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 3czq_1_C DATA FIRST_RESID 16 DATA SEQUENCE AVELEIDGRS RIFDIDDPDL PKWIDEEAFR SDDYPYKKKL DREEYEETLT DATA SEQUENCE KLQIELVKVQ FWXQATGKRV XAVFEGRDAA GKGGAIHATT ANXNPRSARV DATA SEQUENCE VALTKPTETE RGQWYFQRYV ATFPTAGEFV LFDRSWYNRA GVEPVXGFCT DATA SEQUENCE PDQYEQFLKE APRFEEXIAN EGIHLFKFWI NIGREXQLKR FHDRRHDPLK DATA SEQUENCE IWKLSPXDIA ALSKWDDYTG KRDRXLKETH TEHGPWAVIR GNDKRRSRIN DATA SEQUENCE VIRHXLTKLD YDGKDEAAIG EVDEKILGSG PGFL 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.607 177.584 0.039 0.000 1.274 16 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 16 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 17 V N 1.759 121.732 119.914 0.097 0.000 2.394 17 V HA 0.354 4.474 4.120 0.001 0.000 0.282 17 V C 0.185 176.371 176.094 0.153 0.000 1.031 17 V CA -0.388 62.002 62.300 0.150 0.000 0.881 17 V CB 1.379 33.340 31.823 0.229 0.000 0.982 17 V HN 0.866 nan 8.190 nan 0.000 0.451 18 E N 4.887 125.143 120.200 0.094 0.000 2.257 18 E HA 0.464 4.815 4.350 0.001 0.000 0.278 18 E C -0.738 175.892 176.600 0.051 0.000 1.049 18 E CA -0.006 56.429 56.400 0.059 0.000 0.876 18 E CB 0.902 30.621 29.700 0.032 0.000 1.035 18 E HN 0.469 nan 8.360 nan 0.000 0.419 19 L N 1.932 123.166 121.223 0.019 0.000 2.171 19 L HA 0.515 4.855 4.340 0.001 0.000 0.253 19 L C 0.011 176.842 176.870 -0.066 0.000 1.054 19 L CA -0.862 53.974 54.840 -0.007 0.000 0.927 19 L CB 1.526 43.590 42.059 0.008 0.000 1.513 19 L HN 0.378 nan 8.230 nan 0.000 0.471 20 E N 1.572 121.724 120.200 -0.079 0.000 2.874 20 E HA 0.278 4.629 4.350 0.001 0.000 0.320 20 E C -1.594 174.935 176.600 -0.118 0.000 1.141 20 E CA -0.200 56.143 56.400 -0.095 0.000 0.774 20 E CB 1.551 31.222 29.700 -0.048 0.000 1.542 20 E HN 0.284 nan 8.360 nan 0.000 0.380 21 I N 3.210 123.678 120.570 -0.170 0.000 2.308 21 I HA 0.046 4.216 4.170 0.001 0.000 0.293 21 I C 0.276 176.312 176.117 -0.135 0.000 1.078 21 I CA -0.075 61.116 61.300 -0.182 0.000 1.292 21 I CB 0.299 38.193 38.000 -0.177 0.000 1.423 21 I HN 0.228 nan 8.210 nan 0.000 0.493 22 D N 6.136 126.474 120.400 -0.103 0.000 2.802 22 D HA -0.228 4.413 4.640 0.001 0.000 0.229 22 D C 1.178 177.442 176.300 -0.060 0.000 1.203 22 D CA 1.207 55.171 54.000 -0.061 0.000 0.712 22 D CB -0.793 39.975 40.800 -0.053 0.000 0.973 22 D HN 1.118 nan 8.370 nan 0.000 0.407 23 G N 0.189 108.955 108.800 -0.058 0.000 2.241 23 G HA2 -0.356 3.604 3.960 0.001 0.000 0.244 23 G HA3 -0.356 3.604 3.960 0.001 0.000 0.244 23 G C 0.388 175.242 174.900 -0.077 0.000 0.998 23 G CA 0.365 45.432 45.100 -0.055 0.000 0.621 23 G HN 0.610 nan 8.290 nan 0.000 0.519 24 R N 0.845 121.279 120.500 -0.109 0.000 2.437 24 R HA 0.572 4.913 4.340 0.001 0.000 0.310 24 R C -0.188 175.997 176.300 -0.191 0.000 0.955 24 R CA 0.037 56.049 56.100 -0.146 0.000 0.851 24 R CB 1.241 31.440 30.300 -0.168 0.000 1.161 24 R HN 0.183 nan 8.270 nan 0.000 0.446 25 S N 4.043 119.641 115.700 -0.170 0.000 2.488 25 S HA 0.267 4.737 4.470 0.001 0.000 0.278 25 S C -0.379 174.061 174.600 -0.265 0.000 1.259 25 S CA -0.296 57.800 58.200 -0.173 0.000 1.061 25 S CB 0.209 63.341 63.200 -0.112 0.000 0.910 25 S HN 0.503 nan 8.310 nan 0.000 0.491 26 R N 3.451 123.760 120.500 -0.318 0.000 2.854 26 R HA 0.541 4.882 4.340 0.001 0.000 0.271 26 R C -0.757 175.432 176.300 -0.185 0.000 0.994 26 R CA -0.883 54.912 56.100 -0.509 0.000 0.945 26 R CB 1.658 31.213 30.300 -1.241 0.000 1.194 26 R HN 0.708 nan 8.270 nan 0.000 0.476 27 I N 1.346 121.884 120.570 -0.053 0.000 2.382 27 I HA 0.373 4.543 4.170 0.001 0.000 0.286 27 I C -1.535 174.869 176.117 0.479 0.000 1.002 27 I CA -0.737 60.672 61.300 0.182 0.000 1.135 27 I CB 0.762 38.822 38.000 0.101 0.000 1.288 27 I HN 0.518 nan 8.210 nan 0.000 0.448 28 F N 8.107 128.218 119.950 0.269 0.000 2.382 28 F HA 0.465 4.992 4.527 0.001 0.000 0.361 28 F C -0.861 175.024 175.800 0.143 0.000 1.109 28 F CA -0.771 57.377 58.000 0.245 0.000 1.031 28 F CB 0.825 39.969 39.000 0.240 0.000 1.234 28 F HN 0.438 nan 8.300 nan 0.000 0.445 29 D N 6.079 126.285 120.400 -0.322 0.000 2.317 29 D HA 0.153 4.793 4.640 0.001 0.000 0.234 29 D C 0.945 176.861 176.300 -0.641 0.000 1.112 29 D CA -0.004 53.747 54.000 -0.415 0.000 0.840 29 D CB 1.048 41.771 40.800 -0.128 0.000 1.078 29 D HN 0.751 nan 8.370 nan 0.000 0.486 30 I N 2.742 122.872 120.570 -0.734 0.000 2.500 30 I HA -0.140 4.030 4.170 0.001 0.000 0.252 30 I C 0.742 176.837 176.117 -0.037 0.000 1.142 30 I CA 0.666 61.727 61.300 -0.398 0.000 1.451 30 I CB 0.414 38.278 38.000 -0.226 0.000 1.093 30 I HN 0.259 nan 8.210 nan 0.000 0.430 31 D N 0.797 121.164 120.400 -0.056 0.000 2.371 31 D HA -0.080 4.560 4.640 0.001 0.000 0.221 31 D C 0.320 176.742 176.300 0.203 0.000 0.986 31 D CA 0.576 54.604 54.000 0.047 0.000 0.899 31 D CB -0.400 40.398 40.800 -0.005 0.000 0.902 31 D HN 0.289 nan 8.370 nan 0.000 0.530 32 D N 0.256 120.747 120.400 0.153 0.000 2.339 32 D HA 0.045 4.686 4.640 0.001 0.000 0.256 32 D C -1.747 174.617 176.300 0.107 0.000 1.214 32 D CA -1.949 52.114 54.000 0.106 0.000 0.877 32 D CB 1.558 42.385 40.800 0.045 0.000 1.111 32 D HN -0.050 nan 8.370 nan 0.000 0.478 33 P HA 0.027 nan 4.420 nan 0.000 0.234 33 P C -0.662 176.538 177.300 -0.165 0.000 1.167 33 P CA 0.476 63.225 63.100 -0.585 0.000 0.763 33 P CB 0.291 31.769 31.700 -0.371 0.000 0.835 34 D N 0.329 120.711 120.400 -0.030 0.000 2.233 34 D HA 0.209 4.850 4.640 0.001 0.000 0.240 34 D C -0.164 176.068 176.300 -0.113 0.000 1.074 34 D CA -0.490 53.486 54.000 -0.039 0.000 0.838 34 D CB 1.490 42.266 40.800 -0.041 0.000 1.124 34 D HN -0.081 nan 8.370 nan 0.000 0.475 35 L N 5.089 126.175 121.223 -0.229 0.000 2.281 35 L HA 0.299 4.639 4.340 0.001 0.000 0.285 35 L C -2.139 174.573 176.870 -0.264 0.000 1.074 35 L CA -1.329 53.259 54.840 -0.421 0.000 0.817 35 L CB 0.527 42.319 42.059 -0.444 0.000 1.168 35 L HN 0.165 nan 8.230 nan 0.000 0.434 36 P HA 0.188 nan 4.420 nan 0.000 0.274 36 P C -0.166 176.945 177.300 -0.315 0.000 1.231 36 P CA -0.481 62.492 63.100 -0.211 0.000 0.790 36 P CB 0.824 32.453 31.700 -0.118 0.000 0.951 37 K N 1.494 121.833 120.400 -0.102 0.000 2.113 37 K HA -0.136 4.185 4.320 0.001 0.000 0.208 37 K C 1.762 178.335 176.600 -0.044 0.000 1.047 37 K CA 1.938 58.199 56.287 -0.043 0.000 0.928 37 K CB -0.950 31.586 32.500 0.059 0.000 0.716 37 K HN 0.682 nan 8.250 nan 0.000 0.446 38 W N 0.165 121.438 121.300 -0.045 0.000 2.800 38 W HA 0.175 4.836 4.660 0.001 0.000 0.249 38 W C 1.177 177.644 176.519 -0.086 0.000 1.294 38 W CA 0.203 57.513 57.345 -0.058 0.000 1.402 38 W CB -0.619 28.807 29.460 -0.056 0.000 1.126 38 W HN -0.026 nan 8.180 nan 0.000 0.652 39 I N 0.699 120.813 120.570 -0.760 0.000 2.499 39 I HA -0.144 4.027 4.170 0.001 0.000 0.243 39 I C 2.468 178.385 176.117 -0.333 0.000 1.085 39 I CA 1.391 62.296 61.300 -0.658 0.000 1.422 39 I CB -0.685 36.767 38.000 -0.914 0.000 1.165 39 I HN -0.222 nan 8.210 nan 0.000 0.440 40 D N 1.447 121.669 120.400 -0.297 0.000 2.126 40 D HA -0.249 4.391 4.640 0.001 0.000 0.190 40 D C 1.997 178.239 176.300 -0.097 0.000 1.001 40 D CA 1.812 55.709 54.000 -0.171 0.000 0.841 40 D CB 0.038 40.749 40.800 -0.148 0.000 0.949 40 D HN 0.305 nan 8.370 nan 0.000 0.446 41 E N -0.748 119.409 120.200 -0.072 0.000 2.285 41 E HA -0.080 4.271 4.350 0.001 0.000 0.194 41 E C 1.791 178.395 176.600 0.007 0.000 0.997 41 E CA 0.515 56.902 56.400 -0.021 0.000 0.845 41 E CB 0.178 29.876 29.700 -0.002 0.000 0.782 41 E HN 0.277 nan 8.360 nan 0.000 0.491 42 E N 0.334 120.528 120.200 -0.010 0.000 2.276 42 E HA 0.051 4.402 4.350 0.001 0.000 0.193 42 E C 1.948 178.545 176.600 -0.005 0.000 0.983 42 E CA 0.550 56.956 56.400 0.010 0.000 0.861 42 E CB -0.070 29.646 29.700 0.026 0.000 0.817 42 E HN 0.185 nan 8.360 nan 0.000 0.485 43 A N 0.990 123.785 122.820 -0.042 0.000 1.892 43 A HA -0.225 4.095 4.320 0.001 0.000 0.218 43 A C 2.099 179.662 177.584 -0.035 0.000 1.188 43 A CA 1.543 53.540 52.037 -0.066 0.000 0.631 43 A CB -0.939 18.009 19.000 -0.086 0.000 0.822 43 A HN 0.275 nan 8.150 nan 0.000 0.447 44 F N 0.192 120.075 119.950 -0.112 0.000 2.171 44 F HA -0.128 4.400 4.527 0.001 0.000 0.300 44 F C 2.288 178.038 175.800 -0.084 0.000 1.090 44 F CA 1.698 59.613 58.000 -0.142 0.000 1.293 44 F CB 0.089 39.029 39.000 -0.099 0.000 1.013 44 F HN 0.073 nan 8.300 nan 0.000 0.486 45 R N 0.579 121.147 120.500 0.113 0.000 2.246 45 R HA 0.105 4.445 4.340 0.001 0.000 0.199 45 R C 0.941 177.276 176.300 0.058 0.000 0.984 45 R CA 0.686 56.864 56.100 0.130 0.000 1.015 45 R CB -1.615 28.781 30.300 0.161 0.000 0.930 45 R HN 0.340 nan 8.270 nan 0.000 0.475 46 S N 1.707 117.405 115.700 -0.004 0.000 2.561 46 S HA -0.106 4.365 4.470 0.001 0.000 0.294 46 S C 0.288 174.899 174.600 0.018 0.000 1.294 46 S CA 0.179 58.368 58.200 -0.018 0.000 1.055 46 S CB 0.513 63.670 63.200 -0.072 0.000 0.819 46 S HN 0.405 nan 8.310 nan 0.000 0.503 47 D N 0.376 120.794 120.400 0.030 0.000 2.800 47 D HA -0.164 4.477 4.640 0.001 0.000 0.232 47 D C -0.569 175.763 176.300 0.054 0.000 1.137 47 D CA 1.354 55.392 54.000 0.065 0.000 0.718 47 D CB -1.770 39.102 40.800 0.121 0.000 1.084 47 D HN 0.801 nan 8.370 nan 0.000 0.432 48 D N -1.024 119.398 120.400 0.037 0.000 2.697 48 D HA -0.295 4.346 4.640 0.001 0.000 0.238 48 D C -0.524 175.786 176.300 0.016 0.000 1.152 48 D CA 0.660 54.666 54.000 0.011 0.000 0.666 48 D CB -1.362 39.419 40.800 -0.032 0.000 1.037 48 D HN 0.654 nan 8.370 nan 0.000 0.423 49 Y N 0.594 120.850 120.300 -0.073 0.000 2.544 49 Y HA 0.133 4.683 4.550 0.001 0.000 0.330 49 Y C -0.884 174.979 175.900 -0.062 0.000 1.136 49 Y CA -1.030 57.014 58.100 -0.092 0.000 1.417 49 Y CB 0.942 39.279 38.460 -0.205 0.000 1.229 49 Y HN 0.023 nan 8.280 nan 0.000 0.532 50 P HA -0.127 nan 4.420 nan 0.000 0.230 50 P C -1.058 175.908 177.300 -0.556 0.000 1.158 50 P CA 1.392 64.161 63.100 -0.553 0.000 0.769 50 P CB 0.145 31.444 31.700 -0.669 0.000 0.807 51 Y N -0.859 119.325 120.300 -0.194 0.000 2.524 51 Y HA 0.337 4.888 4.550 0.001 0.000 0.344 51 Y C 1.700 177.869 175.900 0.449 0.000 1.012 51 Y CA -0.813 57.377 58.100 0.149 0.000 1.068 51 Y CB 1.889 40.489 38.460 0.234 0.000 1.249 51 Y HN -0.390 nan 8.280 nan 0.000 0.468 52 K N 1.071 121.771 120.400 0.500 0.000 2.262 52 K HA 0.075 4.396 4.320 0.001 0.000 0.200 52 K C -0.052 176.706 176.600 0.262 0.000 1.049 52 K CA 0.667 57.179 56.287 0.375 0.000 0.979 52 K CB 0.426 33.041 32.500 0.192 0.000 0.773 52 K HN 0.562 nan 8.250 nan 0.000 0.474 53 K N 0.460 120.967 120.400 0.179 0.000 2.466 53 K HA 0.342 4.663 4.320 0.001 0.000 0.260 53 K C -1.105 175.380 176.600 -0.192 0.000 1.011 53 K CA -0.984 55.126 56.287 -0.296 0.000 0.871 53 K CB 1.586 33.960 32.500 -0.210 0.000 1.404 53 K HN -0.312 nan 8.250 nan 0.000 0.450 54 K N 0.860 120.993 120.400 -0.445 0.000 2.397 54 K HA 0.035 4.356 4.320 0.001 0.000 0.265 54 K C 0.033 176.609 176.600 -0.041 0.000 0.982 54 K CA -0.227 55.987 56.287 -0.121 0.000 0.931 54 K CB 0.266 32.653 32.500 -0.187 0.000 0.943 54 K HN 0.418 nan 8.250 nan 0.000 0.501 55 L N 2.420 123.632 121.223 -0.019 0.000 2.455 55 L HA -0.042 4.299 4.340 0.001 0.000 0.272 55 L C 0.233 177.092 176.870 -0.019 0.000 1.174 55 L CA -0.145 54.677 54.840 -0.031 0.000 0.869 55 L CB 0.375 42.425 42.059 -0.014 0.000 1.130 55 L HN 0.659 nan 8.230 nan 0.000 0.474 56 D N 3.331 123.731 120.400 0.001 0.000 2.583 56 D HA -0.136 4.505 4.640 0.001 0.000 0.232 56 D C 1.213 177.550 176.300 0.062 0.000 1.128 56 D CA 0.557 54.567 54.000 0.017 0.000 0.859 56 D CB 0.750 41.563 40.800 0.022 0.000 1.169 56 D HN 0.456 nan 8.370 nan 0.000 0.481 57 R N 3.143 123.677 120.500 0.056 0.000 2.062 57 R HA -0.133 4.207 4.340 0.001 0.000 0.229 57 R C 1.609 178.001 176.300 0.154 0.000 1.128 57 R CA 1.248 57.420 56.100 0.120 0.000 0.960 57 R CB -0.067 30.273 30.300 0.067 0.000 0.855 57 R HN 0.658 nan 8.270 nan 0.000 0.432 58 E N 0.321 120.569 120.200 0.080 0.000 2.097 58 E HA -0.257 4.094 4.350 0.001 0.000 0.196 58 E C 1.921 178.549 176.600 0.045 0.000 1.000 58 E CA 1.600 58.032 56.400 0.052 0.000 0.804 58 E CB -0.067 29.651 29.700 0.029 0.000 0.740 58 E HN 0.450 nan 8.360 nan 0.000 0.454 59 E N -0.088 120.147 120.200 0.058 0.000 2.106 59 E HA -0.202 4.148 4.350 0.001 0.000 0.192 59 E C 1.981 178.623 176.600 0.069 0.000 0.984 59 E CA 0.814 57.243 56.400 0.050 0.000 0.806 59 E CB -0.075 29.654 29.700 0.049 0.000 0.750 59 E HN 0.333 nan 8.360 nan 0.000 0.458 60 Y N 1.445 121.740 120.300 -0.008 0.000 2.200 60 Y HA -0.108 4.443 4.550 0.001 0.000 0.290 60 Y C 1.820 177.715 175.900 -0.007 0.000 1.137 60 Y CA 1.896 59.992 58.100 -0.007 0.000 1.163 60 Y CB -0.118 38.338 38.460 -0.006 0.000 0.988 60 Y HN 0.002 nan 8.280 nan 0.000 0.518 61 E N 0.158 120.234 120.200 -0.207 0.000 2.072 61 E HA -0.237 4.114 4.350 0.001 0.000 0.191 61 E C 1.991 178.454 176.600 -0.228 0.000 0.985 61 E CA 1.449 57.663 56.400 -0.310 0.000 0.801 61 E CB -0.151 29.510 29.700 -0.065 0.000 0.750 61 E HN 0.803 nan 8.360 nan 0.000 0.452 62 E N 0.464 120.592 120.200 -0.121 0.000 2.208 62 E HA -0.116 4.235 4.350 0.001 0.000 0.193 62 E C 1.776 178.317 176.600 -0.099 0.000 0.988 62 E CA 1.557 57.904 56.400 -0.088 0.000 0.828 62 E CB -0.205 29.470 29.700 -0.043 0.000 0.763 62 E HN -0.042 nan 8.360 nan 0.000 0.478 63 T N 0.909 115.393 114.554 -0.116 0.000 2.737 63 T HA -0.087 4.264 4.350 0.001 0.000 0.265 63 T C 1.616 176.227 174.700 -0.148 0.000 1.038 63 T CA 1.114 63.154 62.100 -0.100 0.000 1.144 63 T CB -0.325 68.507 68.868 -0.060 0.000 0.866 63 T HN 0.115 nan 8.240 nan 0.000 0.434 64 L N 1.314 122.369 121.223 -0.280 0.000 2.012 64 L HA -0.115 4.225 4.340 0.001 0.000 0.210 64 L C 2.513 179.272 176.870 -0.185 0.000 1.073 64 L CA 1.896 56.565 54.840 -0.285 0.000 0.748 64 L CB -1.311 40.449 42.059 -0.499 0.000 0.891 64 L HN 0.217 nan 8.230 nan 0.000 0.431 65 T N -0.566 113.885 114.554 -0.170 0.000 2.665 65 T HA -0.277 4.073 4.350 0.001 0.000 0.268 65 T C 1.946 176.597 174.700 -0.083 0.000 1.035 65 T CA 1.971 64.003 62.100 -0.114 0.000 1.151 65 T CB -0.247 68.565 68.868 -0.093 0.000 0.862 65 T HN 0.316 nan 8.240 nan 0.000 0.438 66 K N 0.396 120.753 120.400 -0.072 0.000 2.057 66 K HA 0.032 4.353 4.320 0.001 0.000 0.207 66 K C 2.270 178.850 176.600 -0.034 0.000 1.049 66 K CA 0.999 57.260 56.287 -0.043 0.000 0.931 66 K CB -0.297 32.184 32.500 -0.032 0.000 0.714 66 K HN 0.302 nan 8.250 nan 0.000 0.440 67 L N 0.720 121.912 121.223 -0.051 0.000 2.056 67 L HA -0.222 4.118 4.340 0.001 0.000 0.207 67 L C 2.468 179.301 176.870 -0.061 0.000 1.078 67 L CA 1.324 56.138 54.840 -0.043 0.000 0.749 67 L CB -0.431 41.596 42.059 -0.053 0.000 0.901 67 L HN 0.285 nan 8.230 nan 0.000 0.433 68 Q N 0.036 119.786 119.800 -0.084 0.000 2.084 68 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 68 Q C 2.333 178.290 176.000 -0.071 0.000 0.978 68 Q CA 1.412 57.159 55.803 -0.094 0.000 0.844 68 Q CB -0.121 28.551 28.738 -0.110 0.000 0.898 68 Q HN 0.508 nan 8.270 nan 0.000 0.426 69 I N 0.974 121.513 120.570 -0.051 0.000 2.208 69 I HA -0.271 3.900 4.170 0.001 0.000 0.245 69 I C 2.231 178.340 176.117 -0.014 0.000 1.097 69 I CA 0.930 62.212 61.300 -0.030 0.000 1.363 69 I CB -0.201 37.786 38.000 -0.022 0.000 1.051 69 I HN 0.155 nan 8.210 nan 0.000 0.413 70 E N 0.670 120.866 120.200 -0.005 0.000 2.070 70 E HA -0.228 4.123 4.350 0.001 0.000 0.197 70 E C 2.307 178.820 176.600 -0.145 0.000 1.004 70 E CA 1.386 57.788 56.400 0.004 0.000 0.805 70 E CB -0.437 29.299 29.700 0.060 0.000 0.744 70 E HN 0.505 nan 8.360 nan 0.000 0.451 71 L N 0.428 121.573 121.223 -0.131 0.000 2.201 71 L HA -0.124 4.216 4.340 0.001 0.000 0.212 71 L C 2.400 179.219 176.870 -0.085 0.000 1.105 71 L CA 0.289 55.040 54.840 -0.149 0.000 0.775 71 L CB -0.125 41.852 42.059 -0.137 0.000 0.913 71 L HN -0.016 nan 8.230 nan 0.000 0.440 72 V N -0.328 119.557 119.914 -0.049 0.000 2.358 72 V HA -0.279 3.842 4.120 0.001 0.000 0.246 72 V C 2.390 178.528 176.094 0.073 0.000 1.047 72 V CA 1.652 63.958 62.300 0.009 0.000 1.035 72 V CB -0.526 31.296 31.823 -0.002 0.000 0.658 72 V HN 0.407 nan 8.190 nan 0.000 0.452 73 K N -0.028 120.404 120.400 0.053 0.000 2.063 73 K HA -0.161 4.160 4.320 0.001 0.000 0.208 73 K C 2.086 178.801 176.600 0.191 0.000 1.048 73 K CA 1.532 57.916 56.287 0.162 0.000 0.928 73 K CB -0.498 32.130 32.500 0.213 0.000 0.713 73 K HN 0.329 nan 8.250 nan 0.000 0.442 74 V N 2.189 122.036 119.914 -0.112 0.000 2.287 74 V HA -0.315 3.805 4.120 0.001 0.000 0.248 74 V C 2.635 178.915 176.094 0.310 0.000 1.053 74 V CA 2.227 64.509 62.300 -0.029 0.000 1.027 74 V CB -0.652 31.038 31.823 -0.223 0.000 0.646 74 V HN 0.495 nan 8.190 nan 0.000 0.447 75 Q N -0.518 119.409 119.800 0.212 0.000 2.172 75 Q HA -0.220 4.121 4.340 0.001 0.000 0.200 75 Q C 2.242 178.370 176.000 0.214 0.000 0.964 75 Q CA 1.933 57.859 55.803 0.206 0.000 0.855 75 Q CB -0.476 28.348 28.738 0.143 0.000 0.918 75 Q HN 0.597 nan 8.270 nan 0.000 0.444 76 F N 0.712 120.742 119.950 0.133 0.000 2.171 76 F HA -0.056 4.471 4.527 0.001 0.000 0.300 76 F C 1.106 177.018 175.800 0.186 0.000 1.090 76 F CA 0.597 58.676 58.000 0.131 0.000 1.293 76 F CB -0.008 39.064 39.000 0.120 0.000 1.013 76 F HN 0.305 nan 8.300 nan 0.000 0.486 80 A N 0.827 123.429 122.820 -0.363 0.000 1.871 80 A HA -0.018 4.302 4.320 0.001 0.000 0.211 80 A C 1.979 179.403 177.584 -0.267 0.000 1.207 80 A CA 2.128 53.972 52.037 -0.321 0.000 0.620 80 A CB -0.650 18.121 19.000 -0.381 0.000 0.860 80 A HN 0.331 nan 8.150 nan 0.000 0.450 81 T N -3.758 110.566 114.554 -0.384 0.000 3.085 81 T HA 0.331 4.682 4.350 0.001 0.000 0.263 81 T C 1.491 176.015 174.700 -0.294 0.000 1.127 81 T CA 1.216 63.105 62.100 -0.351 0.000 1.103 81 T CB -0.239 68.298 68.868 -0.553 0.000 0.921 81 T HN 1.720 nan 8.240 nan 0.000 0.510 82 G N 1.279 109.904 108.800 -0.291 0.000 2.155 82 G HA2 -0.330 3.630 3.960 0.001 0.000 0.257 82 G HA3 -0.330 3.630 3.960 0.001 0.000 0.257 82 G C 0.096 174.859 174.900 -0.228 0.000 0.983 82 G CA 0.369 45.344 45.100 -0.208 0.000 0.676 82 G HN 0.883 nan 8.290 nan 0.000 0.528 83 K N 0.777 120.953 120.400 -0.373 0.000 2.484 83 K HA 0.370 4.690 4.320 0.001 0.000 0.280 83 K C 0.735 177.204 176.600 -0.219 0.000 1.013 83 K CA 0.337 56.411 56.287 -0.355 0.000 1.029 83 K CB 0.147 32.223 32.500 -0.707 0.000 0.902 83 K HN 0.469 nan 8.250 nan 0.000 0.481 84 R N 2.619 123.041 120.500 -0.131 0.000 2.514 84 R HA 0.563 4.904 4.340 0.001 0.000 0.301 84 R C -0.802 175.439 176.300 -0.099 0.000 0.962 84 R CA -0.996 55.049 56.100 -0.092 0.000 0.882 84 R CB 1.733 31.997 30.300 -0.061 0.000 1.143 84 R HN 0.350 nan 8.270 nan 0.000 0.452 88 V N 2.342 122.344 119.914 0.146 0.000 2.539 88 V HA 0.719 4.839 4.120 0.001 0.000 0.292 88 V C -0.787 175.272 176.094 -0.058 0.000 1.045 88 V CA -0.140 62.206 62.300 0.076 0.000 0.945 88 V CB 1.190 32.861 31.823 -0.253 0.000 0.993 88 V HN 0.681 nan 8.190 nan 0.000 0.464 89 F N 2.809 122.928 119.950 0.281 0.000 2.539 89 F HA 0.611 5.139 4.527 0.001 0.000 0.328 89 F C 0.246 176.165 175.800 0.200 0.000 1.148 89 F CA -0.536 57.629 58.000 0.275 0.000 0.940 89 F CB 1.686 40.813 39.000 0.212 0.000 1.194 89 F HN 0.367 nan 8.300 nan 0.000 0.438 90 E N 1.246 121.632 120.200 0.309 0.000 2.378 90 E HA 0.891 5.242 4.350 0.001 0.000 0.265 90 E C -0.102 176.230 176.600 -0.445 0.000 0.932 90 E CA -0.917 55.555 56.400 0.120 0.000 0.795 90 E CB 2.473 32.390 29.700 0.362 0.000 1.296 90 E HN 0.774 nan 8.360 nan 0.000 0.438 91 G N 0.186 108.448 108.800 -0.898 0.000 2.320 91 G HA2 0.208 4.168 3.960 0.001 0.000 0.297 91 G HA3 0.208 4.168 3.960 0.001 0.000 0.297 91 G C -1.124 173.366 174.900 -0.683 0.000 1.344 91 G CA -0.999 43.216 45.100 -1.476 0.000 0.851 91 G HN 0.274 nan 8.290 nan 0.000 0.567 92 R N 0.025 120.266 120.500 -0.432 0.000 2.726 92 R HA 0.321 4.661 4.340 0.001 0.000 0.272 92 R C -0.265 175.975 176.300 -0.099 0.000 1.097 92 R CA -0.558 55.433 56.100 -0.182 0.000 1.198 92 R CB 0.292 30.505 30.300 -0.146 0.000 1.114 92 R HN 0.508 nan 8.270 nan 0.000 0.550 93 D N 0.996 121.376 120.400 -0.033 0.000 2.583 93 D HA -0.012 4.628 4.640 0.001 0.000 0.232 93 D C 0.745 177.177 176.300 0.220 0.000 1.128 93 D CA 1.343 55.428 54.000 0.140 0.000 0.859 93 D CB 0.640 41.665 40.800 0.376 0.000 1.169 93 D HN 0.700 nan 8.370 nan 0.000 0.481 94 A N 2.071 124.973 122.820 0.136 0.000 2.899 94 A HA -0.254 4.067 4.320 0.001 0.000 0.257 94 A C 1.766 179.369 177.584 0.033 0.000 1.335 94 A CA 1.315 53.410 52.037 0.096 0.000 0.924 94 A CB -1.822 17.318 19.000 0.234 0.000 1.105 94 A HN 0.738 nan 8.150 nan 0.000 0.765 95 A N -0.967 121.842 122.820 -0.017 0.000 2.015 95 A HA 0.438 4.758 4.320 0.001 0.000 0.219 95 A C 2.495 180.050 177.584 -0.049 0.000 1.163 95 A CA 1.973 53.973 52.037 -0.062 0.000 0.646 95 A CB -0.570 18.324 19.000 -0.176 0.000 0.806 95 A HN 2.776 nan 8.150 nan 0.000 0.448 96 G N -1.002 107.774 108.800 -0.041 0.000 2.327 96 G HA2 -0.158 3.802 3.960 0.001 0.000 0.159 96 G HA3 -0.158 3.802 3.960 0.001 0.000 0.159 96 G C 0.485 175.363 174.900 -0.036 0.000 1.056 96 G CA 0.441 45.518 45.100 -0.038 0.000 0.751 96 G HN 0.447 nan 8.290 nan 0.000 0.488 97 K N -0.064 120.319 120.400 -0.028 0.000 2.026 97 K HA 0.028 4.349 4.320 0.001 0.000 0.208 97 K C 2.766 179.263 176.600 -0.172 0.000 1.048 97 K CA 1.564 57.834 56.287 -0.029 0.000 0.929 97 K CB -0.218 32.320 32.500 0.063 0.000 0.713 97 K HN 0.446 nan 8.250 nan 0.000 0.439 98 G N 0.457 109.196 108.800 -0.102 0.000 2.432 98 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 98 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 98 G C 1.516 176.363 174.900 -0.090 0.000 1.135 98 G CA 0.939 45.980 45.100 -0.098 0.000 0.767 98 G HN 0.432 nan 8.290 nan 0.000 0.550 99 G N 0.672 109.428 108.800 -0.072 0.000 2.430 99 G HA2 0.193 4.153 3.960 0.001 0.000 0.216 99 G HA3 0.193 4.153 3.960 0.001 0.000 0.216 99 G C 1.957 176.836 174.900 -0.036 0.000 1.146 99 G CA 1.260 46.349 45.100 -0.019 0.000 0.793 99 G HN 0.568 nan 8.290 nan 0.000 0.537 100 A N 0.819 123.566 122.820 -0.121 0.000 1.898 100 A HA 0.094 4.414 4.320 0.001 0.000 0.216 100 A C 2.342 179.716 177.584 -0.350 0.000 1.181 100 A CA 1.048 52.976 52.037 -0.181 0.000 0.620 100 A CB -0.316 18.610 19.000 -0.123 0.000 0.819 100 A HN 0.350 nan 8.150 nan 0.000 0.442 101 I N -1.424 118.826 120.570 -0.532 0.000 2.142 101 I HA -0.273 3.898 4.170 0.001 0.000 0.240 101 I C 2.522 178.527 176.117 -0.187 0.000 1.078 101 I CA 1.870 62.894 61.300 -0.460 0.000 1.343 101 I CB -0.461 37.287 38.000 -0.421 0.000 1.046 101 I HN 0.566 nan 8.210 nan 0.000 0.405 102 H N 1.159 120.120 119.070 -0.182 0.000 2.319 102 H HA -0.207 4.350 4.556 0.001 0.000 0.297 102 H C 2.140 177.405 175.328 -0.106 0.000 1.097 102 H CA 1.989 57.969 56.048 -0.114 0.000 1.285 102 H CB -0.171 29.547 29.762 -0.073 0.000 1.368 102 H HN 0.317 nan 8.280 nan 0.000 0.495 103 A N -0.771 121.980 122.820 -0.116 0.000 1.917 103 A HA -0.235 4.085 4.320 0.001 0.000 0.219 103 A C 2.667 180.133 177.584 -0.197 0.000 1.182 103 A CA 2.629 54.578 52.037 -0.146 0.000 0.633 103 A CB -1.452 17.528 19.000 -0.034 0.000 0.819 103 A HN 0.670 nan 8.150 nan 0.000 0.448 104 T N -1.310 113.129 114.554 -0.192 0.000 2.857 104 T HA -0.117 4.234 4.350 0.001 0.000 0.266 104 T C 1.832 176.364 174.700 -0.280 0.000 1.048 104 T CA 2.446 64.416 62.100 -0.217 0.000 1.139 104 T CB -0.663 68.098 68.868 -0.178 0.000 0.874 104 T HN 0.649 nan 8.240 nan 0.000 0.455 105 T N -1.443 112.945 114.554 -0.276 0.000 3.065 105 T HA 0.509 4.860 4.350 0.001 0.000 0.252 105 T C 2.203 176.760 174.700 -0.238 0.000 1.099 105 T CA 0.757 62.705 62.100 -0.254 0.000 1.063 105 T CB -0.414 68.338 68.868 -0.193 0.000 0.948 105 T HN 0.392 nan 8.240 nan 0.000 0.506 106 A N 2.282 124.899 122.820 -0.339 0.000 1.917 106 A HA -0.029 4.291 4.320 0.001 0.000 0.219 106 A C 1.232 178.697 177.584 -0.199 0.000 1.182 106 A CA 1.359 53.172 52.037 -0.373 0.000 0.633 106 A CB -0.770 17.885 19.000 -0.576 0.000 0.819 106 A HN 0.679 nan 8.150 nan 0.000 0.448 110 P HA 0.066 nan 4.420 nan 0.000 0.242 110 P C 0.852 178.160 177.300 0.014 0.000 1.197 110 P CA 0.277 63.376 63.100 -0.001 0.000 0.765 110 P CB 0.478 32.175 31.700 -0.005 0.000 0.936 111 R N 0.372 120.884 120.500 0.020 0.000 2.093 111 R HA 0.027 4.368 4.340 0.001 0.000 0.224 111 R C 2.135 178.458 176.300 0.040 0.000 1.101 111 R CA 1.743 57.860 56.100 0.027 0.000 0.979 111 R CB -0.667 29.649 30.300 0.026 0.000 0.877 111 R HN 0.338 nan 8.270 nan 0.000 0.441 112 S N -0.326 115.405 115.700 0.051 0.000 2.514 112 S HA 0.263 4.734 4.470 0.001 0.000 0.223 112 S C 0.927 175.596 174.600 0.115 0.000 1.046 112 S CA -0.135 58.111 58.200 0.075 0.000 0.914 112 S CB 0.528 63.773 63.200 0.076 0.000 0.807 112 S HN 0.186 nan 8.310 nan 0.000 0.497 113 A N 3.130 126.003 122.820 0.088 0.000 2.294 113 A HA 0.657 4.977 4.320 0.001 0.000 0.316 113 A C 0.222 177.837 177.584 0.051 0.000 1.359 113 A CA -0.894 51.195 52.037 0.088 0.000 0.956 113 A CB 0.104 19.076 19.000 -0.047 0.000 1.155 113 A HN 0.611 nan 8.150 nan 0.000 0.544 114 R N 1.223 121.773 120.500 0.083 0.000 2.686 114 R HA 0.716 5.057 4.340 0.001 0.000 0.286 114 R C -1.778 174.529 176.300 0.013 0.000 0.969 114 R CA -0.700 55.422 56.100 0.036 0.000 0.898 114 R CB 1.616 31.936 30.300 0.033 0.000 1.183 114 R HN 0.183 nan 8.270 nan 0.000 0.456 115 V N 3.210 123.116 119.914 -0.014 0.000 2.350 115 V HA 0.207 4.328 4.120 0.001 0.000 0.276 115 V C 0.040 176.090 176.094 -0.073 0.000 1.028 115 V CA -0.838 61.442 62.300 -0.033 0.000 0.860 115 V CB 1.477 33.293 31.823 -0.011 0.000 0.990 115 V HN 0.562 nan 8.190 nan 0.000 0.453 116 V N 4.689 124.493 119.914 -0.184 0.000 2.405 116 V HA 0.499 4.619 4.120 0.001 0.000 0.264 116 V C 0.754 176.839 176.094 -0.014 0.000 1.048 116 V CA -0.060 62.135 62.300 -0.175 0.000 0.966 116 V CB 1.006 32.556 31.823 -0.455 0.000 1.015 116 V HN 0.968 nan 8.190 nan 0.000 0.477 117 A N 7.057 129.890 122.820 0.021 0.000 2.923 117 A HA 0.601 4.922 4.320 0.001 0.000 0.343 117 A C -0.266 177.353 177.584 0.059 0.000 1.199 117 A CA -0.459 51.615 52.037 0.062 0.000 0.878 117 A CB -0.027 18.999 19.000 0.043 0.000 1.104 117 A HN 0.784 nan 8.150 nan 0.000 0.483 118 L N 2.602 123.880 121.223 0.092 0.000 2.360 118 L HA 0.227 4.567 4.340 0.001 0.000 0.276 118 L C 1.375 178.275 176.870 0.050 0.000 1.121 118 L CA -0.317 54.553 54.840 0.050 0.000 0.845 118 L CB 1.020 43.098 42.059 0.032 0.000 1.143 118 L HN 0.789 nan 8.230 nan 0.000 0.452 119 T N 0.682 115.245 114.554 0.015 0.000 2.726 119 T HA 0.140 4.490 4.350 0.001 0.000 0.294 119 T C 0.232 174.931 174.700 -0.002 0.000 1.013 119 T CA -0.915 61.191 62.100 0.010 0.000 0.996 119 T CB 0.682 69.545 68.868 -0.008 0.000 1.016 119 T HN 0.637 nan 8.240 nan 0.000 0.529 120 K N 0.271 120.664 120.400 -0.011 0.000 2.440 120 K HA 0.193 4.514 4.320 0.001 0.000 0.270 120 K C -2.497 174.075 176.600 -0.047 0.000 0.980 120 K CA -1.251 55.017 56.287 -0.032 0.000 0.953 120 K CB -0.790 31.663 32.500 -0.079 0.000 0.925 120 K HN 0.307 nan 8.250 nan 0.000 0.497 121 P HA -0.066 nan 4.420 nan 0.000 0.265 121 P C -0.233 177.040 177.300 -0.045 0.000 1.187 121 P CA 0.028 63.095 63.100 -0.054 0.000 0.766 121 P CB 0.447 32.129 31.700 -0.030 0.000 0.820 122 T N -1.533 112.995 114.554 -0.043 0.000 2.770 122 T HA 0.119 4.469 4.350 0.001 0.000 0.281 122 T C 1.214 175.903 174.700 -0.018 0.000 0.981 122 T CA -0.369 61.712 62.100 -0.030 0.000 0.955 122 T CB 0.588 69.439 68.868 -0.028 0.000 1.060 122 T HN 0.449 nan 8.240 nan 0.000 0.531 123 E N -0.037 120.156 120.200 -0.011 0.000 2.051 123 E HA -0.154 4.196 4.350 0.001 0.000 0.192 123 E C 2.081 178.684 176.600 0.006 0.000 0.991 123 E CA 1.669 58.068 56.400 -0.000 0.000 0.799 123 E CB -0.473 29.227 29.700 0.001 0.000 0.748 123 E HN 0.772 nan 8.360 nan 0.000 0.449 124 T N 0.646 115.201 114.554 0.001 0.000 2.746 124 T HA -0.138 4.212 4.350 0.001 0.000 0.267 124 T C 1.483 176.187 174.700 0.008 0.000 1.039 124 T CA 1.463 63.567 62.100 0.007 0.000 1.142 124 T CB -0.203 68.666 68.868 0.002 0.000 0.866 124 T HN 0.274 nan 8.240 nan 0.000 0.444 125 E N 0.643 120.837 120.200 -0.010 0.000 2.153 125 E HA -0.063 4.287 4.350 0.001 0.000 0.194 125 E C 2.519 179.119 176.600 0.001 0.000 0.988 125 E CA 0.653 57.038 56.400 -0.025 0.000 0.811 125 E CB -0.058 29.601 29.700 -0.068 0.000 0.746 125 E HN 0.347 nan 8.360 nan 0.000 0.466 126 R N -0.149 120.361 120.500 0.016 0.000 2.092 126 R HA -0.059 4.282 4.340 0.001 0.000 0.231 126 R C 2.191 178.531 176.300 0.066 0.000 1.119 126 R CA 1.155 57.282 56.100 0.045 0.000 0.970 126 R CB -0.162 30.159 30.300 0.035 0.000 0.864 126 R HN 0.141 nan 8.270 nan 0.000 0.440 127 G N 0.069 108.903 108.800 0.057 0.000 2.985 127 G HA2 -0.043 3.918 3.960 0.001 0.000 0.209 127 G HA3 -0.043 3.918 3.960 0.001 0.000 0.209 127 G C 0.161 175.116 174.900 0.091 0.000 1.165 127 G CA -0.191 44.950 45.100 0.068 0.000 0.776 127 G HN 0.259 nan 8.290 nan 0.000 0.541 128 Q N -1.263 118.596 119.800 0.100 0.000 2.205 128 Q HA 0.253 4.594 4.340 0.001 0.000 0.249 128 Q C -0.715 175.425 176.000 0.233 0.000 0.948 128 Q CA -1.348 54.542 55.803 0.145 0.000 0.895 128 Q CB 1.487 30.289 28.738 0.107 0.000 1.249 128 Q HN 0.265 nan 8.270 nan 0.000 0.458 129 W N 2.485 123.829 121.300 0.073 0.000 2.549 129 W HA -0.211 4.449 4.660 0.001 0.000 0.343 129 W C 0.552 177.146 176.519 0.125 0.000 1.278 129 W CA 0.112 57.529 57.345 0.120 0.000 1.277 129 W CB -0.239 29.295 29.460 0.124 0.000 1.249 129 W HN 0.713 nan 8.180 nan 0.000 0.572 130 Y N 5.360 125.581 120.300 -0.132 0.000 2.181 130 Y HA -0.322 4.228 4.550 0.001 0.000 0.284 130 Y C 1.802 177.350 175.900 -0.587 0.000 1.179 130 Y CA 2.485 60.369 58.100 -0.361 0.000 1.179 130 Y CB -0.601 37.584 38.460 -0.457 0.000 0.973 130 Y HN 0.389 nan 8.280 nan 0.000 0.519 131 F N 0.006 119.361 119.950 -0.991 0.000 2.748 131 F HA -0.048 4.479 4.527 0.001 0.000 0.299 131 F C 2.463 177.797 175.800 -0.776 0.000 1.154 131 F CA 1.037 58.336 58.000 -1.168 0.000 1.446 131 F CB -0.606 37.174 39.000 -2.034 0.000 1.112 131 F HN 0.149 nan 8.300 nan 0.000 0.584 132 Q N 1.512 121.078 119.800 -0.390 0.000 2.030 132 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 132 Q C 2.480 178.414 176.000 -0.110 0.000 0.986 132 Q CA 2.303 58.068 55.803 -0.062 0.000 0.843 132 Q CB -0.119 28.689 28.738 0.117 0.000 0.904 132 Q HN 0.497 nan 8.270 nan 0.000 0.420 133 R N -1.312 119.056 120.500 -0.220 0.000 2.235 133 R HA -0.121 4.219 4.340 0.001 0.000 0.213 133 R C 1.469 177.592 176.300 -0.296 0.000 1.059 133 R CA 1.197 57.132 56.100 -0.275 0.000 0.997 133 R CB -0.417 29.660 30.300 -0.371 0.000 0.884 133 R HN 0.307 nan 8.270 nan 0.000 0.462 134 Y N 1.355 121.655 120.300 -0.000 0.000 2.184 134 Y HA -0.075 4.476 4.550 0.001 0.000 0.290 134 Y C 2.628 178.673 175.900 0.242 0.000 1.129 134 Y CA 0.957 59.208 58.100 0.251 0.000 1.144 134 Y CB -0.457 38.148 38.460 0.241 0.000 0.995 134 Y HN -0.209 nan 8.280 nan 0.000 0.513 135 V N 0.383 120.268 119.914 -0.049 0.000 2.317 135 V HA -0.400 3.721 4.120 0.001 0.000 0.251 135 V C 2.535 178.517 176.094 -0.186 0.000 1.065 135 V CA 1.887 63.811 62.300 -0.627 0.000 1.049 135 V CB -1.516 30.044 31.823 -0.438 0.000 0.651 135 V HN 0.496 nan 8.190 nan 0.000 0.450 136 A N 0.375 123.188 122.820 -0.013 0.000 2.076 136 A HA -0.220 4.100 4.320 0.001 0.000 0.220 136 A C 2.305 179.977 177.584 0.146 0.000 1.160 136 A CA 2.355 54.422 52.037 0.050 0.000 0.653 136 A CB -0.709 18.303 19.000 0.021 0.000 0.801 136 A HN 0.703 nan 8.150 nan 0.000 0.455 137 T N -4.523 110.200 114.554 0.282 0.000 3.069 137 T HA 0.339 4.689 4.350 0.001 0.000 0.252 137 T C 0.234 175.234 174.700 0.500 0.000 1.053 137 T CA -0.539 61.766 62.100 0.341 0.000 0.964 137 T CB -0.445 68.647 68.868 0.374 0.000 1.005 137 T HN 0.009 nan 8.240 nan 0.000 0.532 138 F N 3.993 124.092 119.950 0.249 0.000 2.589 138 F HA 0.334 4.862 4.527 0.001 0.000 0.352 138 F C -1.627 174.266 175.800 0.154 0.000 1.168 138 F CA -2.422 55.712 58.000 0.224 0.000 1.353 138 F CB 0.116 39.199 39.000 0.137 0.000 1.116 138 F HN 0.092 nan 8.300 nan 0.000 0.608 139 P HA 0.089 nan 4.420 nan 0.000 0.275 139 P C -0.217 177.150 177.300 0.113 0.000 1.227 139 P CA -0.261 62.923 63.100 0.139 0.000 0.781 139 P CB 1.038 32.782 31.700 0.074 0.000 0.906 140 T N 0.888 115.493 114.554 0.085 0.000 2.862 140 T HA 0.508 4.859 4.350 0.001 0.000 0.276 140 T C 0.037 174.750 174.700 0.021 0.000 0.974 140 T CA -0.401 61.731 62.100 0.053 0.000 0.966 140 T CB 0.058 68.954 68.868 0.048 0.000 1.072 140 T HN 0.508 nan 8.240 nan 0.000 0.538 141 A N 0.493 123.312 122.820 -0.001 0.000 2.602 141 A HA 0.361 4.681 4.320 0.001 0.000 0.257 141 A C 1.646 179.209 177.584 -0.036 0.000 0.973 141 A CA 0.979 52.996 52.037 -0.033 0.000 0.862 141 A CB -1.551 17.427 19.000 -0.036 0.000 0.855 141 A HN 2.056 nan 8.150 nan 0.000 0.492 142 G N 1.800 110.559 108.800 -0.067 0.000 2.179 142 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 142 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 142 G C 0.061 174.963 174.900 0.002 0.000 0.977 142 G CA 0.607 45.668 45.100 -0.066 0.000 0.641 142 G HN 0.946 nan 8.290 nan 0.000 0.533 143 E N -0.324 119.893 120.200 0.029 0.000 2.259 143 E HA 0.472 4.822 4.350 0.001 0.000 0.281 143 E C -0.851 175.828 176.600 0.132 0.000 1.027 143 E CA -0.803 55.653 56.400 0.093 0.000 0.838 143 E CB 0.808 30.564 29.700 0.092 0.000 1.066 143 E HN 0.113 nan 8.360 nan 0.000 0.401 144 F N 4.023 124.015 119.950 0.071 0.000 2.350 144 F HA 0.198 4.725 4.527 0.001 0.000 0.365 144 F C -0.629 175.241 175.800 0.116 0.000 1.122 144 F CA -0.698 57.370 58.000 0.112 0.000 1.139 144 F CB 0.555 39.616 39.000 0.103 0.000 1.220 144 F HN 0.086 nan 8.300 nan 0.000 0.499 145 V N 7.284 127.430 119.914 0.385 0.000 2.398 145 V HA 0.442 4.562 4.120 0.001 0.000 0.286 145 V C -0.418 175.928 176.094 0.421 0.000 1.026 145 V CA -0.695 61.784 62.300 0.298 0.000 0.868 145 V CB 1.471 33.428 31.823 0.224 0.000 0.982 145 V HN 0.450 nan 8.190 nan 0.000 0.443 146 L N 5.064 126.449 121.223 0.269 0.000 2.362 146 L HA 0.643 4.984 4.340 0.001 0.000 0.271 146 L C -0.853 176.100 176.870 0.139 0.000 1.002 146 L CA -0.119 54.965 54.840 0.407 0.000 0.818 146 L CB 1.689 43.973 42.059 0.376 0.000 1.298 146 L HN 0.384 nan 8.230 nan 0.000 0.420 147 F N 0.650 120.845 119.950 0.408 0.000 2.426 147 F HA 0.316 4.844 4.527 0.001 0.000 0.348 147 F C 1.030 177.014 175.800 0.306 0.000 1.124 147 F CA -0.487 57.713 58.000 0.333 0.000 1.008 147 F CB 1.525 40.705 39.000 0.300 0.000 1.139 147 F HN 0.533 nan 8.300 nan 0.000 0.452 148 D N 1.954 122.546 120.400 0.320 0.000 2.077 148 D HA -0.021 4.619 4.640 0.001 0.000 0.197 148 D C 0.502 176.975 176.300 0.289 0.000 0.983 148 D CA 1.553 55.695 54.000 0.236 0.000 0.841 148 D CB 0.315 41.211 40.800 0.160 0.000 0.992 148 D HN 0.416 nan 8.370 nan 0.000 0.450 149 R N -0.198 120.489 120.500 0.312 0.000 2.407 149 R HA 0.500 4.840 4.340 0.001 0.000 0.303 149 R C 0.100 176.662 176.300 0.438 0.000 0.981 149 R CA -0.449 55.846 56.100 0.325 0.000 0.905 149 R CB 1.900 32.369 30.300 0.281 0.000 1.099 149 R HN 0.167 nan 8.270 nan 0.000 0.459 150 S N 0.812 116.676 115.700 0.273 0.000 2.753 150 S HA 0.247 4.718 4.470 0.001 0.000 0.302 150 S C 0.716 175.202 174.600 -0.190 0.000 1.104 150 S CA -1.022 57.182 58.200 0.006 0.000 0.968 150 S CB 0.261 63.172 63.200 -0.482 0.000 1.278 150 S HN 0.868 nan 8.310 nan 0.000 0.549 151 W N -1.120 119.793 121.300 -0.646 0.000 2.721 151 W HA 0.170 4.831 4.660 0.001 0.000 0.245 151 W C 0.669 176.884 176.519 -0.506 0.000 1.276 151 W CA -0.175 56.611 57.345 -0.933 0.000 1.342 151 W CB -0.890 28.012 29.460 -0.929 0.000 1.135 151 W HN 0.613 nan 8.180 nan 0.000 0.654 152 Y N 1.726 121.887 120.300 -0.232 0.000 2.502 152 Y HA 0.059 4.610 4.550 0.001 0.000 0.295 152 Y C 1.826 177.707 175.900 -0.032 0.000 1.193 152 Y CA 0.638 58.707 58.100 -0.051 0.000 1.295 152 Y CB -1.020 37.566 38.460 0.210 0.000 1.059 152 Y HN 0.218 nan 8.280 nan 0.000 0.514 153 N N 0.140 118.890 118.700 0.083 0.000 2.289 153 N HA -0.201 4.540 4.740 0.001 0.000 0.184 153 N C 1.784 177.303 175.510 0.015 0.000 1.016 153 N CA 0.428 53.555 53.050 0.127 0.000 0.872 153 N CB -0.037 38.565 38.487 0.192 0.000 0.973 153 N HN 0.182 nan 8.380 nan 0.000 0.433 154 R N 0.790 121.128 120.500 -0.271 0.000 2.316 154 R HA 0.072 4.413 4.340 0.001 0.000 0.202 154 R C 1.012 177.237 176.300 -0.124 0.000 1.029 154 R CA 0.560 56.388 56.100 -0.452 0.000 1.018 154 R CB 0.078 29.632 30.300 -1.244 0.000 0.888 154 R HN 0.108 nan 8.270 nan 0.000 0.471 155 A N -2.141 120.708 122.820 0.048 0.000 2.469 155 A HA 0.447 4.767 4.320 0.001 0.000 0.245 155 A C 0.986 178.747 177.584 0.295 0.000 1.221 155 A CA 0.230 52.529 52.037 0.436 0.000 0.946 155 A CB 0.541 19.943 19.000 0.671 0.000 1.049 155 A HN 0.408 nan 8.150 nan 0.000 0.529 156 G N -1.057 107.840 108.800 0.162 0.000 2.581 156 G HA2 0.295 4.256 3.960 0.001 0.000 0.194 156 G HA3 0.295 4.256 3.960 0.001 0.000 0.194 156 G C 1.174 176.013 174.900 -0.102 0.000 1.814 156 G CA 0.768 45.913 45.100 0.075 0.000 0.745 156 G HN 0.361 nan 8.290 nan 0.000 0.802 157 V N 1.203 121.169 119.914 0.088 0.000 2.282 157 V HA -0.180 3.940 4.120 0.001 0.000 0.249 157 V C 2.582 178.658 176.094 -0.031 0.000 1.057 157 V CA 3.251 65.613 62.300 0.104 0.000 1.032 157 V CB -0.522 31.478 31.823 0.296 0.000 0.645 157 V HN 0.615 nan 8.190 nan 0.000 0.447 158 E N 0.470 120.700 120.200 0.049 0.000 2.047 158 E HA -0.123 4.228 4.350 0.001 0.000 0.191 158 E C -0.298 176.238 176.600 -0.106 0.000 0.987 158 E CA 1.659 58.102 56.400 0.071 0.000 0.799 158 E CB -0.994 28.793 29.700 0.145 0.000 0.752 158 E HN 0.634 nan 8.360 nan 0.000 0.449 159 P HA -0.018 nan 4.420 nan 0.000 0.221 159 P C 0.806 177.880 177.300 -0.377 0.000 1.155 159 P CA 0.628 63.529 63.100 -0.330 0.000 0.812 159 P CB 0.153 31.456 31.700 -0.662 0.000 0.801 163 F N 1.174 121.118 119.950 -0.009 0.000 2.743 163 F HA 0.322 4.849 4.527 0.001 0.000 0.297 163 F C 1.637 177.444 175.800 0.011 0.000 1.131 163 F CA -0.958 57.050 58.000 0.013 0.000 1.426 163 F CB -0.225 38.792 39.000 0.030 0.000 1.116 163 F HN 0.410 nan 8.300 nan 0.000 0.583 164 C N -1.329 118.060 119.300 0.149 0.000 2.994 164 C HA 0.729 5.190 4.460 0.001 0.000 0.305 164 C C 0.366 175.381 174.990 0.042 0.000 1.251 164 C CA -0.820 58.247 59.018 0.082 0.000 1.478 164 C CB 0.863 28.631 27.740 0.046 0.000 1.922 164 C HN 0.336 nan 8.230 nan 0.000 0.472 165 T N -0.412 114.170 114.554 0.047 0.000 2.813 165 T HA 0.411 4.762 4.350 0.001 0.000 0.297 165 T C -1.564 173.172 174.700 0.059 0.000 1.036 165 T CA -0.406 61.719 62.100 0.041 0.000 1.044 165 T CB 0.408 69.303 68.868 0.046 0.000 0.993 165 T HN 0.621 nan 8.240 nan 0.000 0.535 166 P HA -0.108 nan 4.420 nan 0.000 0.215 166 P C 1.232 178.620 177.300 0.148 0.000 1.157 166 P CA 1.196 64.358 63.100 0.104 0.000 0.874 166 P CB -0.051 31.686 31.700 0.063 0.000 0.790 167 D N -0.533 119.921 120.400 0.091 0.000 2.149 167 D HA -0.194 4.447 4.640 0.001 0.000 0.198 167 D C 2.008 178.352 176.300 0.074 0.000 0.990 167 D CA 1.162 55.206 54.000 0.074 0.000 0.839 167 D CB -0.540 40.293 40.800 0.055 0.000 0.948 167 D HN 0.377 nan 8.370 nan 0.000 0.460 168 Q N -0.487 119.358 119.800 0.075 0.000 2.020 168 Q HA -0.160 4.181 4.340 0.001 0.000 0.198 168 Q C 2.185 178.219 176.000 0.057 0.000 0.974 168 Q CA 0.920 56.748 55.803 0.043 0.000 0.829 168 Q CB -0.299 28.448 28.738 0.015 0.000 0.894 168 Q HN 0.359 nan 8.270 nan 0.000 0.433 169 Y N 1.946 122.228 120.300 -0.029 0.000 2.114 169 Y HA -0.320 4.230 4.550 0.001 0.000 0.282 169 Y C 2.154 178.105 175.900 0.086 0.000 1.165 169 Y CA 2.054 60.160 58.100 0.010 0.000 1.148 169 Y CB -0.138 38.316 38.460 -0.010 0.000 0.972 169 Y HN 0.053 nan 8.280 nan 0.000 0.504 170 E N 0.001 120.180 120.200 -0.034 0.000 2.085 170 E HA -0.219 4.132 4.350 0.001 0.000 0.194 170 E C 2.251 178.809 176.600 -0.070 0.000 0.994 170 E CA 1.572 57.906 56.400 -0.110 0.000 0.801 170 E CB -0.299 29.412 29.700 0.018 0.000 0.743 170 E HN 0.489 nan 8.360 nan 0.000 0.453 171 Q N -0.863 118.938 119.800 0.001 0.000 2.084 171 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 171 Q C 2.152 178.178 176.000 0.043 0.000 0.978 171 Q CA 1.225 57.048 55.803 0.033 0.000 0.844 171 Q CB -0.426 28.354 28.738 0.070 0.000 0.898 171 Q HN 0.386 nan 8.270 nan 0.000 0.426 172 F N 0.851 120.730 119.950 -0.118 0.000 2.134 172 F HA -0.234 4.293 4.527 0.001 0.000 0.299 172 F C 1.856 177.635 175.800 -0.036 0.000 1.097 172 F CA 0.860 58.789 58.000 -0.117 0.000 1.264 172 F CB -0.259 38.564 39.000 -0.295 0.000 1.001 172 F HN 0.026 nan 8.300 nan 0.000 0.479 173 L N 0.826 121.915 121.223 -0.223 0.000 2.042 173 L HA -0.223 4.117 4.340 0.001 0.000 0.210 173 L C 2.516 179.269 176.870 -0.195 0.000 1.076 173 L CA 1.868 56.557 54.840 -0.252 0.000 0.749 173 L CB -1.132 40.783 42.059 -0.241 0.000 0.893 173 L HN 0.138 nan 8.230 nan 0.000 0.432 174 K N -0.949 119.373 120.400 -0.129 0.000 2.057 174 K HA -0.133 4.188 4.320 0.001 0.000 0.206 174 K C 1.867 178.425 176.600 -0.071 0.000 1.050 174 K CA 1.045 57.289 56.287 -0.072 0.000 0.935 174 K CB 0.159 32.640 32.500 -0.031 0.000 0.715 174 K HN 0.193 nan 8.250 nan 0.000 0.439 175 E N -0.129 120.037 120.200 -0.058 0.000 2.299 175 E HA -0.020 4.331 4.350 0.001 0.000 0.193 175 E C 1.744 178.261 176.600 -0.139 0.000 0.998 175 E CA 0.610 57.009 56.400 -0.001 0.000 0.851 175 E CB 0.145 29.992 29.700 0.246 0.000 0.795 175 E HN 0.330 nan 8.360 nan 0.000 0.492 176 A N 2.199 124.853 122.820 -0.276 0.000 1.908 176 A HA -0.121 4.199 4.320 0.001 0.000 0.218 176 A C -0.326 177.209 177.584 -0.080 0.000 1.181 176 A CA 1.320 53.182 52.037 -0.292 0.000 0.627 176 A CB -1.419 17.165 19.000 -0.694 0.000 0.818 176 A HN 0.170 nan 8.150 nan 0.000 0.445 177 P HA -0.092 nan 4.420 nan 0.000 0.217 177 P C 1.415 178.645 177.300 -0.117 0.000 1.151 177 P CA 1.044 64.120 63.100 -0.040 0.000 0.828 177 P CB -0.108 31.582 31.700 -0.016 0.000 0.788 178 R N -1.696 118.733 120.500 -0.119 0.000 2.075 178 R HA -0.100 4.240 4.340 0.001 0.000 0.232 178 R C 2.216 178.420 176.300 -0.160 0.000 1.126 178 R CA 1.120 57.136 56.100 -0.141 0.000 0.963 178 R CB -1.051 29.196 30.300 -0.088 0.000 0.858 178 R HN 0.168 nan 8.270 nan 0.000 0.435 179 F N 2.138 121.859 119.950 -0.382 0.000 2.095 179 F HA -0.189 4.338 4.527 0.001 0.000 0.298 179 F C 1.814 177.409 175.800 -0.341 0.000 1.104 179 F CA 1.719 59.414 58.000 -0.508 0.000 1.232 179 F CB -0.015 38.348 39.000 -1.061 0.000 0.987 179 F HN -0.047 nan 8.300 nan 0.000 0.475 180 E N -0.078 120.000 120.200 -0.203 0.000 2.216 180 E HA -0.124 4.227 4.350 0.001 0.000 0.192 180 E C 1.071 177.525 176.600 -0.242 0.000 0.988 180 E CA 0.393 56.675 56.400 -0.198 0.000 0.834 180 E CB -0.164 29.543 29.700 0.012 0.000 0.772 180 E HN 0.501 nan 8.360 nan 0.000 0.479 184 A N 1.111 123.833 122.820 -0.164 0.000 1.972 184 A HA -0.142 4.179 4.320 0.001 0.000 0.219 184 A C 1.694 179.229 177.584 -0.082 0.000 1.169 184 A CA 2.260 54.227 52.037 -0.115 0.000 0.635 184 A CB -0.579 18.404 19.000 -0.030 0.000 0.810 184 A HN 0.518 nan 8.150 nan 0.000 0.446 185 N N -0.319 118.333 118.700 -0.081 0.000 2.270 185 N HA -0.096 4.644 4.740 0.001 0.000 0.181 185 N C 1.602 177.073 175.510 -0.066 0.000 1.016 185 N CA 1.380 54.392 53.050 -0.063 0.000 0.870 185 N CB -0.293 38.149 38.487 -0.074 0.000 0.979 185 N HN 0.628 nan 8.380 nan 0.000 0.431 186 E N 0.328 120.481 120.200 -0.078 0.000 2.204 186 E HA -0.033 4.317 4.350 0.001 0.000 0.194 186 E C 0.888 177.452 176.600 -0.060 0.000 0.989 186 E CA 1.044 57.408 56.400 -0.060 0.000 0.824 186 E CB -0.430 29.240 29.700 -0.051 0.000 0.756 186 E HN 0.343 nan 8.360 nan 0.000 0.477 187 G N -0.191 108.563 108.800 -0.077 0.000 2.131 187 G HA2 -0.257 3.704 3.960 0.001 0.000 0.223 187 G HA3 -0.257 3.704 3.960 0.001 0.000 0.223 187 G C 0.118 174.972 174.900 -0.076 0.000 0.990 187 G CA 0.143 45.200 45.100 -0.072 0.000 0.671 187 G HN 0.252 nan 8.290 nan 0.000 0.521 188 I N 0.679 121.190 120.570 -0.099 0.000 2.441 188 I HA 0.262 4.432 4.170 0.001 0.000 0.287 188 I C 0.798 176.843 176.117 -0.121 0.000 1.049 188 I CA -0.631 60.603 61.300 -0.109 0.000 1.381 188 I CB 0.858 38.760 38.000 -0.163 0.000 1.409 188 I HN 0.254 nan 8.210 nan 0.000 0.523 189 H N 6.351 125.298 119.070 -0.205 0.000 2.761 189 H HA 0.339 4.895 4.556 0.001 0.000 0.284 189 H C -0.759 174.316 175.328 -0.421 0.000 1.105 189 H CA -0.948 54.914 56.048 -0.310 0.000 1.352 189 H CB 0.757 30.350 29.762 -0.282 0.000 1.423 189 H HN 0.421 nan 8.280 nan 0.000 0.464 190 L N 6.196 127.288 121.223 -0.218 0.000 2.290 190 L HA 0.306 4.646 4.340 0.001 0.000 0.284 190 L C -1.517 175.122 176.870 -0.385 0.000 1.078 190 L CA 0.052 54.769 54.840 -0.206 0.000 0.815 190 L CB 0.009 41.992 42.059 -0.126 0.000 1.162 190 L HN 0.466 nan 8.230 nan 0.000 0.435 191 F N 4.223 124.146 119.950 -0.046 0.000 2.443 191 F HA 0.549 5.077 4.527 0.001 0.000 0.335 191 F C 0.188 175.700 175.800 -0.481 0.000 1.104 191 F CA -0.582 57.258 58.000 -0.266 0.000 1.013 191 F CB 1.339 40.219 39.000 -0.200 0.000 1.136 191 F HN 0.299 nan 8.300 nan 0.000 0.470 192 K N 3.720 123.776 120.400 -0.573 0.000 2.413 192 K HA 0.504 4.825 4.320 0.001 0.000 0.257 192 K C -1.626 174.589 176.600 -0.641 0.000 0.946 192 K CA -0.514 55.304 56.287 -0.782 0.000 0.823 192 K CB 1.609 33.221 32.500 -1.481 0.000 1.109 192 K HN 0.416 nan 8.250 nan 0.000 0.427 193 F N 2.634 122.542 119.950 -0.070 0.000 2.426 193 F HA 0.267 4.795 4.527 0.001 0.000 0.348 193 F C -0.167 175.878 175.800 0.408 0.000 1.124 193 F CA -0.824 57.243 58.000 0.111 0.000 1.008 193 F CB 1.031 39.929 39.000 -0.171 0.000 1.139 193 F HN 0.464 nan 8.300 nan 0.000 0.452 194 W N 7.048 128.628 121.300 0.467 0.000 2.331 194 W HA 0.548 5.208 4.660 0.001 0.000 0.306 194 W C -1.517 175.122 176.519 0.200 0.000 1.162 194 W CA -0.856 56.607 57.345 0.198 0.000 1.232 194 W CB 0.848 30.218 29.460 -0.149 0.000 1.235 194 W HN 0.374 nan 8.180 nan 0.000 0.479 195 I N 7.504 127.808 120.570 -0.442 0.000 2.312 195 I HA 0.073 4.243 4.170 0.001 0.000 0.290 195 I C 0.533 176.423 176.117 -0.378 0.000 1.008 195 I CA -0.423 60.740 61.300 -0.229 0.000 1.226 195 I CB 0.942 38.888 38.000 -0.089 0.000 1.371 195 I HN 0.391 nan 8.210 nan 0.000 0.468 196 N N 8.951 127.665 118.700 0.024 0.000 2.498 196 N HA 0.566 5.307 4.740 0.001 0.000 0.287 196 N C -1.066 174.514 175.510 0.117 0.000 1.097 196 N CA -0.290 52.868 53.050 0.180 0.000 0.973 196 N CB 2.023 40.739 38.487 0.381 0.000 1.153 196 N HN 0.661 nan 8.380 nan 0.000 0.472 197 I N -1.529 119.121 120.570 0.134 0.000 2.769 197 I HA 0.575 4.746 4.170 0.001 0.000 0.298 197 I C 0.486 176.743 176.117 0.234 0.000 1.128 197 I CA -1.305 60.061 61.300 0.111 0.000 1.031 197 I CB 1.891 39.917 38.000 0.045 0.000 1.235 197 I HN 0.422 nan 8.210 nan 0.000 0.423 198 G N 2.727 111.604 108.800 0.127 0.000 2.527 198 G HA2 0.194 4.154 3.960 0.001 0.000 0.248 198 G HA3 0.194 4.154 3.960 0.001 0.000 0.248 198 G C 0.458 175.328 174.900 -0.050 0.000 1.231 198 G CA -0.509 44.656 45.100 0.107 0.000 0.838 198 G HN 0.936 nan 8.290 nan 0.000 0.570 199 R N 0.331 120.576 120.500 -0.425 0.000 2.103 199 R HA -0.110 4.230 4.340 0.001 0.000 0.242 199 R C 0.965 176.937 176.300 -0.546 0.000 1.142 199 R CA 1.503 56.981 56.100 -1.036 0.000 0.960 199 R CB -0.114 29.293 30.300 -1.488 0.000 0.858 199 R HN 0.719 nan 8.270 nan 0.000 0.439 203 L N 1.762 122.729 121.223 -0.428 0.000 2.027 203 L HA -0.104 4.236 4.340 0.001 0.000 0.206 203 L C 2.485 179.198 176.870 -0.261 0.000 1.074 203 L CA 1.818 56.313 54.840 -0.575 0.000 0.745 203 L CB -0.435 41.070 42.059 -0.923 0.000 0.898 203 L HN 0.166 nan 8.230 nan 0.000 0.433 204 K N 0.410 120.683 120.400 -0.211 0.000 2.057 204 K HA -0.194 4.127 4.320 0.001 0.000 0.207 204 K C 2.323 178.976 176.600 0.087 0.000 1.049 204 K CA 1.401 57.649 56.287 -0.065 0.000 0.931 204 K CB 0.013 32.453 32.500 -0.100 0.000 0.714 204 K HN 0.163 nan 8.250 nan 0.000 0.440 205 R N -0.638 119.907 120.500 0.075 0.000 2.075 205 R HA -0.087 4.253 4.340 0.001 0.000 0.232 205 R C 2.296 178.722 176.300 0.211 0.000 1.126 205 R CA 1.472 57.643 56.100 0.119 0.000 0.963 205 R CB -0.335 30.024 30.300 0.099 0.000 0.858 205 R HN 0.165 nan 8.270 nan 0.000 0.435 206 F N 0.310 120.263 119.950 0.005 0.000 2.126 206 F HA -0.257 4.271 4.527 0.001 0.000 0.299 206 F C 2.569 178.428 175.800 0.097 0.000 1.096 206 F CA 1.466 59.491 58.000 0.043 0.000 1.255 206 F CB -0.740 38.315 39.000 0.092 0.000 0.997 206 F HN 0.209 nan 8.300 nan 0.000 0.479 207 H N 0.064 119.309 119.070 0.292 0.000 2.333 207 H HA -0.116 4.440 4.556 0.001 0.000 0.302 207 H C 1.621 177.039 175.328 0.149 0.000 1.075 207 H CA 1.718 57.919 56.048 0.254 0.000 1.348 207 H CB -0.162 29.792 29.762 0.320 0.000 1.393 207 H HN 0.116 nan 8.280 nan 0.000 0.509 208 D N 0.701 121.195 120.400 0.157 0.000 2.133 208 D HA -0.170 4.470 4.640 0.001 0.000 0.192 208 D C 2.517 178.774 176.300 -0.072 0.000 1.001 208 D CA 1.070 55.095 54.000 0.041 0.000 0.844 208 D CB -0.300 40.527 40.800 0.044 0.000 0.944 208 D HN 0.397 nan 8.370 nan 0.000 0.447 209 R N 0.087 120.518 120.500 -0.114 0.000 2.080 209 R HA -0.133 4.208 4.340 0.001 0.000 0.236 209 R C 2.349 178.495 176.300 -0.256 0.000 1.137 209 R CA 1.405 57.374 56.100 -0.219 0.000 0.943 209 R CB -0.242 29.878 30.300 -0.299 0.000 0.846 209 R HN 0.031 nan 8.270 nan 0.000 0.431 210 R N 0.783 121.104 120.500 -0.299 0.000 2.103 210 R HA -0.165 4.175 4.340 0.001 0.000 0.242 210 R C 0.852 176.826 176.300 -0.544 0.000 1.142 210 R CA 1.922 57.752 56.100 -0.451 0.000 0.960 210 R CB -0.426 29.528 30.300 -0.577 0.000 0.858 210 R HN 0.456 nan 8.270 nan 0.000 0.439 211 H N -1.292 117.636 119.070 -0.235 0.000 2.505 211 H HA 0.260 4.817 4.556 0.001 0.000 0.289 211 H C -0.788 174.464 175.328 -0.127 0.000 1.052 211 H CA 0.042 55.972 56.048 -0.196 0.000 1.156 211 H CB 0.287 29.884 29.762 -0.275 0.000 1.507 211 H HN 0.097 nan 8.280 nan 0.000 0.548 212 D N 0.844 121.205 120.400 -0.065 0.000 2.462 212 D HA 0.099 4.740 4.640 0.001 0.000 0.245 212 D C -1.868 174.399 176.300 -0.056 0.000 1.122 212 D CA -2.614 51.356 54.000 -0.050 0.000 0.864 212 D CB 1.838 42.599 40.800 -0.065 0.000 1.098 212 D HN 0.016 nan 8.370 nan 0.000 0.541 213 P HA -0.080 nan 4.420 nan 0.000 0.226 213 P C 1.459 178.783 177.300 0.040 0.000 1.146 213 P CA 0.514 63.616 63.100 0.002 0.000 0.773 213 P CB 0.529 32.236 31.700 0.013 0.000 0.772 214 L N -0.847 120.393 121.223 0.027 0.000 2.418 214 L HA 0.047 4.387 4.340 0.001 0.000 0.218 214 L C 1.990 178.896 176.870 0.059 0.000 1.125 214 L CA 0.981 55.871 54.840 0.084 0.000 0.835 214 L CB -0.251 41.838 42.059 0.050 0.000 0.953 214 L HN -0.016 nan 8.230 nan 0.000 0.454 215 K N -0.869 119.441 120.400 -0.151 0.000 2.438 215 K HA 0.185 4.505 4.320 0.001 0.000 0.206 215 K C 1.599 177.845 176.600 -0.589 0.000 1.081 215 K CA -0.008 55.998 56.287 -0.469 0.000 1.053 215 K CB 0.825 33.122 32.500 -0.338 0.000 0.908 215 K HN 0.131 nan 8.250 nan 0.000 0.556 216 I N 2.454 122.837 120.570 -0.311 0.000 2.567 216 I HA -0.172 3.998 4.170 0.001 0.000 0.257 216 I C 1.882 177.891 176.117 -0.180 0.000 1.184 216 I CA 0.987 62.148 61.300 -0.230 0.000 1.451 216 I CB 0.032 37.963 38.000 -0.115 0.000 1.089 216 I HN 0.383 nan 8.210 nan 0.000 0.441 217 W N 0.845 122.095 121.300 -0.083 0.000 2.699 217 W HA -0.062 4.598 4.660 0.001 0.000 0.249 217 W C 1.503 177.974 176.519 -0.081 0.000 1.280 217 W CA 0.065 57.367 57.345 -0.071 0.000 1.345 217 W CB -0.991 28.435 29.460 -0.056 0.000 1.128 217 W HN 0.090 nan 8.180 nan 0.000 0.642 218 K N 0.904 120.903 120.400 -0.669 0.000 2.296 218 K HA 0.085 4.406 4.320 0.001 0.000 0.200 218 K C 1.046 177.440 176.600 -0.342 0.000 1.048 218 K CA 0.423 56.349 56.287 -0.602 0.000 0.966 218 K CB -0.019 31.964 32.500 -0.861 0.000 0.754 218 K HN 0.094 nan 8.250 nan 0.000 0.466 219 L N 1.486 122.520 121.223 -0.315 0.000 2.375 219 L HA 0.154 4.494 4.340 0.001 0.000 0.271 219 L C 0.178 176.979 176.870 -0.115 0.000 1.107 219 L CA -0.537 54.143 54.840 -0.267 0.000 0.806 219 L CB 1.425 43.318 42.059 -0.277 0.000 1.146 219 L HN 0.066 nan 8.230 nan 0.000 0.447 220 S N 1.949 117.606 115.700 -0.071 0.000 2.569 220 S HA 0.688 5.159 4.470 0.001 0.000 0.280 220 S C -2.731 171.884 174.600 0.024 0.000 1.111 220 S CA -1.511 56.689 58.200 -0.000 0.000 0.887 220 S CB 2.022 65.245 63.200 0.038 0.000 1.095 220 S HN 0.238 nan 8.310 nan 0.000 0.476 224 I N 1.885 122.623 120.570 0.281 0.000 2.480 224 I HA 0.031 4.201 4.170 0.001 0.000 0.251 224 I C 2.572 178.816 176.117 0.211 0.000 1.124 224 I CA 1.221 62.694 61.300 0.289 0.000 1.444 224 I CB -0.079 38.039 38.000 0.196 0.000 1.098 224 I HN -0.005 nan 8.210 nan 0.000 0.428 225 A N 1.012 123.929 122.820 0.162 0.000 1.902 225 A HA -0.028 4.292 4.320 0.001 0.000 0.217 225 A C 2.090 179.756 177.584 0.138 0.000 1.181 225 A CA 1.609 53.724 52.037 0.130 0.000 0.623 225 A CB -0.728 18.336 19.000 0.106 0.000 0.818 225 A HN 0.383 nan 8.150 nan 0.000 0.443 226 A N -0.835 122.081 122.820 0.159 0.000 2.840 226 A HA 0.492 4.812 4.320 0.001 0.000 0.269 226 A C 1.038 178.704 177.584 0.136 0.000 1.439 226 A CA -0.089 52.044 52.037 0.160 0.000 1.083 226 A CB -0.381 18.732 19.000 0.189 0.000 1.019 226 A HN 0.299 nan 8.150 nan 0.000 0.607 227 L N -0.997 120.302 121.223 0.127 0.000 2.357 227 L HA 0.181 4.521 4.340 0.001 0.000 0.211 227 L C 1.369 178.307 176.870 0.114 0.000 1.075 227 L CA 1.298 56.186 54.840 0.080 0.000 0.830 227 L CB -0.647 41.457 42.059 0.076 0.000 0.996 227 L HN 0.288 nan 8.230 nan 0.000 0.467 228 S N 0.524 116.297 115.700 0.120 0.000 3.513 228 S HA 0.200 4.670 4.470 0.001 0.000 0.209 228 S C 0.903 175.585 174.600 0.135 0.000 1.446 228 S CA 0.119 58.389 58.200 0.117 0.000 1.150 228 S CB -0.317 62.936 63.200 0.089 0.000 1.266 228 S HN 0.219 nan 8.310 nan 0.000 0.502 229 K N -0.337 120.177 120.400 0.189 0.000 2.722 229 K HA 0.049 4.369 4.320 0.001 0.000 0.174 229 K C 0.707 177.482 176.600 0.292 0.000 1.173 229 K CA -0.260 56.154 56.287 0.212 0.000 1.143 229 K CB 0.224 32.861 32.500 0.229 0.000 0.850 229 K HN 0.504 nan 8.250 nan 0.000 0.477 230 W N 2.306 123.651 121.300 0.075 0.000 2.333 230 W HA -0.228 4.433 4.660 0.001 0.000 0.316 230 W C 0.583 177.160 176.519 0.097 0.000 1.215 230 W CA 2.061 59.441 57.345 0.058 0.000 1.278 230 W CB 0.189 29.648 29.460 -0.001 0.000 1.154 230 W HN 0.104 nan 8.180 nan 0.000 0.486 231 D N 0.457 120.985 120.400 0.213 0.000 2.123 231 D HA -0.169 4.472 4.640 0.001 0.000 0.200 231 D C 1.429 177.730 176.300 0.002 0.000 0.976 231 D CA 1.781 55.829 54.000 0.080 0.000 0.831 231 D CB -0.924 39.952 40.800 0.127 0.000 0.974 231 D HN 0.145 nan 8.370 nan 0.000 0.469 232 D N 0.109 120.530 120.400 0.034 0.000 2.133 232 D HA -0.214 4.426 4.640 0.001 0.000 0.192 232 D C 1.865 178.106 176.300 -0.098 0.000 1.001 232 D CA 1.105 55.087 54.000 -0.031 0.000 0.844 232 D CB -0.547 40.247 40.800 -0.010 0.000 0.944 232 D HN 0.331 nan 8.370 nan 0.000 0.447 233 Y N 0.452 120.667 120.300 -0.141 0.000 2.337 233 Y HA -0.085 4.465 4.550 0.001 0.000 0.293 233 Y C 2.584 178.328 175.900 -0.259 0.000 1.123 233 Y CA 1.142 59.134 58.100 -0.181 0.000 1.201 233 Y CB -0.178 38.167 38.460 -0.192 0.000 1.011 233 Y HN -0.060 nan 8.280 nan 0.000 0.545 234 T N -0.985 113.454 114.554 -0.191 0.000 2.746 234 T HA -0.166 4.185 4.350 0.001 0.000 0.267 234 T C 2.204 176.798 174.700 -0.177 0.000 1.039 234 T CA 1.333 63.282 62.100 -0.251 0.000 1.142 234 T CB -0.859 67.862 68.868 -0.246 0.000 0.866 234 T HN 0.564 nan 8.240 nan 0.000 0.444 235 G N 1.642 110.365 108.800 -0.130 0.000 2.433 235 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 235 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 235 G C 1.661 176.491 174.900 -0.118 0.000 1.186 235 G CA 0.939 45.975 45.100 -0.107 0.000 0.779 235 G HN 0.356 nan 8.290 nan 0.000 0.543 236 K N -0.008 120.305 120.400 -0.144 0.000 2.147 236 K HA 0.046 4.367 4.320 0.001 0.000 0.205 236 K C 2.440 178.956 176.600 -0.139 0.000 1.049 236 K CA 0.802 57.019 56.287 -0.117 0.000 0.936 236 K CB -0.204 32.165 32.500 -0.218 0.000 0.722 236 K HN 0.280 nan 8.250 nan 0.000 0.446 237 R N 0.894 121.242 120.500 -0.254 0.000 2.070 237 R HA -0.165 4.175 4.340 0.001 0.000 0.233 237 R C 1.090 177.093 176.300 -0.496 0.000 1.137 237 R CA 2.045 57.827 56.100 -0.531 0.000 0.945 237 R CB -0.237 29.645 30.300 -0.696 0.000 0.845 237 R HN 0.148 nan 8.270 nan 0.000 0.430 238 D N 0.296 120.495 120.400 -0.335 0.000 2.117 238 D HA -0.094 4.546 4.640 0.001 0.000 0.197 238 D C 0.922 177.117 176.300 -0.175 0.000 0.987 238 D CA 0.759 54.605 54.000 -0.258 0.000 0.829 238 D CB -0.157 40.537 40.800 -0.177 0.000 0.961 238 D HN 0.175 nan 8.370 nan 0.000 0.460 242 K N 1.408 121.765 120.400 -0.071 0.000 2.057 242 K HA -0.109 4.211 4.320 0.001 0.000 0.206 242 K C 1.430 178.075 176.600 0.075 0.000 1.050 242 K CA 1.836 58.126 56.287 0.004 0.000 0.935 242 K CB 0.236 32.722 32.500 -0.023 0.000 0.715 242 K HN 0.270 nan 8.250 nan 0.000 0.439 243 E N -0.700 119.539 120.200 0.065 0.000 2.371 243 E HA -0.054 4.296 4.350 0.001 0.000 0.194 243 E C 0.799 177.480 176.600 0.135 0.000 1.012 243 E CA 1.159 57.604 56.400 0.075 0.000 0.860 243 E CB 0.499 30.215 29.700 0.028 0.000 0.811 243 E HN 0.396 nan 8.360 nan 0.000 0.502 244 T N -2.684 112.019 114.554 0.249 0.000 3.170 244 T HA 0.031 4.382 4.350 0.001 0.000 0.288 244 T C 0.112 175.093 174.700 0.468 0.000 0.992 244 T CA -0.516 61.809 62.100 0.375 0.000 0.909 244 T CB 0.095 69.335 68.868 0.621 0.000 1.133 244 T HN 0.041 nan 8.240 nan 0.000 0.530 245 H N 2.770 122.033 119.070 0.321 0.000 2.741 245 H HA 0.415 4.972 4.556 0.001 0.000 0.261 245 H C -0.189 175.223 175.328 0.140 0.000 1.365 245 H CA 0.132 56.351 56.048 0.286 0.000 1.266 245 H CB 0.406 30.337 29.762 0.282 0.000 1.485 245 H HN 0.507 nan 8.280 nan 0.000 0.529 246 T N 0.069 114.556 114.554 -0.111 0.000 2.923 246 T HA 0.085 4.436 4.350 0.001 0.000 0.281 246 T C 1.267 175.813 174.700 -0.257 0.000 0.995 246 T CA -0.765 61.273 62.100 -0.104 0.000 0.985 246 T CB 1.906 70.800 68.868 0.043 0.000 1.114 246 T HN 0.624 nan 8.240 nan 0.000 0.548 247 E N -0.049 120.035 120.200 -0.193 0.000 2.085 247 E HA -0.267 4.084 4.350 0.001 0.000 0.194 247 E C 1.583 178.004 176.600 -0.298 0.000 0.994 247 E CA 1.443 57.685 56.400 -0.263 0.000 0.801 247 E CB -0.325 29.201 29.700 -0.291 0.000 0.743 247 E HN 0.757 nan 8.360 nan 0.000 0.453 248 H N -0.391 118.584 119.070 -0.158 0.000 2.353 248 H HA -0.012 4.544 4.556 0.001 0.000 0.300 248 H C 1.010 176.219 175.328 -0.198 0.000 1.090 248 H CA 1.503 57.451 56.048 -0.166 0.000 1.327 248 H CB -0.060 29.622 29.762 -0.132 0.000 1.383 248 H HN 0.225 nan 8.280 nan 0.000 0.508 249 G N 2.643 111.402 108.800 -0.069 0.000 4.160 249 G HA2 0.254 4.214 3.960 0.001 0.000 0.341 249 G HA3 0.254 4.214 3.960 0.001 0.000 0.341 249 G C -2.850 171.884 174.900 -0.276 0.000 1.510 249 G CA -1.003 44.005 45.100 -0.153 0.000 1.011 249 G HN 0.038 nan 8.290 nan 0.000 0.491 250 P HA 0.166 nan 4.420 nan 0.000 0.275 250 P C -0.676 176.530 177.300 -0.156 0.000 1.228 250 P CA -0.406 62.488 63.100 -0.343 0.000 0.786 250 P CB 1.347 32.925 31.700 -0.203 0.000 0.927 251 W N 1.345 122.787 121.300 0.237 0.000 2.390 251 W HA 0.552 5.213 4.660 0.001 0.000 0.312 251 W C -0.035 176.500 176.519 0.027 0.000 1.123 251 W CA -0.428 56.979 57.345 0.104 0.000 1.202 251 W CB 1.416 30.948 29.460 0.121 0.000 1.251 251 W HN 0.346 nan 8.180 nan 0.000 0.511 252 A N 3.329 126.249 122.820 0.168 0.000 2.292 252 A HA 0.727 5.047 4.320 0.001 0.000 0.319 252 A C -1.138 176.585 177.584 0.233 0.000 1.206 252 A CA -0.601 51.446 52.037 0.015 0.000 0.835 252 A CB 0.736 19.535 19.000 -0.335 0.000 1.164 252 A HN 0.413 nan 8.150 nan 0.000 0.505 253 V N 4.580 124.569 119.914 0.125 0.000 2.417 253 V HA 0.374 4.495 4.120 0.001 0.000 0.291 253 V C -0.403 175.824 176.094 0.220 0.000 1.024 253 V CA -0.471 61.983 62.300 0.256 0.000 0.861 253 V CB 1.250 33.225 31.823 0.253 0.000 0.985 253 V HN 0.698 nan 8.190 nan 0.000 0.436 254 I N 4.622 125.392 120.570 0.332 0.000 2.404 254 I HA 0.496 4.667 4.170 0.001 0.000 0.293 254 I C 0.382 176.702 176.117 0.337 0.000 0.992 254 I CA -0.718 60.755 61.300 0.288 0.000 1.149 254 I CB 1.792 39.920 38.000 0.212 0.000 1.315 254 I HN 0.500 nan 8.210 nan 0.000 0.446 255 R N 4.026 124.747 120.500 0.369 0.000 2.288 255 R HA 0.280 4.620 4.340 0.001 0.000 0.330 255 R C 0.883 177.363 176.300 0.299 0.000 1.069 255 R CA -0.089 56.217 56.100 0.343 0.000 0.941 255 R CB 0.633 31.142 30.300 0.349 0.000 0.998 255 R HN 0.911 nan 8.270 nan 0.000 0.452 256 G N 2.310 111.218 108.800 0.181 0.000 3.277 256 G HA2 -0.090 3.870 3.960 0.001 0.000 0.243 256 G HA3 -0.090 3.870 3.960 0.001 0.000 0.243 256 G C 0.897 175.756 174.900 -0.069 0.000 1.107 256 G CA -0.300 44.841 45.100 0.069 0.000 0.771 256 G HN 0.411 nan 8.290 nan 0.000 0.544 257 N N 1.097 119.657 118.700 -0.235 0.000 2.094 257 N HA -0.098 4.643 4.740 0.001 0.000 0.191 257 N C 0.299 175.476 175.510 -0.555 0.000 1.023 257 N CA 0.926 53.617 53.050 -0.597 0.000 0.857 257 N CB 0.028 37.748 38.487 -1.277 0.000 1.013 257 N HN 0.279 nan 8.380 nan 0.000 0.426 258 D N 0.205 120.313 120.400 -0.488 0.000 2.373 258 D HA 0.157 4.798 4.640 0.001 0.000 0.227 258 D C 0.458 176.740 176.300 -0.030 0.000 1.091 258 D CA -0.188 53.759 54.000 -0.089 0.000 0.840 258 D CB 0.795 41.670 40.800 0.126 0.000 1.060 258 D HN -0.022 nan 8.370 nan 0.000 0.502 259 K N 2.580 122.947 120.400 -0.055 0.000 2.147 259 K HA -0.099 4.222 4.320 0.001 0.000 0.205 259 K C 1.834 178.387 176.600 -0.077 0.000 1.049 259 K CA 0.792 57.045 56.287 -0.056 0.000 0.936 259 K CB 0.324 32.783 32.500 -0.069 0.000 0.722 259 K HN 0.333 nan 8.250 nan 0.000 0.446 260 R N 0.824 121.198 120.500 -0.209 0.000 2.080 260 R HA -0.098 4.243 4.340 0.001 0.000 0.236 260 R C 2.424 178.735 176.300 0.019 0.000 1.137 260 R CA 1.580 57.448 56.100 -0.386 0.000 0.943 260 R CB -0.224 29.678 30.300 -0.664 0.000 0.846 260 R HN 0.158 nan 8.270 nan 0.000 0.431 261 R N -0.200 120.324 120.500 0.041 0.000 2.096 261 R HA -0.080 4.260 4.340 0.001 0.000 0.235 261 R C 2.535 178.907 176.300 0.119 0.000 1.127 261 R CA 1.402 57.565 56.100 0.104 0.000 0.968 261 R CB -0.369 30.006 30.300 0.125 0.000 0.861 261 R HN 0.157 nan 8.270 nan 0.000 0.440 262 S N 0.687 116.448 115.700 0.102 0.000 2.356 262 S HA -0.151 4.320 4.470 0.001 0.000 0.223 262 S C 1.937 176.571 174.600 0.057 0.000 1.032 262 S CA 1.231 59.483 58.200 0.087 0.000 1.005 262 S CB 0.025 63.264 63.200 0.065 0.000 0.867 262 S HN 0.261 nan 8.310 nan 0.000 0.449 263 R N 0.206 120.749 120.500 0.072 0.000 2.073 263 R HA 0.028 4.369 4.340 0.001 0.000 0.234 263 R C 2.358 178.694 176.300 0.060 0.000 1.134 263 R CA 1.807 57.948 56.100 0.069 0.000 0.952 263 R CB -0.520 29.871 30.300 0.151 0.000 0.850 263 R HN 0.444 nan 8.270 nan 0.000 0.433 264 I N 1.190 121.830 120.570 0.116 0.000 2.226 264 I HA -0.290 3.881 4.170 0.001 0.000 0.245 264 I C 1.807 177.961 176.117 0.060 0.000 1.100 264 I CA 1.170 62.521 61.300 0.084 0.000 1.374 264 I CB -0.220 37.854 38.000 0.124 0.000 1.057 264 I HN 0.234 nan 8.210 nan 0.000 0.413 265 N N 0.054 118.797 118.700 0.071 0.000 2.300 265 N HA -0.076 4.665 4.740 0.001 0.000 0.179 265 N C 1.950 177.491 175.510 0.052 0.000 1.016 265 N CA 0.901 54.001 53.050 0.083 0.000 0.876 265 N CB -0.037 38.516 38.487 0.110 0.000 0.979 265 N HN 0.155 nan 8.380 nan 0.000 0.432 266 V N 2.145 122.015 119.914 -0.073 0.000 2.282 266 V HA -0.213 3.908 4.120 0.001 0.000 0.249 266 V C 2.248 178.229 176.094 -0.187 0.000 1.057 266 V CA 1.449 63.534 62.300 -0.358 0.000 1.032 266 V CB -0.335 31.223 31.823 -0.442 0.000 0.645 266 V HN 0.219 nan 8.190 nan 0.000 0.447 267 I N -1.090 119.434 120.570 -0.078 0.000 2.406 267 I HA -0.152 4.019 4.170 0.001 0.000 0.249 267 I C 2.699 178.829 176.117 0.022 0.000 1.122 267 I CA 1.134 62.412 61.300 -0.036 0.000 1.431 267 I CB -0.412 37.561 38.000 -0.044 0.000 1.087 267 I HN 0.162 nan 8.210 nan 0.000 0.424 268 R N -0.252 120.281 120.500 0.056 0.000 2.081 268 R HA -0.162 4.178 4.340 0.001 0.000 0.235 268 R C 1.298 177.673 176.300 0.126 0.000 1.131 268 R CA 0.943 57.096 56.100 0.088 0.000 0.960 268 R CB -0.514 29.844 30.300 0.096 0.000 0.856 268 R HN 0.365 nan 8.270 nan 0.000 0.436 272 T N -2.491 112.106 114.554 0.072 0.000 2.951 272 T HA -0.064 4.287 4.350 0.001 0.000 0.268 272 T C 1.621 176.332 174.700 0.018 0.000 1.073 272 T CA 1.011 63.124 62.100 0.023 0.000 1.134 272 T CB 0.050 68.920 68.868 0.003 0.000 0.884 272 T HN -0.102 nan 8.240 nan 0.000 0.479 273 K N 0.357 120.782 120.400 0.042 0.000 2.361 273 K HA 0.431 4.752 4.320 0.001 0.000 0.196 273 K C 0.259 176.979 176.600 0.200 0.000 1.039 273 K CA 0.057 56.420 56.287 0.126 0.000 1.001 273 K CB -0.172 32.461 32.500 0.222 0.000 0.795 273 K HN 0.443 nan 8.250 nan 0.000 0.495 274 L N 0.718 122.041 121.223 0.167 0.000 2.307 274 L HA 0.256 4.597 4.340 0.001 0.000 0.284 274 L C -0.266 176.587 176.870 -0.028 0.000 1.023 274 L CA -0.696 54.242 54.840 0.164 0.000 0.810 274 L CB 1.636 43.846 42.059 0.253 0.000 1.231 274 L HN -0.160 nan 8.230 nan 0.000 0.423 275 D N 2.569 122.872 120.400 -0.162 0.000 2.896 275 D HA 0.108 4.749 4.640 0.001 0.000 0.240 275 D C -0.700 175.103 176.300 -0.828 0.000 1.193 275 D CA -0.264 53.533 54.000 -0.339 0.000 0.983 275 D CB -0.209 40.526 40.800 -0.108 0.000 1.074 275 D HN 0.237 nan 8.370 nan 0.000 0.496 276 Y N -0.903 118.740 120.300 -1.096 0.000 2.299 276 Y HA 0.439 4.990 4.550 0.001 0.000 0.326 276 Y C 0.336 175.784 175.900 -0.754 0.000 1.164 276 Y CA -1.306 55.819 58.100 -1.624 0.000 1.234 276 Y CB 0.493 38.363 38.460 -0.984 0.000 1.219 276 Y HN -0.117 nan 8.280 nan 0.000 0.497 277 D N 2.489 122.602 120.400 -0.479 0.000 2.455 277 D HA 0.240 4.881 4.640 0.001 0.000 0.241 277 D C 1.098 177.438 176.300 0.067 0.000 1.138 277 D CA 1.833 55.795 54.000 -0.064 0.000 0.877 277 D CB 1.069 41.980 40.800 0.184 0.000 1.187 277 D HN 1.099 nan 8.370 nan 0.000 0.451 278 G N 2.396 111.196 108.800 -0.001 0.000 2.143 278 G HA2 -0.335 3.625 3.960 0.001 0.000 0.248 278 G HA3 -0.335 3.625 3.960 0.001 0.000 0.248 278 G C 0.469 175.359 174.900 -0.017 0.000 0.991 278 G CA 0.355 45.476 45.100 0.034 0.000 0.689 278 G HN 0.571 nan 8.290 nan 0.000 0.522 279 K N 0.789 121.026 120.400 -0.273 0.000 2.402 279 K HA 0.208 4.529 4.320 0.001 0.000 0.279 279 K C -0.559 175.927 176.600 -0.190 0.000 1.082 279 K CA 0.066 56.066 56.287 -0.479 0.000 1.080 279 K CB 0.173 32.127 32.500 -0.909 0.000 0.899 279 K HN 0.101 nan 8.250 nan 0.000 0.469 280 D N 4.440 124.806 120.400 -0.057 0.000 2.485 280 D HA 0.071 4.712 4.640 0.001 0.000 0.221 280 D C 0.458 176.746 176.300 -0.019 0.000 1.112 280 D CA -0.207 53.778 54.000 -0.024 0.000 0.911 280 D CB 1.010 41.819 40.800 0.015 0.000 1.019 280 D HN 0.566 nan 8.370 nan 0.000 0.516 281 E N 2.005 122.179 120.200 -0.044 0.000 2.171 281 E HA -0.189 4.161 4.350 0.001 0.000 0.197 281 E C 1.802 178.399 176.600 -0.005 0.000 0.997 281 E CA 1.397 57.779 56.400 -0.030 0.000 0.810 281 E CB 0.167 29.844 29.700 -0.039 0.000 0.738 281 E HN 0.583 nan 8.360 nan 0.000 0.467 282 A N 0.390 123.208 122.820 -0.004 0.000 1.930 282 A HA -0.032 4.288 4.320 0.001 0.000 0.217 282 A C 2.304 179.895 177.584 0.010 0.000 1.175 282 A CA 1.552 53.591 52.037 0.004 0.000 0.627 282 A CB -0.576 18.425 19.000 0.001 0.000 0.815 282 A HN 0.320 nan 8.150 nan 0.000 0.443 283 A N -0.252 122.576 122.820 0.013 0.000 2.014 283 A HA 0.050 4.370 4.320 0.001 0.000 0.218 283 A C 2.024 179.623 177.584 0.026 0.000 1.163 283 A CA 1.273 53.321 52.037 0.018 0.000 0.652 283 A CB -0.519 18.495 19.000 0.023 0.000 0.808 283 A HN 0.492 nan 8.150 nan 0.000 0.449 284 I N -1.031 119.561 120.570 0.037 0.000 2.286 284 I HA 0.110 4.280 4.170 0.001 0.000 0.245 284 I C 1.711 177.852 176.117 0.039 0.000 1.104 284 I CA 0.892 62.220 61.300 0.047 0.000 1.397 284 I CB -0.760 37.276 38.000 0.059 0.000 1.072 284 I HN 0.523 nan 8.210 nan 0.000 0.417 285 G N 1.209 110.029 108.800 0.033 0.000 2.593 285 G HA2 -0.187 3.773 3.960 0.001 0.000 0.237 285 G HA3 -0.187 3.773 3.960 0.001 0.000 0.237 285 G C -0.478 174.449 174.900 0.045 0.000 1.312 285 G CA -0.559 44.563 45.100 0.035 0.000 0.896 285 G HN 0.296 nan 8.290 nan 0.000 0.574 286 E N -0.082 120.150 120.200 0.053 0.000 2.156 286 E HA 0.462 4.813 4.350 0.001 0.000 0.279 286 E C 0.345 176.994 176.600 0.082 0.000 0.965 286 E CA -0.795 55.644 56.400 0.064 0.000 0.789 286 E CB 2.058 31.796 29.700 0.064 0.000 1.098 286 E HN 0.541 nan 8.360 nan 0.000 0.397 287 V N 2.925 122.895 119.914 0.094 0.000 2.557 287 V HA -0.115 4.005 4.120 0.001 0.000 0.301 287 V C 0.637 176.801 176.094 0.117 0.000 1.026 287 V CA 0.424 62.795 62.300 0.119 0.000 1.137 287 V CB 0.255 32.168 31.823 0.150 0.000 0.917 287 V HN 0.589 nan 8.190 nan 0.000 0.484 288 D N 4.011 124.488 120.400 0.129 0.000 2.338 288 D HA 0.040 4.681 4.640 0.001 0.000 0.255 288 D C 1.086 177.476 176.300 0.151 0.000 1.237 288 D CA 0.075 54.164 54.000 0.148 0.000 0.883 288 D CB 1.047 41.954 40.800 0.178 0.000 1.087 288 D HN 0.741 nan 8.370 nan 0.000 0.485 289 E N 3.178 123.461 120.200 0.138 0.000 2.153 289 E HA -0.207 4.143 4.350 0.001 0.000 0.194 289 E C 1.044 177.774 176.600 0.217 0.000 0.988 289 E CA 0.955 57.441 56.400 0.144 0.000 0.811 289 E CB 0.333 30.103 29.700 0.117 0.000 0.746 289 E HN 0.414 nan 8.360 nan 0.000 0.466 290 K N -0.088 120.418 120.400 0.177 0.000 2.211 290 K HA -0.091 4.230 4.320 0.001 0.000 0.203 290 K C 1.921 178.672 176.600 0.252 0.000 1.050 290 K CA 0.839 57.209 56.287 0.139 0.000 0.945 290 K CB 0.202 32.691 32.500 -0.018 0.000 0.732 290 K HN 0.204 nan 8.250 nan 0.000 0.451 291 I N 0.058 120.800 120.570 0.288 0.000 2.729 291 I HA 0.036 4.206 4.170 0.001 0.000 0.256 291 I C 0.864 177.162 176.117 0.301 0.000 1.115 291 I CA 0.350 61.831 61.300 0.301 0.000 1.446 291 I CB -0.252 37.893 38.000 0.242 0.000 1.176 291 I HN 0.089 nan 8.210 nan 0.000 0.446 292 L N 1.801 123.102 121.223 0.130 0.000 2.272 292 L HA 0.577 4.918 4.340 0.001 0.000 0.289 292 L C 0.090 176.650 176.870 -0.516 0.000 1.032 292 L CA -0.085 54.703 54.840 -0.087 0.000 0.810 292 L CB 1.181 43.252 42.059 0.020 0.000 1.205 292 L HN 0.117 nan 8.230 nan 0.000 0.422 293 G N 2.263 110.327 108.800 -1.226 0.000 3.075 293 G HA2 0.475 4.436 3.960 0.001 0.000 0.253 293 G HA3 0.475 4.436 3.960 0.001 0.000 0.253 293 G C -1.410 173.117 174.900 -0.620 0.000 1.353 293 G CA -0.422 43.724 45.100 -1.590 0.000 1.051 293 G HN 0.477 nan 8.290 nan 0.000 0.553 294 S N -1.271 114.212 115.700 -0.362 0.000 2.532 294 S HA 0.597 5.067 4.470 0.001 0.000 0.299 294 S C 0.751 175.254 174.600 -0.161 0.000 1.105 294 S CA 0.843 58.968 58.200 -0.124 0.000 1.018 294 S CB 0.543 63.742 63.200 -0.002 0.000 1.021 294 S HN 2.296 nan 8.310 nan 0.000 0.483 295 G N 5.900 114.579 108.800 -0.202 0.000 2.602 295 G HA2 -0.238 3.722 3.960 0.001 0.000 0.317 295 G HA3 -0.238 3.722 3.960 0.001 0.000 0.317 295 G C -2.403 172.372 174.900 -0.208 0.000 1.327 295 G CA 0.053 44.931 45.100 -0.369 0.000 0.971 295 G HN 0.693 nan 8.290 nan 0.000 0.540 296 P HA 0.312 nan 4.420 nan 0.000 0.272 296 P C 1.179 178.453 177.300 -0.044 0.000 1.254 296 P CA 1.581 64.608 63.100 -0.121 0.000 0.795 296 P CB -0.085 31.550 31.700 -0.109 0.000 1.022 297 G N -0.616 108.174 108.800 -0.016 0.000 2.257 297 G HA2 -0.370 3.590 3.960 0.001 0.000 0.267 297 G HA3 -0.370 3.590 3.960 0.001 0.000 0.267 297 G C 0.707 175.655 174.900 0.081 0.000 0.984 297 G CA 0.522 45.633 45.100 0.019 0.000 0.626 297 G HN 0.531 nan 8.290 nan 0.000 0.540 298 F N 0.648 120.564 119.950 -0.056 0.000 2.374 298 F HA 0.528 5.055 4.527 0.001 0.000 0.291 298 F C 1.583 177.372 175.800 -0.019 0.000 1.084 298 F CA 0.224 58.207 58.000 -0.028 0.000 1.413 298 F CB 0.087 39.079 39.000 -0.013 0.000 1.099 298 F HN 0.145 nan 8.300 nan 0.000 0.534 299 L N 0.000 121.203 121.223 -0.034 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 299 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502