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 2oau_1_A DATA FIRST_RESID 27 DATA SEQUENCE YAVNIVAALA IIIVGLIIAR MISNAVNRLM ISRKIDATVA DFLSALVRYG DATA SEQUENCE IIAFTLIAAL GRVGVQTASV IAVLGAAGLA VGLALQGSLS NLAAGVLLVM DATA SEQUENCE FRPFRAGEYV DLGGVAGTVL SVQIFSTTMR TADGKIIVIP NGKIIAGNII DATA SEQUENCE NFSREPVRRN EFIIGVAYDS DIDQVKQILT NIIQSEDRIL KDREMTVRLN DATA SEQUENCE ELGASSINFV VRVWSNSGDL QNVYWDVLER IKREFDAAGI SFPYPQMDVN DATA SEQUENCE FKRV 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 27 Y HA 0.000 nan 4.550 nan 0.000 0.201 27 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 27 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 27 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 28 A N 0.286 123.206 122.820 0.166 0.000 1.898 28 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 28 A C 1.959 179.571 177.584 0.047 0.000 1.181 28 A CA 2.288 54.374 52.037 0.082 0.000 0.620 28 A CB -0.927 18.108 19.000 0.059 0.000 0.819 28 A HN 0.191 nan 8.150 nan 0.000 0.442 29 V N 1.174 121.116 119.914 0.046 0.000 2.407 29 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 29 V C 2.214 178.309 176.094 0.002 0.000 1.055 29 V CA 1.986 64.299 62.300 0.021 0.000 1.049 29 V CB -0.964 30.873 31.823 0.023 0.000 0.662 29 V HN 0.554 nan 8.190 nan 0.000 0.455 30 N N 0.278 118.973 118.700 -0.008 0.000 2.135 30 N HA -0.006 4.733 4.740 -0.000 0.000 0.186 30 N C 1.860 177.348 175.510 -0.037 0.000 1.027 30 N CA 1.520 54.545 53.050 -0.042 0.000 0.849 30 N CB -0.104 38.325 38.487 -0.097 0.000 1.002 30 N HN 0.423 nan 8.380 nan 0.000 0.425 31 I N 0.747 121.305 120.570 -0.020 0.000 2.353 31 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 31 I C 2.104 178.212 176.117 -0.014 0.000 1.119 31 I CA 0.581 61.872 61.300 -0.016 0.000 1.417 31 I CB -0.098 37.904 38.000 0.003 0.000 1.078 31 I HN -0.115 nan 8.210 nan 0.000 0.421 32 V N 1.098 121.008 119.914 -0.006 0.000 2.358 32 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 32 V C 2.733 178.818 176.094 -0.015 0.000 1.047 32 V CA 1.911 64.207 62.300 -0.007 0.000 1.035 32 V CB -0.848 30.975 31.823 0.000 0.000 0.658 32 V HN 0.467 nan 8.190 nan 0.000 0.452 33 A N 0.010 122.819 122.820 -0.018 0.000 1.933 33 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 33 A C 2.419 179.981 177.584 -0.036 0.000 1.175 33 A CA 2.017 54.040 52.037 -0.024 0.000 0.628 33 A CB -0.722 18.264 19.000 -0.024 0.000 0.814 33 A HN 0.555 nan 8.150 nan 0.000 0.444 34 A N -0.173 122.622 122.820 -0.041 0.000 1.902 34 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 34 A C 2.162 179.714 177.584 -0.052 0.000 1.181 34 A CA 1.520 53.525 52.037 -0.054 0.000 0.623 34 A CB -0.598 18.370 19.000 -0.053 0.000 0.818 34 A HN 0.475 nan 8.150 nan 0.000 0.443 35 L N -0.869 120.330 121.223 -0.039 0.000 2.093 35 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 35 L C 3.065 179.914 176.870 -0.034 0.000 1.085 35 L CA 0.942 55.762 54.840 -0.035 0.000 0.755 35 L CB -0.575 41.470 42.059 -0.024 0.000 0.904 35 L HN 0.420 nan 8.230 nan 0.000 0.435 36 A N 0.390 123.193 122.820 -0.029 0.000 1.933 36 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 36 A C 2.223 179.787 177.584 -0.033 0.000 1.175 36 A CA 1.491 53.513 52.037 -0.025 0.000 0.628 36 A CB -0.613 18.376 19.000 -0.019 0.000 0.814 36 A HN 0.368 nan 8.150 nan 0.000 0.444 37 I N -0.435 120.106 120.570 -0.048 0.000 2.286 37 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 37 I C 2.218 178.287 176.117 -0.081 0.000 1.104 37 I CA 1.062 62.321 61.300 -0.069 0.000 1.397 37 I CB -0.316 37.626 38.000 -0.097 0.000 1.072 37 I HN 0.287 nan 8.210 nan 0.000 0.417 38 I N 0.874 121.398 120.570 -0.078 0.000 2.286 38 I HA -0.299 3.870 4.170 -0.000 0.000 0.248 38 I C 2.433 178.520 176.117 -0.052 0.000 1.115 38 I CA 1.688 62.943 61.300 -0.076 0.000 1.392 38 I CB -0.259 37.702 38.000 -0.064 0.000 1.065 38 I HN 0.178 nan 8.210 nan 0.000 0.418 39 I N -0.114 120.433 120.570 -0.038 0.000 2.286 39 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 39 I C 2.492 178.599 176.117 -0.017 0.000 1.104 39 I CA 0.982 62.268 61.300 -0.024 0.000 1.397 39 I CB -0.402 37.587 38.000 -0.018 0.000 1.072 39 I HN -0.012 nan 8.210 nan 0.000 0.417 40 V N 1.317 121.219 119.914 -0.019 0.000 2.407 40 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 40 V C 2.570 178.663 176.094 -0.000 0.000 1.055 40 V CA 2.142 64.438 62.300 -0.007 0.000 1.049 40 V CB -1.435 30.384 31.823 -0.006 0.000 0.662 40 V HN 0.587 nan 8.190 nan 0.000 0.455 41 G N -0.290 108.498 108.800 -0.021 0.000 2.402 41 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 41 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 41 G C 1.569 176.474 174.900 0.008 0.000 1.162 41 G CA 0.722 45.814 45.100 -0.013 0.000 0.777 41 G HN 0.460 nan 8.290 nan 0.000 0.539 42 L N 0.945 122.164 121.223 -0.006 0.000 2.056 42 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 42 L C 2.911 179.791 176.870 0.016 0.000 1.078 42 L CA 1.151 55.993 54.840 0.004 0.000 0.749 42 L CB -0.511 41.543 42.059 -0.008 0.000 0.901 42 L HN 0.410 nan 8.230 nan 0.000 0.433 43 I N -0.809 119.768 120.570 0.012 0.000 2.252 43 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 43 I C 2.535 178.666 176.117 0.023 0.000 1.102 43 I CA 1.715 63.024 61.300 0.015 0.000 1.385 43 I CB -0.677 37.329 38.000 0.011 0.000 1.064 43 I HN 0.222 nan 8.210 nan 0.000 0.414 44 I N 0.687 121.275 120.570 0.029 0.000 2.394 44 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 44 I C 2.756 178.899 176.117 0.044 0.000 1.136 44 I CA 1.405 62.728 61.300 0.038 0.000 1.425 44 I CB -0.751 37.280 38.000 0.051 0.000 1.079 44 I HN 0.197 nan 8.210 nan 0.000 0.425 45 A N 1.534 124.385 122.820 0.051 0.000 1.902 45 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 45 A C 2.392 180.006 177.584 0.049 0.000 1.181 45 A CA 1.692 53.765 52.037 0.060 0.000 0.623 45 A CB -0.585 18.459 19.000 0.072 0.000 0.818 45 A HN 0.364 nan 8.150 nan 0.000 0.443 46 R N -0.773 119.752 120.500 0.041 0.000 2.092 46 R HA 0.057 4.396 4.340 -0.000 0.000 0.231 46 R C 2.201 178.516 176.300 0.026 0.000 1.119 46 R CA 1.675 57.797 56.100 0.035 0.000 0.970 46 R CB -0.470 29.848 30.300 0.030 0.000 0.864 46 R HN 0.632 nan 8.270 nan 0.000 0.440 47 M N -0.800 118.814 119.600 0.024 0.000 2.132 47 M HA -0.091 4.388 4.480 -0.000 0.000 0.263 47 M C 1.963 178.273 176.300 0.017 0.000 1.065 47 M CA 1.528 56.840 55.300 0.019 0.000 1.122 47 M CB -0.206 32.406 32.600 0.019 0.000 1.365 47 M HN 0.089 nan 8.290 nan 0.000 0.411 48 I N -0.761 119.822 120.570 0.020 0.000 2.394 48 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 48 I C 2.702 178.824 176.117 0.009 0.000 1.136 48 I CA 0.958 62.267 61.300 0.015 0.000 1.425 48 I CB -0.387 37.624 38.000 0.019 0.000 1.079 48 I HN 0.306 nan 8.210 nan 0.000 0.425 49 S N 0.952 116.659 115.700 0.012 0.000 2.368 49 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 49 S C 1.870 176.472 174.600 0.002 0.000 1.029 49 S CA 1.970 60.171 58.200 0.002 0.000 0.988 49 S CB -0.514 62.692 63.200 0.009 0.000 0.838 49 S HN 0.501 nan 8.310 nan 0.000 0.462 50 N N 0.082 118.787 118.700 0.008 0.000 2.223 50 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 50 N C 1.847 177.360 175.510 0.005 0.000 1.016 50 N CA 0.895 53.950 53.050 0.008 0.000 0.863 50 N CB -0.317 38.176 38.487 0.010 0.000 0.983 50 N HN 0.498 nan 8.380 nan 0.000 0.429 51 A N 0.475 123.298 122.820 0.005 0.000 1.898 51 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 51 A C 2.296 179.880 177.584 0.000 0.000 1.181 51 A CA 1.014 53.053 52.037 0.003 0.000 0.620 51 A CB -0.693 18.309 19.000 0.004 0.000 0.819 51 A HN 0.189 nan 8.150 nan 0.000 0.442 52 V N 0.704 120.617 119.914 -0.002 0.000 2.407 52 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 52 V C 2.252 178.343 176.094 -0.004 0.000 1.055 52 V CA 2.321 64.617 62.300 -0.006 0.000 1.049 52 V CB -1.103 30.713 31.823 -0.012 0.000 0.662 52 V HN 0.594 nan 8.190 nan 0.000 0.455 53 N N -0.180 118.519 118.700 -0.002 0.000 2.270 53 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 53 N C 1.953 177.464 175.510 0.001 0.000 1.016 53 N CA 0.950 54.000 53.050 0.000 0.000 0.870 53 N CB -0.176 38.312 38.487 0.002 0.000 0.979 53 N HN 0.422 nan 8.380 nan 0.000 0.431 54 R N 0.080 120.581 120.500 0.001 0.000 2.081 54 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 54 R C 1.927 178.227 176.300 -0.000 0.000 1.131 54 R CA 0.951 57.051 56.100 0.001 0.000 0.960 54 R CB -0.424 29.877 30.300 0.002 0.000 0.856 54 R HN 0.247 nan 8.270 nan 0.000 0.436 55 L N -0.008 121.215 121.223 -0.001 0.000 2.093 55 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 55 L C 2.582 179.451 176.870 -0.003 0.000 1.085 55 L CA 0.848 55.687 54.840 -0.002 0.000 0.755 55 L CB -0.375 41.683 42.059 -0.003 0.000 0.904 55 L HN 0.209 nan 8.230 nan 0.000 0.435 56 M N -0.414 119.185 119.600 -0.002 0.000 2.086 56 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 56 M C 2.439 178.737 176.300 -0.003 0.000 1.067 56 M CA 1.875 57.174 55.300 -0.002 0.000 1.116 56 M CB -0.705 31.895 32.600 -0.000 0.000 1.348 56 M HN 0.293 nan 8.290 nan 0.000 0.407 57 I N -0.760 119.809 120.570 -0.001 0.000 2.286 57 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 57 I C 2.645 178.761 176.117 -0.002 0.000 1.104 57 I CA 1.223 62.522 61.300 -0.001 0.000 1.397 57 I CB 0.011 38.011 38.000 0.000 0.000 1.072 57 I HN 0.238 nan 8.210 nan 0.000 0.417 58 S N 0.431 116.130 115.700 -0.002 0.000 2.368 58 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 58 S C 2.033 176.631 174.600 -0.003 0.000 1.030 58 S CA 1.527 59.726 58.200 -0.002 0.000 0.999 58 S CB -0.205 62.994 63.200 -0.001 0.000 0.844 58 S HN 0.424 nan 8.310 nan 0.000 0.459 59 R N 1.535 122.033 120.500 -0.004 0.000 2.088 59 R HA 0.229 4.568 4.340 -0.000 0.000 0.195 59 R C 0.401 176.697 176.300 -0.007 0.000 1.137 59 R CA 1.421 57.518 56.100 -0.006 0.000 1.057 59 R CB -0.116 30.179 30.300 -0.007 0.000 0.748 59 R HN 0.247 nan 8.270 nan 0.000 0.511 60 K N 0.481 120.875 120.400 -0.009 0.000 2.723 60 K HA 0.264 4.584 4.320 -0.000 0.000 0.229 60 K C -1.314 175.280 176.600 -0.010 0.000 1.022 60 K CA -0.288 55.992 56.287 -0.011 0.000 1.045 60 K CB 0.509 33.000 32.500 -0.016 0.000 1.227 60 K HN 0.356 nan 8.250 nan 0.000 0.516 61 I N 2.084 122.650 120.570 -0.007 0.000 2.581 61 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 61 I C -0.863 175.250 176.117 -0.006 0.000 1.047 61 I CA 0.180 61.477 61.300 -0.005 0.000 1.374 61 I CB 0.787 38.785 38.000 -0.002 0.000 1.423 61 I HN 0.642 nan 8.210 nan 0.000 0.549 62 D N 5.531 125.928 120.400 -0.004 0.000 2.602 62 D HA 0.293 4.932 4.640 -0.000 0.000 0.245 62 D C 0.521 176.821 176.300 -0.000 0.000 1.325 62 D CA -0.175 53.821 54.000 -0.007 0.000 0.952 62 D CB 2.142 42.935 40.800 -0.012 0.000 1.317 62 D HN 0.695 nan 8.370 nan 0.000 0.577 63 A N 2.929 125.748 122.820 -0.001 0.000 1.929 63 A HA -0.261 4.058 4.320 -0.000 0.000 0.221 63 A C 1.889 179.481 177.584 0.013 0.000 1.211 63 A CA 2.518 54.558 52.037 0.005 0.000 0.657 63 A CB -0.565 18.435 19.000 0.000 0.000 0.827 63 A HN 0.632 nan 8.150 nan 0.000 0.462 64 T N -0.881 113.672 114.554 -0.002 0.000 2.812 64 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 64 T C 1.881 176.605 174.700 0.040 0.000 1.042 64 T CA 1.443 63.538 62.100 -0.009 0.000 1.140 64 T CB -0.373 68.455 68.868 -0.066 0.000 0.870 64 T HN 0.192 nan 8.240 nan 0.000 0.445 65 V N 1.629 121.561 119.914 0.029 0.000 2.379 65 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 65 V C 2.881 179.012 176.094 0.062 0.000 1.044 65 V CA 1.611 63.943 62.300 0.054 0.000 1.036 65 V CB -1.139 30.696 31.823 0.019 0.000 0.664 65 V HN 0.506 nan 8.190 nan 0.000 0.453 66 A N -0.036 122.806 122.820 0.036 0.000 1.898 66 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 66 A C 1.973 179.574 177.584 0.029 0.000 1.181 66 A CA 1.926 53.977 52.037 0.024 0.000 0.620 66 A CB -0.576 18.431 19.000 0.013 0.000 0.819 66 A HN 0.518 nan 8.150 nan 0.000 0.442 67 D N -1.223 119.206 120.400 0.047 0.000 2.117 67 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 67 D C 1.575 177.915 176.300 0.067 0.000 0.982 67 D CA 0.979 55.009 54.000 0.049 0.000 0.828 67 D CB -0.396 40.441 40.800 0.061 0.000 0.967 67 D HN 0.384 nan 8.370 nan 0.000 0.464 68 F N 0.706 120.615 119.950 -0.069 0.000 2.206 68 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 68 F C 2.040 177.777 175.800 -0.104 0.000 1.090 68 F CA 0.511 58.456 58.000 -0.092 0.000 1.323 68 F CB -0.225 38.736 39.000 -0.065 0.000 1.028 68 F HN -0.100 nan 8.300 nan 0.000 0.492 69 L N -0.645 120.585 121.223 0.013 0.000 2.044 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 69 L C 2.404 179.203 176.870 -0.119 0.000 1.075 69 L CA 1.893 56.694 54.840 -0.065 0.000 0.747 69 L CB -1.077 40.982 42.059 -0.000 0.000 0.903 69 L HN -0.015 nan 8.230 nan 0.000 0.435 70 S N -0.111 115.538 115.700 -0.085 0.000 2.368 70 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 70 S C 2.086 176.600 174.600 -0.145 0.000 1.030 70 S CA 1.093 59.244 58.200 -0.082 0.000 0.999 70 S CB -0.608 62.567 63.200 -0.043 0.000 0.844 70 S HN 0.648 nan 8.310 nan 0.000 0.459 71 A N 1.157 123.833 122.820 -0.240 0.000 1.930 71 A HA -0.009 4.310 4.320 -0.000 0.000 0.217 71 A C 2.102 179.301 177.584 -0.642 0.000 1.175 71 A CA 1.161 52.931 52.037 -0.445 0.000 0.627 71 A CB -0.651 18.021 19.000 -0.547 0.000 0.815 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N -0.156 120.734 121.223 -0.554 0.000 2.083 72 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 72 L C 2.422 179.176 176.870 -0.193 0.000 1.083 72 L CA 1.659 56.235 54.840 -0.439 0.000 0.752 72 L CB -0.343 41.478 42.059 -0.398 0.000 0.899 72 L HN 0.176 nan 8.230 nan 0.000 0.433 73 V N -0.457 119.372 119.914 -0.142 0.000 2.358 73 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 73 V C 2.706 178.805 176.094 0.007 0.000 1.047 73 V CA 2.044 64.312 62.300 -0.053 0.000 1.035 73 V CB -0.717 31.080 31.823 -0.043 0.000 0.658 73 V HN 0.483 nan 8.190 nan 0.000 0.452 74 R N -0.973 119.533 120.500 0.009 0.000 2.081 74 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 74 R C 2.372 178.820 176.300 0.247 0.000 1.131 74 R CA 1.964 58.131 56.100 0.113 0.000 0.960 74 R CB -0.397 29.975 30.300 0.120 0.000 0.856 74 R HN 0.623 nan 8.270 nan 0.000 0.436 75 Y N -0.956 119.325 120.300 -0.033 0.000 2.200 75 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 75 Y C 2.496 178.396 175.900 0.000 0.000 1.137 75 Y CA 0.269 58.354 58.100 -0.025 0.000 1.163 75 Y CB -0.276 38.152 38.460 -0.054 0.000 0.988 75 Y HN 0.340 nan 8.280 nan 0.000 0.518 76 G N 0.571 109.472 108.800 0.168 0.000 2.418 76 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.217 76 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.217 76 G C 1.536 176.527 174.900 0.152 0.000 1.158 76 G CA 1.131 46.299 45.100 0.114 0.000 0.771 76 G HN 0.357 nan 8.290 nan 0.000 0.545 77 I N 1.447 122.108 120.570 0.152 0.000 2.226 77 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 77 I C 2.789 179.038 176.117 0.219 0.000 1.100 77 I CA 1.291 62.724 61.300 0.222 0.000 1.374 77 I CB -0.332 37.763 38.000 0.158 0.000 1.057 77 I HN 0.357 nan 8.210 nan 0.000 0.413 78 I N -0.174 120.468 120.570 0.120 0.000 2.252 78 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 78 I C 2.717 178.840 176.117 0.010 0.000 1.102 78 I CA 1.635 62.957 61.300 0.037 0.000 1.385 78 I CB -0.672 37.325 38.000 -0.006 0.000 1.064 78 I HN 0.032 nan 8.210 nan 0.000 0.414 79 A N 1.419 124.266 122.820 0.046 0.000 1.933 79 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 79 A C 2.247 179.870 177.584 0.066 0.000 1.175 79 A CA 1.853 53.910 52.037 0.034 0.000 0.628 79 A CB -1.224 17.807 19.000 0.053 0.000 0.814 79 A HN 0.701 nan 8.150 nan 0.000 0.444 80 F N 1.505 121.452 119.950 -0.005 0.000 2.171 80 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 80 F C 2.147 177.942 175.800 -0.009 0.000 1.090 80 F CA 2.203 60.200 58.000 -0.005 0.000 1.293 80 F CB -1.004 37.995 39.000 -0.001 0.000 1.013 80 F HN 0.155 nan 8.300 nan 0.000 0.486 81 T N 2.019 116.289 114.554 -0.472 0.000 2.737 81 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 81 T C 2.214 176.720 174.700 -0.323 0.000 1.038 81 T CA 1.722 63.488 62.100 -0.556 0.000 1.144 81 T CB -0.523 68.181 68.868 -0.274 0.000 0.866 81 T HN 0.278 nan 8.240 nan 0.000 0.434 82 L N 0.346 121.459 121.223 -0.182 0.000 2.046 82 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 82 L C 2.473 179.271 176.870 -0.119 0.000 1.077 82 L CA 1.247 56.012 54.840 -0.124 0.000 0.747 82 L CB -0.643 41.368 42.059 -0.081 0.000 0.896 82 L HN 0.281 nan 8.230 nan 0.000 0.432 83 I N 0.027 120.530 120.570 -0.110 0.000 2.226 83 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 83 I C 2.780 178.838 176.117 -0.100 0.000 1.100 83 I CA 1.262 62.521 61.300 -0.068 0.000 1.374 83 I CB -0.420 37.582 38.000 0.004 0.000 1.057 83 I HN 0.200 nan 8.210 nan 0.000 0.413 84 A N 0.523 123.217 122.820 -0.211 0.000 1.929 84 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 84 A C 2.514 180.008 177.584 -0.150 0.000 1.176 84 A CA 1.571 53.486 52.037 -0.204 0.000 0.628 84 A CB -0.655 18.103 19.000 -0.404 0.000 0.816 84 A HN 0.416 nan 8.150 nan 0.000 0.444 85 A N -0.063 122.660 122.820 -0.161 0.000 1.872 85 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 85 A C 2.109 179.643 177.584 -0.084 0.000 1.187 85 A CA 1.314 53.282 52.037 -0.114 0.000 0.614 85 A CB -0.601 18.332 19.000 -0.112 0.000 0.826 85 A HN 0.445 nan 8.150 nan 0.000 0.442 86 L N -0.512 120.664 121.223 -0.078 0.000 2.131 86 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 86 L C 2.779 179.617 176.870 -0.054 0.000 1.092 86 L CA 1.015 55.820 54.840 -0.058 0.000 0.759 86 L CB -0.916 41.113 42.059 -0.049 0.000 0.903 86 L HN 0.507 nan 8.230 nan 0.000 0.435 87 G N -0.277 108.488 108.800 -0.058 0.000 2.418 87 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 87 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 87 G C 1.789 176.658 174.900 -0.052 0.000 1.158 87 G CA 0.269 45.341 45.100 -0.046 0.000 0.771 87 G HN 0.148 nan 8.290 nan 0.000 0.545 88 R N 0.048 120.511 120.500 -0.061 0.000 2.075 88 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 88 R C 2.468 178.725 176.300 -0.072 0.000 1.126 88 R CA 0.685 56.747 56.100 -0.063 0.000 0.963 88 R CB -1.083 29.179 30.300 -0.063 0.000 0.858 88 R HN 0.329 nan 8.270 nan 0.000 0.435 89 V N 0.719 120.593 119.914 -0.068 0.000 3.590 89 V HA 0.022 4.142 4.120 -0.000 0.000 0.272 89 V C 1.459 177.512 176.094 -0.069 0.000 1.233 89 V CA 1.038 63.297 62.300 -0.069 0.000 1.182 89 V CB -0.956 30.834 31.823 -0.054 0.000 0.901 89 V HN 0.645 nan 8.190 nan 0.000 0.485 90 G N 0.069 108.828 108.800 -0.068 0.000 2.184 90 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 90 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 90 G C 0.301 175.175 174.900 -0.043 0.000 0.975 90 G CA 0.227 45.291 45.100 -0.061 0.000 0.642 90 G HN 0.547 nan 8.290 nan 0.000 0.536 91 V N 1.590 121.480 119.914 -0.040 0.000 2.421 91 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 91 V C 0.860 176.939 176.094 -0.025 0.000 1.031 91 V CA 0.048 62.330 62.300 -0.030 0.000 1.032 91 V CB 1.285 33.090 31.823 -0.030 0.000 1.009 91 V HN 0.469 nan 8.190 nan 0.000 0.477 92 Q N 4.162 123.951 119.800 -0.019 0.000 2.271 92 Q HA 0.095 4.434 4.340 -0.000 0.000 0.273 92 Q C 1.153 177.147 176.000 -0.010 0.000 1.051 92 Q CA 0.676 56.471 55.803 -0.013 0.000 0.901 92 Q CB 1.066 29.797 28.738 -0.010 0.000 1.174 92 Q HN 0.925 nan 8.270 nan 0.000 0.385 93 T N 0.539 115.089 114.554 -0.006 0.000 3.107 93 T HA 0.244 4.594 4.350 -0.000 0.000 0.249 93 T C 1.571 176.274 174.700 0.005 0.000 1.096 93 T CA 0.237 62.337 62.100 -0.001 0.000 1.012 93 T CB 0.055 68.924 68.868 0.002 0.000 0.977 93 T HN 0.543 nan 8.240 nan 0.000 0.527 94 A N 2.245 125.067 122.820 0.004 0.000 1.954 94 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 94 A C 2.641 180.228 177.584 0.006 0.000 1.199 94 A CA 2.421 54.462 52.037 0.006 0.000 0.657 94 A CB -1.464 17.538 19.000 0.003 0.000 0.823 94 A HN 0.578 nan 8.150 nan 0.000 0.463 95 S N -1.396 114.306 115.700 0.004 0.000 2.356 95 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 95 S C 1.904 176.508 174.600 0.007 0.000 1.032 95 S CA 1.585 59.787 58.200 0.004 0.000 1.005 95 S CB -0.518 62.683 63.200 0.002 0.000 0.867 95 S HN 0.426 nan 8.310 nan 0.000 0.449 96 V N 1.803 121.721 119.914 0.007 0.000 2.515 96 V HA -0.068 4.051 4.120 -0.000 0.000 0.250 96 V C 2.235 178.339 176.094 0.017 0.000 1.058 96 V CA 1.352 63.658 62.300 0.011 0.000 1.064 96 V CB -0.448 31.381 31.823 0.010 0.000 0.675 96 V HN 0.501 nan 8.190 nan 0.000 0.461 97 I N 0.266 120.847 120.570 0.018 0.000 2.252 97 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 97 I C 2.648 178.774 176.117 0.015 0.000 1.102 97 I CA 1.867 63.180 61.300 0.021 0.000 1.385 97 I CB -1.549 36.465 38.000 0.023 0.000 1.064 97 I HN 0.346 nan 8.210 nan 0.000 0.414 98 A N 0.212 123.039 122.820 0.011 0.000 1.898 98 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 98 A C 2.538 180.128 177.584 0.009 0.000 1.181 98 A CA 1.497 53.539 52.037 0.009 0.000 0.620 98 A CB -0.941 18.063 19.000 0.007 0.000 0.819 98 A HN 0.216 nan 8.150 nan 0.000 0.442 99 V N -0.437 119.483 119.914 0.010 0.000 2.343 99 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 99 V C 2.508 178.610 176.094 0.013 0.000 1.051 99 V CA 2.016 64.323 62.300 0.011 0.000 1.036 99 V CB -0.632 31.198 31.823 0.011 0.000 0.654 99 V HN 0.554 nan 8.190 nan 0.000 0.451 100 L N 0.703 121.936 121.223 0.016 0.000 2.131 100 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 100 L C 2.316 179.195 176.870 0.015 0.000 1.092 100 L CA 2.217 57.068 54.840 0.018 0.000 0.759 100 L CB -1.020 41.054 42.059 0.024 0.000 0.903 100 L HN 0.326 nan 8.230 nan 0.000 0.435 101 G N -1.630 107.177 108.800 0.012 0.000 2.402 101 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 101 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 101 G C 1.633 176.537 174.900 0.007 0.000 1.162 101 G CA 0.631 45.736 45.100 0.008 0.000 0.777 101 G HN 0.542 nan 8.290 nan 0.000 0.539 102 A N 1.296 124.120 122.820 0.008 0.000 1.902 102 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 102 A C 2.823 180.413 177.584 0.009 0.000 1.181 102 A CA 2.338 54.380 52.037 0.007 0.000 0.623 102 A CB -0.860 18.145 19.000 0.007 0.000 0.818 102 A HN 0.787 nan 8.150 nan 0.000 0.443 103 A N -0.474 122.353 122.820 0.011 0.000 1.908 103 A HA 0.086 4.405 4.320 -0.000 0.000 0.218 103 A C 2.436 180.028 177.584 0.013 0.000 1.181 103 A CA 2.009 54.055 52.037 0.014 0.000 0.627 103 A CB -1.455 17.556 19.000 0.018 0.000 0.818 103 A HN 0.788 nan 8.150 nan 0.000 0.445 104 G N -0.270 108.536 108.800 0.011 0.000 2.442 104 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.219 104 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.219 104 G C 1.467 176.370 174.900 0.006 0.000 1.141 104 G CA 1.250 46.355 45.100 0.008 0.000 0.763 104 G HN 0.529 nan 8.290 nan 0.000 0.554 105 L N 1.382 122.608 121.223 0.005 0.000 2.056 105 L HA 0.206 4.546 4.340 -0.000 0.000 0.207 105 L C 2.997 179.870 176.870 0.004 0.000 1.078 105 L CA 2.134 56.975 54.840 0.003 0.000 0.749 105 L CB -0.881 41.179 42.059 0.002 0.000 0.901 105 L HN 0.215 nan 8.230 nan 0.000 0.433 106 A N -0.911 121.913 122.820 0.007 0.000 1.908 106 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 106 A C 2.268 179.859 177.584 0.010 0.000 1.181 106 A CA 2.101 54.143 52.037 0.008 0.000 0.627 106 A CB -1.194 17.812 19.000 0.011 0.000 0.818 106 A HN 0.319 nan 8.150 nan 0.000 0.445 107 V N -0.018 119.904 119.914 0.013 0.000 2.490 107 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 107 V C 2.763 178.864 176.094 0.012 0.000 1.061 107 V CA 1.810 64.119 62.300 0.016 0.000 1.064 107 V CB -1.397 30.438 31.823 0.019 0.000 0.670 107 V HN 0.636 nan 8.190 nan 0.000 0.461 108 G N -0.139 108.665 108.800 0.007 0.000 2.440 108 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 108 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 108 G C 1.561 176.461 174.900 0.000 0.000 1.154 108 G CA 0.952 46.053 45.100 0.002 0.000 0.767 108 G HN 0.471 nan 8.290 nan 0.000 0.552 109 L N 0.523 121.747 121.223 0.001 0.000 2.027 109 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 109 L C 3.428 180.299 176.870 0.000 0.000 1.074 109 L CA 1.014 55.853 54.840 -0.001 0.000 0.745 109 L CB -0.488 41.571 42.059 -0.001 0.000 0.898 109 L HN 0.309 nan 8.230 nan 0.000 0.433 110 A N -0.082 122.742 122.820 0.006 0.000 1.877 110 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 110 A C 2.166 179.755 177.584 0.009 0.000 1.186 110 A CA 1.435 53.477 52.037 0.009 0.000 0.620 110 A CB -0.680 18.329 19.000 0.015 0.000 0.822 110 A HN 0.269 nan 8.150 nan 0.000 0.443 111 L N 0.063 121.293 121.223 0.011 0.000 2.191 111 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 111 L C 2.632 179.500 176.870 -0.003 0.000 1.103 111 L CA 2.173 57.020 54.840 0.013 0.000 0.769 111 L CB -0.659 41.411 42.059 0.019 0.000 0.908 111 L HN 0.658 nan 8.230 nan 0.000 0.438 112 Q N -0.821 118.972 119.800 -0.011 0.000 2.181 112 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 112 Q C 2.029 178.006 176.000 -0.039 0.000 0.980 112 Q CA 1.737 57.525 55.803 -0.025 0.000 0.862 112 Q CB -0.307 28.418 28.738 -0.022 0.000 0.905 112 Q HN 0.554 nan 8.270 nan 0.000 0.429 113 G N -0.074 108.708 108.800 -0.031 0.000 2.421 113 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 113 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 113 G C 1.471 176.329 174.900 -0.069 0.000 1.171 113 G CA 0.913 45.988 45.100 -0.042 0.000 0.775 113 G HN 0.413 nan 8.290 nan 0.000 0.543 114 S N 0.465 116.135 115.700 -0.051 0.000 2.387 114 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 114 S C 2.179 176.672 174.600 -0.177 0.000 1.026 114 S CA 0.576 58.730 58.200 -0.077 0.000 0.972 114 S CB -0.208 63.012 63.200 0.034 0.000 0.814 114 S HN 0.136 nan 8.310 nan 0.000 0.477 115 L N 1.673 122.836 121.223 -0.099 0.000 2.083 115 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 115 L C 2.597 179.365 176.870 -0.170 0.000 1.083 115 L CA 1.277 56.051 54.840 -0.110 0.000 0.752 115 L CB -1.126 40.903 42.059 -0.049 0.000 0.899 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 S N -0.696 114.917 115.700 -0.144 0.000 2.356 116 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 116 S C 1.955 176.433 174.600 -0.203 0.000 1.032 116 S CA 1.358 59.475 58.200 -0.139 0.000 1.005 116 S CB -0.214 62.926 63.200 -0.099 0.000 0.867 116 S HN 0.509 nan 8.310 nan 0.000 0.449 117 N N 1.328 119.860 118.700 -0.280 0.000 2.120 117 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 117 N C 1.863 177.046 175.510 -0.544 0.000 1.024 117 N CA 1.332 54.161 53.050 -0.367 0.000 0.852 117 N CB -0.540 37.707 38.487 -0.400 0.000 1.003 117 N HN 0.482 nan 8.380 nan 0.000 0.424 118 L N 0.890 121.633 121.223 -0.800 0.000 2.017 118 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 118 L C 2.266 179.002 176.870 -0.223 0.000 1.073 118 L CA 1.570 56.016 54.840 -0.655 0.000 0.745 118 L CB -0.355 41.463 42.059 -0.402 0.000 0.894 118 L HN 0.052 nan 8.230 nan 0.000 0.432 119 A N 0.047 122.757 122.820 -0.183 0.000 1.902 119 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 119 A C 2.472 179.988 177.584 -0.113 0.000 1.181 119 A CA 1.786 53.754 52.037 -0.115 0.000 0.623 119 A CB -1.112 17.823 19.000 -0.107 0.000 0.818 119 A HN 0.623 nan 8.150 nan 0.000 0.443 120 A N -0.499 122.245 122.820 -0.126 0.000 1.933 120 A HA 0.098 4.417 4.320 -0.000 0.000 0.218 120 A C 2.403 179.945 177.584 -0.070 0.000 1.175 120 A CA 1.971 53.951 52.037 -0.096 0.000 0.628 120 A CB -1.386 17.564 19.000 -0.082 0.000 0.814 120 A HN 0.751 nan 8.150 nan 0.000 0.444 121 G N -0.481 108.277 108.800 -0.069 0.000 2.418 121 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.217 121 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.217 121 G C 1.512 176.412 174.900 -0.000 0.000 1.158 121 G CA 1.293 46.391 45.100 -0.005 0.000 0.771 121 G HN 0.331 nan 8.290 nan 0.000 0.545 122 V N 0.750 120.657 119.914 -0.012 0.000 2.343 122 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 122 V C 2.857 178.933 176.094 -0.030 0.000 1.051 122 V CA 1.416 63.712 62.300 -0.008 0.000 1.036 122 V CB -0.467 31.346 31.823 -0.017 0.000 0.654 122 V HN 0.331 nan 8.190 nan 0.000 0.451 123 L N -1.097 120.074 121.223 -0.086 0.000 2.012 123 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 123 L C 2.437 179.274 176.870 -0.054 0.000 1.073 123 L CA 1.348 56.091 54.840 -0.162 0.000 0.748 123 L CB -0.360 41.567 42.059 -0.220 0.000 0.891 123 L HN 0.308 nan 8.230 nan 0.000 0.431 124 L N -0.955 120.239 121.223 -0.049 0.000 2.046 124 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 124 L C 2.315 179.142 176.870 -0.071 0.000 1.077 124 L CA 1.577 56.375 54.840 -0.071 0.000 0.747 124 L CB -0.476 41.537 42.059 -0.076 0.000 0.896 124 L HN -0.006 nan 8.230 nan 0.000 0.432 125 V N -0.257 119.641 119.914 -0.027 0.000 2.323 125 V HA -0.306 3.814 4.120 -0.000 0.000 0.244 125 V C 2.469 178.574 176.094 0.019 0.000 1.041 125 V CA 1.970 64.260 62.300 -0.017 0.000 1.025 125 V CB -0.788 31.039 31.823 0.006 0.000 0.656 125 V HN 0.578 nan 8.190 nan 0.000 0.451 126 M N -1.440 118.206 119.600 0.077 0.000 2.123 126 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 126 M C 2.185 178.573 176.300 0.147 0.000 1.069 126 M CA 2.165 57.536 55.300 0.119 0.000 1.133 126 M CB -0.815 31.893 32.600 0.179 0.000 1.356 126 M HN 0.187 nan 8.290 nan 0.000 0.415 127 F N 2.284 122.196 119.950 -0.063 0.000 2.325 127 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 127 F C 1.376 177.120 175.800 -0.093 0.000 1.090 127 F CA 0.529 58.488 58.000 -0.067 0.000 1.392 127 F CB -0.399 38.566 39.000 -0.059 0.000 1.053 127 F HN 0.226 nan 8.300 nan 0.000 0.521 128 R N 3.062 123.566 120.500 0.007 0.000 2.504 128 R HA -0.061 4.279 4.340 -0.000 0.000 0.291 128 R C -1.977 174.239 176.300 -0.139 0.000 0.974 128 R CA -0.946 55.067 56.100 -0.145 0.000 1.077 128 R CB -1.404 28.708 30.300 -0.313 0.000 0.926 128 R HN 0.141 nan 8.270 nan 0.000 0.407 129 P HA -0.043 nan 4.420 nan 0.000 0.213 129 P C 0.300 177.634 177.300 0.057 0.000 1.169 129 P CA 0.740 63.843 63.100 0.006 0.000 0.885 129 P CB -0.041 31.713 31.700 0.090 0.000 0.779 130 F N 1.449 121.420 119.950 0.035 0.000 2.404 130 F HA 0.641 5.168 4.527 -0.000 0.000 0.339 130 F C 0.421 176.243 175.800 0.036 0.000 1.105 130 F CA -1.369 56.653 58.000 0.037 0.000 1.087 130 F CB 0.815 39.834 39.000 0.033 0.000 1.143 130 F HN -0.086 nan 8.300 nan 0.000 0.491 131 R N 2.909 123.511 120.500 0.171 0.000 2.836 131 R HA 0.810 5.150 4.340 -0.000 0.000 0.269 131 R C -0.943 175.452 176.300 0.158 0.000 1.010 131 R CA -0.848 55.301 56.100 0.083 0.000 0.930 131 R CB 1.190 31.503 30.300 0.023 0.000 1.218 131 R HN 1.040 nan 8.270 nan 0.000 0.473 132 A N 0.344 123.236 122.820 0.120 0.000 2.624 132 A HA 0.273 4.593 4.320 -0.000 0.000 0.231 132 A C 1.475 179.121 177.584 0.103 0.000 1.034 132 A CA 1.620 53.724 52.037 0.111 0.000 0.754 132 A CB -0.965 18.080 19.000 0.075 0.000 0.953 132 A HN 1.600 nan 8.150 nan 0.000 0.509 133 G N 1.226 110.086 108.800 0.101 0.000 2.320 133 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 133 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 133 G C 0.195 175.168 174.900 0.121 0.000 1.033 133 G CA 0.624 45.781 45.100 0.095 0.000 0.620 133 G HN 0.981 nan 8.290 nan 0.000 0.517 134 E N -0.039 120.248 120.200 0.145 0.000 2.373 134 E HA 0.441 4.790 4.350 -0.000 0.000 0.267 134 E C -0.538 176.177 176.600 0.191 0.000 1.032 134 E CA -0.660 55.845 56.400 0.175 0.000 0.889 134 E CB 0.861 30.676 29.700 0.193 0.000 0.984 134 E HN 0.332 nan 8.360 nan 0.000 0.425 135 Y N 3.086 123.437 120.300 0.085 0.000 2.313 135 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 135 Y C -0.391 175.601 175.900 0.153 0.000 1.071 135 Y CA -0.439 57.684 58.100 0.039 0.000 1.169 135 Y CB 0.510 38.944 38.460 -0.043 0.000 1.192 135 Y HN 0.255 nan 8.280 nan 0.000 0.487 136 V N 2.189 121.886 119.914 -0.361 0.000 3.181 136 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 136 V C -1.524 174.433 176.094 -0.228 0.000 1.214 136 V CA -1.055 61.186 62.300 -0.099 0.000 1.053 136 V CB 2.127 33.835 31.823 -0.193 0.000 1.069 136 V HN 0.700 nan 8.190 nan 0.000 0.441 137 D N 1.553 121.973 120.400 0.033 0.000 2.505 137 D HA 0.440 5.079 4.640 -0.000 0.000 0.250 137 D C -1.376 174.871 176.300 -0.089 0.000 1.164 137 D CA -0.273 53.725 54.000 -0.003 0.000 0.870 137 D CB 1.851 42.786 40.800 0.224 0.000 1.160 137 D HN 0.441 nan 8.370 nan 0.000 0.549 138 L N 3.497 124.630 121.223 -0.151 0.000 2.701 138 L HA 0.418 4.758 4.340 -0.000 0.000 0.237 138 L C 1.083 177.903 176.870 -0.083 0.000 1.204 138 L CA -0.441 54.313 54.840 -0.143 0.000 1.109 138 L CB 0.464 42.391 42.059 -0.221 0.000 1.409 138 L HN 0.728 nan 8.230 nan 0.000 0.428 139 G N 0.388 109.155 108.800 -0.054 0.000 2.531 139 G HA2 0.221 4.181 3.960 -0.000 0.000 0.283 139 G HA3 0.221 4.181 3.960 -0.000 0.000 0.283 139 G C 0.716 175.592 174.900 -0.041 0.000 1.068 139 G CA 0.331 45.408 45.100 -0.038 0.000 1.273 139 G HN 1.146 nan 8.290 nan 0.000 0.532 140 G N -0.352 108.427 108.800 -0.035 0.000 2.498 140 G HA2 0.162 4.121 3.960 -0.000 0.000 0.251 140 G HA3 0.162 4.121 3.960 -0.000 0.000 0.251 140 G C 1.339 176.203 174.900 -0.060 0.000 1.170 140 G CA 2.145 47.222 45.100 -0.037 0.000 0.944 140 G HN 2.574 nan 8.290 nan 0.000 0.567 141 V N -2.510 117.365 119.914 -0.065 0.000 4.576 141 V HA 0.231 4.351 4.120 -0.000 0.000 0.256 141 V C 0.614 176.624 176.094 -0.141 0.000 1.158 141 V CA 1.363 63.609 62.300 -0.089 0.000 1.113 141 V CB -1.790 29.982 31.823 -0.084 0.000 0.766 141 V HN 2.509 nan 8.190 nan 0.000 0.380 142 A N 4.032 126.749 122.820 -0.171 0.000 2.331 142 A HA 1.042 5.362 4.320 -0.000 0.000 0.320 142 A C 0.499 177.826 177.584 -0.429 0.000 1.138 142 A CA 0.082 51.923 52.037 -0.326 0.000 0.790 142 A CB 1.752 20.570 19.000 -0.304 0.000 1.206 142 A HN 2.258 nan 8.150 nan 0.000 0.470 143 G N -0.150 108.271 108.800 -0.631 0.000 2.650 143 G HA2 0.574 4.534 3.960 -0.000 0.000 0.310 143 G HA3 0.574 4.534 3.960 -0.000 0.000 0.310 143 G C -0.947 173.694 174.900 -0.432 0.000 1.270 143 G CA -0.289 44.559 45.100 -0.420 0.000 0.810 143 G HN 0.718 nan 8.290 nan 0.000 0.493 144 T N 1.126 115.674 114.554 -0.010 0.000 2.744 144 T HA 0.480 4.829 4.350 -0.000 0.000 0.291 144 T C 0.356 175.067 174.700 0.018 0.000 0.957 144 T CA -0.242 61.912 62.100 0.090 0.000 1.002 144 T CB 1.455 70.417 68.868 0.158 0.000 0.919 144 T HN 0.449 nan 8.240 nan 0.000 0.468 145 V N 4.918 124.844 119.914 0.021 0.000 2.599 145 V HA 0.027 4.146 4.120 -0.000 0.000 0.300 145 V C 0.946 177.083 176.094 0.072 0.000 1.034 145 V CA 0.115 62.444 62.300 0.047 0.000 1.115 145 V CB 0.474 32.383 31.823 0.144 0.000 0.934 145 V HN 0.749 nan 8.190 nan 0.000 0.485 146 L N 3.763 125.023 121.223 0.061 0.000 2.470 146 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 146 L C 0.738 177.648 176.870 0.067 0.000 1.071 146 L CA 1.005 55.879 54.840 0.057 0.000 0.850 146 L CB 0.401 42.484 42.059 0.040 0.000 1.040 146 L HN 0.953 nan 8.230 nan 0.000 0.475 147 S N -2.079 113.672 115.700 0.085 0.000 2.596 147 S HA 0.363 4.833 4.470 -0.000 0.000 0.305 147 S C -1.100 173.569 174.600 0.116 0.000 1.086 147 S CA -0.962 57.291 58.200 0.088 0.000 0.909 147 S CB 0.400 63.636 63.200 0.060 0.000 1.106 147 S HN -0.257 nan 8.310 nan 0.000 0.450 148 V N 4.038 124.022 119.914 0.117 0.000 2.364 148 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 148 V C 0.257 176.398 176.094 0.078 0.000 1.036 148 V CA 0.002 62.374 62.300 0.121 0.000 0.880 148 V CB 0.886 32.740 31.823 0.053 0.000 0.991 148 V HN 0.933 nan 8.190 nan 0.000 0.460 149 Q N 2.839 122.694 119.800 0.091 0.000 2.576 149 Q HA 0.488 4.828 4.340 -0.000 0.000 0.249 149 Q C 0.999 177.067 176.000 0.113 0.000 1.041 149 Q CA -0.998 54.853 55.803 0.081 0.000 0.928 149 Q CB 1.472 30.252 28.738 0.070 0.000 1.302 149 Q HN 0.516 nan 8.270 nan 0.000 0.504 150 I N -0.630 120.010 120.570 0.118 0.000 2.113 150 I HA -0.310 3.859 4.170 -0.000 0.000 0.242 150 I C 1.628 178.018 176.117 0.454 0.000 1.064 150 I CA 2.093 63.517 61.300 0.207 0.000 1.320 150 I CB -0.281 37.779 38.000 0.100 0.000 1.028 150 I HN 0.510 nan 8.210 nan 0.000 0.406 151 F N -0.826 119.132 119.950 0.014 0.000 2.712 151 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 151 F C 0.990 176.804 175.800 0.024 0.000 1.114 151 F CA -0.199 57.810 58.000 0.015 0.000 1.305 151 F CB 0.532 39.538 39.000 0.010 0.000 1.086 151 F HN 0.048 nan 8.300 nan 0.000 0.599 152 S N -0.713 115.116 115.700 0.215 0.000 2.564 152 S HA 0.526 4.996 4.470 -0.000 0.000 0.274 152 S C -0.716 173.958 174.600 0.124 0.000 1.124 152 S CA -0.681 57.602 58.200 0.138 0.000 0.869 152 S CB 2.022 65.292 63.200 0.116 0.000 1.105 152 S HN -0.122 nan 8.310 nan 0.000 0.472 153 T N 2.406 117.033 114.554 0.123 0.000 2.829 153 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 153 T C -0.535 174.213 174.700 0.080 0.000 0.990 153 T CA -0.383 61.804 62.100 0.144 0.000 1.028 153 T CB 1.345 70.344 68.868 0.218 0.000 0.951 153 T HN 0.710 nan 8.240 nan 0.000 0.460 154 T N 4.576 119.174 114.554 0.073 0.000 2.807 154 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 154 T C -0.055 174.659 174.700 0.022 0.000 0.993 154 T CA -0.791 61.331 62.100 0.038 0.000 0.970 154 T CB 0.697 69.588 68.868 0.038 0.000 0.950 154 T HN 0.655 nan 8.240 nan 0.000 0.441 155 M N 1.357 120.951 119.600 -0.010 0.000 2.619 155 M HA 0.702 5.182 4.480 -0.000 0.000 0.297 155 M C -0.696 175.592 176.300 -0.020 0.000 1.229 155 M CA -1.219 54.064 55.300 -0.029 0.000 0.860 155 M CB 2.542 35.087 32.600 -0.092 0.000 1.741 155 M HN 0.335 nan 8.290 nan 0.000 0.462 156 R N 1.390 121.885 120.500 -0.008 0.000 2.310 156 R HA 0.331 4.671 4.340 -0.000 0.000 0.316 156 R C -0.568 175.739 176.300 0.012 0.000 1.004 156 R CA -0.169 55.934 56.100 0.006 0.000 0.900 156 R CB 1.268 31.581 30.300 0.021 0.000 1.152 156 R HN 0.950 nan 8.270 nan 0.000 0.513 157 T N 2.332 116.883 114.554 -0.005 0.000 2.906 157 T HA 0.036 4.386 4.350 -0.000 0.000 0.320 157 T C 1.667 176.390 174.700 0.039 0.000 1.088 157 T CA 0.507 62.608 62.100 0.003 0.000 1.120 157 T CB 0.958 69.816 68.868 -0.017 0.000 1.000 157 T HN 0.705 nan 8.240 nan 0.000 0.550 158 A N 3.282 126.144 122.820 0.072 0.000 1.971 158 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 158 A C 1.794 179.390 177.584 0.019 0.000 1.182 158 A CA 2.512 54.580 52.037 0.051 0.000 0.649 158 A CB -1.028 17.993 19.000 0.034 0.000 0.818 158 A HN 1.024 nan 8.150 nan 0.000 0.458 159 D N -3.078 117.329 120.400 0.013 0.000 2.355 159 D HA 0.329 4.969 4.640 -0.000 0.000 0.218 159 D C 1.163 177.468 176.300 0.008 0.000 1.004 159 D CA 1.074 55.079 54.000 0.008 0.000 0.880 159 D CB -0.246 40.556 40.800 0.004 0.000 0.911 159 D HN 0.854 nan 8.370 nan 0.000 0.528 160 G N -0.421 108.385 108.800 0.010 0.000 2.192 160 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.193 160 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.193 160 G C 0.135 175.038 174.900 0.006 0.000 0.999 160 G CA -0.292 44.814 45.100 0.009 0.000 0.659 160 G HN 0.369 nan 8.290 nan 0.000 0.503 161 K N 0.288 120.689 120.400 0.001 0.000 2.258 161 K HA 0.481 4.800 4.320 -0.000 0.000 0.264 161 K C 0.062 176.660 176.600 -0.004 0.000 1.007 161 K CA -0.218 56.067 56.287 -0.003 0.000 0.941 161 K CB 0.873 33.368 32.500 -0.007 0.000 0.966 161 K HN 0.039 nan 8.250 nan 0.000 0.480 162 I N 4.298 124.866 120.570 -0.003 0.000 2.337 162 I HA 0.249 4.418 4.170 -0.000 0.000 0.285 162 I C 0.001 176.114 176.117 -0.006 0.000 1.041 162 I CA -0.403 60.896 61.300 -0.002 0.000 1.199 162 I CB 0.404 38.406 38.000 0.003 0.000 1.370 162 I HN 0.470 nan 8.210 nan 0.000 0.470 163 I N 6.347 126.909 120.570 -0.014 0.000 2.488 163 I HA 0.392 4.562 4.170 -0.000 0.000 0.299 163 I C -0.196 175.916 176.117 -0.009 0.000 0.984 163 I CA -0.848 60.442 61.300 -0.016 0.000 1.250 163 I CB 2.059 40.040 38.000 -0.032 0.000 1.389 163 I HN 0.069 nan 8.210 nan 0.000 0.488 164 V N 6.953 126.866 119.914 -0.001 0.000 2.376 164 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 164 V C -0.057 176.044 176.094 0.012 0.000 1.015 164 V CA -0.411 61.897 62.300 0.013 0.000 0.834 164 V CB 1.207 33.043 31.823 0.022 0.000 1.001 164 V HN 0.443 nan 8.190 nan 0.000 0.428 165 I N 6.420 126.997 120.570 0.013 0.000 2.392 165 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 165 I C -2.520 173.617 176.117 0.034 0.000 0.985 165 I CA -2.229 59.077 61.300 0.009 0.000 1.221 165 I CB 2.288 40.278 38.000 -0.016 0.000 1.366 165 I HN 0.341 nan 8.210 nan 0.000 0.467 166 P HA 0.189 nan 4.420 nan 0.000 0.276 166 P C 0.018 177.330 177.300 0.020 0.000 1.253 166 P CA -0.047 63.070 63.100 0.029 0.000 0.766 166 P CB 0.389 32.097 31.700 0.013 0.000 0.845 167 N N 2.596 121.315 118.700 0.032 0.000 2.133 167 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 167 N C 1.997 177.505 175.510 -0.003 0.000 1.012 167 N CA 1.357 54.428 53.050 0.035 0.000 0.871 167 N CB -0.372 38.132 38.487 0.028 0.000 1.011 167 N HN 0.510 nan 8.380 nan 0.000 0.435 168 G N 1.600 110.370 108.800 -0.049 0.000 2.421 168 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 168 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 168 G C 1.391 176.274 174.900 -0.028 0.000 1.171 168 G CA 0.746 45.812 45.100 -0.057 0.000 0.775 168 G HN 0.275 nan 8.290 nan 0.000 0.543 169 K N 0.132 120.520 120.400 -0.019 0.000 2.057 169 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 169 K C 2.483 179.082 176.600 -0.002 0.000 1.049 169 K CA 0.886 57.166 56.287 -0.013 0.000 0.931 169 K CB -0.255 32.238 32.500 -0.012 0.000 0.714 169 K HN 0.369 nan 8.250 nan 0.000 0.440 170 I N 1.039 121.619 120.570 0.015 0.000 2.163 170 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 170 I C 2.330 178.479 176.117 0.054 0.000 1.085 170 I CA 1.254 62.576 61.300 0.038 0.000 1.347 170 I CB -0.191 37.869 38.000 0.102 0.000 1.044 170 I HN 0.227 nan 8.210 nan 0.000 0.408 171 I N 0.548 121.145 120.570 0.046 0.000 2.394 171 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 171 I C 2.752 178.875 176.117 0.011 0.000 1.136 171 I CA 1.040 62.360 61.300 0.033 0.000 1.425 171 I CB -0.302 37.701 38.000 0.004 0.000 1.079 171 I HN 0.187 nan 8.210 nan 0.000 0.425 172 A N 0.698 123.517 122.820 -0.002 0.000 1.902 172 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 172 A C 1.669 179.251 177.584 -0.003 0.000 1.181 172 A CA 1.353 53.385 52.037 -0.008 0.000 0.623 172 A CB -1.213 17.778 19.000 -0.015 0.000 0.818 172 A HN 0.400 nan 8.150 nan 0.000 0.443 173 G N -0.286 108.513 108.800 -0.002 0.000 2.634 173 G HA2 0.359 4.319 3.960 -0.000 0.000 0.255 173 G HA3 0.359 4.319 3.960 -0.000 0.000 0.255 173 G C -0.264 174.637 174.900 0.002 0.000 1.205 173 G CA -0.644 44.453 45.100 -0.004 0.000 0.884 173 G HN 0.421 nan 8.290 nan 0.000 0.549 174 N N -0.518 118.179 118.700 -0.005 0.000 2.508 174 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 174 N C -0.194 175.315 175.510 -0.003 0.000 1.216 174 N CA 0.339 53.387 53.050 -0.003 0.000 0.943 174 N CB 1.466 39.944 38.487 -0.014 0.000 1.113 174 N HN 0.260 nan 8.380 nan 0.000 0.447 175 I N 2.429 123.008 120.570 0.014 0.000 2.390 175 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 175 I C 0.082 176.196 176.117 -0.006 0.000 1.016 175 I CA -0.586 60.728 61.300 0.024 0.000 1.151 175 I CB 1.225 39.299 38.000 0.124 0.000 1.293 175 I HN 0.322 nan 8.210 nan 0.000 0.458 176 I N 6.471 127.006 120.570 -0.058 0.000 2.339 176 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 176 I C -0.801 175.220 176.117 -0.159 0.000 0.994 176 I CA -0.233 60.978 61.300 -0.149 0.000 1.191 176 I CB 1.072 38.930 38.000 -0.237 0.000 1.343 176 I HN 0.540 nan 8.210 nan 0.000 0.458 177 N N 6.491 125.110 118.700 -0.134 0.000 2.424 177 N HA 0.246 4.986 4.740 -0.000 0.000 0.271 177 N C -0.120 175.354 175.510 -0.060 0.000 0.985 177 N CA -0.301 52.743 53.050 -0.009 0.000 0.921 177 N CB 1.073 39.609 38.487 0.083 0.000 1.149 177 N HN 0.578 nan 8.380 nan 0.000 0.492 178 F N 1.087 121.093 119.950 0.093 0.000 2.416 178 F HA 0.112 4.639 4.527 -0.000 0.000 0.296 178 F C 2.236 178.103 175.800 0.112 0.000 1.099 178 F CA 0.294 58.370 58.000 0.126 0.000 1.427 178 F CB 0.195 39.339 39.000 0.240 0.000 1.079 178 F HN 0.438 nan 8.300 nan 0.000 0.536 179 S N -0.471 115.408 115.700 0.297 0.000 2.603 179 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 179 S C 1.955 176.633 174.600 0.129 0.000 0.967 179 S CA 0.082 58.398 58.200 0.194 0.000 0.920 179 S CB -0.083 63.225 63.200 0.181 0.000 0.773 179 S HN 0.284 nan 8.310 nan 0.000 0.529 180 R N 1.782 122.349 120.500 0.111 0.000 2.052 180 R HA 0.074 4.414 4.340 -0.000 0.000 0.224 180 R C 0.931 177.266 176.300 0.059 0.000 1.165 180 R CA 0.864 57.007 56.100 0.071 0.000 0.939 180 R CB -0.150 30.180 30.300 0.051 0.000 0.834 180 R HN 0.195 nan 8.270 nan 0.000 0.435 181 E N -0.112 120.119 120.200 0.052 0.000 2.410 181 E HA 0.013 4.363 4.350 -0.000 0.000 0.255 181 E C -1.913 174.735 176.600 0.080 0.000 1.194 181 E CA -0.941 55.492 56.400 0.056 0.000 0.955 181 E CB 1.021 30.751 29.700 0.050 0.000 0.988 181 E HN 0.160 nan 8.360 nan 0.000 0.461 182 P HA 0.155 nan 4.420 nan 0.000 0.295 182 P C -0.800 176.569 177.300 0.115 0.000 1.199 182 P CA 0.003 63.157 63.100 0.090 0.000 0.951 182 P CB 0.928 32.669 31.700 0.067 0.000 1.399 183 V N 1.154 121.158 119.914 0.150 0.000 2.487 183 V HA 0.553 4.672 4.120 -0.000 0.000 0.298 183 V C -0.609 175.705 176.094 0.366 0.000 1.028 183 V CA -0.699 61.736 62.300 0.224 0.000 0.860 183 V CB 2.140 34.084 31.823 0.202 0.000 0.991 183 V HN -0.096 nan 8.190 nan 0.000 0.427 184 R N 4.070 124.740 120.500 0.283 0.000 2.960 184 R HA 0.673 5.013 4.340 -0.000 0.000 0.249 184 R C -0.795 175.349 176.300 -0.261 0.000 1.192 184 R CA -0.966 55.188 56.100 0.090 0.000 1.035 184 R CB 1.630 31.929 30.300 -0.001 0.000 1.234 184 R HN 0.661 nan 8.270 nan 0.000 0.493 185 R N 1.520 121.516 120.500 -0.840 0.000 2.494 185 R HA 0.316 4.656 4.340 -0.000 0.000 0.305 185 R C -1.221 174.752 176.300 -0.545 0.000 0.959 185 R CA -0.500 54.951 56.100 -1.082 0.000 0.864 185 R CB 1.064 30.114 30.300 -2.083 0.000 1.159 185 R HN 0.637 nan 8.270 nan 0.000 0.446 186 N N 2.385 120.881 118.700 -0.340 0.000 2.508 186 N HA 0.106 4.846 4.740 -0.000 0.000 0.285 186 N C -0.978 174.406 175.510 -0.211 0.000 1.144 186 N CA -0.112 52.774 53.050 -0.272 0.000 0.978 186 N CB 1.719 40.126 38.487 -0.133 0.000 1.180 186 N HN 0.568 nan 8.380 nan 0.000 0.484 187 E N 2.044 122.072 120.200 -0.286 0.000 2.255 187 E HA 0.259 4.609 4.350 -0.000 0.000 0.256 187 E C -1.275 175.255 176.600 -0.117 0.000 0.887 187 E CA -0.436 55.900 56.400 -0.106 0.000 0.782 187 E CB 0.581 30.215 29.700 -0.109 0.000 1.214 187 E HN 0.267 nan 8.360 nan 0.000 0.417 188 F N 3.729 123.727 119.950 0.080 0.000 2.397 188 F HA 0.510 5.037 4.527 -0.000 0.000 0.331 188 F C 0.483 176.330 175.800 0.079 0.000 1.090 188 F CA -0.705 57.366 58.000 0.119 0.000 1.065 188 F CB 1.102 40.147 39.000 0.074 0.000 1.184 188 F HN 0.345 nan 8.300 nan 0.000 0.499 189 I N 4.239 124.964 120.570 0.258 0.000 2.540 189 I HA 0.267 4.437 4.170 -0.000 0.000 0.280 189 I C -1.320 174.891 176.117 0.156 0.000 1.083 189 I CA -0.400 61.004 61.300 0.173 0.000 1.080 189 I CB 1.227 39.285 38.000 0.096 0.000 1.205 189 I HN 0.326 nan 8.210 nan 0.000 0.459 190 I N 4.997 125.683 120.570 0.195 0.000 2.359 190 I HA 0.542 4.711 4.170 -0.000 0.000 0.294 190 I C 0.746 177.022 176.117 0.265 0.000 0.987 190 I CA -0.121 61.291 61.300 0.188 0.000 1.225 190 I CB 1.753 39.857 38.000 0.174 0.000 1.366 190 I HN 0.465 nan 8.210 nan 0.000 0.466 191 G N 5.201 114.137 108.800 0.227 0.000 2.415 191 G HA2 0.684 4.644 3.960 -0.000 0.000 0.327 191 G HA3 0.684 4.644 3.960 -0.000 0.000 0.327 191 G C -0.707 174.402 174.900 0.348 0.000 1.182 191 G CA -0.532 44.693 45.100 0.208 0.000 0.924 191 G HN 0.602 nan 8.290 nan 0.000 0.470 192 V N -0.494 119.597 119.914 0.296 0.000 3.155 192 V HA 0.948 5.068 4.120 -0.000 0.000 0.313 192 V C 0.620 176.783 176.094 0.115 0.000 1.162 192 V CA -0.898 61.576 62.300 0.290 0.000 1.048 192 V CB 1.162 33.172 31.823 0.312 0.000 1.092 192 V HN 1.297 nan 8.190 nan 0.000 0.447 193 A N -0.440 122.431 122.820 0.085 0.000 2.406 193 A HA 0.480 4.799 4.320 -0.000 0.000 0.243 193 A C 0.484 178.087 177.584 0.031 0.000 1.082 193 A CA 0.087 52.162 52.037 0.064 0.000 0.786 193 A CB -0.352 18.683 19.000 0.057 0.000 1.029 193 A HN 0.993 nan 8.150 nan 0.000 0.495 194 Y N 0.244 120.571 120.300 0.044 0.000 2.181 194 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 194 Y C 1.846 177.764 175.900 0.030 0.000 1.146 194 Y CA 2.505 60.626 58.100 0.034 0.000 1.164 194 Y CB -0.044 38.428 38.460 0.020 0.000 0.982 194 Y HN 0.860 nan 8.280 nan 0.000 0.515 195 D N -1.353 119.147 120.400 0.167 0.000 2.323 195 D HA 0.016 4.655 4.640 -0.000 0.000 0.239 195 D C 0.197 176.522 176.300 0.042 0.000 1.129 195 D CA 0.117 54.172 54.000 0.092 0.000 0.865 195 D CB -0.295 40.540 40.800 0.058 0.000 0.913 195 D HN -0.071 nan 8.370 nan 0.000 0.517 196 S N 0.267 115.989 115.700 0.036 0.000 2.592 196 S HA 0.039 4.509 4.470 -0.000 0.000 0.271 196 S C -0.076 174.525 174.600 0.002 0.000 1.326 196 S CA -0.691 57.503 58.200 -0.011 0.000 1.024 196 S CB 0.884 64.074 63.200 -0.018 0.000 0.921 196 S HN 0.273 nan 8.310 nan 0.000 0.527 197 D N 2.020 122.389 120.400 -0.052 0.000 2.336 197 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 197 D C 1.336 177.613 176.300 -0.039 0.000 1.213 197 D CA -0.375 53.601 54.000 -0.040 0.000 0.870 197 D CB 0.330 41.087 40.800 -0.072 0.000 1.076 197 D HN 0.263 nan 8.370 nan 0.000 0.483 198 I N 3.349 123.947 120.570 0.047 0.000 2.145 198 I HA -0.302 3.868 4.170 -0.000 0.000 0.244 198 I C 1.655 177.746 176.117 -0.042 0.000 1.075 198 I CA 1.315 62.681 61.300 0.110 0.000 1.332 198 I CB -0.602 37.493 38.000 0.158 0.000 1.033 198 I HN 0.493 nan 8.210 nan 0.000 0.410 199 D N 0.091 120.466 120.400 -0.042 0.000 2.117 199 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 199 D C 2.156 178.381 176.300 -0.126 0.000 0.982 199 D CA 1.075 55.034 54.000 -0.068 0.000 0.828 199 D CB -0.127 40.649 40.800 -0.039 0.000 0.967 199 D HN 0.508 nan 8.370 nan 0.000 0.464 200 Q N 0.917 120.628 119.800 -0.148 0.000 2.084 200 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 200 Q C 2.168 177.998 176.000 -0.283 0.000 0.978 200 Q CA 1.156 56.845 55.803 -0.189 0.000 0.844 200 Q CB 0.085 28.705 28.738 -0.196 0.000 0.898 200 Q HN 0.015 nan 8.270 nan 0.000 0.426 201 V N 1.435 121.114 119.914 -0.392 0.000 2.287 201 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 201 V C 2.321 178.162 176.094 -0.423 0.000 1.053 201 V CA 2.146 64.108 62.300 -0.564 0.000 1.027 201 V CB -0.495 30.813 31.823 -0.858 0.000 0.646 201 V HN 0.368 nan 8.190 nan 0.000 0.447 202 K N -0.542 119.614 120.400 -0.405 0.000 2.057 202 K HA -0.259 4.060 4.320 -0.000 0.000 0.207 202 K C 2.268 178.793 176.600 -0.125 0.000 1.049 202 K CA 1.752 57.896 56.287 -0.239 0.000 0.931 202 K CB -0.203 32.214 32.500 -0.138 0.000 0.714 202 K HN 0.338 nan 8.250 nan 0.000 0.440 203 Q N 1.325 121.055 119.800 -0.117 0.000 2.050 203 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 203 Q C 1.859 177.826 176.000 -0.054 0.000 0.980 203 Q CA 1.379 57.138 55.803 -0.073 0.000 0.840 203 Q CB -0.123 28.572 28.738 -0.072 0.000 0.898 203 Q HN 0.297 nan 8.270 nan 0.000 0.424 204 I N -0.180 120.352 120.570 -0.063 0.000 2.226 204 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 204 I C 2.104 178.255 176.117 0.056 0.000 1.100 204 I CA 1.043 62.349 61.300 0.010 0.000 1.374 204 I CB -0.457 37.568 38.000 0.042 0.000 1.057 204 I HN 0.225 nan 8.210 nan 0.000 0.413 205 L N 0.236 121.498 121.223 0.066 0.000 2.017 205 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 205 L C 2.696 179.545 176.870 -0.035 0.000 1.073 205 L CA 1.652 56.498 54.840 0.009 0.000 0.745 205 L CB -0.982 41.074 42.059 -0.006 0.000 0.894 205 L HN 0.261 nan 8.230 nan 0.000 0.432 206 T N -0.615 113.923 114.554 -0.027 0.000 2.788 206 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 206 T C 1.731 176.419 174.700 -0.020 0.000 1.044 206 T CA 1.222 63.310 62.100 -0.021 0.000 1.139 206 T CB -0.258 68.601 68.868 -0.015 0.000 0.867 206 T HN 0.288 nan 8.240 nan 0.000 0.454 207 N N 1.133 119.821 118.700 -0.019 0.000 2.120 207 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 207 N C 1.909 177.407 175.510 -0.021 0.000 1.024 207 N CA 0.949 53.990 53.050 -0.015 0.000 0.852 207 N CB -0.345 38.135 38.487 -0.012 0.000 1.003 207 N HN 0.394 nan 8.380 nan 0.000 0.424 208 I N 1.677 122.227 120.570 -0.032 0.000 2.179 208 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 208 I C 2.269 178.350 176.117 -0.060 0.000 1.088 208 I CA 1.013 62.281 61.300 -0.053 0.000 1.357 208 I CB -0.395 37.549 38.000 -0.093 0.000 1.051 208 I HN 0.122 nan 8.210 nan 0.000 0.409 209 I N -1.603 118.925 120.570 -0.070 0.000 2.439 209 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 209 I C 2.498 178.611 176.117 -0.008 0.000 1.139 209 I CA 1.130 62.401 61.300 -0.047 0.000 1.438 209 I CB -0.649 37.326 38.000 -0.041 0.000 1.085 209 I HN 0.199 nan 8.210 nan 0.000 0.427 210 Q N 1.838 121.634 119.800 -0.006 0.000 2.084 210 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 210 Q C 2.669 178.673 176.000 0.006 0.000 0.978 210 Q CA 2.466 58.272 55.803 0.005 0.000 0.844 210 Q CB -0.403 28.336 28.738 0.001 0.000 0.898 210 Q HN 0.781 nan 8.270 nan 0.000 0.426 211 S N 0.158 115.857 115.700 -0.001 0.000 2.406 211 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 211 S C 0.957 175.562 174.600 0.008 0.000 1.020 211 S CA 0.536 58.737 58.200 0.002 0.000 0.965 211 S CB -0.114 63.084 63.200 -0.003 0.000 0.798 211 S HN 0.171 nan 8.310 nan 0.000 0.488 212 E N 2.596 122.801 120.200 0.007 0.000 2.059 212 E HA 0.135 4.484 4.350 -0.000 0.000 0.262 212 E C 0.016 176.636 176.600 0.034 0.000 1.230 212 E CA 0.060 56.472 56.400 0.020 0.000 0.951 212 E CB -0.194 29.517 29.700 0.019 0.000 1.038 212 E HN 0.367 nan 8.360 nan 0.000 0.425 213 D N 3.659 124.078 120.400 0.033 0.000 2.127 213 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 213 D C 1.246 177.576 176.300 0.049 0.000 1.000 213 D CA 1.744 55.765 54.000 0.036 0.000 0.839 213 D CB 0.005 40.824 40.800 0.032 0.000 0.955 213 D HN 0.458 nan 8.370 nan 0.000 0.446 214 R N -0.088 120.445 120.500 0.056 0.000 2.371 214 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 214 R C 0.170 176.524 176.300 0.089 0.000 1.132 214 R CA 0.325 56.467 56.100 0.070 0.000 1.027 214 R CB -0.350 29.995 30.300 0.074 0.000 0.848 214 R HN 0.321 nan 8.270 nan 0.000 0.479 215 I N 2.131 122.755 120.570 0.089 0.000 2.312 215 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 215 I C -0.264 175.918 176.117 0.109 0.000 1.031 215 I CA -0.792 60.578 61.300 0.117 0.000 1.293 215 I CB 0.992 39.057 38.000 0.107 0.000 1.403 215 I HN -0.113 nan 8.210 nan 0.000 0.484 216 L N 8.968 130.271 121.223 0.133 0.000 2.654 216 L HA -0.029 4.311 4.340 -0.000 0.000 0.271 216 L C 1.593 178.510 176.870 0.078 0.000 1.169 216 L CA 0.621 55.518 54.840 0.095 0.000 0.947 216 L CB -0.167 41.948 42.059 0.093 0.000 1.232 216 L HN 0.469 nan 8.230 nan 0.000 0.486 217 K N 2.156 122.585 120.400 0.049 0.000 2.365 217 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 217 K C 0.960 177.571 176.600 0.018 0.000 1.045 217 K CA 0.719 57.029 56.287 0.038 0.000 0.962 217 K CB 0.026 32.544 32.500 0.029 0.000 0.759 217 K HN 0.751 nan 8.250 nan 0.000 0.469 218 D N 0.062 120.462 120.400 -0.001 0.000 2.340 218 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 218 D C 0.572 176.836 176.300 -0.061 0.000 1.039 218 D CA 0.019 54.004 54.000 -0.025 0.000 0.866 218 D CB 0.353 41.134 40.800 -0.031 0.000 0.913 218 D HN -0.017 nan 8.370 nan 0.000 0.523 219 R N 0.585 121.042 120.500 -0.071 0.000 2.875 219 R HA 0.245 4.584 4.340 -0.000 0.000 0.251 219 R C -0.019 176.249 176.300 -0.054 0.000 1.123 219 R CA -0.832 55.165 56.100 -0.172 0.000 1.064 219 R CB 1.593 31.663 30.300 -0.383 0.000 1.205 219 R HN 0.040 nan 8.270 nan 0.000 0.503 220 E N 1.330 121.489 120.200 -0.068 0.000 2.812 220 E HA -0.191 4.159 4.350 -0.000 0.000 0.276 220 E C -0.768 175.969 176.600 0.229 0.000 0.946 220 E CA 1.055 57.535 56.400 0.134 0.000 0.971 220 E CB 0.438 30.318 29.700 0.300 0.000 0.960 220 E HN 0.310 nan 8.360 nan 0.000 0.479 221 M N 4.016 123.715 119.600 0.166 0.000 2.297 221 M HA 0.111 4.591 4.480 -0.000 0.000 0.241 221 M C -1.313 175.058 176.300 0.118 0.000 1.106 221 M CA -0.327 55.060 55.300 0.146 0.000 0.809 221 M CB 1.549 34.209 32.600 0.100 0.000 2.236 221 M HN 0.320 nan 8.290 nan 0.000 0.362 222 T N 1.159 115.796 114.554 0.139 0.000 2.806 222 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 222 T C -0.070 174.698 174.700 0.114 0.000 0.966 222 T CA -0.449 61.722 62.100 0.120 0.000 1.060 222 T CB 1.814 70.759 68.868 0.129 0.000 0.927 222 T HN 0.263 nan 8.240 nan 0.000 0.485 223 V N 4.813 124.789 119.914 0.103 0.000 2.488 223 V HA 0.570 4.690 4.120 -0.000 0.000 0.293 223 V C -0.151 176.031 176.094 0.147 0.000 1.027 223 V CA -0.751 61.616 62.300 0.110 0.000 0.862 223 V CB 1.354 33.211 31.823 0.056 0.000 1.008 223 V HN 0.781 nan 8.190 nan 0.000 0.428 224 R N 2.814 123.448 120.500 0.223 0.000 2.680 224 R HA 0.541 4.881 4.340 -0.000 0.000 0.269 224 R C -1.432 175.086 176.300 0.364 0.000 1.026 224 R CA -1.093 55.164 56.100 0.262 0.000 0.889 224 R CB 2.495 32.886 30.300 0.151 0.000 1.241 224 R HN 0.553 nan 8.270 nan 0.000 0.463 225 L N 2.441 123.854 121.223 0.316 0.000 2.456 225 L HA 0.130 4.470 4.340 -0.000 0.000 0.277 225 L C 0.458 177.267 176.870 -0.102 0.000 1.124 225 L CA 0.651 55.404 54.840 -0.144 0.000 0.880 225 L CB 0.267 42.260 42.059 -0.110 0.000 1.192 225 L HN 0.651 nan 8.230 nan 0.000 0.463 226 N N 3.063 121.670 118.700 -0.154 0.000 2.508 226 N HA 0.077 4.817 4.740 -0.000 0.000 0.186 226 N C -0.287 175.173 175.510 -0.083 0.000 1.034 226 N CA 0.480 53.491 53.050 -0.065 0.000 0.885 226 N CB 0.421 38.902 38.487 -0.011 0.000 1.135 226 N HN 0.738 nan 8.380 nan 0.000 0.435 227 E N -0.089 120.032 120.200 -0.133 0.000 2.266 227 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 227 E C -1.492 175.032 176.600 -0.127 0.000 0.879 227 E CA -0.699 55.645 56.400 -0.093 0.000 0.762 227 E CB 1.165 30.831 29.700 -0.056 0.000 1.199 227 E HN 0.006 nan 8.360 nan 0.000 0.422 228 L N 4.385 125.576 121.223 -0.055 0.000 2.422 228 L HA 0.329 4.669 4.340 -0.000 0.000 0.256 228 L C 0.728 177.641 176.870 0.072 0.000 1.202 228 L CA 0.299 55.138 54.840 -0.002 0.000 1.119 228 L CB 0.121 42.224 42.059 0.074 0.000 1.383 228 L HN 0.694 nan 8.230 nan 0.000 0.411 229 G N 1.099 109.896 108.800 -0.006 0.000 2.945 229 G HA2 0.127 4.086 3.960 -0.000 0.000 0.248 229 G HA3 0.127 4.086 3.960 -0.000 0.000 0.248 229 G C 1.008 176.019 174.900 0.185 0.000 1.250 229 G CA 0.259 45.394 45.100 0.059 0.000 0.886 229 G HN 0.722 nan 8.290 nan 0.000 0.609 230 A N -0.441 122.461 122.820 0.136 0.000 1.832 230 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 230 A C 2.328 180.025 177.584 0.188 0.000 1.204 230 A CA 2.145 54.261 52.037 0.131 0.000 0.606 230 A CB -0.192 18.859 19.000 0.085 0.000 0.849 230 A HN 0.689 nan 8.150 nan 0.000 0.445 231 S N -1.580 114.233 115.700 0.188 0.000 2.603 231 S HA 0.304 4.774 4.470 -0.000 0.000 0.232 231 S C 0.483 175.235 174.600 0.253 0.000 1.016 231 S CA 0.302 58.631 58.200 0.215 0.000 0.976 231 S CB 0.203 63.492 63.200 0.148 0.000 0.921 231 S HN 0.648 nan 8.310 nan 0.000 0.516 232 S N 0.946 116.749 115.700 0.173 0.000 2.745 232 S HA 0.789 5.259 4.470 -0.000 0.000 0.306 232 S C -1.373 173.009 174.600 -0.363 0.000 1.137 232 S CA -0.745 57.442 58.200 -0.023 0.000 0.900 232 S CB 1.522 64.737 63.200 0.025 0.000 1.176 232 S HN 0.271 nan 8.310 nan 0.000 0.520 233 I N 2.589 122.898 120.570 -0.435 0.000 2.497 233 I HA 0.466 4.635 4.170 -0.000 0.000 0.284 233 I C -2.008 173.893 176.117 -0.359 0.000 1.060 233 I CA -0.642 60.315 61.300 -0.571 0.000 1.071 233 I CB 1.304 38.839 38.000 -0.776 0.000 1.216 233 I HN 0.867 nan 8.210 nan 0.000 0.442 234 N N 6.674 125.174 118.700 -0.333 0.000 2.314 234 N HA 0.580 5.319 4.740 -0.000 0.000 0.304 234 N C -1.521 173.768 175.510 -0.368 0.000 1.073 234 N CA -0.549 52.369 53.050 -0.220 0.000 0.822 234 N CB 1.262 39.723 38.487 -0.044 0.000 1.280 234 N HN 0.206 nan 8.380 nan 0.000 0.489 235 F N 0.129 120.122 119.950 0.072 0.000 2.421 235 F HA 0.487 5.014 4.527 -0.000 0.000 0.337 235 F C 0.416 176.269 175.800 0.089 0.000 1.105 235 F CA -1.149 56.899 58.000 0.079 0.000 1.049 235 F CB 1.474 40.538 39.000 0.107 0.000 1.139 235 F HN 0.242 nan 8.300 nan 0.000 0.479 236 V N 4.626 124.677 119.914 0.228 0.000 2.532 236 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 236 V C -1.111 175.108 176.094 0.207 0.000 1.041 236 V CA -0.484 61.926 62.300 0.184 0.000 0.926 236 V CB 1.719 33.613 31.823 0.118 0.000 0.992 236 V HN 0.525 nan 8.190 nan 0.000 0.457 237 V N 7.884 127.936 119.914 0.229 0.000 2.409 237 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 237 V C -0.125 176.130 176.094 0.269 0.000 1.017 237 V CA -0.629 61.799 62.300 0.212 0.000 0.841 237 V CB 1.656 33.556 31.823 0.129 0.000 1.003 237 V HN 0.915 nan 8.190 nan 0.000 0.426 238 R N 3.540 124.152 120.500 0.187 0.000 2.295 238 R HA 0.794 5.134 4.340 -0.000 0.000 0.324 238 R C -1.282 175.121 176.300 0.172 0.000 0.968 238 R CA -0.544 55.646 56.100 0.150 0.000 0.837 238 R CB 2.269 32.631 30.300 0.104 0.000 1.133 238 R HN 0.451 nan 8.270 nan 0.000 0.450 239 V N 4.132 124.134 119.914 0.146 0.000 2.623 239 V HA 0.329 4.448 4.120 -0.000 0.000 0.304 239 V C -1.124 175.041 176.094 0.118 0.000 1.054 239 V CA -0.845 61.576 62.300 0.200 0.000 0.882 239 V CB 1.595 33.551 31.823 0.221 0.000 1.002 239 V HN 0.671 nan 8.190 nan 0.000 0.424 240 W N 3.229 124.580 121.300 0.085 0.000 2.283 240 W HA 0.734 5.394 4.660 -0.000 0.000 0.341 240 W C 0.552 177.109 176.519 0.064 0.000 1.206 240 W CA 0.064 57.448 57.345 0.065 0.000 1.294 240 W CB 1.250 30.737 29.460 0.046 0.000 1.154 240 W HN 0.567 nan 8.180 nan 0.000 0.613 241 S N 0.091 115.970 115.700 0.299 0.000 2.636 241 S HA 0.325 4.795 4.470 -0.000 0.000 0.268 241 S C -1.343 173.357 174.600 0.168 0.000 1.159 241 S CA -1.368 56.946 58.200 0.190 0.000 0.815 241 S CB 1.060 64.340 63.200 0.133 0.000 1.130 241 S HN 0.406 nan 8.310 nan 0.000 0.471 242 N N 0.680 119.451 118.700 0.119 0.000 2.530 242 N HA 0.442 5.182 4.740 -0.000 0.000 0.277 242 N C 0.985 176.542 175.510 0.077 0.000 1.168 242 N CA -0.194 52.918 53.050 0.103 0.000 0.979 242 N CB 0.656 39.190 38.487 0.078 0.000 1.141 242 N HN 0.470 nan 8.380 nan 0.000 0.459 243 S N 1.201 116.947 115.700 0.077 0.000 2.432 243 S HA -0.317 4.153 4.470 -0.000 0.000 0.266 243 S C 2.013 176.622 174.600 0.014 0.000 1.076 243 S CA 1.930 60.160 58.200 0.050 0.000 1.320 243 S CB -1.230 62.009 63.200 0.064 0.000 1.222 243 S HN 0.850 nan 8.310 nan 0.000 0.439 244 G N 2.403 111.212 108.800 0.015 0.000 2.719 244 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.219 244 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.219 244 G C 1.004 175.911 174.900 0.012 0.000 1.234 244 G CA 1.597 46.698 45.100 0.003 0.000 0.788 244 G HN 0.537 nan 8.290 nan 0.000 0.619 245 D N 0.239 120.660 120.400 0.035 0.000 2.203 245 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 245 D C 2.402 178.731 176.300 0.049 0.000 0.997 245 D CA 0.913 54.944 54.000 0.052 0.000 0.863 245 D CB -0.282 40.557 40.800 0.064 0.000 0.928 245 D HN 0.353 nan 8.370 nan 0.000 0.458 246 L N 0.660 121.897 121.223 0.023 0.000 2.042 246 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 246 L C 2.468 179.308 176.870 -0.050 0.000 1.076 246 L CA 1.503 56.342 54.840 -0.002 0.000 0.749 246 L CB -0.105 41.934 42.059 -0.034 0.000 0.893 246 L HN -0.073 nan 8.230 nan 0.000 0.432 247 Q N 0.384 120.118 119.800 -0.110 0.000 2.079 247 Q HA -0.220 4.119 4.340 -0.000 0.000 0.200 247 Q C 1.770 177.710 176.000 -0.100 0.000 0.974 247 Q CA 2.449 58.098 55.803 -0.256 0.000 0.840 247 Q CB -0.296 28.240 28.738 -0.336 0.000 0.898 247 Q HN 0.595 nan 8.270 nan 0.000 0.430 248 N N -0.942 117.819 118.700 0.101 0.000 2.188 248 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 248 N C 1.569 177.218 175.510 0.233 0.000 1.018 248 N CA 1.227 54.440 53.050 0.272 0.000 0.858 248 N CB -0.114 38.501 38.487 0.212 0.000 0.989 248 N HN 0.044 nan 8.380 nan 0.000 0.426 249 V N 0.338 120.351 119.914 0.166 0.000 2.295 249 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 249 V C 1.872 178.137 176.094 0.284 0.000 1.049 249 V CA 1.580 63.993 62.300 0.189 0.000 1.024 249 V CB -0.645 31.280 31.823 0.169 0.000 0.648 249 V HN 0.383 nan 8.190 nan 0.000 0.447 250 Y N -0.799 119.565 120.300 0.108 0.000 2.145 250 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 250 Y C 2.330 178.372 175.900 0.237 0.000 1.145 250 Y CA 1.722 59.876 58.100 0.091 0.000 1.148 250 Y CB -0.309 37.937 38.460 -0.356 0.000 0.981 250 Y HN 0.218 nan 8.280 nan 0.000 0.507 251 W N 1.319 122.670 121.300 0.085 0.000 2.358 251 W HA -0.207 4.452 4.660 -0.000 0.000 0.303 251 W C 2.105 178.580 176.519 -0.073 0.000 1.208 251 W CA 1.767 59.090 57.345 -0.037 0.000 1.274 251 W CB -0.955 28.534 29.460 0.047 0.000 1.138 251 W HN 0.247 nan 8.180 nan 0.000 0.515 252 D N -0.402 120.140 120.400 0.236 0.000 2.097 252 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 252 D C 2.282 178.604 176.300 0.037 0.000 0.984 252 D CA 1.344 55.409 54.000 0.108 0.000 0.826 252 D CB -0.535 40.326 40.800 0.101 0.000 0.973 252 D HN -0.061 nan 8.370 nan 0.000 0.460 253 V N 1.446 121.388 119.914 0.046 0.000 2.469 253 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 253 V C 2.447 178.437 176.094 -0.174 0.000 1.064 253 V CA 0.969 63.201 62.300 -0.113 0.000 1.066 253 V CB -0.393 31.252 31.823 -0.298 0.000 0.667 253 V HN 0.124 nan 8.190 nan 0.000 0.461 254 L N 0.312 121.489 121.223 -0.076 0.000 2.072 254 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 254 L C 2.417 179.227 176.870 -0.100 0.000 1.079 254 L CA 2.141 56.905 54.840 -0.127 0.000 0.752 254 L CB -0.745 41.169 42.059 -0.243 0.000 0.906 254 L HN 0.406 nan 8.230 nan 0.000 0.436 255 E N -0.736 119.433 120.200 -0.052 0.000 2.085 255 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 255 E C 2.329 178.911 176.600 -0.030 0.000 0.994 255 E CA 1.080 57.460 56.400 -0.032 0.000 0.801 255 E CB -0.018 29.669 29.700 -0.022 0.000 0.743 255 E HN 0.316 nan 8.360 nan 0.000 0.453 256 R N 0.656 121.128 120.500 -0.048 0.000 2.073 256 R HA -0.091 4.248 4.340 -0.000 0.000 0.234 256 R C 2.239 178.502 176.300 -0.062 0.000 1.134 256 R CA 1.500 57.572 56.100 -0.047 0.000 0.952 256 R CB -0.405 29.857 30.300 -0.064 0.000 0.850 256 R HN 0.264 nan 8.270 nan 0.000 0.433 257 I N 0.496 120.977 120.570 -0.148 0.000 2.361 257 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 257 I C 2.140 178.183 176.117 -0.122 0.000 1.133 257 I CA 1.366 62.495 61.300 -0.284 0.000 1.413 257 I CB -0.305 37.426 38.000 -0.448 0.000 1.073 257 I HN 0.158 nan 8.210 nan 0.000 0.424 258 K N 1.646 122.070 120.400 0.040 0.000 2.062 258 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 258 K C 2.130 178.868 176.600 0.230 0.000 1.051 258 K CA 1.479 57.941 56.287 0.291 0.000 0.941 258 K CB -0.154 32.429 32.500 0.138 0.000 0.719 258 K HN 0.132 nan 8.250 nan 0.000 0.440 259 R N 0.312 120.878 120.500 0.109 0.000 2.062 259 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 259 R C 2.243 178.596 176.300 0.088 0.000 1.128 259 R CA 1.343 57.493 56.100 0.083 0.000 0.960 259 R CB -0.251 30.075 30.300 0.044 0.000 0.855 259 R HN 0.235 nan 8.270 nan 0.000 0.432 260 E N 0.348 120.611 120.200 0.105 0.000 2.051 260 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 260 E C 1.888 178.613 176.600 0.208 0.000 0.991 260 E CA 1.190 57.672 56.400 0.137 0.000 0.799 260 E CB -0.193 29.604 29.700 0.162 0.000 0.748 260 E HN 0.208 nan 8.360 nan 0.000 0.449 261 F N 1.930 121.822 119.950 -0.096 0.000 2.186 261 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 261 F C 2.109 177.742 175.800 -0.278 0.000 1.090 261 F CA 0.796 58.651 58.000 -0.242 0.000 1.307 261 F CB -0.555 38.177 39.000 -0.446 0.000 1.019 261 F HN -0.022 nan 8.300 nan 0.000 0.489 262 D N -0.110 120.290 120.400 -0.001 0.000 2.097 262 D HA -0.129 4.510 4.640 -0.000 0.000 0.195 262 D C 2.377 178.652 176.300 -0.042 0.000 0.989 262 D CA 1.475 55.447 54.000 -0.046 0.000 0.827 262 D CB -0.426 40.390 40.800 0.027 0.000 0.966 262 D HN 0.219 nan 8.370 nan 0.000 0.456 263 A N 1.105 123.917 122.820 -0.013 0.000 1.873 263 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 263 A C 2.248 179.800 177.584 -0.053 0.000 1.186 263 A CA 1.974 53.997 52.037 -0.024 0.000 0.616 263 A CB -0.621 18.375 19.000 -0.007 0.000 0.823 263 A HN 0.224 nan 8.150 nan 0.000 0.442 264 A N -1.858 120.918 122.820 -0.074 0.000 2.216 264 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 264 A C 1.937 179.431 177.584 -0.150 0.000 1.160 264 A CA 1.449 53.414 52.037 -0.121 0.000 0.725 264 A CB -1.027 17.869 19.000 -0.174 0.000 0.784 264 A HN 1.955 nan 8.150 nan 0.000 0.472 265 G N -1.262 107.451 108.800 -0.144 0.000 2.176 265 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.253 265 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.253 265 G C 0.172 174.953 174.900 -0.199 0.000 0.979 265 G CA 0.138 45.151 45.100 -0.145 0.000 0.641 265 G HN 0.486 nan 8.290 nan 0.000 0.530 266 I N 1.777 122.168 120.570 -0.298 0.000 2.598 266 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 266 I C 0.847 176.753 176.117 -0.351 0.000 1.140 266 I CA 0.346 61.416 61.300 -0.384 0.000 1.420 266 I CB 1.277 38.836 38.000 -0.736 0.000 1.387 266 I HN 0.142 nan 8.210 nan 0.000 0.553 267 S N 6.691 122.255 115.700 -0.228 0.000 2.457 267 S HA 0.450 4.919 4.470 -0.000 0.000 0.289 267 S C -0.385 174.187 174.600 -0.046 0.000 1.163 267 S CA -0.565 57.533 58.200 -0.170 0.000 1.078 267 S CB 0.224 63.369 63.200 -0.091 0.000 0.987 267 S HN 0.320 nan 8.310 nan 0.000 0.482 268 F N 6.772 126.763 119.950 0.069 0.000 2.405 268 F HA 0.280 4.806 4.527 -0.000 0.000 0.358 268 F C -1.321 174.494 175.800 0.025 0.000 1.151 268 F CA -1.919 56.135 58.000 0.089 0.000 1.161 268 F CB 0.752 39.810 39.000 0.098 0.000 1.245 268 F HN 0.416 nan 8.300 nan 0.000 0.545 269 P HA 0.056 nan 4.420 nan 0.000 0.275 269 P C -0.841 176.582 177.300 0.204 0.000 1.228 269 P CA -0.116 63.053 63.100 0.116 0.000 0.786 269 P CB 1.054 32.829 31.700 0.125 0.000 0.927 270 Y N 1.327 121.690 120.300 0.106 0.000 2.314 270 Y HA 0.316 4.866 4.550 -0.000 0.000 0.359 270 Y C -1.495 174.451 175.900 0.077 0.000 1.360 270 Y CA -2.384 55.766 58.100 0.083 0.000 1.697 270 Y CB -1.511 36.990 38.460 0.069 0.000 1.630 270 Y HN 0.278 nan 8.280 nan 0.000 0.583 271 P HA 0.124 nan 4.420 nan 0.000 0.276 271 P C -0.622 176.762 177.300 0.140 0.000 1.243 271 P CA -0.233 62.957 63.100 0.150 0.000 0.768 271 P CB 0.563 32.321 31.700 0.098 0.000 0.856 272 Q N 2.380 122.253 119.800 0.121 0.000 2.318 272 Q HA 0.660 5.000 4.340 -0.000 0.000 0.222 272 Q C -0.157 175.884 176.000 0.069 0.000 1.003 272 Q CA -0.171 55.690 55.803 0.096 0.000 0.936 272 Q CB 1.053 29.847 28.738 0.093 0.000 1.204 272 Q HN 0.459 nan 8.270 nan 0.000 0.524 273 M N 1.016 120.646 119.600 0.049 0.000 2.431 273 M HA 0.175 4.655 4.480 -0.000 0.000 0.213 273 M C -2.206 174.102 176.300 0.015 0.000 0.955 273 M CA -0.154 55.167 55.300 0.035 0.000 0.844 273 M CB 1.423 34.051 32.600 0.046 0.000 2.440 273 M HN 0.255 nan 8.290 nan 0.000 0.434 274 D N 3.647 124.047 120.400 -0.001 0.000 2.313 274 D HA 0.398 5.038 4.640 -0.000 0.000 0.239 274 D C -0.927 175.361 176.300 -0.021 0.000 1.142 274 D CA 0.082 54.066 54.000 -0.026 0.000 0.847 274 D CB 2.263 43.042 40.800 -0.035 0.000 1.082 274 D HN 0.459 nan 8.370 nan 0.000 0.480 275 V N 3.883 123.771 119.914 -0.045 0.000 2.435 275 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 275 V C -0.754 175.288 176.094 -0.087 0.000 1.030 275 V CA -0.738 61.558 62.300 -0.007 0.000 0.881 275 V CB 1.387 33.264 31.823 0.090 0.000 0.983 275 V HN 0.381 nan 8.190 nan 0.000 0.445 276 N N 7.109 125.822 118.700 0.022 0.000 2.437 276 N HA 0.389 5.129 4.740 -0.000 0.000 0.259 276 N C -0.704 174.940 175.510 0.224 0.000 0.983 276 N CA -0.093 52.971 53.050 0.023 0.000 0.937 276 N CB 1.335 39.839 38.487 0.028 0.000 1.122 276 N HN 0.585 nan 8.380 nan 0.000 0.499 277 F N 1.354 121.306 119.950 0.004 0.000 2.399 277 F HA 0.246 4.773 4.527 -0.000 0.000 0.342 277 F C 0.954 176.755 175.800 0.003 0.000 1.106 277 F CA -0.386 57.617 58.000 0.004 0.000 1.196 277 F CB 1.141 40.144 39.000 0.005 0.000 1.163 277 F HN 0.068 nan 8.300 nan 0.000 0.547 278 K N 4.052 124.548 120.400 0.161 0.000 2.637 278 K HA 0.295 4.615 4.320 -0.000 0.000 0.248 278 K C -0.689 175.917 176.600 0.010 0.000 0.971 278 K CA -0.950 55.381 56.287 0.073 0.000 0.858 278 K CB 2.034 34.567 32.500 0.055 0.000 1.170 278 K HN 0.464 nan 8.250 nan 0.000 0.443 279 R N 1.409 121.916 120.500 0.011 0.000 2.582 279 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 279 R C -0.189 176.105 176.300 -0.010 0.000 1.078 279 R CA -0.415 55.675 56.100 -0.016 0.000 1.127 279 R CB 1.527 31.825 30.300 -0.004 0.000 1.038 279 R HN 0.433 nan 8.270 nan 0.000 0.500 280 V N 0.000 119.903 119.914 -0.018 0.000 2.409 280 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 280 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 280 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556