.527 -0.031 0.000 0.364 288 F C 1.052 176.745 175.800 -0.178 0.000 1.126 288 F CA -0.237 57.662 58.000 -0.169 0.000 1.135 288 F CB 0.429 39.380 39.000 -0.083 0.000 1.127 288 F HN 0.740 nan 8.300 nan 0.000 0.559 289 G N 4.194 112.417 108.800 -0.962 0.000 2.606 289 G HA2 0.375 4.319 3.960 -0.027 0.000 0.252 289 G HA3 0.375 4.319 3.960 -0.027 0.000 0.252 289 G C 0.544 174.862 174.900 -0.969 0.000 1.206 289 G CA -0.308 44.320 45.100 -0.787 0.000 0.861 289 G HN 1.029 nan 8.290 nan 0.000 0.561 290 G N -0.012 108.564 108.800 -0.372 0.000 2.522 290 G HA2 0.145 4.089 3.960 -0.027 0.000 0.223 290 G HA3 0.145 4.089 3.960 -0.027 0.000 0.223 290 G C 0.235 175.102 174.900 -0.055 0.000 1.565 290 G CA -0.439 44.525 45.100 -0.226 0.000 1.053 290 G HN 0.584 nan 8.290 nan 0.000 0.547 291 N N -0.243 118.487 118.700 0.050 0.000 2.498 291 N HA 0.458 5.182 4.740 -0.027 0.000 0.287 291 N C -0.133 175.332 175.510 -0.075 0.000 1.097 291 N CA -0.256 52.763 53.050 -0.052 0.000 0.973 291 N CB 1.677 40.028 38.487 -0.226 0.000 1.153 291 N HN 0.227 nan 8.380 nan 0.000 0.472 292 L N 1.315 122.458 121.223 -0.134 0.000 2.376 292 L HA 0.521 4.845 4.340 -0.027 0.000 0.267 292 L C -0.777 175.989 176.870 -0.172 0.000 1.035 292 L CA -0.825 54.020 54.840 0.010 0.000 0.800 292 L CB 0.619 42.609 42.059 -0.115 0.000 1.290 292 L HN 0.409 nan 8.230 nan 0.000 0.462 293 Y N -0.846 119.632 120.300 0.296 0.000 2.442 293 Y HA 0.518 5.053 4.550 -0.025 0.000 0.344 293 Y C 0.199 176.299 175.900 0.333 0.000 0.976 293 Y CA -0.635 57.624 58.100 0.265 0.000 1.040 293 Y CB 1.735 40.281 38.460 0.144 0.000 1.228 293 Y HN 0.210 nan 8.280 nan 0.000 0.451 294 V N -1.706 118.465 119.914 0.428 0.000 5.044 294 V HA 0.089 4.193 4.120 -0.027 0.000 0.132 294 V C 0.485 176.977 176.094 0.664 0.000 1.180 294 V CA -0.046 62.502 62.300 0.413 0.000 1.156 294 V CB -0.244 31.561 31.823 -0.030 0.000 1.523 294 V HN 0.492 nan 8.190 nan 0.000 0.618 295 D N 1.544 122.251 120.400 0.513 0.000 2.392 295 D HA 0.260 4.884 4.640 -0.027 0.000 0.228 295 D C 0.735 177.221 176.300 0.310 0.000 1.003 295 D CA 1.450 55.702 54.000 0.420 0.000 0.917 295 D CB 0.369 41.378 40.800 0.349 0.000 0.890 295 D HN 0.410 nan 8.370 nan 0.000 0.532 296 S N -1.210 114.700 115.700 0.349 0.000 2.578 296 S HA 0.470 4.924 4.470 -0.027 0.000 0.272 296 S C -1.462 173.322 174.600 0.307 0.000 1.145 296 S CA -0.916 57.456 58.200 0.287 0.000 0.835 296 S CB 0.383 63.724 63.200 0.235 0.000 1.104 296 S HN -0.040 nan 8.310 nan 0.000 0.458 297 L N 2.729 124.055 121.223 0.171 0.000 2.400 297 L HA 0.639 4.963 4.340 -0.027 0.000 0.264 297 L C 0.700 177.584 176.870 0.023 0.000 1.061 297 L CA -0.795 54.079 54.840 0.056 0.000 0.799 297 L CB 1.756 43.815 42.059 0.000 0.000 1.240 297 L HN 0.849 nan 8.230 nan 0.000 0.461 298 S N -1.325 114.271 115.700 -0.174 0.000 2.687 298 S HA 0.411 4.865 4.470 -0.027 0.000 0.283 298 S C 0.069 174.628 174.600 -0.069 0.000 1.170 298 S CA -0.559 57.572 58.200 -0.114 0.000 1.008 298 S CB 1.411 64.421 63.200 -0.316 0.000 1.026 298 S HN 0.723 nan 8.310 nan 0.000 0.541 299 T N -1.415 113.126 114.554 -0.022 0.000 2.663 299 T HA 0.433 4.767 4.350 -0.027 0.000 0.325 299 T C 0.603 175.283 174.700 -0.034 0.000 1.059 299 T CA 0.093 62.184 62.100 -0.015 0.000 1.039 299 T CB -0.768 68.102 68.868 0.004 0.000 0.996 299 T HN 1.230 nan 8.240 nan 0.000 0.539 300 E N 0.067 120.254 120.200 -0.022 0.000 2.442 300 E HA 0.430 4.764 4.350 -0.027 0.000 0.260 300 E C 1.054 177.641 176.600 -0.022 0.000 1.148 300 E CA 1.358 57.744 56.400 -0.023 0.000 0.976 300 E CB -1.548 28.144 29.700 -0.013 0.000 0.967 300 E HN 1.909 nan 8.360 nan 0.000 0.454 301 E N -1.499 118.689 120.200 -0.021 0.000 3.045 301 E HA 0.138 4.472 4.350 -0.027 0.000 0.350 301 E C 2.160 178.738 176.600 -0.036 0.000 1.445 301 E CA 2.006 58.396 56.400 -0.016 0.000 1.442 301 E CB -2.109 27.588 29.700 -0.005 0.000 1.762 301 E HN 2.750 nan 8.360 nan 0.000 0.524 302 G N -0.200 108.582 108.800 -0.031 0.000 2.990 302 G HA2 0.010 3.954 3.960 -0.027 0.000 0.424 302 G HA3 0.010 3.954 3.960 -0.027 0.000 0.424 302 G C -0.385 174.447 174.900 -0.113 0.000 1.484 302 G CA 1.281 46.343 45.100 -0.064 0.000 0.986 302 G HN 1.365 nan 8.290 nan 0.000 0.557 303 P HA 0.205 nan 4.420 nan 0.000 0.252 303 P C 0.401 177.429 177.300 -0.453 0.000 1.218 303 P CA 0.737 63.672 63.100 -0.276 0.000 0.807 303 P CB 0.580 32.078 31.700 -0.337 0.000 1.072 304 V N 2.944 122.496 119.914 -0.603 0.000 2.502 304 V HA 0.178 4.282 4.120 -0.027 0.000 0.261 304 V C -1.730 174.171 176.094 -0.322 0.000 0.996 304 V CA -0.933 61.031 62.300 -0.559 0.000 1.095 304 V CB 1.422 32.615 31.823 -1.049 0.000 1.325 304 V HN 0.003 nan 8.190 nan 0.000 0.574 305 P HA 0.061 nan 4.420 nan 0.000 0.241 305 P C 0.592 177.863 177.300 -0.048 0.000 1.191 305 P CA 0.877 63.918 63.100 -0.099 0.000 0.771 305 P CB 0.884 32.543 31.700 -0.068 0.000 0.929 306 T N -1.776 112.761 114.554 -0.030 0.000 2.900 306 T HA 0.314 4.648 4.350 -0.027 0.000 0.303 306 T C -0.010 174.759 174.700 0.115 0.000 1.142 306 T CA -0.589 61.538 62.100 0.045 0.000 1.007 306 T CB 0.693 69.591 68.868 0.051 0.000 1.156 306 T HN -0.298 nan 8.240 nan 0.000 0.490 307 F N 3.114 123.066 119.950 0.002 0.000 2.043 307 F HA -0.041 4.470 4.527 -0.027 0.000 0.297 307 F C 1.763 177.589 175.800 0.042 0.000 1.121 307 F CA 1.626 59.644 58.000 0.029 0.000 1.199 307 F CB -0.735 38.289 39.000 0.041 0.000 0.968 307 F HN 0.537 nan 8.300 nan 0.000 0.478 308 L N 0.693 121.849 121.223 -0.111 0.000 2.051 308 L HA -0.277 4.047 4.340 -0.027 0.000 0.214 308 L C 2.246 179.025 176.870 -0.151 0.000 1.076 308 L CA 2.021 56.714 54.840 -0.246 0.000 0.758 308 L CB -1.310 40.689 42.059 -0.100 0.000 0.890 308 L HN 0.173 nan 8.230 nan 0.000 0.433 309 D N -1.135 119.233 120.400 -0.054 0.000 2.144 309 D HA -0.162 4.462 4.640 -0.027 0.000 0.200 309 D C 2.329 178.633 176.300 0.007 0.000 0.978 309 D CA 0.865 54.852 54.000 -0.022 0.000 0.833 309 D CB -0.102 40.682 40.800 -0.025 0.000 0.961 309 D HN 0.297 nan 8.370 nan 0.000 0.470 310 L N 0.493 121.721 121.223 0.008 0.000 2.043 310 L HA -0.200 4.124 4.340 -0.027 0.000 0.212 310 L C 2.261 179.207 176.870 0.127 0.000 1.075 310 L CA 1.126 56.025 54.840 0.097 0.000 0.752 310 L CB -0.180 42.016 42.059 0.229 0.000 0.891 310 L HN 0.012 nan 8.230 nan 0.000 0.432 311 L N -0.031 121.174 121.223 -0.030 0.000 1.955 311 L HA -0.224 4.100 4.340 -0.027 0.000 0.213 311 L C 3.164 180.026 176.870 -0.013 0.000 1.072 311 L CA 1.995 56.801 54.840 -0.057 0.000 0.755 311 L CB -1.357 40.562 42.059 -0.234 0.000 0.888 311 L HN 0.415 nan 8.230 nan 0.000 0.432 312 E N -0.513 119.665 120.200 -0.037 0.000 2.160 312 E HA -0.319 4.015 4.350 -0.027 0.000 0.195 312 E C 1.868 178.473 176.600 0.008 0.000 0.991 312 E CA 1.676 58.056 56.400 -0.034 0.000 0.810 312 E CB -1.273 28.405 29.700 -0.037 0.000 0.742 312 E HN 0.615 nan 8.360 nan 0.000 0.466 313 Y N 1.878 122.153 120.300 -0.042 0.000 2.089 313 Y HA -0.159 4.375 4.550 -0.027 0.000 0.282 313 Y C 1.995 177.877 175.900 -0.030 0.000 1.139 313 Y CA 2.260 60.349 58.100 -0.019 0.000 1.123 313 Y CB 0.009 38.475 38.460 0.011 0.000 0.980 313 Y HN 0.225 nan 8.280 nan 0.000 0.493 314 D N 0.108 120.607 120.400 0.165 0.000 2.218 314 D HA -0.155 4.469 4.640 -0.027 0.000 0.204 314 D C 2.124 178.327 176.300 -0.161 0.000 0.976 314 D CA 1.235 55.227 54.000 -0.013 0.000 0.853 314 D CB -0.457 40.426 40.800 0.138 0.000 0.939 314 D HN 0.519 nan 8.370 nan 0.000 0.481 315 A N 0.645 123.395 122.820 -0.117 0.000 1.897 315 A HA -0.128 4.176 4.320 -0.027 0.000 0.215 315 A C 2.188 179.665 177.584 -0.179 0.000 1.181 315 A CA 1.027 52.970 52.037 -0.157 0.000 0.620 315 A CB -0.304 18.602 19.000 -0.156 0.000 0.821 315 A HN 0.072 nan 8.150 nan 0.000 0.443 316 R N 0.181 120.564 120.500 -0.195 0.000 2.070 316 R HA -0.128 4.196 4.340 -0.027 0.000 0.233 316 R C 2.212 178.375 176.300 -0.228 0.000 1.137 316 R CA 2.258 58.237 56.100 -0.202 0.000 0.945 316 R CB -0.550 29.622 30.300 -0.213 0.000 0.845 316 R HN 0.480 nan 8.270 nan 0.000 0.430 317 V N -0.975 118.725 119.914 -0.357 0.000 2.307 317 V HA -0.170 3.933 4.120 -0.027 0.000 0.245 317 V C 2.341 178.365 176.094 -0.117 0.000 1.045 317 V CA 1.646 63.781 62.300 -0.275 0.000 1.024 317 V CB -0.778 30.793 31.823 -0.419 0.000 0.651 317 V HN 0.250 nan 8.190 nan 0.000 0.449 318 I N 1.013 121.414 120.570 -0.282 0.000 2.163 318 I HA -0.240 3.914 4.170 -0.027 0.000 0.243 318 I C 2.821 178.952 176.117 0.024 0.000 1.085 318 I CA 2.258 63.479 61.300 -0.133 0.000 1.347 318 I CB -1.013 36.816 38.000 -0.286 0.000 1.044 318 I HN 0.325 nan 8.210 nan 0.000 0.408 319 T N 0.847 115.367 114.554 -0.056 0.000 2.652 319 T HA -0.176 4.158 4.350 -0.027 0.000 0.267 319 T C 1.714 176.409 174.700 -0.009 0.000 1.039 319 T CA 1.902 63.980 62.100 -0.036 0.000 1.153 319 T CB -0.372 68.453 68.868 -0.071 0.000 0.863 319 T HN 0.290 nan 8.240 nan 0.000 0.428 320 N N 0.852 119.539 118.700 -0.022 0.000 2.104 320 N HA -0.039 4.685 4.740 -0.027 0.000 0.190 320 N C 2.030 177.549 175.510 0.015 0.000 1.024 320 N CA 1.304 54.346 53.050 -0.013 0.000 0.853 320 N CB -0.850 37.617 38.487 -0.034 0.000 1.008 320 N HN 0.491 nan 8.380 nan 0.000 0.424 321 G N 0.046 108.892 108.800 0.076 0.000 2.448 321 G HA2 -0.074 3.870 3.960 -0.027 0.000 0.218 321 G HA3 -0.074 3.870 3.960 -0.027 0.000 0.218 321 G C 1.508 176.423 174.900 0.025 0.000 1.135 321 G CA 0.293 45.428 45.100 0.058 0.000 0.784 321 G HN 0.216 nan 8.290 nan 0.000 0.543 322 L N -0.735 120.525 121.223 0.062 0.000 2.200 322 L HA 0.290 4.614 4.340 -0.027 0.000 0.200 322 L C 1.608 178.492 176.870 0.022 0.000 1.072 322 L CA -0.463 54.406 54.840 0.048 0.000 0.787 322 L CB -0.471 41.637 42.059 0.081 0.000 0.957 322 L HN 0.182 nan 8.230 nan 0.000 0.459 323 L N 0.000 121.233 121.223 0.016 0.000 2.949 323 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 323 L CA 0.000 54.842 54.840 0.004 0.000 0.813 323 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502