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 3fij_1_C DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXQQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.856 176.870 -0.024 0.000 1.165 3 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 3 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 4 K N 0.364 120.756 120.400 -0.013 0.000 2.090 4 K HA 0.678 4.997 4.320 -0.001 0.000 0.249 4 K C -2.490 174.143 176.600 0.056 0.000 0.995 4 K CA -1.526 54.783 56.287 0.037 0.000 0.914 4 K CB 0.428 32.983 32.500 0.092 0.000 1.057 4 K HN 0.405 nan 8.250 nan 0.000 0.462 5 P HA 0.067 nan 4.420 nan 0.000 0.276 5 P C -0.914 176.452 177.300 0.110 0.000 1.235 5 P CA -0.396 62.739 63.100 0.057 0.000 0.772 5 P CB 0.638 32.353 31.700 0.025 0.000 0.871 6 V N 5.321 125.307 119.914 0.119 0.000 2.488 6 V HA 0.181 4.301 4.120 -0.001 0.000 0.277 6 V C 0.421 176.575 176.094 0.101 0.000 1.046 6 V CA -0.045 62.358 62.300 0.171 0.000 0.986 6 V CB 0.450 32.382 31.823 0.181 0.000 0.989 6 V HN 0.393 nan 8.190 nan 0.000 0.475 7 I N 4.455 125.071 120.570 0.076 0.000 2.382 7 I HA 0.397 4.566 4.170 -0.001 0.000 0.286 7 I C 0.787 176.920 176.117 0.027 0.000 1.002 7 I CA -0.077 61.254 61.300 0.051 0.000 1.135 7 I CB 1.339 39.371 38.000 0.054 0.000 1.288 7 I HN 0.689 nan 8.210 nan 0.000 0.448 8 G N 7.592 116.414 108.800 0.036 0.000 2.351 8 G HA2 0.542 4.501 3.960 -0.001 0.000 0.287 8 G HA3 0.542 4.501 3.960 -0.001 0.000 0.287 8 G C -0.172 174.731 174.900 0.006 0.000 1.159 8 G CA -0.343 44.769 45.100 0.021 0.000 0.929 8 G HN 0.528 nan 8.290 nan 0.000 0.435 9 I N 2.140 122.701 120.570 -0.015 0.000 2.321 9 I HA 0.186 4.355 4.170 -0.001 0.000 0.291 9 I C 0.824 176.911 176.117 -0.051 0.000 0.998 9 I CA -0.513 60.759 61.300 -0.047 0.000 1.227 9 I CB 1.756 39.724 38.000 -0.053 0.000 1.368 9 I HN 0.356 nan 8.210 nan 0.000 0.466 10 T N 4.426 118.934 114.554 -0.077 0.000 2.904 10 T HA 0.666 5.016 4.350 -0.001 0.000 0.290 10 T C 0.068 174.724 174.700 -0.074 0.000 1.018 10 T CA -0.146 61.931 62.100 -0.040 0.000 1.075 10 T CB 1.054 69.897 68.868 -0.042 0.000 0.986 10 T HN 0.901 nan 8.240 nan 0.000 0.523 31 Q N 2.166 122.040 119.800 0.124 0.000 2.173 31 Q HA -0.083 4.256 4.340 -0.001 0.000 0.208 31 Q C 1.638 177.675 176.000 0.062 0.000 0.989 31 Q CA 2.585 58.433 55.803 0.075 0.000 0.872 31 Q CB 0.006 28.769 28.738 0.042 0.000 0.909 31 Q HN 0.492 nan 8.270 nan 0.000 0.420 32 R N -1.431 119.086 120.500 0.029 0.000 2.152 32 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 32 R C 1.911 178.125 176.300 -0.144 0.000 1.117 32 R CA 1.473 57.556 56.100 -0.028 0.000 0.981 32 R CB -0.280 29.976 30.300 -0.074 0.000 0.870 32 R HN 0.430 nan 8.270 nan 0.000 0.451 33 Y N -1.064 119.214 120.300 -0.037 0.000 2.263 33 Y HA -0.140 4.409 4.550 -0.001 0.000 0.292 33 Y C 2.239 178.031 175.900 -0.179 0.000 1.130 33 Y CA 0.766 58.798 58.100 -0.114 0.000 1.179 33 Y CB -0.362 38.093 38.460 -0.007 0.000 0.998 33 Y HN -0.184 nan 8.280 nan 0.000 0.532 34 V N 0.365 120.313 119.914 0.055 0.000 2.261 34 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 34 V C 1.878 177.917 176.094 -0.093 0.000 1.047 34 V CA 2.178 64.460 62.300 -0.030 0.000 1.015 34 V CB -0.570 31.242 31.823 -0.017 0.000 0.642 34 V HN 0.395 nan 8.190 nan 0.000 0.446 35 D N 0.409 120.771 120.400 -0.063 0.000 2.116 35 D HA -0.202 4.437 4.640 -0.001 0.000 0.193 35 D C 2.225 178.389 176.300 -0.226 0.000 0.998 35 D CA 1.828 55.815 54.000 -0.022 0.000 0.836 35 D CB -0.415 40.479 40.800 0.156 0.000 0.951 35 D HN 0.458 nan 8.370 nan 0.000 0.449 36 A N 1.408 123.829 122.820 -0.666 0.000 1.865 36 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 36 A C 2.258 179.409 177.584 -0.722 0.000 1.191 36 A CA 1.217 52.391 52.037 -1.438 0.000 0.623 36 A CB -0.626 17.026 19.000 -2.247 0.000 0.826 36 A HN 0.134 nan 8.150 nan 0.000 0.444 37 I N -0.115 120.222 120.570 -0.387 0.000 2.226 37 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 37 I C 2.628 178.687 176.117 -0.097 0.000 1.100 37 I CA 1.668 62.883 61.300 -0.141 0.000 1.374 37 I CB -1.687 36.281 38.000 -0.053 0.000 1.057 37 I HN 0.495 nan 8.210 nan 0.000 0.413 38 Q N 0.482 120.224 119.800 -0.098 0.000 2.046 38 Q HA -0.249 4.090 4.340 -0.001 0.000 0.200 38 Q C 2.183 178.175 176.000 -0.014 0.000 0.975 38 Q CA 1.704 57.487 55.803 -0.033 0.000 0.836 38 Q CB -0.209 28.517 28.738 -0.020 0.000 0.896 38 Q HN 0.275 nan 8.270 nan 0.000 0.428 39 K N 0.519 120.901 120.400 -0.030 0.000 2.160 39 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 39 K C 1.426 178.037 176.600 0.019 0.000 1.047 39 K CA 1.096 57.402 56.287 0.031 0.000 0.930 39 K CB -0.161 32.411 32.500 0.120 0.000 0.720 39 K HN 0.028 nan 8.250 nan 0.000 0.450 40 V N -0.419 119.481 119.914 -0.024 0.000 3.647 40 V HA 0.229 4.348 4.120 -0.001 0.000 0.279 40 V C 0.918 177.019 176.094 0.013 0.000 1.314 40 V CA 0.732 63.034 62.300 0.003 0.000 1.125 40 V CB 0.123 31.949 31.823 0.006 0.000 0.907 40 V HN 0.678 nan 8.190 nan 0.000 0.434 41 G N -0.340 108.471 108.800 0.018 0.000 2.144 41 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 41 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 41 G C 0.457 175.385 174.900 0.046 0.000 0.988 41 G CA -0.064 45.055 45.100 0.031 0.000 0.659 41 G HN 0.945 nan 8.290 nan 0.000 0.522 42 G N -0.802 108.025 108.800 0.045 0.000 2.461 42 G HA2 0.652 4.611 3.960 -0.001 0.000 0.329 42 G HA3 0.652 4.611 3.960 -0.001 0.000 0.329 42 G C -0.751 174.221 174.900 0.119 0.000 1.170 42 G CA -0.917 44.227 45.100 0.072 0.000 0.935 42 G HN 0.792 nan 8.290 nan 0.000 0.492 43 F N 3.362 123.316 119.950 0.007 0.000 2.308 43 F HA 0.493 5.019 4.527 -0.001 0.000 0.370 43 F C -2.001 173.809 175.800 0.016 0.000 1.100 43 F CA -3.015 54.991 58.000 0.010 0.000 1.108 43 F CB 1.826 40.832 39.000 0.009 0.000 1.293 43 F HN 0.171 nan 8.300 nan 0.000 0.478 44 P HA 0.385 nan 4.420 nan 0.000 0.281 44 P C -0.995 175.992 177.300 -0.521 0.000 1.249 44 P CA -0.257 62.622 63.100 -0.368 0.000 0.810 44 P CB 2.247 33.817 31.700 -0.217 0.000 1.008 45 I N -1.757 118.670 120.570 -0.238 0.000 2.656 45 I HA 0.734 4.903 4.170 -0.001 0.000 0.292 45 I C -1.040 175.040 176.117 -0.062 0.000 1.144 45 I CA -1.491 59.720 61.300 -0.149 0.000 1.038 45 I CB 2.376 40.356 38.000 -0.033 0.000 1.244 45 I HN 0.230 nan 8.210 nan 0.000 0.420 46 A N 7.288 130.083 122.820 -0.042 0.000 2.320 46 A HA 0.668 4.987 4.320 -0.001 0.000 0.287 46 A C -0.368 177.229 177.584 0.022 0.000 1.181 46 A CA -0.484 51.545 52.037 -0.013 0.000 0.831 46 A CB 0.372 19.365 19.000 -0.012 0.000 1.102 46 A HN 0.770 nan 8.150 nan 0.000 0.513 47 L N 5.795 127.046 121.223 0.047 0.000 2.259 47 L HA 0.320 4.659 4.340 -0.001 0.000 0.288 47 L C -1.705 175.239 176.870 0.122 0.000 1.051 47 L CA -1.669 53.235 54.840 0.107 0.000 0.824 47 L CB 0.957 43.109 42.059 0.154 0.000 1.206 47 L HN 0.592 nan 8.230 nan 0.000 0.429 48 P HA 0.149 nan 4.420 nan 0.000 0.274 48 P C -0.137 177.152 177.300 -0.018 0.000 1.256 48 P CA -0.432 62.685 63.100 0.028 0.000 0.795 48 P CB 1.131 32.826 31.700 -0.008 0.000 1.038 49 I N 1.073 121.617 120.570 -0.043 0.000 2.598 49 I HA 0.073 4.242 4.170 -0.001 0.000 0.284 49 I C 1.111 176.954 176.117 -0.457 0.000 1.140 49 I CA 1.013 62.206 61.300 -0.177 0.000 1.420 49 I CB -0.116 37.911 38.000 0.046 0.000 1.387 49 I HN 0.329 nan 8.210 nan 0.000 0.553 50 D N 4.625 124.359 120.400 -1.110 0.000 2.732 50 D HA 0.156 4.796 4.640 -0.001 0.000 0.292 50 D C -1.149 174.812 176.300 -0.564 0.000 1.135 50 D CA -0.518 53.033 54.000 -0.747 0.000 1.071 50 D CB 1.896 42.306 40.800 -0.649 0.000 1.457 50 D HN 0.436 nan 8.370 nan 0.000 0.547 51 D N -0.137 120.127 120.400 -0.227 0.000 2.372 51 D HA 0.080 4.719 4.640 -0.001 0.000 0.243 51 D C -1.633 174.736 176.300 0.116 0.000 1.121 51 D CA -1.333 52.639 54.000 -0.048 0.000 0.898 51 D CB 1.782 42.571 40.800 -0.019 0.000 1.202 51 D HN -0.014 nan 8.370 nan 0.000 0.428 52 P HA -0.178 nan 4.420 nan 0.000 0.216 52 P C 1.393 178.782 177.300 0.147 0.000 1.153 52 P CA 1.583 64.805 63.100 0.202 0.000 0.858 52 P CB 0.004 31.764 31.700 0.100 0.000 0.789 53 S N -2.525 113.231 115.700 0.093 0.000 2.500 53 S HA -0.123 4.347 4.470 -0.001 0.000 0.239 53 S C 1.846 176.497 174.600 0.084 0.000 0.989 53 S CA 1.701 59.941 58.200 0.067 0.000 0.951 53 S CB -1.583 61.642 63.200 0.042 0.000 0.759 53 S HN 0.102 nan 8.310 nan 0.000 0.523 54 T N 0.406 115.042 114.554 0.136 0.000 3.086 54 T HA 0.513 4.862 4.350 -0.001 0.000 0.250 54 T C 1.698 176.519 174.700 0.201 0.000 1.074 54 T CA 0.519 62.707 62.100 0.147 0.000 0.988 54 T CB -0.515 68.428 68.868 0.124 0.000 0.988 54 T HN 0.557 nan 8.240 nan 0.000 0.530 55 A N 1.062 123.998 122.820 0.193 0.000 1.908 55 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 55 A C 2.474 180.069 177.584 0.017 0.000 1.181 55 A CA 2.049 54.113 52.037 0.044 0.000 0.627 55 A CB -1.107 17.839 19.000 -0.089 0.000 0.818 55 A HN 0.626 nan 8.150 nan 0.000 0.445 56 V N -1.546 118.384 119.914 0.028 0.000 2.490 56 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 56 V C 2.347 178.459 176.094 0.031 0.000 1.061 56 V CA 2.494 64.805 62.300 0.019 0.000 1.064 56 V CB -1.213 30.620 31.823 0.018 0.000 0.670 56 V HN 0.717 nan 8.190 nan 0.000 0.461 57 Q N 0.841 120.670 119.800 0.048 0.000 2.172 57 Q HA -0.036 4.304 4.340 -0.001 0.000 0.200 57 Q C 2.206 178.241 176.000 0.059 0.000 0.964 57 Q CA 1.769 57.602 55.803 0.050 0.000 0.855 57 Q CB -0.406 28.365 28.738 0.055 0.000 0.918 57 Q HN 0.716 nan 8.270 nan 0.000 0.444 58 A N 1.193 124.059 122.820 0.076 0.000 1.877 58 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 58 A C 1.979 179.590 177.584 0.045 0.000 1.186 58 A CA 1.347 53.433 52.037 0.082 0.000 0.620 58 A CB -0.568 18.504 19.000 0.119 0.000 0.822 58 A HN 0.492 nan 8.150 nan 0.000 0.443 59 I N 1.251 121.833 120.570 0.020 0.000 2.493 59 I HA -0.156 4.014 4.170 -0.001 0.000 0.254 59 I C 2.617 178.749 176.117 0.026 0.000 1.160 59 I CA 1.836 63.145 61.300 0.014 0.000 1.445 59 I CB -1.403 36.596 38.000 -0.002 0.000 1.086 59 I HN 0.525 nan 8.210 nan 0.000 0.433 60 S N 0.652 116.369 115.700 0.028 0.000 2.507 60 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 60 S C 1.726 176.347 174.600 0.035 0.000 0.988 60 S CA 0.594 58.811 58.200 0.028 0.000 0.944 60 S CB -0.332 62.885 63.200 0.027 0.000 0.762 60 S HN 0.286 nan 8.310 nan 0.000 0.526 61 L N 0.601 121.850 121.223 0.043 0.000 2.477 61 L HA 0.490 4.829 4.340 -0.001 0.000 0.220 61 L C 0.670 177.577 176.870 0.062 0.000 1.106 61 L CA 0.344 55.216 54.840 0.053 0.000 0.851 61 L CB 0.221 42.319 42.059 0.064 0.000 0.994 61 L HN 0.331 nan 8.230 nan 0.000 0.462 62 V N -1.249 118.697 119.914 0.054 0.000 3.019 62 V HA 0.313 4.432 4.120 -0.001 0.000 0.317 62 V C 0.252 176.375 176.094 0.048 0.000 1.094 62 V CA -0.510 61.825 62.300 0.059 0.000 1.000 62 V CB 2.108 33.964 31.823 0.055 0.000 1.060 62 V HN 0.105 nan 8.190 nan 0.000 0.443 63 D N 2.296 122.726 120.400 0.050 0.000 2.392 63 D HA 0.264 4.903 4.640 -0.001 0.000 0.206 63 D C 0.403 176.723 176.300 0.034 0.000 1.046 63 D CA 1.012 55.033 54.000 0.035 0.000 0.865 63 D CB 1.208 42.026 40.800 0.030 0.000 0.969 63 D HN 0.688 nan 8.370 nan 0.000 0.509 64 G N 0.432 109.260 108.800 0.046 0.000 2.704 64 G HA2 0.500 4.459 3.960 -0.001 0.000 0.293 64 G HA3 0.500 4.459 3.960 -0.001 0.000 0.293 64 G C -2.077 172.868 174.900 0.075 0.000 1.421 64 G CA -0.536 44.601 45.100 0.060 0.000 0.870 64 G HN 0.020 nan 8.290 nan 0.000 0.492 65 L N 1.018 122.303 121.223 0.102 0.000 2.362 65 L HA 0.756 5.095 4.340 -0.001 0.000 0.275 65 L C -1.154 175.785 176.870 0.114 0.000 0.998 65 L CA -1.058 53.833 54.840 0.084 0.000 0.820 65 L CB 1.771 43.867 42.059 0.061 0.000 1.270 65 L HN 0.446 nan 8.230 nan 0.000 0.415 66 L N 6.836 128.097 121.223 0.063 0.000 2.345 66 L HA 0.477 4.816 4.340 -0.001 0.000 0.274 66 L C -1.285 175.538 176.870 -0.078 0.000 0.999 66 L CA -0.395 54.466 54.840 0.036 0.000 0.849 66 L CB 1.329 43.435 42.059 0.078 0.000 1.220 66 L HN 0.645 nan 8.230 nan 0.000 0.422 67 L N 4.594 125.754 121.223 -0.105 0.000 2.305 67 L HA 0.386 4.725 4.340 -0.001 0.000 0.281 67 L C 0.709 177.424 176.870 -0.259 0.000 1.085 67 L CA -0.034 54.718 54.840 -0.148 0.000 0.813 67 L CB 1.435 43.436 42.059 -0.096 0.000 1.157 67 L HN 0.564 nan 8.230 nan 0.000 0.436 68 T N 1.519 115.891 114.554 -0.303 0.000 2.936 68 T HA 0.434 4.784 4.350 -0.001 0.000 0.282 68 T C 0.587 175.179 174.700 -0.181 0.000 1.003 68 T CA -0.221 61.611 62.100 -0.447 0.000 1.005 68 T CB 1.656 70.095 68.868 -0.715 0.000 1.097 68 T HN 0.749 nan 8.240 nan 0.000 0.532 69 G N -0.881 107.909 108.800 -0.017 0.000 2.647 69 G HA2 0.523 4.483 3.960 -0.001 0.000 0.271 69 G HA3 0.523 4.483 3.960 -0.001 0.000 0.271 69 G C 0.336 175.299 174.900 0.105 0.000 1.300 69 G CA 0.230 45.414 45.100 0.141 0.000 0.997 69 G HN 1.085 nan 8.290 nan 0.000 0.533 70 G N -1.838 107.043 108.800 0.136 0.000 2.398 70 G HA2 0.289 4.249 3.960 -0.001 0.000 0.251 70 G HA3 0.289 4.249 3.960 -0.001 0.000 0.251 70 G C -0.724 174.249 174.900 0.121 0.000 1.277 70 G CA -0.598 44.566 45.100 0.107 0.000 0.927 70 G HN 0.757 nan 8.290 nan 0.000 0.477 71 Q N 0.222 120.097 119.800 0.124 0.000 2.318 71 Q HA 0.407 4.747 4.340 -0.001 0.000 0.222 71 Q C -0.709 175.400 176.000 0.182 0.000 1.003 71 Q CA -0.714 55.184 55.803 0.157 0.000 0.936 71 Q CB 0.682 29.520 28.738 0.166 0.000 1.204 71 Q HN 0.469 nan 8.270 nan 0.000 0.524 72 D N 0.630 121.168 120.400 0.230 0.000 2.449 72 D HA 0.060 4.699 4.640 -0.001 0.000 0.236 72 D C -0.310 176.114 176.300 0.205 0.000 1.149 72 D CA 0.163 54.294 54.000 0.219 0.000 0.878 72 D CB 0.431 41.404 40.800 0.289 0.000 1.198 72 D HN 0.202 nan 8.370 nan 0.000 0.446 73 I N 0.910 121.566 120.570 0.144 0.000 2.575 73 I HA 0.004 4.173 4.170 -0.001 0.000 0.285 73 I C 1.310 177.434 176.117 0.012 0.000 1.085 73 I CA -0.151 61.220 61.300 0.117 0.000 1.403 73 I CB 0.385 38.458 38.000 0.123 0.000 1.409 73 I HN 0.284 nan 8.210 nan 0.000 0.557 74 T N 4.534 119.026 114.554 -0.105 0.000 2.934 74 T HA 0.106 4.455 4.350 -0.001 0.000 0.306 74 T C -1.786 172.591 174.700 -0.539 0.000 1.042 74 T CA -0.974 60.804 62.100 -0.538 0.000 1.145 74 T CB 0.678 69.365 68.868 -0.301 0.000 0.982 74 T HN 0.411 nan 8.240 nan 0.000 0.544 75 P HA -0.145 nan 4.420 nan 0.000 0.214 75 P C 1.644 178.469 177.300 -0.792 0.000 1.163 75 P CA 1.204 63.800 63.100 -0.840 0.000 0.889 75 P CB 0.005 31.376 31.700 -0.549 0.000 0.790 76 Q N -0.708 118.814 119.800 -0.462 0.000 2.197 76 Q HA -0.135 4.205 4.340 -0.001 0.000 0.207 76 Q C 2.102 177.954 176.000 -0.247 0.000 0.984 76 Q CA 1.210 56.835 55.803 -0.297 0.000 0.869 76 Q CB -1.201 27.430 28.738 -0.179 0.000 0.906 76 Q HN 0.277 nan 8.270 nan 0.000 0.426 77 L N -0.483 120.599 121.223 -0.236 0.000 2.265 77 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 77 L C 0.891 177.759 176.870 -0.004 0.000 1.117 77 L CA 0.920 55.705 54.840 -0.091 0.000 0.782 77 L CB -0.348 41.693 42.059 -0.031 0.000 0.914 77 L HN 0.441 nan 8.230 nan 0.000 0.441 78 Y N -2.942 117.307 120.300 -0.085 0.000 2.751 78 Y HA 0.569 5.118 4.550 -0.001 0.000 0.289 78 Y C 0.602 176.460 175.900 -0.071 0.000 1.110 78 Y CA -1.062 56.991 58.100 -0.078 0.000 1.251 78 Y CB -0.509 37.899 38.460 -0.087 0.000 1.178 78 Y HN -0.122 nan 8.280 nan 0.000 0.540 79 L N 0.398 121.560 121.223 -0.102 0.000 3.717 79 L HA -0.295 4.045 4.340 -0.001 0.000 0.414 79 L C -0.546 176.245 176.870 -0.132 0.000 1.228 79 L CA 0.987 55.769 54.840 -0.097 0.000 0.918 79 L CB -1.683 40.359 42.059 -0.028 0.000 1.865 79 L HN 0.592 nan 8.230 nan 0.000 0.922 80 E N -0.656 119.377 120.200 -0.278 0.000 2.369 80 E HA 0.566 4.916 4.350 -0.001 0.000 0.270 80 E C -0.448 176.003 176.600 -0.247 0.000 0.909 80 E CA -0.947 55.311 56.400 -0.238 0.000 0.775 80 E CB 2.278 31.827 29.700 -0.252 0.000 1.270 80 E HN 0.075 nan 8.360 nan 0.000 0.445 81 E N 2.076 122.192 120.200 -0.141 0.000 2.248 81 E HA 0.280 4.629 4.350 -0.001 0.000 0.272 81 E C -2.406 174.143 176.600 -0.084 0.000 1.008 81 E CA -2.216 54.123 56.400 -0.101 0.000 0.856 81 E CB 0.829 30.501 29.700 -0.046 0.000 1.120 81 E HN 0.105 nan 8.360 nan 0.000 0.397 82 P HA 0.079 nan 4.420 nan 0.000 0.271 82 P C -0.827 176.508 177.300 0.058 0.000 1.233 82 P CA -0.108 63.003 63.100 0.019 0.000 0.764 82 P CB 0.886 32.658 31.700 0.120 0.000 0.825 83 S N 2.776 118.521 115.700 0.075 0.000 2.632 83 S HA 0.103 4.572 4.470 -0.001 0.000 0.267 83 S C 1.576 176.236 174.600 0.101 0.000 1.276 83 S CA -0.607 57.644 58.200 0.086 0.000 0.998 83 S CB 0.593 63.855 63.200 0.103 0.000 0.953 83 S HN 0.451 nan 8.310 nan 0.000 0.547 84 Q N 0.624 120.476 119.800 0.086 0.000 2.368 84 Q HA -0.137 4.203 4.340 -0.001 0.000 0.210 84 Q C 1.186 177.244 176.000 0.097 0.000 0.982 84 Q CA 0.970 56.822 55.803 0.081 0.000 0.884 84 Q CB -0.009 28.766 28.738 0.063 0.000 0.933 84 Q HN 0.635 nan 8.270 nan 0.000 0.460 85 E N 0.488 120.763 120.200 0.124 0.000 2.481 85 E HA 0.045 4.394 4.350 -0.001 0.000 0.198 85 E C 0.406 177.144 176.600 0.230 0.000 1.027 85 E CA -0.195 56.295 56.400 0.151 0.000 0.900 85 E CB -0.250 29.545 29.700 0.159 0.000 0.993 85 E HN 0.306 nan 8.360 nan 0.000 0.482 86 I N -0.348 120.364 120.570 0.237 0.000 2.779 86 I HA 0.439 4.609 4.170 -0.001 0.000 0.285 86 I C 0.965 177.245 176.117 0.272 0.000 1.134 86 I CA -0.427 61.066 61.300 0.321 0.000 1.398 86 I CB 0.711 38.877 38.000 0.277 0.000 1.404 86 I HN -0.102 nan 8.210 nan 0.000 0.587 87 G N 2.496 111.485 108.800 0.314 0.000 2.531 87 G HA2 0.638 4.597 3.960 -0.001 0.000 0.253 87 G HA3 0.638 4.597 3.960 -0.001 0.000 0.253 87 G C -0.390 174.636 174.900 0.211 0.000 1.439 87 G CA -0.501 44.696 45.100 0.162 0.000 1.056 87 G HN 1.057 nan 8.290 nan 0.000 0.555 88 A N -1.238 121.654 122.820 0.120 0.000 2.351 88 A HA 0.665 4.985 4.320 -0.001 0.000 0.257 88 A C -0.715 176.980 177.584 0.185 0.000 1.087 88 A CA -0.098 51.964 52.037 0.040 0.000 0.798 88 A CB -0.027 18.969 19.000 -0.007 0.000 1.033 88 A HN 1.163 nan 8.150 nan 0.000 0.488 89 Y N -2.353 118.023 120.300 0.128 0.000 2.588 89 Y HA 0.719 5.269 4.550 0.000 0.000 0.343 89 Y C -1.284 174.757 175.900 0.235 0.000 1.065 89 Y CA -1.899 56.293 58.100 0.153 0.000 1.038 89 Y CB 1.338 39.865 38.460 0.112 0.000 1.297 89 Y HN 0.502 nan 8.280 nan 0.000 0.467 90 F N 3.960 124.037 119.950 0.212 0.000 2.810 90 F HA 0.538 5.064 4.527 -0.001 0.000 0.373 90 F C -2.331 173.556 175.800 0.144 0.000 1.174 90 F CA -3.182 54.889 58.000 0.118 0.000 1.141 90 F CB 1.874 40.911 39.000 0.061 0.000 1.420 90 F HN 0.261 nan 8.300 nan 0.000 0.518 91 P HA -0.196 nan 4.420 nan 0.000 0.218 91 P C -1.571 175.598 177.300 -0.218 0.000 1.154 91 P CA 2.028 65.058 63.100 -0.118 0.000 0.872 91 P CB -0.585 31.051 31.700 -0.107 0.000 0.790 92 P HA -0.133 nan 4.420 nan 0.000 0.217 92 P C 1.600 178.882 177.300 -0.029 0.000 1.150 92 P CA 1.402 64.313 63.100 -0.315 0.000 0.832 92 P CB -0.308 31.074 31.700 -0.530 0.000 0.787 93 R N -0.013 120.549 120.500 0.104 0.000 2.075 93 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 93 R C 1.603 178.003 176.300 0.166 0.000 1.126 93 R CA 1.738 57.984 56.100 0.243 0.000 0.963 93 R CB -0.646 29.854 30.300 0.333 0.000 0.858 93 R HN 0.083 nan 8.270 nan 0.000 0.435 94 D N -0.243 120.223 120.400 0.110 0.000 2.117 94 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 94 D C 1.822 178.152 176.300 0.050 0.000 0.987 94 D CA 1.380 55.422 54.000 0.070 0.000 0.829 94 D CB -0.343 40.489 40.800 0.054 0.000 0.961 94 D HN 0.172 nan 8.370 nan 0.000 0.460 95 S N -0.588 115.139 115.700 0.045 0.000 2.359 95 S HA -0.228 4.242 4.470 -0.001 0.000 0.224 95 S C 2.030 176.691 174.600 0.101 0.000 1.035 95 S CA 0.899 59.126 58.200 0.046 0.000 1.018 95 S CB -0.372 62.841 63.200 0.022 0.000 0.876 95 S HN 0.270 nan 8.310 nan 0.000 0.448 96 Y N 1.912 122.208 120.300 -0.007 0.000 2.220 96 Y HA 0.064 4.613 4.550 -0.001 0.000 0.291 96 Y C 2.233 178.136 175.900 0.004 0.000 1.129 96 Y CA 1.887 59.989 58.100 0.003 0.000 1.161 96 Y CB -0.556 37.913 38.460 0.016 0.000 0.997 96 Y HN 0.388 nan 8.280 nan 0.000 0.522 97 E N -0.125 120.056 120.200 -0.031 0.000 2.106 97 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 97 E C 2.282 178.807 176.600 -0.126 0.000 0.984 97 E CA 1.402 57.725 56.400 -0.129 0.000 0.806 97 E CB -0.201 29.479 29.700 -0.033 0.000 0.750 97 E HN 0.509 nan 8.360 nan 0.000 0.458 98 I N 1.035 121.564 120.570 -0.069 0.000 2.226 98 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 98 I C 2.524 178.593 176.117 -0.080 0.000 1.100 98 I CA 0.901 62.164 61.300 -0.062 0.000 1.374 98 I CB -0.238 37.744 38.000 -0.030 0.000 1.057 98 I HN 0.073 nan 8.210 nan 0.000 0.413 99 A N 0.358 123.126 122.820 -0.087 0.000 1.972 99 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 99 A C 2.148 179.642 177.584 -0.150 0.000 1.169 99 A CA 1.365 53.349 52.037 -0.088 0.000 0.635 99 A CB -0.594 18.380 19.000 -0.044 0.000 0.810 99 A HN 0.302 nan 8.150 nan 0.000 0.446 100 L N -0.026 121.040 121.223 -0.262 0.000 2.027 100 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 100 L C 2.832 179.618 176.870 -0.140 0.000 1.074 100 L CA 2.134 56.813 54.840 -0.268 0.000 0.745 100 L CB -0.712 41.115 42.059 -0.387 0.000 0.898 100 L HN 0.427 nan 8.230 nan 0.000 0.433 101 V N -2.632 117.213 119.914 -0.115 0.000 2.427 101 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 101 V C 2.561 178.619 176.094 -0.060 0.000 1.051 101 V CA 1.325 63.580 62.300 -0.076 0.000 1.048 101 V CB -0.729 31.045 31.823 -0.082 0.000 0.666 101 V HN 0.388 nan 8.190 nan 0.000 0.456 102 R N 0.812 121.276 120.500 -0.061 0.000 2.096 102 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 102 R C 2.525 178.803 176.300 -0.036 0.000 1.127 102 R CA 1.595 57.669 56.100 -0.043 0.000 0.968 102 R CB -0.701 29.577 30.300 -0.037 0.000 0.861 102 R HN 0.664 nan 8.270 nan 0.000 0.440 103 A N 0.978 123.771 122.820 -0.045 0.000 1.929 103 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 103 A C 2.340 179.913 177.584 -0.019 0.000 1.176 103 A CA 1.389 53.408 52.037 -0.031 0.000 0.628 103 A CB -0.406 18.570 19.000 -0.040 0.000 0.816 103 A HN 0.366 nan 8.150 nan 0.000 0.444 104 A N -0.400 122.407 122.820 -0.022 0.000 1.902 104 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 104 A C 1.987 179.577 177.584 0.011 0.000 1.181 104 A CA 1.697 53.735 52.037 0.002 0.000 0.623 104 A CB -0.540 18.468 19.000 0.012 0.000 0.818 104 A HN 0.387 nan 8.150 nan 0.000 0.443 105 L N 0.142 121.363 121.223 -0.004 0.000 2.093 105 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 105 L C 2.175 179.042 176.870 -0.005 0.000 1.085 105 L CA 2.088 56.925 54.840 -0.006 0.000 0.755 105 L CB -0.741 41.301 42.059 -0.027 0.000 0.904 105 L HN 0.437 nan 8.230 nan 0.000 0.435 106 D N -0.407 119.988 120.400 -0.008 0.000 2.178 106 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 106 D C 2.018 178.319 176.300 0.002 0.000 0.980 106 D CA 1.254 55.251 54.000 -0.005 0.000 0.842 106 D CB 0.240 41.036 40.800 -0.007 0.000 0.948 106 D HN 0.266 nan 8.370 nan 0.000 0.472 107 A N -0.904 121.920 122.820 0.007 0.000 2.178 107 A HA 0.426 4.745 4.320 -0.001 0.000 0.211 107 A C 1.822 179.418 177.584 0.021 0.000 1.157 107 A CA 1.058 53.103 52.037 0.013 0.000 0.780 107 A CB -0.311 18.698 19.000 0.015 0.000 0.828 107 A HN 0.405 nan 8.150 nan 0.000 0.476 108 G N -0.268 108.547 108.800 0.025 0.000 2.153 108 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.252 108 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.252 108 G C 0.079 175.015 174.900 0.060 0.000 0.994 108 G CA 0.449 45.572 45.100 0.039 0.000 0.698 108 G HN 0.454 nan 8.290 nan 0.000 0.521 109 K N 1.222 121.657 120.400 0.058 0.000 2.298 109 K HA 0.325 4.644 4.320 -0.001 0.000 0.280 109 K C -2.018 174.656 176.600 0.123 0.000 1.032 109 K CA -1.587 54.743 56.287 0.071 0.000 0.958 109 K CB 1.356 33.888 32.500 0.054 0.000 0.978 109 K HN 0.205 nan 8.250 nan 0.000 0.472 110 P HA 0.154 nan 4.420 nan 0.000 0.269 110 P C -0.388 177.104 177.300 0.320 0.000 1.215 110 P CA 0.147 63.421 63.100 0.290 0.000 0.780 110 P CB 0.631 32.425 31.700 0.156 0.000 0.898 111 I N 2.133 123.003 120.570 0.499 0.000 2.533 111 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 111 I C -0.669 175.823 176.117 0.625 0.000 1.056 111 I CA -0.800 60.776 61.300 0.459 0.000 1.057 111 I CB 1.916 40.137 38.000 0.368 0.000 1.240 111 I HN 0.185 nan 8.210 nan 0.000 0.423 112 F N 6.334 126.448 119.950 0.273 0.000 2.460 112 F HA 0.802 5.329 4.527 -0.001 0.000 0.341 112 F C -0.581 175.255 175.800 0.060 0.000 1.130 112 F CA -1.393 56.692 58.000 0.142 0.000 0.962 112 F CB 1.366 40.430 39.000 0.107 0.000 1.171 112 F HN 0.448 nan 8.300 nan 0.000 0.436 113 A N 7.474 130.289 122.820 -0.009 0.000 2.331 113 A HA 0.809 5.129 4.320 -0.001 0.000 0.320 113 A C -1.150 176.169 177.584 -0.441 0.000 1.138 113 A CA -0.588 51.346 52.037 -0.172 0.000 0.790 113 A CB 0.723 19.761 19.000 0.063 0.000 1.206 113 A HN 0.693 nan 8.150 nan 0.000 0.470 114 I N 2.032 122.331 120.570 -0.452 0.000 2.433 114 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 114 I C 0.790 176.680 176.117 -0.379 0.000 1.001 114 I CA -0.249 60.760 61.300 -0.484 0.000 1.119 114 I CB 1.381 39.137 38.000 -0.406 0.000 1.289 114 I HN 1.107 nan 8.210 nan 0.000 0.438 115 C N 4.560 123.595 119.300 -0.442 0.000 0.385 115 C HA -0.372 4.087 4.460 -0.001 0.000 0.026 115 C C 2.666 177.516 174.990 -0.233 0.000 0.223 115 C CA 1.854 60.654 59.018 -0.363 0.000 0.515 115 C CB -1.189 26.311 27.740 -0.400 0.000 3.212 115 C HN 1.081 nan 8.230 nan 0.000 1.116 116 R N 2.448 122.870 120.500 -0.129 0.000 2.159 116 R HA 0.211 4.551 4.340 -0.001 0.000 0.237 116 R C 1.187 177.425 176.300 -0.104 0.000 1.131 116 R CA 2.101 58.152 56.100 -0.082 0.000 0.982 116 R CB -1.216 29.083 30.300 -0.002 0.000 0.868 116 R HN 1.284 nan 8.270 nan 0.000 0.453 120 L N 2.093 123.249 121.223 -0.111 0.000 2.056 120 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 120 L C 2.292 179.090 176.870 -0.120 0.000 1.078 120 L CA 1.773 56.562 54.840 -0.085 0.000 0.749 120 L CB -0.062 41.964 42.059 -0.056 0.000 0.901 120 L HN 0.268 nan 8.230 nan 0.000 0.433 121 V N -1.827 117.994 119.914 -0.155 0.000 2.427 121 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 121 V C 2.171 178.080 176.094 -0.308 0.000 1.051 121 V CA 2.251 64.421 62.300 -0.218 0.000 1.048 121 V CB -1.134 30.511 31.823 -0.297 0.000 0.666 121 V HN 0.688 nan 8.190 nan 0.000 0.456 122 N N 0.514 119.001 118.700 -0.354 0.000 2.058 122 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 122 N C 2.063 177.425 175.510 -0.247 0.000 1.037 122 N CA 2.156 54.962 53.050 -0.406 0.000 0.848 122 N CB -0.060 38.217 38.487 -0.350 0.000 1.021 122 N HN 0.506 nan 8.380 nan 0.000 0.422 123 V N 1.353 121.157 119.914 -0.183 0.000 2.515 123 V HA -0.090 4.029 4.120 -0.001 0.000 0.250 123 V C 2.350 178.410 176.094 -0.056 0.000 1.058 123 V CA 1.932 64.173 62.300 -0.097 0.000 1.064 123 V CB -0.824 30.991 31.823 -0.014 0.000 0.675 123 V HN 0.383 nan 8.190 nan 0.000 0.461 124 A N 0.012 122.786 122.820 -0.077 0.000 1.986 124 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 124 A C 1.793 179.356 177.584 -0.034 0.000 1.171 124 A CA 2.168 54.173 52.037 -0.054 0.000 0.640 124 A CB -0.509 18.448 19.000 -0.072 0.000 0.811 124 A HN 0.627 nan 8.150 nan 0.000 0.451 125 L N -1.591 119.610 121.223 -0.037 0.000 3.062 125 L HA 0.432 4.772 4.340 -0.001 0.000 0.255 125 L C 1.273 178.152 176.870 0.015 0.000 1.274 125 L CA 0.604 55.455 54.840 0.018 0.000 1.047 125 L CB 0.513 42.647 42.059 0.125 0.000 1.402 125 L HN 0.497 nan 8.230 nan 0.000 0.550 126 G N -1.194 107.599 108.800 -0.012 0.000 2.194 126 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.236 126 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.236 126 G C 0.686 175.565 174.900 -0.034 0.000 0.987 126 G CA -0.288 44.806 45.100 -0.009 0.000 0.635 126 G HN 0.555 nan 8.290 nan 0.000 0.520 127 G N -0.853 107.898 108.800 -0.080 0.000 2.683 127 G HA2 0.538 4.497 3.960 -0.001 0.000 0.260 127 G HA3 0.538 4.497 3.960 -0.001 0.000 0.260 127 G C -0.055 174.745 174.900 -0.166 0.000 1.238 127 G CA 1.027 46.047 45.100 -0.133 0.000 0.934 127 G HN 0.692 nan 8.290 nan 0.000 0.534 128 T N -0.774 113.630 114.554 -0.251 0.000 2.883 128 T HA 0.618 4.967 4.350 -0.001 0.000 0.296 128 T C -0.587 173.776 174.700 -0.561 0.000 1.117 128 T CA -0.303 61.564 62.100 -0.388 0.000 1.006 128 T CB 1.388 70.122 68.868 -0.225 0.000 1.191 128 T HN 0.350 nan 8.240 nan 0.000 0.508 129 L N 1.075 121.775 121.223 -0.872 0.000 2.371 129 L HA 0.567 4.906 4.340 -0.001 0.000 0.262 129 L C -1.350 175.342 176.870 -0.297 0.000 1.006 129 L CA -1.171 53.316 54.840 -0.588 0.000 0.818 129 L CB 1.817 43.456 42.059 -0.700 0.000 1.354 129 L HN 0.610 nan 8.230 nan 0.000 0.415 130 Y N 0.987 121.252 120.300 -0.057 0.000 2.336 130 Y HA 0.131 4.680 4.550 -0.001 0.000 0.335 130 Y C 1.254 177.193 175.900 0.066 0.000 1.046 130 Y CA 0.091 58.218 58.100 0.046 0.000 1.198 130 Y CB 1.257 39.782 38.460 0.108 0.000 1.182 130 Y HN 0.557 nan 8.280 nan 0.000 0.502 131 Q N 1.178 121.127 119.800 0.248 0.000 2.297 131 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 131 Q C -0.313 175.762 176.000 0.124 0.000 0.962 131 Q CA 1.161 57.076 55.803 0.187 0.000 0.879 131 Q CB 0.329 29.186 28.738 0.199 0.000 0.947 131 Q HN 0.696 nan 8.270 nan 0.000 0.462 132 D N -2.156 118.356 120.400 0.188 0.000 2.663 132 D HA 0.078 4.717 4.640 -0.001 0.000 0.233 132 D C -0.137 176.313 176.300 0.250 0.000 1.240 132 D CA -0.493 53.630 54.000 0.205 0.000 0.774 132 D CB 0.776 41.754 40.800 0.297 0.000 1.443 132 D HN -0.071 nan 8.370 nan 0.000 0.441 133 I N 1.751 122.517 120.570 0.325 0.000 2.315 133 I HA -0.227 3.942 4.170 -0.001 0.000 0.251 133 I C 1.603 177.771 176.117 0.084 0.000 1.125 133 I CA 2.033 63.519 61.300 0.309 0.000 1.392 133 I CB 0.027 38.253 38.000 0.377 0.000 1.065 133 I HN 0.487 nan 8.210 nan 0.000 0.424 134 S N -0.445 115.321 115.700 0.110 0.000 2.507 134 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 134 S C 1.598 176.221 174.600 0.037 0.000 0.988 134 S CA 0.669 58.906 58.200 0.062 0.000 0.944 134 S CB -0.282 62.967 63.200 0.082 0.000 0.762 134 S HN 0.649 nan 8.310 nan 0.000 0.526 135 Q N 0.575 120.404 119.800 0.048 0.000 2.319 135 Q HA 0.309 4.648 4.340 -0.001 0.000 0.202 135 Q C -0.306 175.691 176.000 -0.004 0.000 0.896 135 Q CA -0.184 55.665 55.803 0.077 0.000 0.942 135 Q CB 0.606 29.457 28.738 0.188 0.000 1.083 135 Q HN 0.399 nan 8.270 nan 0.000 0.510 136 V N 1.881 121.645 119.914 -0.250 0.000 2.775 136 V HA -0.046 4.074 4.120 -0.001 0.000 0.299 136 V C 1.285 177.258 176.094 -0.202 0.000 1.062 136 V CA -0.073 61.924 62.300 -0.505 0.000 1.063 136 V CB 1.247 32.625 31.823 -0.741 0.000 0.994 136 V HN 0.225 nan 8.190 nan 0.000 0.483 137 E N 1.717 121.837 120.200 -0.132 0.000 2.085 137 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 137 E C 1.086 177.644 176.600 -0.069 0.000 0.994 137 E CA 1.491 57.860 56.400 -0.052 0.000 0.801 137 E CB -0.420 29.271 29.700 -0.015 0.000 0.743 137 E HN 0.935 nan 8.360 nan 0.000 0.453 138 T N -1.461 113.029 114.554 -0.107 0.000 2.936 138 T HA 0.397 4.746 4.350 -0.001 0.000 0.282 138 T C 0.141 174.784 174.700 -0.096 0.000 1.003 138 T CA -0.943 61.107 62.100 -0.083 0.000 1.005 138 T CB 1.909 70.732 68.868 -0.075 0.000 1.097 138 T HN -0.170 nan 8.240 nan 0.000 0.532 139 K N 1.212 121.576 120.400 -0.060 0.000 2.278 139 K HA 0.484 4.804 4.320 -0.001 0.000 0.289 139 K C 0.404 176.977 176.600 -0.045 0.000 1.080 139 K CA -0.536 55.724 56.287 -0.045 0.000 0.934 139 K CB -0.476 32.012 32.500 -0.021 0.000 1.093 139 K HN 0.765 nan 8.250 nan 0.000 0.459 140 A N 4.461 127.243 122.820 -0.063 0.000 2.406 140 A HA 0.186 4.506 4.320 -0.001 0.000 0.243 140 A C 0.164 177.780 177.584 0.054 0.000 1.082 140 A CA -0.376 51.646 52.037 -0.025 0.000 0.786 140 A CB 0.236 19.191 19.000 -0.075 0.000 1.029 140 A HN 0.797 nan 8.150 nan 0.000 0.495 141 L N 0.026 121.297 121.223 0.079 0.000 2.470 141 L HA 0.179 4.518 4.340 -0.001 0.000 0.243 141 L C 1.201 178.077 176.870 0.009 0.000 1.227 141 L CA -0.246 54.599 54.840 0.008 0.000 0.824 141 L CB 0.219 42.242 42.059 -0.060 0.000 1.175 141 L HN 0.830 nan 8.230 nan 0.000 0.503 142 Q N 0.115 119.883 119.800 -0.053 0.000 2.297 142 Q HA -0.000 4.339 4.340 -0.001 0.000 0.267 142 Q C -0.136 175.774 176.000 -0.151 0.000 1.006 142 Q CA 0.046 55.828 55.803 -0.036 0.000 0.896 142 Q CB 0.425 29.143 28.738 -0.032 0.000 1.186 142 Q HN 0.499 nan 8.270 nan 0.000 0.392 143 H N 3.795 122.885 119.070 0.033 0.000 2.893 143 H HA 0.132 4.688 4.556 -0.001 0.000 0.270 143 H C -0.675 174.529 175.328 -0.206 0.000 1.095 143 H CA 0.002 55.979 56.048 -0.118 0.000 1.186 143 H CB 0.984 30.494 29.762 -0.420 0.000 1.562 143 H HN 0.375 nan 8.280 nan 0.000 0.536 144 L N 3.463 124.683 121.223 -0.006 0.000 2.502 144 L HA 0.200 4.540 4.340 -0.001 0.000 0.247 144 L C 0.396 177.263 176.870 -0.004 0.000 1.180 144 L CA -0.604 54.241 54.840 0.008 0.000 0.956 144 L CB 0.713 42.788 42.059 0.027 0.000 1.282 144 L HN 0.124 nan 8.230 nan 0.000 0.470 145 Q N 1.758 121.547 119.800 -0.019 0.000 2.392 145 Q HA 0.167 4.507 4.340 -0.001 0.000 0.262 145 Q C -0.130 175.855 176.000 -0.025 0.000 1.003 145 Q CA 0.073 55.854 55.803 -0.037 0.000 0.888 145 Q CB 0.863 29.561 28.738 -0.066 0.000 1.260 145 Q HN 0.574 nan 8.270 nan 0.000 0.435 146 R N 1.541 122.026 120.500 -0.026 0.000 2.334 146 R HA 0.181 4.520 4.340 -0.001 0.000 0.212 146 R C -0.020 176.265 176.300 -0.025 0.000 0.897 146 R CA -0.127 55.960 56.100 -0.021 0.000 1.056 146 R CB 0.559 30.849 30.300 -0.017 0.000 1.046 146 R HN 0.444 nan 8.270 nan 0.000 0.513 147 V N 2.150 122.045 119.914 -0.032 0.000 2.963 147 V HA -0.071 4.048 4.120 -0.001 0.000 0.306 147 V C 0.699 176.774 176.094 -0.032 0.000 1.077 147 V CA -0.533 61.747 62.300 -0.033 0.000 1.124 147 V CB 0.756 32.553 31.823 -0.043 0.000 0.987 147 V HN 0.196 nan 8.190 nan 0.000 0.487 148 D N 2.774 123.156 120.400 -0.029 0.000 2.581 148 D HA -0.089 4.551 4.640 -0.001 0.000 0.238 148 D C 1.395 177.678 176.300 -0.028 0.000 1.145 148 D CA 0.309 54.292 54.000 -0.028 0.000 0.866 148 D CB 0.818 41.602 40.800 -0.027 0.000 1.151 148 D HN 0.854 nan 8.370 nan 0.000 0.500 149 E N 2.367 122.550 120.200 -0.028 0.000 2.393 149 E HA -0.264 4.086 4.350 -0.001 0.000 0.201 149 E C 1.109 177.706 176.600 -0.005 0.000 1.025 149 E CA 0.994 57.380 56.400 -0.023 0.000 0.856 149 E CB -0.181 29.494 29.700 -0.042 0.000 0.771 149 E HN 0.617 nan 8.360 nan 0.000 0.526 150 Q N 0.408 120.201 119.800 -0.013 0.000 2.432 150 Q HA 0.153 4.492 4.340 -0.001 0.000 0.205 150 Q C 0.474 176.473 176.000 -0.003 0.000 0.945 150 Q CA 0.281 56.081 55.803 -0.005 0.000 0.924 150 Q CB 0.221 28.941 28.738 -0.029 0.000 1.016 150 Q HN 0.333 nan 8.270 nan 0.000 0.503 151 L N -0.167 121.046 121.223 -0.017 0.000 2.352 151 L HA 0.490 4.830 4.340 -0.001 0.000 0.269 151 L C 0.659 177.500 176.870 -0.049 0.000 1.034 151 L CA -1.067 53.756 54.840 -0.029 0.000 0.806 151 L CB 0.961 42.999 42.059 -0.034 0.000 1.244 151 L HN -0.030 nan 8.230 nan 0.000 0.447 152 G N -0.435 108.322 108.800 -0.070 0.000 2.539 152 G HA2 0.381 4.340 3.960 -0.001 0.000 0.258 152 G HA3 0.381 4.340 3.960 -0.001 0.000 0.258 152 G C 0.479 175.306 174.900 -0.122 0.000 1.202 152 G CA 0.272 45.300 45.100 -0.120 0.000 0.851 152 G HN 0.769 nan 8.290 nan 0.000 0.556 153 S N -0.927 114.662 115.700 -0.185 0.000 2.769 153 S HA 0.157 4.627 4.470 -0.001 0.000 0.258 153 S C 0.269 174.818 174.600 -0.085 0.000 1.080 153 S CA 0.270 58.377 58.200 -0.154 0.000 0.943 153 S CB 0.209 63.294 63.200 -0.192 0.000 0.893 153 S HN 0.993 nan 8.310 nan 0.000 0.490 154 H N 1.816 120.838 119.070 -0.079 0.000 2.600 154 H HA 0.727 5.283 4.556 -0.001 0.000 0.357 154 H C -0.395 174.879 175.328 -0.090 0.000 1.106 154 H CA -0.649 55.350 56.048 -0.081 0.000 1.193 154 H CB 0.539 30.243 29.762 -0.098 0.000 1.594 154 H HN 0.117 nan 8.280 nan 0.000 0.526 155 T N 1.892 116.497 114.554 0.086 0.000 2.869 155 T HA 0.490 4.839 4.350 -0.001 0.000 0.295 155 T C 0.432 175.110 174.700 -0.037 0.000 0.987 155 T CA -0.774 61.327 62.100 0.003 0.000 1.109 155 T CB -0.238 68.620 68.868 -0.016 0.000 0.932 155 T HN 0.718 nan 8.240 nan 0.000 0.518 156 I N 0.213 120.742 120.570 -0.068 0.000 2.562 156 I HA 0.597 4.767 4.170 -0.001 0.000 0.301 156 I C -0.585 175.515 176.117 -0.029 0.000 1.003 156 I CA -1.149 60.113 61.300 -0.063 0.000 1.127 156 I CB 1.804 39.757 38.000 -0.079 0.000 1.304 156 I HN 0.485 nan 8.210 nan 0.000 0.446 157 D N 6.151 126.551 120.400 -0.001 0.000 2.198 157 D HA 0.528 5.168 4.640 -0.001 0.000 0.245 157 D C -0.441 175.883 176.300 0.040 0.000 1.079 157 D CA -0.027 53.981 54.000 0.014 0.000 0.854 157 D CB 2.751 43.559 40.800 0.013 0.000 1.148 157 D HN 0.417 nan 8.370 nan 0.000 0.456 158 I N 1.489 122.086 120.570 0.046 0.000 2.530 158 I HA 0.083 4.252 4.170 -0.001 0.000 0.297 158 I C 0.543 176.691 176.117 0.052 0.000 1.011 158 I CA -0.895 60.447 61.300 0.070 0.000 1.107 158 I CB 2.072 40.129 38.000 0.094 0.000 1.285 158 I HN 0.039 nan 8.210 nan 0.000 0.436 159 E N 7.099 127.331 120.200 0.052 0.000 2.366 159 E HA 0.069 4.418 4.350 -0.001 0.000 0.266 159 E C -1.557 175.060 176.600 0.029 0.000 1.015 159 E CA -1.527 54.894 56.400 0.035 0.000 0.906 159 E CB 0.957 30.675 29.700 0.031 0.000 0.979 159 E HN 0.339 nan 8.360 nan 0.000 0.443 160 P HA -0.149 nan 4.420 nan 0.000 0.219 160 P C 0.780 178.084 177.300 0.006 0.000 1.146 160 P CA 1.358 64.466 63.100 0.014 0.000 0.808 160 P CB 0.157 31.864 31.700 0.011 0.000 0.779 161 T N -4.219 110.338 114.554 0.005 0.000 3.206 161 T HA 0.219 4.569 4.350 -0.001 0.000 0.253 161 T C 0.722 175.419 174.700 -0.005 0.000 1.042 161 T CA -0.415 61.684 62.100 -0.002 0.000 0.931 161 T CB -0.586 68.280 68.868 -0.002 0.000 1.029 161 T HN -0.091 nan 8.240 nan 0.000 0.564 162 S N 2.214 117.915 115.700 0.001 0.000 2.592 162 S HA 0.219 4.688 4.470 -0.001 0.000 0.271 162 S C 1.306 175.897 174.600 -0.015 0.000 1.326 162 S CA -0.600 57.600 58.200 -0.001 0.000 1.024 162 S CB 1.487 64.704 63.200 0.028 0.000 0.921 162 S HN 0.539 nan 8.310 nan 0.000 0.527 163 E N 1.579 121.763 120.200 -0.027 0.000 2.204 163 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 163 E C 1.480 178.093 176.600 0.021 0.000 0.989 163 E CA 0.915 57.305 56.400 -0.016 0.000 0.824 163 E CB -0.183 29.486 29.700 -0.051 0.000 0.756 163 E HN 0.646 nan 8.360 nan 0.000 0.477 164 L N -0.176 121.079 121.223 0.055 0.000 2.156 164 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 164 L C 2.053 178.991 176.870 0.114 0.000 1.095 164 L CA 1.400 56.335 54.840 0.158 0.000 0.770 164 L CB -0.669 41.503 42.059 0.187 0.000 0.914 164 L HN 0.339 nan 8.230 nan 0.000 0.439 165 A N -0.170 122.674 122.820 0.041 0.000 2.121 165 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 165 A C 2.040 179.582 177.584 -0.070 0.000 1.154 165 A CA 1.088 53.135 52.037 0.017 0.000 0.679 165 A CB -0.281 18.723 19.000 0.008 0.000 0.795 165 A HN 0.421 nan 8.150 nan 0.000 0.458 166 K N -1.067 119.207 120.400 -0.210 0.000 2.486 166 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 166 K C 0.869 177.100 176.600 -0.614 0.000 1.033 166 K CA 0.844 56.885 56.287 -0.410 0.000 1.004 166 K CB 0.017 32.207 32.500 -0.517 0.000 0.798 166 K HN 0.640 nan 8.250 nan 0.000 0.495 167 H N -1.787 117.247 119.070 -0.061 0.000 2.824 167 H HA 0.179 4.735 4.556 -0.001 0.000 0.238 167 H C 0.206 175.407 175.328 -0.213 0.000 0.931 167 H CA 0.083 56.026 56.048 -0.176 0.000 1.090 167 H CB 0.756 30.333 29.762 -0.308 0.000 1.433 167 H HN 0.014 nan 8.280 nan 0.000 0.437 168 H N 1.735 120.905 119.070 0.168 0.000 2.524 168 H HA 0.311 4.867 4.556 -0.001 0.000 0.353 168 H C -2.197 173.166 175.328 0.058 0.000 1.136 168 H CA -1.968 54.147 56.048 0.112 0.000 1.193 168 H CB 2.425 32.260 29.762 0.122 0.000 1.558 168 H HN 0.138 nan 8.280 nan 0.000 0.515 169 P HA 0.071 nan 4.420 nan 0.000 0.278 169 P C 0.025 177.366 177.300 0.068 0.000 1.258 169 P CA -0.637 62.517 63.100 0.090 0.000 0.811 169 P CB 1.521 33.260 31.700 0.066 0.000 1.063 170 N N 1.211 119.937 118.700 0.043 0.000 2.453 170 N HA -0.009 4.730 4.740 -0.001 0.000 0.253 170 N C 0.058 175.572 175.510 0.007 0.000 1.252 170 N CA 0.496 53.562 53.050 0.027 0.000 0.917 170 N CB -0.188 38.313 38.487 0.022 0.000 1.117 170 N HN 0.242 nan 8.380 nan 0.000 0.442 171 K N -1.331 119.064 120.400 -0.008 0.000 3.230 171 K HA -0.231 4.088 4.320 -0.001 0.000 0.285 171 K C -1.027 175.549 176.600 -0.041 0.000 1.196 171 K CA 0.740 57.014 56.287 -0.021 0.000 0.838 171 K CB -1.528 30.965 32.500 -0.010 0.000 1.262 171 K HN 0.677 nan 8.250 nan 0.000 0.492 172 K N 0.904 121.262 120.400 -0.070 0.000 2.322 172 K HA 0.311 4.630 4.320 -0.001 0.000 0.283 172 K C -0.496 175.999 176.600 -0.175 0.000 1.042 172 K CA -0.393 55.819 56.287 -0.125 0.000 0.958 172 K CB 0.483 32.870 32.500 -0.189 0.000 0.984 172 K HN 0.080 nan 8.250 nan 0.000 0.473 173 L N 4.712 125.844 121.223 -0.151 0.000 2.319 173 L HA 0.366 4.705 4.340 -0.001 0.000 0.280 173 L C -0.461 176.256 176.870 -0.255 0.000 1.099 173 L CA 0.017 54.772 54.840 -0.143 0.000 0.828 173 L CB 1.299 43.303 42.059 -0.092 0.000 1.150 173 L HN 0.469 nan 8.230 nan 0.000 0.442 174 V N 3.617 123.363 119.914 -0.280 0.000 2.962 174 V HA 0.512 4.632 4.120 -0.001 0.000 0.313 174 V C -0.380 175.519 176.094 -0.325 0.000 1.099 174 V CA -0.969 61.049 62.300 -0.470 0.000 0.971 174 V CB 2.464 33.699 31.823 -0.981 0.000 1.028 174 V HN 0.942 nan 8.190 nan 0.000 0.430 175 N N 2.098 120.688 118.700 -0.182 0.000 2.327 175 N HA 0.431 5.171 4.740 -0.001 0.000 0.257 175 N C -0.582 174.919 175.510 -0.014 0.000 1.281 175 N CA -0.332 52.665 53.050 -0.087 0.000 0.942 175 N CB 1.469 39.991 38.487 0.058 0.000 1.199 175 N HN 0.521 nan 8.380 nan 0.000 0.532 176 S N -0.998 114.718 115.700 0.026 0.000 2.605 176 S HA 0.480 4.950 4.470 -0.001 0.000 0.279 176 S C -1.641 173.085 174.600 0.209 0.000 1.166 176 S CA -0.768 57.558 58.200 0.210 0.000 0.975 176 S CB -0.266 62.941 63.200 0.011 0.000 1.111 176 S HN 0.493 nan 8.310 nan 0.000 0.465 177 L N 6.376 127.822 121.223 0.371 0.000 2.475 177 L HA 0.489 4.828 4.340 -0.001 0.000 0.253 177 L C -0.754 176.315 176.870 0.332 0.000 1.483 177 L CA -0.503 54.478 54.840 0.235 0.000 0.869 177 L CB 0.400 42.528 42.059 0.114 0.000 1.086 177 L HN 0.901 nan 8.230 nan 0.000 0.514 178 H N -2.999 116.149 119.070 0.130 0.000 3.014 178 H HA 0.498 5.053 4.556 -0.001 0.000 0.337 178 H C -0.277 175.064 175.328 0.022 0.000 1.320 178 H CA -0.933 55.145 56.048 0.051 0.000 1.128 178 H CB 1.136 30.849 29.762 -0.081 0.000 1.862 178 H HN 0.313 nan 8.280 nan 0.000 0.536 179 H N -0.950 118.065 119.070 -0.092 0.000 3.233 179 H HA 0.412 4.968 4.556 -0.001 0.000 0.263 179 H C -0.512 174.755 175.328 -0.102 0.000 1.168 179 H CA -0.393 55.593 56.048 -0.103 0.000 1.159 179 H CB 0.790 30.566 29.762 0.022 0.000 1.593 179 H HN 0.528 nan 8.280 nan 0.000 0.580 180 Q N 0.499 119.953 119.800 -0.576 0.000 2.359 180 Q HA 0.448 4.788 4.340 -0.001 0.000 0.275 180 Q C -1.393 174.295 176.000 -0.519 0.000 1.082 180 Q CA -1.050 54.496 55.803 -0.428 0.000 0.849 180 Q CB 2.602 31.148 28.738 -0.321 0.000 1.377 180 Q HN 0.162 nan 8.270 nan 0.000 0.452 181 F N -0.387 119.575 119.950 0.020 0.000 2.643 181 F HA 0.484 5.010 4.527 -0.001 0.000 0.314 181 F C -0.101 175.706 175.800 0.012 0.000 1.096 181 F CA -0.950 57.065 58.000 0.025 0.000 0.953 181 F CB 0.938 39.965 39.000 0.045 0.000 1.345 181 F HN 0.314 nan 8.300 nan 0.000 0.468 182 I N 1.855 122.525 120.570 0.167 0.000 2.588 182 I HA 0.112 4.282 4.170 -0.001 0.000 0.283 182 I C 0.719 176.867 176.117 0.053 0.000 1.119 182 I CA 0.250 61.552 61.300 0.003 0.000 1.419 182 I CB 1.527 39.499 38.000 -0.047 0.000 1.394 182 I HN 0.734 nan 8.210 nan 0.000 0.562 183 K N 5.566 125.871 120.400 -0.157 0.000 2.467 183 K HA 0.177 4.497 4.320 -0.001 0.000 0.231 183 K C 0.570 177.052 176.600 -0.197 0.000 1.065 183 K CA -0.176 55.913 56.287 -0.330 0.000 1.004 183 K CB 0.265 32.369 32.500 -0.660 0.000 1.309 183 K HN 0.347 nan 8.250 nan 0.000 0.462 184 K N 2.226 122.501 120.400 -0.209 0.000 2.285 184 K HA 0.132 4.452 4.320 -0.001 0.000 0.286 184 K C -0.889 175.643 176.600 -0.113 0.000 1.072 184 K CA -0.379 55.831 56.287 -0.130 0.000 0.913 184 K CB 0.770 33.201 32.500 -0.116 0.000 1.067 184 K HN 0.123 nan 8.250 nan 0.000 0.479 185 L N 3.813 124.994 121.223 -0.070 0.000 2.426 185 L HA 0.172 4.512 4.340 -0.001 0.000 0.271 185 L C -0.124 176.728 176.870 -0.030 0.000 1.169 185 L CA 0.560 55.363 54.840 -0.062 0.000 0.836 185 L CB 0.823 42.878 42.059 -0.006 0.000 1.112 185 L HN 0.756 nan 8.230 nan 0.000 0.465 186 A N 6.011 128.801 122.820 -0.050 0.000 2.313 186 A HA 0.598 4.918 4.320 -0.001 0.000 0.261 186 A C -2.356 175.364 177.584 0.226 0.000 1.090 186 A CA -1.169 50.898 52.037 0.051 0.000 0.807 186 A CB -0.595 18.410 19.000 0.007 0.000 1.055 186 A HN 0.683 nan 8.150 nan 0.000 0.492 187 P HA 0.293 nan 4.420 nan 0.000 0.271 187 P C 0.030 177.385 177.300 0.092 0.000 1.218 187 P CA 0.505 63.676 63.100 0.118 0.000 0.780 187 P CB 0.941 32.669 31.700 0.047 0.000 0.901 188 S N -0.991 114.680 115.700 -0.047 0.000 3.696 188 S HA -0.143 4.327 4.470 -0.001 0.000 0.302 188 S C -0.350 173.898 174.600 -0.587 0.000 1.182 188 S CA 0.702 58.729 58.200 -0.288 0.000 0.857 188 S CB -2.213 60.756 63.200 -0.386 0.000 0.960 188 S HN 0.389 nan 8.310 nan 0.000 0.559 189 F N 0.020 119.961 119.950 -0.015 0.000 2.664 189 F HA 0.800 5.326 4.527 -0.001 0.000 0.317 189 F C -0.119 175.682 175.800 0.003 0.000 1.108 189 F CA -1.024 56.979 58.000 0.006 0.000 0.957 189 F CB 1.513 40.520 39.000 0.012 0.000 1.365 189 F HN -0.085 nan 8.300 nan 0.000 0.475 190 K N 0.852 121.388 120.400 0.226 0.000 2.525 190 K HA 0.619 4.938 4.320 -0.001 0.000 0.254 190 K C -1.717 174.943 176.600 0.100 0.000 0.934 190 K CA -0.743 55.613 56.287 0.115 0.000 0.802 190 K CB 1.810 34.345 32.500 0.058 0.000 1.295 190 K HN 0.489 nan 8.250 nan 0.000 0.433 191 V N 1.183 121.139 119.914 0.070 0.000 2.555 191 V HA 0.373 4.492 4.120 -0.001 0.000 0.286 191 V C 0.173 176.297 176.094 0.051 0.000 1.044 191 V CA 0.175 62.508 62.300 0.056 0.000 1.026 191 V CB 1.127 32.979 31.823 0.048 0.000 0.981 191 V HN 0.857 nan 8.190 nan 0.000 0.480 192 T N 3.055 117.641 114.554 0.053 0.000 3.003 192 T HA 0.633 4.982 4.350 -0.001 0.000 0.261 192 T C 0.364 175.120 174.700 0.092 0.000 1.003 192 T CA 0.750 62.885 62.100 0.058 0.000 0.917 192 T CB 0.345 69.237 68.868 0.039 0.000 1.084 192 T HN 1.303 nan 8.240 nan 0.000 0.522 193 A N 1.143 124.029 122.820 0.110 0.000 2.566 193 A HA 0.824 5.143 4.320 -0.001 0.000 0.297 193 A C -1.161 176.497 177.584 0.123 0.000 1.059 193 A CA -0.871 51.250 52.037 0.141 0.000 0.691 193 A CB 1.535 20.689 19.000 0.256 0.000 1.282 193 A HN 0.219 nan 8.150 nan 0.000 0.401 194 R N 0.184 120.737 120.500 0.088 0.000 2.740 194 R HA 0.695 5.034 4.340 -0.001 0.000 0.273 194 R C -0.577 175.736 176.300 0.021 0.000 0.998 194 R CA -0.528 55.611 56.100 0.064 0.000 0.900 194 R CB 2.391 32.717 30.300 0.042 0.000 1.223 194 R HN 0.878 nan 8.270 nan 0.000 0.466 195 T N -1.287 113.268 114.554 0.000 0.000 2.881 195 T HA 0.305 4.654 4.350 -0.001 0.000 0.278 195 T C 1.342 176.024 174.700 -0.030 0.000 0.982 195 T CA -0.387 61.663 62.100 -0.082 0.000 0.989 195 T CB 1.424 70.188 68.868 -0.173 0.000 1.058 195 T HN 0.662 nan 8.240 nan 0.000 0.529 196 A N -0.042 122.755 122.820 -0.038 0.000 2.245 196 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 196 A C 1.860 179.437 177.584 -0.013 0.000 1.171 196 A CA 1.274 53.299 52.037 -0.020 0.000 0.688 196 A CB -0.962 18.027 19.000 -0.019 0.000 0.781 196 A HN 0.860 nan 8.150 nan 0.000 0.479 197 D N -0.893 119.505 120.400 -0.002 0.000 2.183 197 D HA 0.260 4.900 4.640 -0.001 0.000 0.203 197 D C 1.253 177.535 176.300 -0.030 0.000 0.969 197 D CA 1.516 55.518 54.000 0.003 0.000 0.842 197 D CB 0.038 40.896 40.800 0.097 0.000 0.957 197 D HN 0.679 nan 8.370 nan 0.000 0.484 201 E N 3.605 123.895 120.200 0.149 0.000 2.511 201 E HA 0.481 4.830 4.350 -0.001 0.000 0.209 201 E C -0.008 176.709 176.600 0.195 0.000 0.986 201 E CA 0.128 56.672 56.400 0.240 0.000 0.974 201 E CB 1.765 31.697 29.700 0.388 0.000 1.030 201 E HN 0.608 nan 8.360 nan 0.000 0.490 202 A N 0.485 123.368 122.820 0.105 0.000 2.540 202 A HA 0.575 4.895 4.320 -0.001 0.000 0.297 202 A C -1.122 176.454 177.584 -0.012 0.000 1.056 202 A CA -0.518 51.520 52.037 0.002 0.000 0.700 202 A CB 1.516 20.589 19.000 0.121 0.000 1.280 202 A HN -0.076 nan 8.150 nan 0.000 0.398 203 V N 1.648 121.517 119.914 -0.076 0.000 2.789 203 V HA 0.629 4.748 4.120 -0.001 0.000 0.311 203 V C -0.362 175.693 176.094 -0.065 0.000 1.073 203 V CA -0.524 61.775 62.300 -0.002 0.000 0.921 203 V CB 1.931 33.781 31.823 0.044 0.000 1.009 203 V HN 0.993 nan 8.190 nan 0.000 0.426 204 E N 1.326 121.561 120.200 0.059 0.000 2.336 204 E HA 0.641 4.990 4.350 -0.001 0.000 0.267 204 E C -0.123 176.624 176.600 0.245 0.000 0.906 204 E CA -0.829 55.558 56.400 -0.021 0.000 0.781 204 E CB 2.448 32.066 29.700 -0.136 0.000 1.261 204 E HN 0.855 nan 8.360 nan 0.000 0.436 205 G N 0.375 109.293 108.800 0.196 0.000 2.503 205 G HA2 0.242 4.201 3.960 -0.001 0.000 0.257 205 G HA3 0.242 4.201 3.960 -0.001 0.000 0.257 205 G C -0.893 173.916 174.900 -0.152 0.000 1.214 205 G CA -0.081 44.984 45.100 -0.058 0.000 0.839 205 G HN 0.431 nan 8.290 nan 0.000 0.559 206 D N -0.251 119.986 120.400 -0.271 0.000 2.454 206 D HA 0.253 4.892 4.640 -0.001 0.000 0.247 206 D C 0.521 176.712 176.300 -0.181 0.000 1.129 206 D CA -0.352 53.547 54.000 -0.168 0.000 0.877 206 D CB 0.238 40.964 40.800 -0.124 0.000 1.082 206 D HN 0.388 nan 8.370 nan 0.000 0.537 207 N N 2.631 121.254 118.700 -0.127 0.000 2.747 207 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 207 N C -1.200 174.233 175.510 -0.129 0.000 1.107 207 N CA 0.475 53.463 53.050 -0.103 0.000 0.707 207 N CB -1.169 37.267 38.487 -0.085 0.000 1.054 207 N HN 0.506 nan 8.380 nan 0.000 0.555 208 L N 0.247 121.372 121.223 -0.163 0.000 2.439 208 L HA 0.334 4.673 4.340 -0.001 0.000 0.261 208 L C -0.255 176.568 176.870 -0.079 0.000 1.153 208 L CA -1.372 53.365 54.840 -0.171 0.000 0.808 208 L CB 0.328 42.244 42.059 -0.239 0.000 1.126 208 L HN 0.087 nan 8.230 nan 0.000 0.460 209 P HA -0.066 nan 4.420 nan 0.000 0.220 209 P C 0.087 177.400 177.300 0.022 0.000 1.148 209 P CA 0.718 63.808 63.100 -0.017 0.000 0.803 209 P CB 0.229 31.917 31.700 -0.020 0.000 0.782 210 S N -2.129 113.595 115.700 0.039 0.000 2.599 210 S HA 0.382 4.852 4.470 -0.001 0.000 0.294 210 S C -1.050 173.667 174.600 0.194 0.000 1.094 210 S CA -1.097 57.175 58.200 0.120 0.000 0.931 210 S CB 0.963 64.237 63.200 0.125 0.000 1.093 210 S HN 0.159 nan 8.310 nan 0.000 0.488 211 W N 2.232 123.567 121.300 0.058 0.000 2.257 211 W HA 0.421 5.080 4.660 -0.001 0.000 0.337 211 W C -1.034 175.589 176.519 0.174 0.000 1.321 211 W CA 0.630 58.020 57.345 0.075 0.000 1.267 211 W CB 0.196 29.678 29.460 0.038 0.000 1.187 211 W HN 0.702 nan 8.180 nan 0.000 0.565 212 Y N 7.368 127.321 120.300 -0.578 0.000 2.479 212 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 212 Y C -2.146 173.294 175.900 -0.768 0.000 1.055 212 Y CA -1.821 55.999 58.100 -0.466 0.000 1.023 212 Y CB 1.092 39.478 38.460 -0.124 0.000 1.287 212 Y HN 0.396 nan 8.280 nan 0.000 0.447 213 L N 5.308 125.699 121.223 -1.386 0.000 2.476 213 L HA 0.895 5.234 4.340 -0.001 0.000 0.269 213 L C -1.104 175.222 176.870 -0.905 0.000 0.965 213 L CA -0.168 54.016 54.840 -1.093 0.000 0.845 213 L CB 2.031 43.657 42.059 -0.722 0.000 1.259 213 L HN 0.817 nan 8.230 nan 0.000 0.403 214 G N 4.145 112.418 108.800 -0.878 0.000 2.478 214 G HA2 0.629 4.588 3.960 -0.001 0.000 0.317 214 G HA3 0.629 4.588 3.960 -0.001 0.000 0.317 214 G C -1.661 173.031 174.900 -0.347 0.000 1.259 214 G CA -0.465 44.380 45.100 -0.424 0.000 0.933 214 G HN 0.487 nan 8.290 nan 0.000 0.478 215 V N 2.103 121.760 119.914 -0.428 0.000 2.604 215 V HA 0.233 4.353 4.120 -0.001 0.000 0.305 215 V C 0.813 176.514 176.094 -0.654 0.000 1.043 215 V CA -0.476 61.380 62.300 -0.741 0.000 0.888 215 V CB 2.048 33.185 31.823 -1.144 0.000 0.995 215 V HN 0.808 nan 8.190 nan 0.000 0.429 216 Q N 3.460 122.957 119.800 -0.506 0.000 2.331 216 Q HA 0.025 4.364 4.340 -0.001 0.000 0.203 216 Q C 0.540 176.439 176.000 -0.168 0.000 0.944 216 Q CA 1.015 56.636 55.803 -0.304 0.000 0.892 216 Q CB 0.107 28.755 28.738 -0.150 0.000 0.983 216 Q HN 0.765 nan 8.270 nan 0.000 0.482 217 W N -1.097 120.185 121.300 -0.030 0.000 2.169 217 W HA 0.462 5.121 4.660 -0.001 0.000 0.447 217 W C -0.136 176.343 176.519 -0.066 0.000 1.829 217 W CA -0.615 56.761 57.345 0.053 0.000 2.025 217 W CB 0.058 29.599 29.460 0.136 0.000 1.542 217 W HN -0.120 nan 8.180 nan 0.000 0.727 218 H N 2.004 121.300 119.070 0.377 0.000 2.486 218 H HA 0.149 4.705 4.556 -0.001 0.000 0.239 218 H C -1.608 173.934 175.328 0.356 0.000 1.480 218 H CA -1.414 54.777 56.048 0.238 0.000 1.324 218 H CB 0.681 30.546 29.762 0.171 0.000 1.486 218 H HN 0.205 nan 8.280 nan 0.000 0.544 219 P HA -0.169 nan 4.420 nan 0.000 0.222 219 P C 1.347 179.051 177.300 0.673 0.000 1.147 219 P CA 0.934 64.401 63.100 0.612 0.000 0.790 219 P CB 0.438 32.459 31.700 0.536 0.000 0.780 220 E N -0.279 120.249 120.200 0.547 0.000 2.409 220 E HA -0.077 4.272 4.350 -0.001 0.000 0.198 220 E C 0.574 177.362 176.600 0.314 0.000 1.024 220 E CA 0.459 57.040 56.400 0.301 0.000 0.861 220 E CB -0.559 28.965 29.700 -0.292 0.000 0.788 220 E HN 0.194 nan 8.360 nan 0.000 0.521 224 Q N 1.977 121.192 119.800 -0.975 0.000 2.124 224 Q HA -0.016 4.323 4.340 -0.001 0.000 0.202 224 Q C 1.468 177.283 176.000 -0.308 0.000 0.977 224 Q CA 2.575 57.897 55.803 -0.803 0.000 0.850 224 Q CB -0.319 28.044 28.738 -0.624 0.000 0.901 224 Q HN 0.426 nan 8.270 nan 0.000 0.429 225 T N 0.071 114.521 114.554 -0.174 0.000 3.331 225 T HA 0.190 4.540 4.350 -0.001 0.000 0.282 225 T C -1.395 173.303 174.700 -0.002 0.000 1.010 225 T CA -0.244 61.813 62.100 -0.072 0.000 0.928 225 T CB -0.122 68.707 68.868 -0.064 0.000 1.154 225 T HN 0.302 nan 8.240 nan 0.000 0.516 226 D N 0.894 121.320 120.400 0.043 0.000 2.362 226 D HA 0.192 4.831 4.640 -0.001 0.000 0.232 226 D C -2.439 173.965 176.300 0.173 0.000 1.329 226 D CA -1.165 52.901 54.000 0.110 0.000 0.944 226 D CB 2.069 42.951 40.800 0.135 0.000 1.471 226 D HN -0.028 nan 8.370 nan 0.000 0.533 227 P HA -0.179 nan 4.420 nan 0.000 0.218 227 P C 0.973 178.376 177.300 0.172 0.000 1.150 227 P CA 1.298 64.487 63.100 0.148 0.000 0.841 227 P CB 0.437 32.199 31.700 0.103 0.000 0.784 228 E N -0.982 119.333 120.200 0.191 0.000 2.072 228 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 228 E C 2.073 178.799 176.600 0.209 0.000 0.985 228 E CA 1.139 57.645 56.400 0.176 0.000 0.801 228 E CB -0.497 29.365 29.700 0.271 0.000 0.750 228 E HN 0.214 nan 8.360 nan 0.000 0.452 229 S N 1.086 117.027 115.700 0.401 0.000 2.382 229 S HA -0.219 4.250 4.470 -0.001 0.000 0.228 229 S C 1.954 176.825 174.600 0.452 0.000 1.027 229 S CA 1.261 59.758 58.200 0.494 0.000 0.991 229 S CB -0.180 63.344 63.200 0.541 0.000 0.823 229 S HN 0.323 nan 8.310 nan 0.000 0.469 230 E N 1.223 121.678 120.200 0.425 0.000 2.153 230 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 230 E C 1.988 178.722 176.600 0.223 0.000 0.988 230 E CA 0.957 57.607 56.400 0.416 0.000 0.811 230 E CB -0.115 29.793 29.700 0.347 0.000 0.746 230 E HN 0.563 nan 8.360 nan 0.000 0.466 231 Q N 0.181 120.028 119.800 0.079 0.000 2.181 231 Q HA -0.170 4.170 4.340 -0.001 0.000 0.205 231 Q C 2.361 178.126 176.000 -0.392 0.000 0.980 231 Q CA 1.324 57.062 55.803 -0.108 0.000 0.862 231 Q CB -0.086 28.608 28.738 -0.073 0.000 0.905 231 Q HN 0.425 nan 8.270 nan 0.000 0.429 232 L N -0.813 120.176 121.223 -0.390 0.000 2.083 232 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 232 L C 1.969 178.405 176.870 -0.723 0.000 1.083 232 L CA 1.102 55.539 54.840 -0.671 0.000 0.752 232 L CB -0.405 41.340 42.059 -0.523 0.000 0.899 232 L HN 0.204 nan 8.230 nan 0.000 0.433 233 F N -0.134 119.698 119.950 -0.197 0.000 2.187 233 F HA -0.167 4.359 4.527 -0.001 0.000 0.295 233 F C 2.790 178.486 175.800 -0.175 0.000 1.091 233 F CA 0.953 58.887 58.000 -0.110 0.000 1.308 233 F CB -0.398 38.565 39.000 -0.062 0.000 1.030 233 F HN 0.013 nan 8.300 nan 0.000 0.487 234 Q N 1.101 120.907 119.800 0.010 0.000 2.135 234 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 234 Q C 2.131 178.036 176.000 -0.158 0.000 0.981 234 Q CA 1.877 57.651 55.803 -0.048 0.000 0.856 234 Q CB -0.496 28.228 28.738 -0.024 0.000 0.902 234 Q HN 0.332 nan 8.270 nan 0.000 0.425 235 A N -0.123 122.533 122.820 -0.273 0.000 1.933 235 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 235 A C 1.974 179.199 177.584 -0.600 0.000 1.175 235 A CA 1.386 53.203 52.037 -0.367 0.000 0.628 235 A CB -0.747 18.040 19.000 -0.355 0.000 0.814 235 A HN 0.478 nan 8.150 nan 0.000 0.444 236 L N 0.538 121.445 121.223 -0.526 0.000 2.005 236 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 236 L C 2.583 179.263 176.870 -0.316 0.000 1.072 236 L CA 2.525 57.071 54.840 -0.490 0.000 0.744 236 L CB -0.617 41.363 42.059 -0.132 0.000 0.895 236 L HN 0.385 nan 8.230 nan 0.000 0.433 237 V N -2.945 116.872 119.914 -0.161 0.000 2.490 237 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 237 V C 2.037 178.049 176.094 -0.137 0.000 1.061 237 V CA 2.004 64.245 62.300 -0.099 0.000 1.064 237 V CB -1.069 30.736 31.823 -0.030 0.000 0.670 237 V HN 0.434 nan 8.190 nan 0.000 0.461 238 D N 0.177 120.465 120.400 -0.187 0.000 2.178 238 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 238 D C 2.296 178.466 176.300 -0.218 0.000 0.974 238 D CA 1.352 55.250 54.000 -0.169 0.000 0.841 238 D CB -0.104 40.603 40.800 -0.156 0.000 0.953 238 D HN 0.527 nan 8.370 nan 0.000 0.478 239 E N 0.344 120.323 120.200 -0.369 0.000 2.107 239 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 239 E C 2.085 178.553 176.600 -0.220 0.000 0.982 239 E CA 0.356 56.515 56.400 -0.402 0.000 0.809 239 E CB -0.036 29.169 29.700 -0.825 0.000 0.756 239 E HN 0.107 nan 8.360 nan 0.000 0.459 240 S N 0.656 116.246 115.700 -0.183 0.000 2.453 240 S HA -0.052 4.417 4.470 -0.001 0.000 0.231 240 S C 1.255 175.822 174.600 -0.055 0.000 1.005 240 S CA 0.466 58.617 58.200 -0.083 0.000 0.949 240 S CB 0.220 63.390 63.200 -0.050 0.000 0.774 240 S HN 0.064 nan 8.310 nan 0.000 0.510 241 K N 0.000 120.359 120.400 -0.069 0.000 2.780 241 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 241 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 241 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543