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 1pwh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAAQESLHVK TPLRDSMALS KVAGTSVFLK MDSSQPSGSF KIRGIGHLCK DATA SEQUENCE MKAKQGCKHF VCSSAGNAGM ATAYAARRLG LPATIVVPST TPALTIERLK DATA SEQUENCE NEGATVEVVG EMLDEAIQLA KALEKNNPGW VYISPFDDPL IWEGHTSLVK DATA SEQUENCE ELKETLSAKP GAIVLSVGGG GLLCGVVQGL REVGWEDVPI IAMETFGAHS DATA SEQUENCE FHAAVKEGKL VTLPKITSVA KALGVNTVGA QTLKLFYEHP IFSEVISDQE DATA SEQUENCE AVTAIEKFVD DEKILVEPAC GAALAAVYSG VVCRLQAEAR LQTPLASLVV DATA SEQUENCE IVCGGSNISL AQLQALKAQL GLNELLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N -0.350 122.470 122.820 -0.001 0.000 2.435 2 A HA 0.927 5.247 4.320 0.001 0.000 0.296 2 A C 1.094 178.674 177.584 -0.007 0.000 1.147 2 A CA 0.196 52.231 52.037 -0.004 0.000 0.775 2 A CB 0.543 19.541 19.000 -0.004 0.000 1.340 2 A HN 0.600 nan 8.150 nan 0.000 0.427 3 A N -0.522 122.293 122.820 -0.009 0.000 1.997 3 A HA -0.168 4.152 4.320 0.001 0.000 0.221 3 A C 1.156 178.731 177.584 -0.014 0.000 1.172 3 A CA 2.096 54.125 52.037 -0.013 0.000 0.645 3 A CB -0.625 18.369 19.000 -0.011 0.000 0.813 3 A HN 0.737 nan 8.150 nan 0.000 0.454 4 Q N -0.478 119.315 119.800 -0.012 0.000 2.516 4 Q HA 0.238 4.579 4.340 0.001 0.000 0.245 4 Q C 0.774 176.770 176.000 -0.007 0.000 0.958 4 Q CA 0.629 56.424 55.803 -0.012 0.000 0.959 4 Q CB 0.116 28.846 28.738 -0.012 0.000 1.403 4 Q HN 0.705 nan 8.270 nan 0.000 0.405 5 E N -1.019 119.177 120.200 -0.006 0.000 2.357 5 E HA 0.251 4.602 4.350 0.001 0.000 0.202 5 E C -0.329 176.282 176.600 0.018 0.000 0.855 5 E CA 0.311 56.715 56.400 0.007 0.000 1.048 5 E CB 0.859 30.563 29.700 0.006 0.000 1.037 5 E HN 0.092 nan 8.360 nan 0.000 0.499 6 S N -0.270 115.420 115.700 -0.018 0.000 2.536 6 S HA 0.395 4.865 4.470 0.001 0.000 0.287 6 S C 0.444 175.020 174.600 -0.039 0.000 1.101 6 S CA -0.572 57.611 58.200 -0.028 0.000 0.950 6 S CB 1.399 64.496 63.200 -0.172 0.000 1.056 6 S HN 0.143 nan 8.310 nan 0.000 0.481 7 L N 2.171 123.428 121.223 0.057 0.000 2.270 7 L HA 0.063 4.404 4.340 0.001 0.000 0.210 7 L C 1.361 178.337 176.870 0.177 0.000 1.104 7 L CA 0.642 55.555 54.840 0.122 0.000 0.804 7 L CB -0.237 41.902 42.059 0.133 0.000 0.937 7 L HN 0.730 nan 8.230 nan 0.000 0.450 8 H N -0.213 118.919 119.070 0.104 0.000 2.505 8 H HA 0.528 5.085 4.556 0.001 0.000 0.358 8 H C -0.439 174.923 175.328 0.058 0.000 1.304 8 H CA -0.475 55.618 56.048 0.074 0.000 1.393 8 H CB 1.404 31.209 29.762 0.072 0.000 1.591 8 H HN -0.111 nan 8.280 nan 0.000 0.595 9 V N -1.853 118.093 119.914 0.053 0.000 3.040 9 V HA 0.444 4.564 4.120 0.001 0.000 0.312 9 V C -0.466 175.694 176.094 0.108 0.000 1.115 9 V CA -1.391 60.898 62.300 -0.018 0.000 0.998 9 V CB 1.928 33.749 31.823 -0.003 0.000 1.042 9 V HN 0.750 nan 8.190 nan 0.000 0.433 10 K N 2.718 123.156 120.400 0.064 0.000 2.383 10 K HA 0.424 4.745 4.320 0.001 0.000 0.286 10 K C 0.279 176.920 176.600 0.069 0.000 1.051 10 K CA 0.189 56.531 56.287 0.092 0.000 0.974 10 K CB 0.769 33.304 32.500 0.058 0.000 0.968 10 K HN 1.014 nan 8.250 nan 0.000 0.475 11 T N 0.855 115.456 114.554 0.079 0.000 2.943 11 T HA 0.398 4.748 4.350 0.001 0.000 0.284 11 T C -2.424 172.305 174.700 0.047 0.000 1.015 11 T CA -2.405 59.731 62.100 0.060 0.000 1.042 11 T CB 1.311 70.221 68.868 0.070 0.000 1.055 11 T HN 0.189 nan 8.240 nan 0.000 0.500 12 P HA 0.274 nan 4.420 nan 0.000 0.269 12 P C -1.011 176.304 177.300 0.025 0.000 1.215 12 P CA -0.581 62.531 63.100 0.020 0.000 0.780 12 P CB 0.282 31.989 31.700 0.011 0.000 0.898 13 L N 2.833 124.056 121.223 -0.001 0.000 2.408 13 L HA 0.363 4.703 4.340 0.001 0.000 0.257 13 L C 0.082 176.900 176.870 -0.086 0.000 1.053 13 L CA -0.524 54.313 54.840 -0.005 0.000 0.922 13 L CB 0.007 42.068 42.059 0.004 0.000 1.261 13 L HN 0.189 nan 8.230 nan 0.000 0.458 14 R N 2.036 122.513 120.500 -0.038 0.000 2.438 14 R HA 0.189 4.529 4.340 0.001 0.000 0.287 14 R C -0.594 175.647 176.300 -0.098 0.000 1.077 14 R CA -0.392 55.668 56.100 -0.067 0.000 1.034 14 R CB 0.669 30.970 30.300 0.002 0.000 0.993 14 R HN 0.562 nan 8.270 nan 0.000 0.459 15 D N 2.345 122.634 120.400 -0.185 0.000 2.339 15 D HA 0.017 4.657 4.640 0.001 0.000 0.241 15 D C -1.107 175.217 176.300 0.040 0.000 1.183 15 D CA 0.224 54.150 54.000 -0.124 0.000 0.859 15 D CB 1.196 41.864 40.800 -0.220 0.000 1.067 15 D HN 0.387 nan 8.370 nan 0.000 0.484 16 S N 4.135 119.915 115.700 0.133 0.000 2.411 16 S HA 0.181 4.652 4.470 0.001 0.000 0.294 16 S C 1.197 175.846 174.600 0.082 0.000 1.115 16 S CA -0.689 57.567 58.200 0.093 0.000 1.071 16 S CB 0.482 63.750 63.200 0.113 0.000 0.967 16 S HN 0.446 nan 8.310 nan 0.000 0.488 17 M N 5.076 124.707 119.600 0.052 0.000 2.254 17 M HA 0.157 4.638 4.480 0.001 0.000 0.265 17 M C 2.064 178.388 176.300 0.040 0.000 1.066 17 M CA 1.394 56.720 55.300 0.043 0.000 1.123 17 M CB -1.090 31.526 32.600 0.027 0.000 1.388 17 M HN 0.818 nan 8.290 nan 0.000 0.425 18 A N -0.387 122.459 122.820 0.043 0.000 1.841 18 A HA -0.117 4.204 4.320 0.001 0.000 0.214 18 A C 1.963 179.585 177.584 0.063 0.000 1.195 18 A CA 1.530 53.602 52.037 0.058 0.000 0.611 18 A CB -0.952 18.089 19.000 0.068 0.000 0.835 18 A HN 0.393 nan 8.150 nan 0.000 0.443 19 L N 0.195 121.449 121.223 0.051 0.000 2.275 19 L HA -0.044 4.296 4.340 0.001 0.000 0.215 19 L C 2.610 179.462 176.870 -0.029 0.000 1.119 19 L CA 1.605 56.432 54.840 -0.022 0.000 0.790 19 L CB -0.403 41.615 42.059 -0.069 0.000 0.919 19 L HN 0.275 nan 8.230 nan 0.000 0.443 20 S N -0.889 114.815 115.700 0.006 0.000 2.402 20 S HA -0.160 4.310 4.470 0.001 0.000 0.229 20 S C 2.005 176.601 174.600 -0.007 0.000 1.021 20 S CA 0.912 59.110 58.200 -0.004 0.000 0.974 20 S CB -0.076 63.140 63.200 0.026 0.000 0.800 20 S HN 0.367 nan 8.310 nan 0.000 0.484 21 K N 1.048 121.454 120.400 0.010 0.000 2.062 21 K HA -0.021 4.299 4.320 0.001 0.000 0.205 21 K C 1.857 178.463 176.600 0.010 0.000 1.051 21 K CA 1.037 57.331 56.287 0.013 0.000 0.941 21 K CB -0.106 32.410 32.500 0.026 0.000 0.719 21 K HN 0.159 nan 8.250 nan 0.000 0.440 22 V N 0.915 120.839 119.914 0.016 0.000 2.427 22 V HA -0.165 3.956 4.120 0.001 0.000 0.248 22 V C 2.194 178.277 176.094 -0.018 0.000 1.051 22 V CA 1.919 64.230 62.300 0.019 0.000 1.048 22 V CB -0.334 31.517 31.823 0.048 0.000 0.666 22 V HN 0.413 nan 8.190 nan 0.000 0.456 23 A N -0.658 122.134 122.820 -0.047 0.000 2.123 23 A HA 0.365 4.686 4.320 0.001 0.000 0.214 23 A C 2.100 179.650 177.584 -0.057 0.000 1.152 23 A CA 1.090 53.087 52.037 -0.067 0.000 0.728 23 A CB -0.425 18.519 19.000 -0.095 0.000 0.814 23 A HN 1.151 nan 8.150 nan 0.000 0.464 24 G N -1.330 107.445 108.800 -0.041 0.000 2.168 24 G HA2 -0.180 3.781 3.960 0.001 0.000 0.263 24 G HA3 -0.180 3.781 3.960 0.001 0.000 0.263 24 G C 0.447 175.317 174.900 -0.049 0.000 0.977 24 G CA 1.378 46.455 45.100 -0.038 0.000 0.659 24 G HN 1.807 nan 8.290 nan 0.000 0.533 25 T N -1.930 112.586 114.554 -0.062 0.000 2.889 25 T HA 0.613 4.963 4.350 0.001 0.000 0.315 25 T C 0.090 174.734 174.700 -0.094 0.000 1.291 25 T CA 0.889 62.940 62.100 -0.081 0.000 1.028 25 T CB 1.366 70.173 68.868 -0.103 0.000 1.235 25 T HN 1.401 nan 8.240 nan 0.000 0.491 26 S N 1.833 117.465 115.700 -0.113 0.000 2.626 26 S HA 0.360 4.830 4.470 0.001 0.000 0.303 26 S C -0.242 174.220 174.600 -0.230 0.000 1.256 26 S CA -0.187 57.931 58.200 -0.136 0.000 1.069 26 S CB -0.718 62.367 63.200 -0.192 0.000 0.807 26 S HN 0.682 nan 8.310 nan 0.000 0.500 27 V N 7.483 127.342 119.914 -0.091 0.000 2.531 27 V HA 0.501 4.622 4.120 0.001 0.000 0.301 27 V C -0.415 175.821 176.094 0.236 0.000 1.034 27 V CA -0.682 61.583 62.300 -0.058 0.000 0.865 27 V CB 1.221 33.027 31.823 -0.029 0.000 0.995 27 V HN 0.869 nan 8.190 nan 0.000 0.424 28 F N 4.532 124.471 119.950 -0.018 0.000 2.492 28 F HA 0.666 5.194 4.527 0.001 0.000 0.327 28 F C -0.170 175.637 175.800 0.012 0.000 1.079 28 F CA -1.145 56.857 58.000 0.003 0.000 0.967 28 F CB 2.009 41.011 39.000 0.003 0.000 1.169 28 F HN 0.195 nan 8.300 nan 0.000 0.472 29 L N 2.616 123.974 121.223 0.225 0.000 2.341 29 L HA 0.425 4.765 4.340 0.001 0.000 0.278 29 L C -0.547 176.396 176.870 0.122 0.000 1.005 29 L CA -1.022 53.911 54.840 0.155 0.000 0.818 29 L CB 1.873 44.052 42.059 0.201 0.000 1.259 29 L HN 0.389 nan 8.230 nan 0.000 0.418 30 K N 4.052 124.507 120.400 0.092 0.000 2.257 30 K HA 0.317 4.637 4.320 0.001 0.000 0.270 30 K C -0.122 176.523 176.600 0.075 0.000 1.098 30 K CA -0.331 56.001 56.287 0.076 0.000 0.943 30 K CB 0.449 32.984 32.500 0.058 0.000 1.316 30 K HN 0.397 nan 8.250 nan 0.000 0.447 31 M N 3.513 123.165 119.600 0.086 0.000 3.584 31 M HA -0.012 4.468 4.480 0.001 0.000 0.190 31 M C -0.239 176.112 176.300 0.085 0.000 1.679 31 M CA 0.413 55.772 55.300 0.097 0.000 1.744 31 M CB -0.912 31.738 32.600 0.084 0.000 1.228 31 M HN 0.438 nan 8.290 nan 0.000 0.532 32 D N 0.094 120.547 120.400 0.087 0.000 2.363 32 D HA -0.023 4.617 4.640 0.001 0.000 0.226 32 D C 1.648 178.007 176.300 0.098 0.000 1.020 32 D CA 0.463 54.524 54.000 0.102 0.000 0.892 32 D CB 0.328 41.211 40.800 0.139 0.000 0.900 32 D HN 0.504 nan 8.370 nan 0.000 0.531 33 S N -1.557 114.200 115.700 0.094 0.000 2.515 33 S HA -0.013 4.458 4.470 0.001 0.000 0.231 33 S C 1.838 176.469 174.600 0.051 0.000 0.987 33 S CA 0.284 58.534 58.200 0.083 0.000 0.936 33 S CB 0.142 63.411 63.200 0.115 0.000 0.766 33 S HN -0.059 nan 8.310 nan 0.000 0.528 34 S N 1.188 116.917 115.700 0.048 0.000 2.528 34 S HA 0.151 4.622 4.470 0.001 0.000 0.219 34 S C 0.878 175.476 174.600 -0.002 0.000 0.985 34 S CA -0.061 58.152 58.200 0.023 0.000 0.914 34 S CB -0.135 63.084 63.200 0.030 0.000 0.776 34 S HN 0.517 nan 8.310 nan 0.000 0.526 35 Q N 1.234 121.037 119.800 0.004 0.000 2.539 35 Q HA 0.036 4.376 4.340 0.001 0.000 0.268 35 Q C -1.558 174.367 176.000 -0.125 0.000 1.109 35 Q CA -0.710 55.077 55.803 -0.027 0.000 0.968 35 Q CB -0.559 28.180 28.738 0.002 0.000 1.309 35 Q HN 0.075 nan 8.270 nan 0.000 0.497 36 P HA -0.166 nan 4.420 nan 0.000 0.215 36 P C 1.110 178.056 177.300 -0.591 0.000 1.157 36 P CA 2.025 64.806 63.100 -0.531 0.000 0.874 36 P CB 0.120 31.284 31.700 -0.893 0.000 0.790 37 S N -2.791 112.638 115.700 -0.452 0.000 2.575 37 S HA 0.329 4.800 4.470 0.001 0.000 0.215 37 S C 1.535 176.050 174.600 -0.141 0.000 0.966 37 S CA 0.424 58.462 58.200 -0.270 0.000 0.911 37 S CB -0.670 62.442 63.200 -0.148 0.000 0.780 37 S HN 0.304 nan 8.310 nan 0.000 0.514 38 G N 0.622 109.350 108.800 -0.121 0.000 2.176 38 G HA2 -0.169 3.792 3.960 0.001 0.000 0.232 38 G HA3 -0.169 3.792 3.960 0.001 0.000 0.232 38 G C 0.077 174.965 174.900 -0.021 0.000 0.986 38 G CA 0.128 45.195 45.100 -0.055 0.000 0.643 38 G HN 1.679 nan 8.290 nan 0.000 0.522 39 S N -1.170 114.507 115.700 -0.039 0.000 2.615 39 S HA 0.633 5.104 4.470 0.001 0.000 0.269 39 S C 0.702 175.285 174.600 -0.028 0.000 1.161 39 S CA -0.005 58.193 58.200 -0.004 0.000 0.817 39 S CB 0.594 63.757 63.200 -0.061 0.000 1.131 39 S HN 1.388 nan 8.310 nan 0.000 0.467 40 F N 0.818 120.748 119.950 -0.033 0.000 2.307 40 F HA 0.164 4.692 4.527 0.001 0.000 0.301 40 F C 1.879 177.668 175.800 -0.018 0.000 1.076 40 F CA 0.781 58.751 58.000 -0.050 0.000 1.383 40 F CB -0.516 38.413 39.000 -0.117 0.000 1.055 40 F HN 0.406 nan 8.300 nan 0.000 0.526 41 K N 1.217 121.036 120.400 -0.967 0.000 2.173 41 K HA -0.229 4.092 4.320 0.001 0.000 0.207 41 K C 2.013 178.513 176.600 -0.166 0.000 1.046 41 K CA 1.498 57.395 56.287 -0.651 0.000 0.929 41 K CB -0.969 31.239 32.500 -0.488 0.000 0.720 41 K HN 0.463 nan 8.250 nan 0.000 0.453 42 I N 1.437 121.952 120.570 -0.092 0.000 2.567 42 I HA -0.234 3.937 4.170 0.001 0.000 0.257 42 I C 2.043 178.214 176.117 0.090 0.000 1.184 42 I CA 1.086 62.401 61.300 0.025 0.000 1.451 42 I CB -0.056 37.975 38.000 0.052 0.000 1.089 42 I HN 0.080 nan 8.210 nan 0.000 0.441 43 R N -0.147 120.397 120.500 0.075 0.000 2.092 43 R HA -0.089 4.251 4.340 0.001 0.000 0.226 43 R C 2.309 178.627 176.300 0.030 0.000 1.140 43 R CA 1.623 57.701 56.100 -0.036 0.000 0.910 43 R CB -1.374 28.919 30.300 -0.012 0.000 0.822 43 R HN 0.459 nan 8.270 nan 0.000 0.433 44 G N 1.178 110.034 108.800 0.093 0.000 2.402 44 G HA2 -0.165 3.796 3.960 0.001 0.000 0.216 44 G HA3 -0.165 3.796 3.960 0.001 0.000 0.216 44 G C 1.414 176.229 174.900 -0.141 0.000 1.162 44 G CA 0.338 45.251 45.100 -0.311 0.000 0.777 44 G HN 0.069 nan 8.290 nan 0.000 0.539 45 I N 1.900 122.429 120.570 -0.068 0.000 2.252 45 I HA -0.061 4.110 4.170 0.001 0.000 0.245 45 I C 3.005 179.074 176.117 -0.080 0.000 1.102 45 I CA 1.320 62.568 61.300 -0.088 0.000 1.385 45 I CB -1.487 36.459 38.000 -0.090 0.000 1.064 45 I HN 0.230 nan 8.210 nan 0.000 0.414 46 G N -0.417 108.376 108.800 -0.011 0.000 2.432 46 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 46 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 46 G C 1.689 176.611 174.900 0.036 0.000 1.135 46 G CA 0.596 45.702 45.100 0.011 0.000 0.767 46 G HN 0.444 nan 8.290 nan 0.000 0.550 47 H N -0.047 119.002 119.070 -0.035 0.000 2.363 47 H HA 0.123 4.679 4.556 0.001 0.000 0.301 47 H C 2.425 177.717 175.328 -0.059 0.000 1.074 47 H CA 0.934 56.963 56.048 -0.032 0.000 1.354 47 H CB 0.023 29.759 29.762 -0.043 0.000 1.397 47 H HN 0.271 nan 8.280 nan 0.000 0.516 48 L N 0.205 121.381 121.223 -0.078 0.000 2.046 48 L HA -0.212 4.128 4.340 0.001 0.000 0.208 48 L C 2.636 179.452 176.870 -0.091 0.000 1.077 48 L CA 1.383 56.147 54.840 -0.126 0.000 0.747 48 L CB -0.473 41.512 42.059 -0.124 0.000 0.896 48 L HN 0.415 nan 8.230 nan 0.000 0.432 49 C N -0.142 119.091 119.300 -0.112 0.000 2.436 49 C HA -0.178 4.282 4.460 0.001 0.000 0.277 49 C C 2.723 177.733 174.990 0.033 0.000 1.241 49 C CA 1.126 60.087 59.018 -0.094 0.000 1.721 49 C CB -0.675 26.731 27.740 -0.557 0.000 2.043 49 C HN 0.489 nan 8.230 nan 0.000 0.472 50 K N 0.608 120.970 120.400 -0.064 0.000 2.089 50 K HA -0.212 4.108 4.320 0.001 0.000 0.210 50 K C 1.889 178.451 176.600 -0.064 0.000 1.048 50 K CA 1.869 58.128 56.287 -0.047 0.000 0.926 50 K CB -0.453 32.010 32.500 -0.061 0.000 0.714 50 K HN 0.332 nan 8.250 nan 0.000 0.448 51 M N 0.264 119.774 119.600 -0.150 0.000 2.077 51 M HA -0.056 4.425 4.480 0.001 0.000 0.261 51 M C 1.745 178.006 176.300 -0.064 0.000 1.070 51 M CA 1.729 56.934 55.300 -0.158 0.000 1.125 51 M CB -0.207 32.234 32.600 -0.264 0.000 1.339 51 M HN -0.076 nan 8.290 nan 0.000 0.409 52 K N -0.079 120.312 120.400 -0.015 0.000 2.209 52 K HA 0.024 4.344 4.320 0.001 0.000 0.204 52 K C 1.765 178.363 176.600 -0.002 0.000 1.048 52 K CA 1.364 57.660 56.287 0.015 0.000 0.940 52 K CB -0.611 31.943 32.500 0.090 0.000 0.729 52 K HN 0.447 nan 8.250 nan 0.000 0.451 53 A N 0.537 123.394 122.820 0.062 0.000 1.898 53 A HA -0.077 4.244 4.320 0.001 0.000 0.214 53 A C 1.566 179.138 177.584 -0.019 0.000 1.183 53 A CA 1.102 53.156 52.037 0.028 0.000 0.622 53 A CB -0.157 18.930 19.000 0.144 0.000 0.824 53 A HN 0.033 nan 8.150 nan 0.000 0.444 54 K N -0.004 120.386 120.400 -0.017 0.000 2.504 54 K HA -0.079 4.241 4.320 0.001 0.000 0.195 54 K C 1.658 178.238 176.600 -0.033 0.000 1.036 54 K CA 0.994 57.265 56.287 -0.027 0.000 0.984 54 K CB -0.078 32.403 32.500 -0.032 0.000 0.788 54 K HN 0.779 nan 8.250 nan 0.000 0.488 55 Q N -0.469 119.308 119.800 -0.038 0.000 2.356 55 Q HA 0.017 4.357 4.340 0.001 0.000 0.205 55 Q C 0.494 176.468 176.000 -0.044 0.000 0.901 55 Q CA 0.737 56.516 55.803 -0.039 0.000 0.938 55 Q CB 0.526 29.240 28.738 -0.040 0.000 1.081 55 Q HN 0.342 nan 8.270 nan 0.000 0.517 56 G N 0.676 109.443 108.800 -0.056 0.000 2.201 56 G HA2 -0.283 3.678 3.960 0.001 0.000 0.212 56 G HA3 -0.283 3.678 3.960 0.001 0.000 0.212 56 G C 0.311 175.156 174.900 -0.090 0.000 0.994 56 G CA -0.104 44.960 45.100 -0.060 0.000 0.644 56 G HN 0.584 nan 8.290 nan 0.000 0.508 57 C N 0.293 119.510 119.300 -0.138 0.000 2.641 57 C HA 0.666 5.127 4.460 0.001 0.000 0.412 57 C C 1.318 176.145 174.990 -0.270 0.000 1.312 57 C CA 0.163 59.050 59.018 -0.219 0.000 1.838 57 C CB 0.997 28.516 27.740 -0.367 0.000 2.682 57 C HN 0.287 nan 8.230 nan 0.000 0.627 58 K N 0.631 120.895 120.400 -0.227 0.000 2.447 58 K HA 0.244 4.564 4.320 0.001 0.000 0.205 58 K C -0.277 176.164 176.600 -0.265 0.000 1.059 58 K CA 0.303 56.476 56.287 -0.191 0.000 1.065 58 K CB -0.202 32.274 32.500 -0.039 0.000 0.885 58 K HN 0.999 nan 8.250 nan 0.000 0.545 59 H N -1.106 117.597 119.070 -0.612 0.000 3.156 59 H HA 0.235 4.791 4.556 0.001 0.000 0.319 59 H C -1.551 173.278 175.328 -0.833 0.000 1.067 59 H CA -0.555 55.005 56.048 -0.813 0.000 1.417 59 H CB 0.660 29.617 29.762 -1.343 0.000 2.050 59 H HN -0.182 nan 8.280 nan 0.000 0.473 60 F N 4.107 123.925 119.950 -0.220 0.000 2.399 60 F HA 0.531 5.058 4.527 0.001 0.000 0.334 60 F C -0.189 175.553 175.800 -0.096 0.000 1.097 60 F CA -0.734 57.182 58.000 -0.139 0.000 1.076 60 F CB 1.554 40.465 39.000 -0.148 0.000 1.162 60 F HN 0.156 nan 8.300 nan 0.000 0.495 61 V N 1.883 121.890 119.914 0.155 0.000 2.531 61 V HA 0.507 4.628 4.120 0.001 0.000 0.301 61 V C -0.907 175.240 176.094 0.089 0.000 1.034 61 V CA -0.888 61.504 62.300 0.153 0.000 0.865 61 V CB 1.633 33.638 31.823 0.303 0.000 0.995 61 V HN 0.939 nan 8.190 nan 0.000 0.424 62 C N 4.522 123.858 119.300 0.061 0.000 2.551 62 C HA 0.735 5.195 4.460 0.001 0.000 0.332 62 C C 0.327 175.352 174.990 0.059 0.000 1.139 62 C CA -0.234 58.765 59.018 -0.032 0.000 1.328 62 C CB 1.021 28.715 27.740 -0.076 0.000 1.903 62 C HN 1.067 nan 8.230 nan 0.000 0.459 63 S N 4.452 120.217 115.700 0.110 0.000 2.452 63 S HA 0.718 5.188 4.470 0.001 0.000 0.284 63 S C -0.325 174.337 174.600 0.103 0.000 1.171 63 S CA -0.323 57.968 58.200 0.152 0.000 1.064 63 S CB 1.351 64.698 63.200 0.245 0.000 0.967 63 S HN 1.211 nan 8.310 nan 0.000 0.484 64 S N 1.496 117.244 115.700 0.081 0.000 2.596 64 S HA 0.686 5.156 4.470 0.001 0.000 0.270 64 S C 0.177 174.813 174.600 0.060 0.000 1.155 64 S CA -0.213 58.026 58.200 0.066 0.000 0.827 64 S CB 1.125 64.345 63.200 0.033 0.000 1.130 64 S HN 1.171 nan 8.310 nan 0.000 0.467 65 A N 0.766 123.619 122.820 0.055 0.000 2.275 65 A HA 0.604 4.924 4.320 0.001 0.000 0.212 65 A C 1.335 178.939 177.584 0.034 0.000 1.201 65 A CA 0.954 53.019 52.037 0.046 0.000 0.843 65 A CB -0.962 18.066 19.000 0.046 0.000 0.873 65 A HN 1.969 nan 8.150 nan 0.000 0.492 66 G N -0.484 108.332 108.800 0.026 0.000 3.033 66 G HA2 -0.214 3.746 3.960 0.001 0.000 0.196 66 G HA3 -0.214 3.746 3.960 0.001 0.000 0.196 66 G C 0.975 175.873 174.900 -0.002 0.000 1.078 66 G CA 0.323 45.432 45.100 0.015 0.000 0.805 66 G HN 0.293 nan 8.290 nan 0.000 0.472 67 N N 1.396 120.088 118.700 -0.012 0.000 2.251 67 N HA 0.119 4.859 4.740 0.001 0.000 0.181 67 N C 2.490 177.952 175.510 -0.081 0.000 1.019 67 N CA 1.470 54.490 53.050 -0.049 0.000 0.862 67 N CB -0.254 38.197 38.487 -0.060 0.000 0.992 67 N HN 0.559 nan 8.380 nan 0.000 0.429 68 A N 0.918 123.699 122.820 -0.065 0.000 1.969 68 A HA 0.048 4.369 4.320 0.001 0.000 0.218 68 A C 2.305 179.850 177.584 -0.066 0.000 1.169 68 A CA 1.727 53.719 52.037 -0.074 0.000 0.635 68 A CB -0.978 18.006 19.000 -0.027 0.000 0.810 68 A HN 0.347 nan 8.150 nan 0.000 0.445 69 G N -1.250 107.527 108.800 -0.038 0.000 2.421 69 G HA2 -0.118 3.842 3.960 0.001 0.000 0.217 69 G HA3 -0.118 3.842 3.960 0.001 0.000 0.217 69 G C 1.489 176.370 174.900 -0.031 0.000 1.143 69 G CA 1.014 46.096 45.100 -0.030 0.000 0.784 69 G HN 0.322 nan 8.290 nan 0.000 0.541 70 M N 1.044 120.627 119.600 -0.028 0.000 2.156 70 M HA 0.125 4.605 4.480 0.001 0.000 0.264 70 M C 3.009 179.306 176.300 -0.004 0.000 1.067 70 M CA 1.219 56.510 55.300 -0.015 0.000 1.131 70 M CB -0.969 31.617 32.600 -0.024 0.000 1.368 70 M HN 0.310 nan 8.290 nan 0.000 0.416 71 A N -0.417 122.381 122.820 -0.037 0.000 1.933 71 A HA -0.142 4.179 4.320 0.001 0.000 0.218 71 A C 2.295 179.855 177.584 -0.041 0.000 1.175 71 A CA 2.234 54.260 52.037 -0.018 0.000 0.628 71 A CB -1.050 17.907 19.000 -0.072 0.000 0.814 71 A HN 0.463 nan 8.150 nan 0.000 0.444 72 T N -0.053 114.434 114.554 -0.111 0.000 2.777 72 T HA 0.051 4.402 4.350 0.001 0.000 0.266 72 T C 2.228 176.802 174.700 -0.210 0.000 1.040 72 T CA 1.432 63.398 62.100 -0.223 0.000 1.141 72 T CB -0.364 68.388 68.868 -0.195 0.000 0.868 72 T HN 0.579 nan 8.240 nan 0.000 0.444 73 A N 0.302 123.065 122.820 -0.095 0.000 1.930 73 A HA -0.071 4.250 4.320 0.001 0.000 0.217 73 A C 2.079 179.629 177.584 -0.056 0.000 1.175 73 A CA 1.404 53.400 52.037 -0.068 0.000 0.627 73 A CB -0.866 18.123 19.000 -0.017 0.000 0.815 73 A HN 0.619 nan 8.150 nan 0.000 0.443 74 Y N 0.507 120.737 120.300 -0.117 0.000 2.220 74 Y HA 0.045 4.595 4.550 0.001 0.000 0.291 74 Y C 2.554 178.381 175.900 -0.121 0.000 1.129 74 Y CA 0.970 59.012 58.100 -0.097 0.000 1.161 74 Y CB -0.512 37.903 38.460 -0.075 0.000 0.997 74 Y HN 0.285 nan 8.280 nan 0.000 0.522 75 A N 0.763 123.415 122.820 -0.280 0.000 1.902 75 A HA -0.095 4.225 4.320 0.001 0.000 0.217 75 A C 2.441 179.789 177.584 -0.393 0.000 1.181 75 A CA 1.870 53.675 52.037 -0.387 0.000 0.623 75 A CB -1.513 17.274 19.000 -0.355 0.000 0.818 75 A HN 0.610 nan 8.150 nan 0.000 0.443 76 A N -0.215 122.384 122.820 -0.368 0.000 1.865 76 A HA -0.219 4.102 4.320 0.001 0.000 0.217 76 A C 2.255 179.746 177.584 -0.155 0.000 1.191 76 A CA 1.963 53.888 52.037 -0.187 0.000 0.623 76 A CB -0.584 18.349 19.000 -0.111 0.000 0.826 76 A HN 0.548 nan 8.150 nan 0.000 0.444 77 R N -0.947 119.432 120.500 -0.201 0.000 2.096 77 R HA -0.157 4.184 4.340 0.001 0.000 0.240 77 R C 2.440 178.615 176.300 -0.208 0.000 1.139 77 R CA 1.595 57.589 56.100 -0.177 0.000 0.952 77 R CB -0.214 29.990 30.300 -0.161 0.000 0.854 77 R HN 0.375 nan 8.270 nan 0.000 0.436 78 R N 0.312 120.607 120.500 -0.342 0.000 2.096 78 R HA -0.103 4.237 4.340 0.001 0.000 0.235 78 R C 2.022 178.218 176.300 -0.173 0.000 1.127 78 R CA 1.095 57.016 56.100 -0.299 0.000 0.968 78 R CB -0.371 29.654 30.300 -0.458 0.000 0.861 78 R HN 0.349 nan 8.270 nan 0.000 0.440 79 L N 0.008 121.144 121.223 -0.145 0.000 2.612 79 L HA 0.178 4.519 4.340 0.001 0.000 0.230 79 L C 0.821 177.667 176.870 -0.041 0.000 1.140 79 L CA 0.236 55.039 54.840 -0.062 0.000 0.896 79 L CB -0.085 41.976 42.059 0.002 0.000 1.065 79 L HN 0.301 nan 8.230 nan 0.000 0.447 80 G N 1.163 109.923 108.800 -0.067 0.000 2.305 80 G HA2 -0.279 3.682 3.960 0.001 0.000 0.287 80 G HA3 -0.279 3.682 3.960 0.001 0.000 0.287 80 G C -0.137 174.730 174.900 -0.055 0.000 1.036 80 G CA 0.299 45.364 45.100 -0.059 0.000 0.887 80 G HN 0.293 nan 8.290 nan 0.000 0.505 81 L N -0.944 120.253 121.223 -0.044 0.000 2.333 81 L HA 0.601 4.942 4.340 0.001 0.000 0.263 81 L C -2.075 174.714 176.870 -0.135 0.000 1.014 81 L CA -2.686 52.111 54.840 -0.073 0.000 0.820 81 L CB 2.266 44.323 42.059 -0.003 0.000 1.352 81 L HN -0.093 nan 8.230 nan 0.000 0.421 82 P HA 0.453 nan 4.420 nan 0.000 0.274 82 P C -1.527 175.410 177.300 -0.605 0.000 1.256 82 P CA -0.398 62.374 63.100 -0.547 0.000 0.795 82 P CB 0.997 32.161 31.700 -0.894 0.000 1.038 83 A N 0.032 122.551 122.820 -0.502 0.000 2.540 83 A HA 0.646 4.967 4.320 0.001 0.000 0.297 83 A C -1.132 176.451 177.584 -0.002 0.000 1.056 83 A CA -0.349 51.581 52.037 -0.178 0.000 0.700 83 A CB 0.894 19.859 19.000 -0.059 0.000 1.280 83 A HN 0.378 nan 8.150 nan 0.000 0.398 84 T N 3.104 117.722 114.554 0.107 0.000 2.848 84 T HA 0.577 4.927 4.350 0.001 0.000 0.285 84 T C -0.581 174.177 174.700 0.096 0.000 0.995 84 T CA -0.317 61.860 62.100 0.128 0.000 0.970 84 T CB 0.794 69.762 68.868 0.167 0.000 0.976 84 T HN 0.458 nan 8.240 nan 0.000 0.441 85 I N 3.606 124.225 120.570 0.081 0.000 2.362 85 I HA 0.376 4.547 4.170 0.001 0.000 0.289 85 I C -0.115 176.052 176.117 0.084 0.000 0.994 85 I CA -0.979 60.362 61.300 0.069 0.000 1.158 85 I CB 1.333 39.357 38.000 0.040 0.000 1.315 85 I HN 0.317 nan 8.210 nan 0.000 0.451 86 V N 7.176 127.150 119.914 0.099 0.000 2.364 86 V HA 0.445 4.565 4.120 0.001 0.000 0.272 86 V C 0.096 176.241 176.094 0.085 0.000 1.036 86 V CA -0.571 61.789 62.300 0.100 0.000 0.880 86 V CB 2.135 34.032 31.823 0.124 0.000 0.991 86 V HN 0.550 nan 8.190 nan 0.000 0.460 87 V N 7.746 127.702 119.914 0.070 0.000 2.789 87 V HA 0.705 4.825 4.120 0.001 0.000 0.311 87 V C -2.354 173.773 176.094 0.055 0.000 1.073 87 V CA -2.272 60.065 62.300 0.061 0.000 0.921 87 V CB 3.209 35.062 31.823 0.050 0.000 1.009 87 V HN 0.743 nan 8.190 nan 0.000 0.426 88 P HA 0.146 nan 4.420 nan 0.000 0.272 88 P C 0.774 178.097 177.300 0.038 0.000 1.230 88 P CA 0.151 63.278 63.100 0.045 0.000 0.788 88 P CB 1.022 32.749 31.700 0.044 0.000 0.949 89 S N 0.043 115.763 115.700 0.034 0.000 2.465 89 S HA -0.159 4.311 4.470 0.001 0.000 0.241 89 S C 1.532 176.149 174.600 0.029 0.000 1.000 89 S CA 1.773 59.991 58.200 0.030 0.000 0.964 89 S CB -1.846 61.371 63.200 0.027 0.000 0.763 89 S HN 0.668 nan 8.310 nan 0.000 0.512 90 T N -1.445 113.127 114.554 0.030 0.000 3.072 90 T HA 0.044 4.394 4.350 0.001 0.000 0.266 90 T C 0.876 175.593 174.700 0.028 0.000 1.127 90 T CA 0.845 62.962 62.100 0.028 0.000 1.107 90 T CB -0.782 68.102 68.868 0.028 0.000 0.910 90 T HN 0.381 nan 8.240 nan 0.000 0.513 91 T N 3.684 118.256 114.554 0.030 0.000 2.870 91 T HA 0.311 4.661 4.350 0.001 0.000 0.300 91 T C -2.655 172.061 174.700 0.027 0.000 0.989 91 T CA -1.764 60.354 62.100 0.030 0.000 1.139 91 T CB 0.178 69.065 68.868 0.032 0.000 0.920 91 T HN 0.105 nan 8.240 nan 0.000 0.537 92 P HA 0.154 nan 4.420 nan 0.000 0.261 92 P C 0.381 177.695 177.300 0.022 0.000 1.183 92 P CA -0.131 62.983 63.100 0.023 0.000 0.761 92 P CB 0.356 32.069 31.700 0.022 0.000 0.785 93 A N 4.798 127.630 122.820 0.021 0.000 1.948 93 A HA -0.193 4.128 4.320 0.001 0.000 0.220 93 A C 1.868 179.463 177.584 0.019 0.000 1.177 93 A CA 1.338 53.388 52.037 0.020 0.000 0.636 93 A CB -1.235 17.777 19.000 0.019 0.000 0.815 93 A HN 0.642 nan 8.150 nan 0.000 0.449 94 L N -0.314 120.920 121.223 0.018 0.000 2.201 94 L HA -0.108 4.232 4.340 0.001 0.000 0.212 94 L C 2.093 178.973 176.870 0.017 0.000 1.105 94 L CA 2.460 57.310 54.840 0.017 0.000 0.775 94 L CB -1.178 40.891 42.059 0.016 0.000 0.913 94 L HN 0.415 nan 8.230 nan 0.000 0.440 95 T N 0.161 114.726 114.554 0.018 0.000 2.937 95 T HA -0.016 4.335 4.350 0.001 0.000 0.260 95 T C 2.074 176.786 174.700 0.019 0.000 1.051 95 T CA 0.516 62.627 62.100 0.018 0.000 1.141 95 T CB 0.199 69.079 68.868 0.019 0.000 0.879 95 T HN 0.138 nan 8.240 nan 0.000 0.459 96 I N 1.689 122.272 120.570 0.022 0.000 2.127 96 I HA -0.119 4.051 4.170 0.001 0.000 0.241 96 I C 2.558 178.688 176.117 0.022 0.000 1.075 96 I CA 1.473 62.787 61.300 0.024 0.000 1.334 96 I CB -0.941 37.074 38.000 0.026 0.000 1.040 96 I HN 0.211 nan 8.210 nan 0.000 0.405 97 E N 0.527 120.739 120.200 0.020 0.000 2.077 97 E HA -0.235 4.115 4.350 0.001 0.000 0.193 97 E C 2.189 178.799 176.600 0.017 0.000 0.989 97 E CA 1.031 57.442 56.400 0.018 0.000 0.800 97 E CB -0.432 29.278 29.700 0.017 0.000 0.746 97 E HN 0.381 nan 8.360 nan 0.000 0.452 98 R N 0.482 120.992 120.500 0.016 0.000 2.083 98 R HA -0.153 4.188 4.340 0.001 0.000 0.237 98 R C 2.230 178.539 176.300 0.016 0.000 1.137 98 R CA 1.014 57.123 56.100 0.014 0.000 0.951 98 R CB -0.505 29.803 30.300 0.012 0.000 0.851 98 R HN 0.069 nan 8.270 nan 0.000 0.434 99 L N 1.239 122.471 121.223 0.016 0.000 1.989 99 L HA -0.164 4.177 4.340 0.001 0.000 0.211 99 L C 2.045 178.925 176.870 0.017 0.000 1.071 99 L CA 1.948 56.798 54.840 0.016 0.000 0.749 99 L CB -0.768 41.302 42.059 0.019 0.000 0.890 99 L HN 0.221 nan 8.230 nan 0.000 0.431 100 K N -0.679 119.732 120.400 0.019 0.000 2.063 100 K HA -0.179 4.142 4.320 0.001 0.000 0.208 100 K C 1.742 178.350 176.600 0.014 0.000 1.048 100 K CA 1.468 57.766 56.287 0.018 0.000 0.928 100 K CB -0.275 32.237 32.500 0.020 0.000 0.713 100 K HN 0.349 nan 8.250 nan 0.000 0.442 101 N N 1.137 119.846 118.700 0.016 0.000 2.364 101 N HA -0.135 4.606 4.740 0.001 0.000 0.183 101 N C 1.105 176.626 175.510 0.018 0.000 1.022 101 N CA 0.906 53.965 53.050 0.015 0.000 0.883 101 N CB -0.031 38.466 38.487 0.016 0.000 0.965 101 N HN 0.213 nan 8.380 nan 0.000 0.438 102 E N -0.217 119.995 120.200 0.021 0.000 2.511 102 E HA 0.065 4.415 4.350 0.001 0.000 0.196 102 E C 1.101 177.703 176.600 0.004 0.000 1.066 102 E CA 0.220 56.637 56.400 0.028 0.000 0.871 102 E CB -0.191 29.533 29.700 0.040 0.000 0.863 102 E HN 0.436 nan 8.360 nan 0.000 0.520 103 G N 0.629 109.428 108.800 -0.001 0.000 2.175 103 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 103 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 103 G C 0.497 175.384 174.900 -0.022 0.000 0.982 103 G CA 0.201 45.292 45.100 -0.015 0.000 0.641 103 G HN 0.535 nan 8.290 nan 0.000 0.527 104 A N -0.257 122.556 122.820 -0.012 0.000 2.271 104 A HA 0.825 5.145 4.320 0.001 0.000 0.288 104 A C 0.560 178.155 177.584 0.018 0.000 1.094 104 A CA 0.727 52.758 52.037 -0.009 0.000 0.828 104 A CB 0.695 19.691 19.000 -0.006 0.000 1.091 104 A HN 0.720 nan 8.150 nan 0.000 0.493 105 T N 0.767 115.345 114.554 0.041 0.000 2.837 105 T HA 0.519 4.869 4.350 0.001 0.000 0.285 105 T C -0.328 174.415 174.700 0.071 0.000 0.984 105 T CA -0.269 61.872 62.100 0.068 0.000 1.049 105 T CB 1.090 70.025 68.868 0.112 0.000 0.947 105 T HN 0.433 nan 8.240 nan 0.000 0.472 106 V N 2.642 122.595 119.914 0.064 0.000 2.513 106 V HA 0.584 4.705 4.120 0.001 0.000 0.299 106 V C -0.267 175.868 176.094 0.068 0.000 1.035 106 V CA -0.798 61.539 62.300 0.062 0.000 0.889 106 V CB 1.856 33.707 31.823 0.047 0.000 0.988 106 V HN 0.786 nan 8.190 nan 0.000 0.440 107 E N 2.452 122.696 120.200 0.073 0.000 2.220 107 E HA 0.556 4.906 4.350 0.001 0.000 0.256 107 E C -1.184 175.453 176.600 0.061 0.000 0.881 107 E CA -0.267 56.176 56.400 0.071 0.000 0.766 107 E CB 1.872 31.625 29.700 0.088 0.000 1.187 107 E HN 0.460 nan 8.360 nan 0.000 0.419 108 V N 4.013 123.958 119.914 0.051 0.000 2.509 108 V HA 0.555 4.675 4.120 0.001 0.000 0.284 108 V C -0.420 175.700 176.094 0.043 0.000 1.047 108 V CA -0.714 61.613 62.300 0.045 0.000 0.952 108 V CB 1.636 33.481 31.823 0.038 0.000 0.988 108 V HN 0.486 nan 8.190 nan 0.000 0.469 109 V N 4.925 124.865 119.914 0.043 0.000 2.707 109 V HA 0.696 4.816 4.120 0.001 0.000 0.271 109 V C 0.144 176.260 176.094 0.037 0.000 1.013 109 V CA 0.611 62.934 62.300 0.040 0.000 0.908 109 V CB 0.559 32.409 31.823 0.044 0.000 1.051 109 V HN 1.614 nan 8.190 nan 0.000 0.476 110 G N 5.427 114.246 108.800 0.031 0.000 2.801 110 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 110 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 110 G C 0.347 175.266 174.900 0.031 0.000 1.385 110 G CA 0.664 45.781 45.100 0.028 0.000 0.894 110 G HN 1.668 nan 8.290 nan 0.000 0.562 111 E N -1.340 118.877 120.200 0.028 0.000 2.476 111 E HA 0.253 4.604 4.350 0.001 0.000 0.199 111 E C 0.927 177.545 176.600 0.030 0.000 1.021 111 E CA -0.217 56.200 56.400 0.028 0.000 0.907 111 E CB 0.188 29.902 29.700 0.025 0.000 0.974 111 E HN 0.349 nan 8.360 nan 0.000 0.489 112 M N 1.920 121.538 119.600 0.031 0.000 2.120 112 M HA 0.146 4.627 4.480 0.001 0.000 0.354 112 M C 1.020 177.347 176.300 0.045 0.000 1.287 112 M CA -0.271 55.048 55.300 0.032 0.000 1.103 112 M CB 1.379 33.996 32.600 0.028 0.000 1.623 112 M HN 0.241 nan 8.290 nan 0.000 0.471 113 L N 2.450 123.704 121.223 0.052 0.000 2.189 113 L HA -0.247 4.093 4.340 0.001 0.000 0.214 113 L C 1.420 178.339 176.870 0.081 0.000 1.097 113 L CA 1.615 56.499 54.840 0.074 0.000 0.764 113 L CB -0.077 42.033 42.059 0.085 0.000 0.900 113 L HN 0.668 nan 8.230 nan 0.000 0.436 114 D N -0.376 120.062 120.400 0.064 0.000 2.178 114 D HA -0.243 4.398 4.640 0.001 0.000 0.201 114 D C 1.909 178.235 176.300 0.044 0.000 0.980 114 D CA 1.168 55.201 54.000 0.055 0.000 0.842 114 D CB 0.179 41.004 40.800 0.041 0.000 0.948 114 D HN 0.503 nan 8.370 nan 0.000 0.472 115 E N 0.268 120.493 120.200 0.042 0.000 2.152 115 E HA -0.070 4.281 4.350 0.001 0.000 0.192 115 E C 1.910 178.539 176.600 0.048 0.000 0.983 115 E CA 0.603 57.025 56.400 0.036 0.000 0.818 115 E CB 0.161 29.880 29.700 0.032 0.000 0.758 115 E HN 0.127 nan 8.360 nan 0.000 0.467 116 A N 0.798 123.658 122.820 0.066 0.000 1.929 116 A HA -0.063 4.257 4.320 0.001 0.000 0.216 116 A C 2.051 179.703 177.584 0.114 0.000 1.176 116 A CA 0.701 52.791 52.037 0.088 0.000 0.628 116 A CB -0.359 18.698 19.000 0.095 0.000 0.816 116 A HN 0.268 nan 8.150 nan 0.000 0.444 117 I N -0.627 120.009 120.570 0.109 0.000 2.252 117 I HA -0.274 3.897 4.170 0.001 0.000 0.245 117 I C 2.762 178.875 176.117 -0.006 0.000 1.102 117 I CA 1.640 63.005 61.300 0.107 0.000 1.385 117 I CB -0.347 37.706 38.000 0.089 0.000 1.064 117 I HN 0.520 nan 8.210 nan 0.000 0.414 118 Q N 1.077 120.875 119.800 -0.004 0.000 2.030 118 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 118 Q C 2.347 178.337 176.000 -0.017 0.000 0.986 118 Q CA 1.991 57.777 55.803 -0.029 0.000 0.843 118 Q CB -0.161 28.572 28.738 -0.010 0.000 0.904 118 Q HN 0.405 nan 8.270 nan 0.000 0.420 119 L N 0.716 121.952 121.223 0.021 0.000 2.017 119 L HA -0.097 4.244 4.340 0.001 0.000 0.208 119 L C 2.262 179.172 176.870 0.066 0.000 1.073 119 L CA 2.314 57.176 54.840 0.036 0.000 0.745 119 L CB -1.009 41.082 42.059 0.055 0.000 0.894 119 L HN 0.286 nan 8.230 nan 0.000 0.432 120 A N -0.500 122.390 122.820 0.117 0.000 1.908 120 A HA -0.256 4.064 4.320 0.001 0.000 0.218 120 A C 2.339 180.020 177.584 0.162 0.000 1.181 120 A CA 2.170 54.340 52.037 0.223 0.000 0.627 120 A CB -0.554 18.684 19.000 0.397 0.000 0.818 120 A HN 0.551 nan 8.150 nan 0.000 0.445 121 K N -0.512 119.857 120.400 -0.052 0.000 2.155 121 K HA 0.049 4.370 4.320 0.001 0.000 0.203 121 K C 2.261 178.826 176.600 -0.058 0.000 1.052 121 K CA 0.880 57.073 56.287 -0.156 0.000 0.948 121 K CB -0.269 32.038 32.500 -0.323 0.000 0.728 121 K HN 0.440 nan 8.250 nan 0.000 0.448 122 A N 1.425 124.219 122.820 -0.044 0.000 1.933 122 A HA -0.118 4.203 4.320 0.001 0.000 0.218 122 A C 2.088 179.632 177.584 -0.067 0.000 1.175 122 A CA 1.189 53.195 52.037 -0.052 0.000 0.628 122 A CB -0.514 18.460 19.000 -0.044 0.000 0.814 122 A HN 0.138 nan 8.150 nan 0.000 0.444 123 L N -0.896 120.313 121.223 -0.024 0.000 2.056 123 L HA -0.167 4.173 4.340 0.001 0.000 0.207 123 L C 2.641 179.472 176.870 -0.065 0.000 1.078 123 L CA 1.731 56.517 54.840 -0.090 0.000 0.749 123 L CB -0.428 41.703 42.059 0.120 0.000 0.901 123 L HN 0.599 nan 8.230 nan 0.000 0.433 124 E N 0.708 120.976 120.200 0.114 0.000 2.110 124 E HA -0.296 4.055 4.350 0.001 0.000 0.193 124 E C 2.174 178.787 176.600 0.021 0.000 0.988 124 E CA 1.353 57.844 56.400 0.152 0.000 0.804 124 E CB 0.083 29.894 29.700 0.185 0.000 0.745 124 E HN 0.305 nan 8.360 nan 0.000 0.458 125 K N -0.204 120.177 120.400 -0.032 0.000 2.296 125 K HA -0.023 4.297 4.320 0.001 0.000 0.200 125 K C 0.593 177.134 176.600 -0.099 0.000 1.048 125 K CA 0.912 57.165 56.287 -0.057 0.000 0.966 125 K CB 0.266 32.731 32.500 -0.058 0.000 0.754 125 K HN 0.087 nan 8.250 nan 0.000 0.466 126 N N 1.148 119.752 118.700 -0.159 0.000 2.275 126 N HA 0.067 4.807 4.740 0.001 0.000 0.236 126 N C -1.091 174.225 175.510 -0.323 0.000 1.154 126 N CA 0.002 52.930 53.050 -0.203 0.000 0.866 126 N CB 0.748 39.122 38.487 -0.188 0.000 1.093 126 N HN 0.071 nan 8.380 nan 0.000 0.515 127 N N 1.173 119.646 118.700 -0.379 0.000 2.629 127 N HA 0.234 4.975 4.740 0.001 0.000 0.277 127 N C -3.002 172.344 175.510 -0.273 0.000 1.188 127 N CA -0.753 51.949 53.050 -0.580 0.000 0.835 127 N CB 2.615 40.173 38.487 -1.548 0.000 1.420 127 N HN -0.131 nan 8.380 nan 0.000 0.542 128 P HA 0.053 nan 4.420 nan 0.000 0.262 128 P C 1.029 178.410 177.300 0.135 0.000 1.182 128 P CA 1.070 64.172 63.100 0.003 0.000 0.761 128 P CB 0.503 32.197 31.700 -0.010 0.000 0.795 129 G N 0.906 109.787 108.800 0.135 0.000 2.241 129 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 129 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 129 G C -0.423 174.594 174.900 0.196 0.000 0.998 129 G CA -0.617 44.570 45.100 0.146 0.000 0.621 129 G HN 0.351 nan 8.290 nan 0.000 0.519 130 W N 0.625 121.886 121.300 -0.065 0.000 2.266 130 W HA 0.606 5.266 4.660 0.001 0.000 0.317 130 W C 0.259 176.752 176.519 -0.043 0.000 1.310 130 W CA -0.577 56.733 57.345 -0.060 0.000 1.207 130 W CB 1.131 30.545 29.460 -0.077 0.000 1.199 130 W HN 0.140 nan 8.180 nan 0.000 0.544 131 V N 4.830 124.802 119.914 0.098 0.000 2.540 131 V HA 0.204 4.324 4.120 0.001 0.000 0.302 131 V C -0.818 175.386 176.094 0.183 0.000 1.035 131 V CA -1.526 60.834 62.300 0.101 0.000 0.873 131 V CB 1.270 33.087 31.823 -0.011 0.000 0.992 131 V HN 0.323 nan 8.190 nan 0.000 0.428 132 Y N 5.733 126.087 120.300 0.090 0.000 2.335 132 Y HA 0.514 5.064 4.550 0.001 0.000 0.331 132 Y C -0.217 175.723 175.900 0.066 0.000 1.094 132 Y CA -0.437 57.715 58.100 0.087 0.000 1.253 132 Y CB 0.756 39.251 38.460 0.057 0.000 1.203 132 Y HN 0.424 nan 8.280 nan 0.000 0.508 133 I N 6.625 126.780 120.570 -0.693 0.000 2.359 133 I HA 0.118 4.289 4.170 0.001 0.000 0.284 133 I C 0.236 175.799 176.117 -0.923 0.000 1.018 133 I CA -0.340 60.610 61.300 -0.583 0.000 1.173 133 I CB 0.633 38.476 38.000 -0.262 0.000 1.326 133 I HN 0.639 nan 8.210 nan 0.000 0.462 134 S N 8.051 123.295 115.700 -0.760 0.000 2.572 134 S HA 0.240 4.710 4.470 0.001 0.000 0.279 134 S C -1.436 173.042 174.600 -0.203 0.000 1.341 134 S CA -0.592 57.362 58.200 -0.410 0.000 1.043 134 S CB 0.868 63.960 63.200 -0.180 0.000 0.887 134 S HN 0.398 nan 8.310 nan 0.000 0.516 135 P HA 0.151 nan 4.420 nan 0.000 0.236 135 P C 0.251 177.712 177.300 0.269 0.000 1.177 135 P CA 0.637 63.806 63.100 0.115 0.000 0.773 135 P CB 0.003 31.838 31.700 0.225 0.000 0.878 136 F N -2.679 117.340 119.950 0.116 0.000 2.532 136 F HA 0.260 4.787 4.527 0.001 0.000 0.372 136 F C -1.033 174.970 175.800 0.339 0.000 0.806 136 F CA -0.614 57.525 58.000 0.231 0.000 0.992 136 F CB -0.237 38.908 39.000 0.241 0.000 0.990 136 F HN -0.291 nan 8.300 nan 0.000 0.632 137 D N 1.937 121.818 120.400 -0.865 0.000 2.427 137 D HA 0.420 5.061 4.640 0.001 0.000 0.226 137 D C -1.265 174.829 176.300 -0.342 0.000 1.076 137 D CA 0.100 53.977 54.000 -0.204 0.000 0.849 137 D CB 1.412 42.181 40.800 -0.052 0.000 1.052 137 D HN 0.330 nan 8.370 nan 0.000 0.515 138 D N 3.514 123.491 120.400 -0.705 0.000 2.795 138 D HA 0.107 4.747 4.640 0.001 0.000 0.206 138 D C -2.219 173.248 176.300 -1.390 0.000 1.278 138 D CA -1.381 52.167 54.000 -0.752 0.000 0.839 138 D CB 2.559 43.102 40.800 -0.427 0.000 1.700 138 D HN 0.063 nan 8.370 nan 0.000 0.549 139 P HA -0.158 nan 4.420 nan 0.000 0.217 139 P C 1.767 178.748 177.300 -0.532 0.000 1.148 139 P CA 0.423 62.887 63.100 -1.059 0.000 0.828 139 P CB 0.562 32.002 31.700 -0.433 0.000 0.783 140 L N -0.477 120.513 121.223 -0.387 0.000 2.046 140 L HA -0.138 4.202 4.340 0.001 0.000 0.208 140 L C 2.716 179.495 176.870 -0.151 0.000 1.077 140 L CA 1.548 56.306 54.840 -0.138 0.000 0.747 140 L CB -1.627 40.365 42.059 -0.111 0.000 0.896 140 L HN -0.019 nan 8.230 nan 0.000 0.432 141 I N -1.331 119.029 120.570 -0.350 0.000 2.163 141 I HA -0.307 3.864 4.170 0.001 0.000 0.243 141 I C 2.537 178.451 176.117 -0.338 0.000 1.085 141 I CA 1.341 62.426 61.300 -0.359 0.000 1.347 141 I CB -1.194 36.629 38.000 -0.296 0.000 1.044 141 I HN 0.340 nan 8.210 nan 0.000 0.408 142 W N 1.424 122.621 121.300 -0.172 0.000 2.355 142 W HA -0.196 4.465 4.660 0.001 0.000 0.309 142 W C 2.599 179.063 176.519 -0.091 0.000 1.206 142 W CA 1.040 58.339 57.345 -0.076 0.000 1.284 142 W CB -1.579 27.887 29.460 0.009 0.000 1.145 142 W HN 0.247 nan 8.180 nan 0.000 0.502 143 E N 0.326 120.567 120.200 0.068 0.000 2.097 143 E HA -0.153 4.198 4.350 0.001 0.000 0.196 143 E C 2.474 178.951 176.600 -0.205 0.000 1.000 143 E CA 2.389 58.760 56.400 -0.048 0.000 0.804 143 E CB -1.006 28.657 29.700 -0.063 0.000 0.740 143 E HN 0.108 nan 8.360 nan 0.000 0.454 144 G N -0.990 107.644 108.800 -0.277 0.000 2.402 144 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 144 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 144 G C 1.312 176.141 174.900 -0.118 0.000 1.162 144 G CA 1.012 45.931 45.100 -0.302 0.000 0.777 144 G HN 0.479 nan 8.290 nan 0.000 0.539 145 H N -0.169 118.894 119.070 -0.013 0.000 2.456 145 H HA -0.036 4.520 4.556 0.001 0.000 0.296 145 H C 2.815 178.128 175.328 -0.025 0.000 1.079 145 H CA 0.899 56.965 56.048 0.029 0.000 1.322 145 H CB 0.142 29.996 29.762 0.154 0.000 1.388 145 H HN 0.256 nan 8.280 nan 0.000 0.538 146 T N 0.230 114.831 114.554 0.078 0.000 2.760 146 T HA -0.250 4.101 4.350 0.001 0.000 0.269 146 T C 2.338 177.026 174.700 -0.021 0.000 1.047 146 T CA 1.542 63.650 62.100 0.014 0.000 1.139 146 T CB -0.349 68.508 68.868 -0.017 0.000 0.855 146 T HN 0.575 nan 8.240 nan 0.000 0.471 147 S N 1.724 117.392 115.700 -0.053 0.000 2.402 147 S HA -0.118 4.352 4.470 0.001 0.000 0.233 147 S C 1.961 176.556 174.600 -0.008 0.000 1.030 147 S CA 1.082 59.257 58.200 -0.041 0.000 1.003 147 S CB -0.880 62.243 63.200 -0.129 0.000 0.813 147 S HN 0.537 nan 8.310 nan 0.000 0.477 148 L N 1.369 122.585 121.223 -0.010 0.000 2.012 148 L HA -0.095 4.245 4.340 0.001 0.000 0.210 148 L C 2.382 179.266 176.870 0.024 0.000 1.073 148 L CA 1.637 56.488 54.840 0.018 0.000 0.748 148 L CB -0.368 41.696 42.059 0.009 0.000 0.891 148 L HN 0.272 nan 8.230 nan 0.000 0.431 149 V N -0.248 119.668 119.914 0.003 0.000 2.453 149 V HA -0.237 3.883 4.120 0.001 0.000 0.247 149 V C 2.477 178.519 176.094 -0.086 0.000 1.048 149 V CA 1.739 64.032 62.300 -0.012 0.000 1.049 149 V CB -0.679 31.122 31.823 -0.037 0.000 0.672 149 V HN 0.424 nan 8.190 nan 0.000 0.457 150 K N 0.286 120.639 120.400 -0.078 0.000 2.063 150 K HA -0.233 4.087 4.320 0.001 0.000 0.208 150 K C 2.165 178.733 176.600 -0.052 0.000 1.048 150 K CA 1.929 58.159 56.287 -0.095 0.000 0.928 150 K CB -0.231 32.241 32.500 -0.048 0.000 0.713 150 K HN 0.565 nan 8.250 nan 0.000 0.442 151 E N 0.763 120.966 120.200 0.005 0.000 2.110 151 E HA -0.157 4.193 4.350 0.001 0.000 0.193 151 E C 2.042 178.682 176.600 0.067 0.000 0.988 151 E CA 0.854 57.279 56.400 0.042 0.000 0.804 151 E CB -0.055 29.685 29.700 0.066 0.000 0.745 151 E HN 0.256 nan 8.360 nan 0.000 0.458 152 L N 0.684 121.962 121.223 0.090 0.000 2.109 152 L HA -0.151 4.190 4.340 0.001 0.000 0.207 152 L C 2.494 179.527 176.870 0.272 0.000 1.086 152 L CA 0.858 55.826 54.840 0.215 0.000 0.760 152 L CB -0.312 41.946 42.059 0.332 0.000 0.910 152 L HN 0.021 nan 8.230 nan 0.000 0.437 153 K N 1.353 121.749 120.400 -0.007 0.000 2.032 153 K HA -0.237 4.083 4.320 0.001 0.000 0.209 153 K C 1.939 178.574 176.600 0.057 0.000 1.048 153 K CA 2.035 58.223 56.287 -0.166 0.000 0.927 153 K CB -0.156 32.056 32.500 -0.481 0.000 0.712 153 K HN 0.545 nan 8.250 nan 0.000 0.441 154 E N -1.595 118.621 120.200 0.028 0.000 2.285 154 E HA -0.075 4.276 4.350 0.001 0.000 0.194 154 E C 1.157 177.803 176.600 0.077 0.000 0.997 154 E CA 1.348 57.776 56.400 0.046 0.000 0.845 154 E CB -0.062 29.651 29.700 0.021 0.000 0.782 154 E HN 0.183 nan 8.360 nan 0.000 0.491 155 T N 1.124 115.741 114.554 0.105 0.000 3.010 155 T HA 0.167 4.517 4.350 0.001 0.000 0.252 155 T C 0.817 175.592 174.700 0.125 0.000 1.047 155 T CA 0.012 62.168 62.100 0.094 0.000 1.140 155 T CB 0.044 68.957 68.868 0.076 0.000 0.885 155 T HN 0.031 nan 8.240 nan 0.000 0.464 156 L N 1.915 123.265 121.223 0.211 0.000 2.426 156 L HA 0.195 4.536 4.340 0.001 0.000 0.271 156 L C 1.421 178.408 176.870 0.195 0.000 1.169 156 L CA -0.413 54.566 54.840 0.231 0.000 0.836 156 L CB 0.985 43.221 42.059 0.295 0.000 1.112 156 L HN 0.163 nan 8.230 nan 0.000 0.465 157 S N 1.437 117.223 115.700 0.145 0.000 2.395 157 S HA 0.106 4.577 4.470 0.001 0.000 0.225 157 S C 0.547 175.204 174.600 0.095 0.000 1.027 157 S CA 0.724 58.989 58.200 0.107 0.000 0.965 157 S CB 0.100 63.349 63.200 0.081 0.000 0.812 157 S HN 0.743 nan 8.310 nan 0.000 0.482 158 A N 1.543 124.397 122.820 0.055 0.000 2.527 158 A HA 0.627 4.947 4.320 0.001 0.000 0.293 158 A C -0.650 176.811 177.584 -0.206 0.000 1.117 158 A CA -1.127 50.895 52.037 -0.027 0.000 0.723 158 A CB 0.928 19.896 19.000 -0.054 0.000 1.313 158 A HN 0.307 nan 8.150 nan 0.000 0.411 159 K N 1.476 121.615 120.400 -0.435 0.000 2.382 159 K HA 0.407 4.727 4.320 0.001 0.000 0.275 159 K C -2.365 173.806 176.600 -0.715 0.000 1.009 159 K CA -0.799 54.798 56.287 -1.151 0.000 0.970 159 K CB 0.201 31.826 32.500 -1.458 0.000 0.934 159 K HN 0.416 nan 8.250 nan 0.000 0.479 160 P HA 0.018 nan 4.420 nan 0.000 0.274 160 P C 0.319 177.429 177.300 -0.317 0.000 1.246 160 P CA -0.341 62.512 63.100 -0.411 0.000 0.795 160 P CB 1.012 32.525 31.700 -0.311 0.000 1.006 161 G N -0.005 108.649 108.800 -0.243 0.000 2.464 161 G HA2 0.301 4.261 3.960 0.001 0.000 0.217 161 G HA3 0.301 4.261 3.960 0.001 0.000 0.217 161 G C 0.399 175.226 174.900 -0.122 0.000 1.138 161 G CA 0.823 45.818 45.100 -0.175 0.000 0.793 161 G HN 0.924 nan 8.290 nan 0.000 0.539 162 A N -1.139 121.609 122.820 -0.119 0.000 2.522 162 A HA 0.558 4.879 4.320 0.001 0.000 0.291 162 A C -1.952 175.606 177.584 -0.045 0.000 1.039 162 A CA -0.403 51.604 52.037 -0.050 0.000 0.643 162 A CB 0.531 19.503 19.000 -0.047 0.000 1.310 162 A HN 1.031 nan 8.150 nan 0.000 0.436 163 I N -0.693 119.880 120.570 0.005 0.000 2.499 163 I HA 0.764 4.935 4.170 0.001 0.000 0.288 163 I C -1.206 174.905 176.117 -0.010 0.000 1.048 163 I CA -0.581 60.718 61.300 -0.002 0.000 1.062 163 I CB 1.972 39.991 38.000 0.032 0.000 1.238 163 I HN 0.450 nan 8.210 nan 0.000 0.426 164 V N 7.395 127.282 119.914 -0.045 0.000 2.481 164 V HA 0.770 4.890 4.120 0.001 0.000 0.286 164 V C -0.173 175.866 176.094 -0.092 0.000 1.042 164 V CA -0.403 61.861 62.300 -0.060 0.000 0.928 164 V CB 1.142 32.915 31.823 -0.084 0.000 0.986 164 V HN 0.868 nan 8.190 nan 0.000 0.462 165 L N 2.323 123.489 121.223 -0.095 0.000 2.622 165 L HA 0.868 5.208 4.340 0.001 0.000 0.258 165 L C -0.286 176.508 176.870 -0.128 0.000 0.996 165 L CA -0.632 54.114 54.840 -0.157 0.000 0.858 165 L CB 1.825 43.759 42.059 -0.208 0.000 1.449 165 L HN 0.579 nan 8.230 nan 0.000 0.411 166 S N 0.211 115.817 115.700 -0.157 0.000 2.654 166 S HA 0.930 5.400 4.470 0.001 0.000 0.283 166 S C -0.336 174.189 174.600 -0.125 0.000 1.180 166 S CA -0.694 57.445 58.200 -0.101 0.000 1.021 166 S CB 1.845 65.000 63.200 -0.075 0.000 1.018 166 S HN 0.715 nan 8.310 nan 0.000 0.532 167 V N 1.702 121.561 119.914 -0.091 0.000 2.555 167 V HA 0.683 4.803 4.120 0.001 0.000 0.302 167 V C 0.950 176.973 176.094 -0.119 0.000 1.038 167 V CA -0.074 62.137 62.300 -0.148 0.000 0.887 167 V CB 1.327 33.023 31.823 -0.212 0.000 0.991 167 V HN 1.156 nan 8.190 nan 0.000 0.434 168 G N 2.762 111.463 108.800 -0.166 0.000 2.621 168 G HA2 0.312 4.272 3.960 0.001 0.000 0.209 168 G HA3 0.312 4.272 3.960 0.001 0.000 0.209 168 G C 1.100 175.762 174.900 -0.396 0.000 1.379 168 G CA 0.775 45.768 45.100 -0.178 0.000 0.766 168 G HN 0.900 nan 8.290 nan 0.000 0.599 169 G N -1.029 107.335 108.800 -0.728 0.000 2.850 169 G HA2 0.409 4.370 3.960 0.001 0.000 0.211 169 G HA3 0.409 4.370 3.960 0.001 0.000 0.211 169 G C 1.084 175.453 174.900 -0.885 0.000 1.124 169 G CA 0.876 44.988 45.100 -1.647 0.000 0.769 169 G HN 1.717 nan 8.290 nan 0.000 0.535 170 G N -0.739 107.790 108.800 -0.451 0.000 2.163 170 G HA2 -0.097 3.864 3.960 0.001 0.000 0.213 170 G HA3 -0.097 3.864 3.960 0.001 0.000 0.213 170 G C 1.303 176.152 174.900 -0.085 0.000 0.991 170 G CA 0.646 45.560 45.100 -0.311 0.000 0.653 170 G HN 0.961 nan 8.290 nan 0.000 0.518 171 G N 0.610 109.558 108.800 0.247 0.000 2.446 171 G HA2 0.049 4.010 3.960 0.001 0.000 0.217 171 G HA3 0.049 4.010 3.960 0.001 0.000 0.217 171 G C 1.751 176.906 174.900 0.426 0.000 1.168 171 G CA 1.727 47.144 45.100 0.528 0.000 0.771 171 G HN 1.056 nan 8.290 nan 0.000 0.551 172 L N 0.415 121.783 121.223 0.242 0.000 2.056 172 L HA 0.154 4.495 4.340 0.001 0.000 0.207 172 L C 2.556 179.358 176.870 -0.113 0.000 1.078 172 L CA 1.497 56.316 54.840 -0.035 0.000 0.749 172 L CB -0.596 41.211 42.059 -0.421 0.000 0.901 172 L HN 0.251 nan 8.230 nan 0.000 0.433 173 L N -1.375 119.741 121.223 -0.179 0.000 2.017 173 L HA -0.286 4.054 4.340 0.001 0.000 0.208 173 L C 2.501 179.231 176.870 -0.235 0.000 1.073 173 L CA 1.921 56.620 54.840 -0.234 0.000 0.745 173 L CB -0.368 41.484 42.059 -0.344 0.000 0.894 173 L HN 0.405 nan 8.230 nan 0.000 0.432 174 C N 0.121 119.237 119.300 -0.307 0.000 2.429 174 C HA -0.098 4.362 4.460 0.001 0.000 0.277 174 C C 2.792 177.667 174.990 -0.192 0.000 1.262 174 C CA 0.787 59.541 59.018 -0.439 0.000 1.733 174 C CB -1.842 25.225 27.740 -1.121 0.000 2.010 174 C HN 0.784 nan 8.230 nan 0.000 0.483 175 G N 0.038 108.841 108.800 0.006 0.000 2.432 175 G HA2 -0.118 3.843 3.960 0.001 0.000 0.219 175 G HA3 -0.118 3.843 3.960 0.001 0.000 0.219 175 G C 1.598 176.517 174.900 0.031 0.000 1.135 175 G CA 1.273 46.463 45.100 0.151 0.000 0.767 175 G HN 0.432 nan 8.290 nan 0.000 0.550 176 V N 0.907 120.791 119.914 -0.050 0.000 2.591 176 V HA -0.108 4.013 4.120 0.001 0.000 0.249 176 V C 3.048 179.058 176.094 -0.140 0.000 1.053 176 V CA 1.485 63.737 62.300 -0.081 0.000 1.068 176 V CB 0.268 32.028 31.823 -0.105 0.000 0.689 176 V HN 0.392 nan 8.190 nan 0.000 0.462 177 V N -0.994 118.782 119.914 -0.230 0.000 2.591 177 V HA -0.240 3.881 4.120 0.001 0.000 0.249 177 V C 2.200 178.188 176.094 -0.176 0.000 1.053 177 V CA 2.184 64.256 62.300 -0.379 0.000 1.068 177 V CB -0.640 30.910 31.823 -0.454 0.000 0.689 177 V HN 0.587 nan 8.190 nan 0.000 0.462 178 Q N 1.225 120.967 119.800 -0.098 0.000 2.046 178 Q HA -0.047 4.294 4.340 0.001 0.000 0.200 178 Q C 2.219 178.204 176.000 -0.025 0.000 0.975 178 Q CA 2.322 58.108 55.803 -0.028 0.000 0.836 178 Q CB -0.741 28.014 28.738 0.028 0.000 0.896 178 Q HN 0.666 nan 8.270 nan 0.000 0.428 179 G N 1.032 109.812 108.800 -0.032 0.000 2.421 179 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 179 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 179 G C 1.302 176.163 174.900 -0.066 0.000 1.171 179 G CA 0.775 45.846 45.100 -0.048 0.000 0.775 179 G HN 0.314 nan 8.290 nan 0.000 0.543 180 L N 0.523 121.731 121.223 -0.025 0.000 2.129 180 L HA -0.055 4.285 4.340 0.001 0.000 0.212 180 L C 2.945 179.847 176.870 0.053 0.000 1.087 180 L CA 1.449 56.325 54.840 0.061 0.000 0.757 180 L CB -0.606 41.528 42.059 0.125 0.000 0.896 180 L HN 0.207 nan 8.230 nan 0.000 0.434 181 R N -0.357 120.157 120.500 0.023 0.000 2.055 181 R HA -0.103 4.237 4.340 0.001 0.000 0.228 181 R C 1.872 178.168 176.300 -0.006 0.000 1.143 181 R CA 1.339 57.461 56.100 0.035 0.000 0.945 181 R CB -0.341 29.980 30.300 0.035 0.000 0.841 181 R HN 0.541 nan 8.270 nan 0.000 0.429 182 E N 0.496 120.676 120.200 -0.033 0.000 2.515 182 E HA -0.073 4.278 4.350 0.001 0.000 0.201 182 E C 1.142 177.679 176.600 -0.105 0.000 1.071 182 E CA 0.623 56.993 56.400 -0.050 0.000 0.880 182 E CB 0.226 29.902 29.700 -0.040 0.000 0.828 182 E HN 0.131 nan 8.360 nan 0.000 0.540 183 V N 0.324 120.136 119.914 -0.170 0.000 3.661 183 V HA 0.202 4.323 4.120 0.001 0.000 0.271 183 V C 1.329 177.223 176.094 -0.334 0.000 1.315 183 V CA 0.735 62.833 62.300 -0.338 0.000 1.072 183 V CB 0.692 32.160 31.823 -0.592 0.000 0.830 183 V HN 0.546 nan 8.190 nan 0.000 0.443 184 G N -0.584 108.142 108.800 -0.123 0.000 2.131 184 G HA2 -0.231 3.730 3.960 0.001 0.000 0.223 184 G HA3 -0.231 3.730 3.960 0.001 0.000 0.223 184 G C -0.065 174.993 174.900 0.263 0.000 0.990 184 G CA 0.070 45.191 45.100 0.034 0.000 0.671 184 G HN 0.432 nan 8.290 nan 0.000 0.521 185 W N 1.863 123.190 121.300 0.045 0.000 2.616 185 W HA 0.390 5.050 4.660 0.000 0.000 0.419 185 W C 1.291 177.865 176.519 0.092 0.000 0.835 185 W CA -0.466 56.911 57.345 0.053 0.000 2.483 185 W CB -0.264 29.226 29.460 0.051 0.000 1.289 185 W HN 0.533 nan 8.180 nan 0.000 0.755 186 E N 0.348 120.712 120.200 0.274 0.000 2.515 186 E HA -0.161 4.190 4.350 0.001 0.000 0.201 186 E C 0.648 177.307 176.600 0.099 0.000 1.071 186 E CA 1.090 57.639 56.400 0.249 0.000 0.880 186 E CB -0.275 29.524 29.700 0.165 0.000 0.828 186 E HN 0.306 nan 8.360 nan 0.000 0.540 187 D N 0.610 121.058 120.400 0.079 0.000 2.369 187 D HA 0.009 4.649 4.640 0.001 0.000 0.211 187 D C 0.444 176.720 176.300 -0.041 0.000 1.077 187 D CA -0.345 53.635 54.000 -0.033 0.000 0.842 187 D CB -0.025 40.766 40.800 -0.015 0.000 0.947 187 D HN -0.069 nan 8.370 nan 0.000 0.509 188 V N 3.883 123.830 119.914 0.054 0.000 2.439 188 V HA 0.198 4.319 4.120 0.001 0.000 0.271 188 V C -1.872 174.293 176.094 0.119 0.000 1.040 188 V CA -1.150 61.187 62.300 0.061 0.000 1.002 188 V CB 0.802 32.687 31.823 0.102 0.000 1.000 188 V HN 0.126 nan 8.190 nan 0.000 0.477 189 P HA 0.288 nan 4.420 nan 0.000 0.272 189 P C -0.612 176.821 177.300 0.222 0.000 1.223 189 P CA -0.110 63.076 63.100 0.143 0.000 0.784 189 P CB 1.321 33.157 31.700 0.226 0.000 0.923 190 I N 2.501 123.237 120.570 0.278 0.000 2.441 190 I HA 0.374 4.545 4.170 0.001 0.000 0.295 190 I C 0.427 176.713 176.117 0.283 0.000 0.994 190 I CA -0.966 60.469 61.300 0.226 0.000 1.144 190 I CB 1.615 39.727 38.000 0.187 0.000 1.314 190 I HN 0.124 nan 8.210 nan 0.000 0.445 191 I N 5.791 126.469 120.570 0.181 0.000 2.388 191 I HA 0.354 4.524 4.170 0.001 0.000 0.281 191 I C 0.304 176.496 176.117 0.125 0.000 1.046 191 I CA -0.424 60.983 61.300 0.178 0.000 1.187 191 I CB 1.272 39.293 38.000 0.035 0.000 1.351 191 I HN 0.572 nan 8.210 nan 0.000 0.472 192 A N 8.439 131.380 122.820 0.201 0.000 2.354 192 A HA 0.685 5.006 4.320 0.001 0.000 0.281 192 A C -0.047 177.616 177.584 0.133 0.000 1.174 192 A CA -0.233 51.903 52.037 0.164 0.000 0.828 192 A CB 0.304 19.500 19.000 0.326 0.000 1.099 192 A HN 0.583 nan 8.150 nan 0.000 0.516 193 M N 2.520 122.149 119.600 0.049 0.000 2.436 193 M HA 0.499 4.980 4.480 0.001 0.000 0.331 193 M C -0.078 176.235 176.300 0.022 0.000 1.135 193 M CA -0.175 55.138 55.300 0.022 0.000 0.987 193 M CB 1.339 33.929 32.600 -0.016 0.000 1.687 193 M HN 0.898 nan 8.290 nan 0.000 0.445 194 E N 0.205 120.418 120.200 0.022 0.000 2.407 194 E HA 0.612 4.962 4.350 0.001 0.000 0.279 194 E C -1.219 175.401 176.600 0.033 0.000 1.012 194 E CA -0.944 55.475 56.400 0.032 0.000 0.800 194 E CB 1.333 31.073 29.700 0.066 0.000 1.276 194 E HN 0.578 nan 8.360 nan 0.000 0.452 195 T N -1.012 113.572 114.554 0.050 0.000 2.922 195 T HA 0.441 4.792 4.350 0.001 0.000 0.285 195 T C -0.219 174.559 174.700 0.130 0.000 1.005 195 T CA -0.752 61.395 62.100 0.079 0.000 1.061 195 T CB 0.639 69.551 68.868 0.072 0.000 1.007 195 T HN 0.416 nan 8.240 nan 0.000 0.502 196 F N 1.607 121.574 119.950 0.028 0.000 2.495 196 F HA 0.465 4.993 4.527 0.001 0.000 0.365 196 F C 1.330 177.232 175.800 0.171 0.000 1.090 196 F CA 1.004 59.028 58.000 0.041 0.000 1.235 196 F CB -0.087 38.854 39.000 -0.099 0.000 1.119 196 F HN 1.057 nan 8.300 nan 0.000 0.562 197 G N 3.420 112.062 108.800 -0.263 0.000 2.211 197 G HA2 -0.026 3.934 3.960 0.001 0.000 0.201 197 G HA3 -0.026 3.934 3.960 0.001 0.000 0.201 197 G C 0.165 174.993 174.900 -0.120 0.000 0.997 197 G CA -0.141 44.872 45.100 -0.144 0.000 0.652 197 G HN 1.657 nan 8.290 nan 0.000 0.500 198 A N 0.786 123.564 122.820 -0.070 0.000 2.579 198 A HA 0.555 4.875 4.320 0.001 0.000 0.254 198 A C 0.478 178.005 177.584 -0.095 0.000 0.873 198 A CA 0.551 52.523 52.037 -0.107 0.000 1.106 198 A CB -0.345 18.636 19.000 -0.031 0.000 1.222 198 A HN 1.081 nan 8.150 nan 0.000 0.470 199 H N 0.102 119.081 119.070 -0.153 0.000 2.638 199 H HA 0.229 4.785 4.556 0.001 0.000 0.293 199 H C 0.982 176.296 175.328 -0.024 0.000 1.316 199 H CA 0.456 56.460 56.048 -0.073 0.000 1.099 199 H CB -0.678 29.027 29.762 -0.096 0.000 1.515 199 H HN 0.360 nan 8.280 nan 0.000 0.505 200 S N -0.041 115.571 115.700 -0.147 0.000 2.419 200 S HA -0.182 4.288 4.470 0.001 0.000 0.233 200 S C 1.757 176.384 174.600 0.044 0.000 1.016 200 S CA 0.373 58.514 58.200 -0.098 0.000 0.974 200 S CB -0.714 62.432 63.200 -0.090 0.000 0.786 200 S HN 0.539 nan 8.310 nan 0.000 0.492 201 F N 1.675 121.579 119.950 -0.077 0.000 2.163 201 F HA -0.041 4.487 4.527 0.001 0.000 0.297 201 F C 2.615 178.366 175.800 -0.081 0.000 1.094 201 F CA 1.468 59.415 58.000 -0.089 0.000 1.290 201 F CB -0.166 38.783 39.000 -0.084 0.000 1.017 201 F HN 0.266 nan 8.300 nan 0.000 0.483 202 H N 0.283 119.256 119.070 -0.163 0.000 2.357 202 H HA -0.042 4.514 4.556 0.001 0.000 0.301 202 H C 2.159 177.374 175.328 -0.188 0.000 1.082 202 H CA 1.492 57.389 56.048 -0.252 0.000 1.342 202 H CB -0.389 29.348 29.762 -0.042 0.000 1.389 202 H HN 0.296 nan 8.280 nan 0.000 0.511 203 A N 0.674 123.481 122.820 -0.022 0.000 1.877 203 A HA -0.108 4.213 4.320 0.001 0.000 0.216 203 A C 2.619 180.114 177.584 -0.148 0.000 1.186 203 A CA 1.872 53.877 52.037 -0.053 0.000 0.620 203 A CB -1.363 17.624 19.000 -0.021 0.000 0.822 203 A HN 0.572 nan 8.150 nan 0.000 0.443 204 A N -0.582 122.145 122.820 -0.156 0.000 1.865 204 A HA -0.062 4.258 4.320 0.001 0.000 0.217 204 A C 2.265 179.707 177.584 -0.237 0.000 1.191 204 A CA 1.984 53.939 52.037 -0.137 0.000 0.623 204 A CB -1.150 17.812 19.000 -0.063 0.000 0.826 204 A HN 0.431 nan 8.150 nan 0.000 0.444 205 V N 0.131 119.730 119.914 -0.525 0.000 2.287 205 V HA -0.262 3.858 4.120 0.001 0.000 0.248 205 V C 2.612 178.469 176.094 -0.396 0.000 1.053 205 V CA 2.538 64.412 62.300 -0.710 0.000 1.027 205 V CB -0.620 30.373 31.823 -1.384 0.000 0.646 205 V HN 0.587 nan 8.190 nan 0.000 0.447 206 K N 0.365 120.514 120.400 -0.419 0.000 2.152 206 K HA -0.159 4.161 4.320 0.001 0.000 0.206 206 K C 1.869 178.390 176.600 -0.131 0.000 1.048 206 K CA 1.592 57.710 56.287 -0.281 0.000 0.933 206 K CB -0.208 32.099 32.500 -0.323 0.000 0.721 206 K HN 0.577 nan 8.250 nan 0.000 0.447 207 E N -1.814 118.322 120.200 -0.106 0.000 2.474 207 E HA 0.132 4.483 4.350 0.001 0.000 0.195 207 E C 0.612 177.207 176.600 -0.008 0.000 1.039 207 E CA 0.369 56.743 56.400 -0.044 0.000 0.881 207 E CB 0.427 30.107 29.700 -0.034 0.000 0.970 207 E HN 0.481 nan 8.360 nan 0.000 0.486 208 G N 2.696 111.508 108.800 0.020 0.000 2.189 208 G HA2 -0.311 3.650 3.960 0.001 0.000 0.267 208 G HA3 -0.311 3.650 3.960 0.001 0.000 0.267 208 G C 0.262 175.203 174.900 0.069 0.000 0.975 208 G CA 1.162 46.313 45.100 0.086 0.000 0.644 208 G HN 0.250 nan 8.290 nan 0.000 0.537 209 K N 0.234 120.660 120.400 0.044 0.000 2.532 209 K HA 0.609 4.930 4.320 0.001 0.000 0.265 209 K C 0.210 176.834 176.600 0.039 0.000 0.948 209 K CA -1.109 55.206 56.287 0.046 0.000 0.842 209 K CB 1.266 33.781 32.500 0.024 0.000 1.392 209 K HN 0.815 nan 8.250 nan 0.000 0.436 210 L N 0.532 121.790 121.223 0.059 0.000 2.462 210 L HA 0.439 4.780 4.340 0.001 0.000 0.272 210 L C 0.372 177.260 176.870 0.030 0.000 1.166 210 L CA -0.913 53.959 54.840 0.053 0.000 0.880 210 L CB 0.506 42.615 42.059 0.084 0.000 1.142 210 L HN 0.474 nan 8.230 nan 0.000 0.473 211 V N 0.906 120.825 119.914 0.009 0.000 3.096 211 V HA 0.724 4.845 4.120 0.001 0.000 0.319 211 V C 0.125 176.213 176.094 -0.010 0.000 1.103 211 V CA -0.375 61.922 62.300 -0.003 0.000 1.016 211 V CB 1.929 33.740 31.823 -0.019 0.000 1.090 211 V HN 0.846 nan 8.190 nan 0.000 0.449 212 T N 3.830 118.375 114.554 -0.015 0.000 2.786 212 T HA 0.567 4.918 4.350 0.001 0.000 0.283 212 T C -0.638 174.033 174.700 -0.048 0.000 0.992 212 T CA -0.245 61.842 62.100 -0.022 0.000 0.954 212 T CB 1.020 69.888 68.868 -0.000 0.000 0.934 212 T HN 0.584 nan 8.240 nan 0.000 0.440 213 L N 7.069 128.241 121.223 -0.085 0.000 2.500 213 L HA 0.228 4.569 4.340 0.001 0.000 0.272 213 L C -0.742 176.089 176.870 -0.066 0.000 1.149 213 L CA -1.711 53.057 54.840 -0.120 0.000 0.897 213 L CB 0.407 42.348 42.059 -0.197 0.000 1.178 213 L HN 0.409 nan 8.230 nan 0.000 0.473 214 P HA -0.154 nan 4.420 nan 0.000 0.218 214 P C 0.030 177.319 177.300 -0.019 0.000 1.148 214 P CA 1.245 64.332 63.100 -0.021 0.000 0.822 214 P CB 0.538 32.233 31.700 -0.008 0.000 0.784 215 K N -0.776 119.605 120.400 -0.032 0.000 2.502 215 K HA 0.425 4.745 4.320 0.001 0.000 0.257 215 K C -0.848 175.725 176.600 -0.045 0.000 0.938 215 K CA -0.849 55.424 56.287 -0.022 0.000 0.819 215 K CB 2.067 34.566 32.500 -0.003 0.000 1.333 215 K HN -0.245 nan 8.250 nan 0.000 0.434 216 I N 2.957 123.508 120.570 -0.031 0.000 2.269 216 I HA 0.041 4.212 4.170 0.001 0.000 0.293 216 I C 1.232 177.340 176.117 -0.014 0.000 1.106 216 I CA 0.300 61.575 61.300 -0.042 0.000 1.248 216 I CB 0.472 38.457 38.000 -0.025 0.000 1.444 216 I HN 0.706 nan 8.210 nan 0.000 0.497 217 T N 3.014 117.559 114.554 -0.014 0.000 3.144 217 T HA 0.053 4.404 4.350 0.001 0.000 0.249 217 T C 0.895 175.627 174.700 0.054 0.000 1.089 217 T CA 0.059 62.177 62.100 0.029 0.000 0.989 217 T CB 0.081 68.983 68.868 0.056 0.000 0.992 217 T HN 0.509 nan 8.240 nan 0.000 0.540 218 S N -0.023 115.699 115.700 0.037 0.000 2.672 218 S HA 0.375 4.846 4.470 0.001 0.000 0.276 218 S C 1.649 176.276 174.600 0.046 0.000 1.207 218 S CA -0.303 57.933 58.200 0.059 0.000 1.002 218 S CB 1.359 64.590 63.200 0.051 0.000 0.998 218 S HN 0.316 nan 8.310 nan 0.000 0.542 219 V N 1.152 121.096 119.914 0.049 0.000 2.951 219 V HA 0.364 4.484 4.120 0.001 0.000 0.255 219 V C 1.228 177.342 176.094 0.034 0.000 1.088 219 V CA 0.984 63.307 62.300 0.039 0.000 1.109 219 V CB -1.296 30.549 31.823 0.038 0.000 0.724 219 V HN 0.856 nan 8.190 nan 0.000 0.471 220 A N 1.491 124.331 122.820 0.034 0.000 3.048 220 A HA 0.289 4.610 4.320 0.001 0.000 0.264 220 A C 1.532 179.131 177.584 0.024 0.000 1.796 220 A CA -0.306 51.748 52.037 0.029 0.000 1.445 220 A CB -0.465 18.552 19.000 0.028 0.000 1.074 220 A HN 0.369 nan 8.150 nan 0.000 0.621 221 K N 1.008 121.423 120.400 0.026 0.000 2.211 221 K HA -0.164 4.157 4.320 0.001 0.000 0.204 221 K C 1.825 178.441 176.600 0.027 0.000 1.047 221 K CA 1.411 57.713 56.287 0.024 0.000 0.935 221 K CB -0.485 32.031 32.500 0.028 0.000 0.728 221 K HN 0.670 nan 8.250 nan 0.000 0.452 222 A N 0.374 123.213 122.820 0.031 0.000 2.172 222 A HA -0.054 4.267 4.320 0.001 0.000 0.216 222 A C 1.716 179.319 177.584 0.033 0.000 1.154 222 A CA 0.846 52.907 52.037 0.039 0.000 0.701 222 A CB -0.114 18.914 19.000 0.047 0.000 0.789 222 A HN 0.099 nan 8.150 nan 0.000 0.465 223 L N -1.286 119.946 121.223 0.016 0.000 2.616 223 L HA 0.230 4.570 4.340 0.001 0.000 0.229 223 L C 1.823 178.676 176.870 -0.027 0.000 1.110 223 L CA 0.496 55.331 54.840 -0.008 0.000 0.884 223 L CB -0.347 41.710 42.059 -0.004 0.000 1.115 223 L HN 0.310 nan 8.230 nan 0.000 0.481 224 G N 0.364 109.158 108.800 -0.010 0.000 3.100 224 G HA2 0.179 4.139 3.960 0.001 0.000 0.246 224 G HA3 0.179 4.139 3.960 0.001 0.000 0.246 224 G C -0.111 174.781 174.900 -0.014 0.000 0.898 224 G CA 0.005 45.096 45.100 -0.015 0.000 1.934 224 G HN 0.055 nan 8.290 nan 0.000 0.600 225 V N 1.276 121.161 119.914 -0.048 0.000 2.304 225 V HA 0.071 4.192 4.120 0.001 0.000 0.269 225 V C 0.932 176.998 176.094 -0.048 0.000 1.036 225 V CA -0.762 61.515 62.300 -0.039 0.000 0.840 225 V CB 0.792 32.525 31.823 -0.150 0.000 1.036 225 V HN 0.457 nan 8.190 nan 0.000 0.466 226 N N 2.204 120.894 118.700 -0.016 0.000 2.322 226 N HA -0.141 4.600 4.740 0.001 0.000 0.189 226 N C 0.778 176.269 175.510 -0.032 0.000 1.012 226 N CA 1.603 54.632 53.050 -0.035 0.000 0.880 226 N CB 0.019 38.500 38.487 -0.010 0.000 0.967 226 N HN 0.725 nan 8.380 nan 0.000 0.439 227 T N -0.580 113.977 114.554 0.005 0.000 3.237 227 T HA 0.357 4.707 4.350 0.001 0.000 0.319 227 T C -0.478 174.254 174.700 0.053 0.000 1.037 227 T CA -0.989 61.126 62.100 0.026 0.000 1.048 227 T CB 0.250 69.149 68.868 0.051 0.000 1.081 227 T HN 0.024 nan 8.240 nan 0.000 0.455 228 V N 3.349 123.281 119.914 0.030 0.000 3.139 228 V HA 0.742 4.863 4.120 0.001 0.000 0.307 228 V C 1.252 177.447 176.094 0.169 0.000 1.095 228 V CA 0.141 62.447 62.300 0.011 0.000 1.160 228 V CB -0.123 31.720 31.823 0.033 0.000 1.003 228 V HN 1.118 nan 8.190 nan 0.000 0.489 229 G N 1.339 110.317 108.800 0.297 0.000 2.544 229 G HA2 0.432 4.392 3.960 0.001 0.000 0.242 229 G HA3 0.432 4.392 3.960 0.001 0.000 0.242 229 G C 0.984 176.028 174.900 0.240 0.000 1.247 229 G CA -0.130 45.234 45.100 0.441 0.000 0.840 229 G HN 1.598 nan 8.290 nan 0.000 0.578 230 A N 0.940 123.892 122.820 0.219 0.000 1.933 230 A HA -0.132 4.189 4.320 0.001 0.000 0.218 230 A C 2.257 179.925 177.584 0.140 0.000 1.175 230 A CA 2.166 54.304 52.037 0.169 0.000 0.628 230 A CB -0.442 18.652 19.000 0.156 0.000 0.814 230 A HN 0.648 nan 8.150 nan 0.000 0.444 231 Q N -0.297 119.572 119.800 0.115 0.000 2.170 231 Q HA -0.106 4.235 4.340 0.001 0.000 0.203 231 Q C 1.960 177.898 176.000 -0.103 0.000 0.976 231 Q CA 2.353 58.136 55.803 -0.033 0.000 0.858 231 Q CB -0.761 27.814 28.738 -0.272 0.000 0.907 231 Q HN 0.602 nan 8.270 nan 0.000 0.433 232 T N 0.796 115.299 114.554 -0.086 0.000 2.643 232 T HA -0.158 4.193 4.350 0.001 0.000 0.264 232 T C 1.568 176.316 174.700 0.081 0.000 1.045 232 T CA 1.337 63.354 62.100 -0.138 0.000 1.155 232 T CB -0.499 68.244 68.868 -0.209 0.000 0.863 232 T HN 0.287 nan 8.240 nan 0.000 0.420 233 L N 1.564 122.912 121.223 0.209 0.000 2.046 233 L HA -0.006 4.334 4.340 0.001 0.000 0.208 233 L C 2.366 179.448 176.870 0.354 0.000 1.077 233 L CA 1.891 56.931 54.840 0.334 0.000 0.747 233 L CB -0.623 41.596 42.059 0.266 0.000 0.896 233 L HN 0.133 nan 8.230 nan 0.000 0.432 234 K N -0.958 119.599 120.400 0.261 0.000 2.032 234 K HA -0.214 4.107 4.320 0.001 0.000 0.209 234 K C 2.017 178.767 176.600 0.250 0.000 1.048 234 K CA 1.760 58.208 56.287 0.268 0.000 0.927 234 K CB -0.230 32.363 32.500 0.155 0.000 0.712 234 K HN 0.272 nan 8.250 nan 0.000 0.441 235 L N 0.807 122.116 121.223 0.143 0.000 2.265 235 L HA -0.097 4.243 4.340 0.001 0.000 0.215 235 L C 2.006 178.956 176.870 0.133 0.000 1.117 235 L CA 1.315 56.211 54.840 0.094 0.000 0.782 235 L CB -0.842 41.205 42.059 -0.020 0.000 0.914 235 L HN 0.242 nan 8.230 nan 0.000 0.441 236 F N -0.965 118.994 119.950 0.014 0.000 2.161 236 F HA -0.307 4.221 4.527 0.001 0.000 0.300 236 F C 1.921 177.543 175.800 -0.296 0.000 1.089 236 F CA 1.555 59.472 58.000 -0.139 0.000 1.282 236 F CB -0.135 38.682 39.000 -0.304 0.000 1.010 236 F HN 0.128 nan 8.300 nan 0.000 0.485 237 Y N -0.277 120.014 120.300 -0.016 0.000 2.523 237 Y HA 0.063 4.614 4.550 0.001 0.000 0.279 237 Y C 1.978 177.814 175.900 -0.107 0.000 1.139 237 Y CA 0.545 58.566 58.100 -0.132 0.000 1.296 237 Y CB -0.268 38.197 38.460 0.008 0.000 1.045 237 Y HN 0.145 nan 8.280 nan 0.000 0.538 238 E N -1.357 118.879 120.200 0.061 0.000 2.364 238 E HA 0.007 4.358 4.350 0.001 0.000 0.196 238 E C -0.095 176.529 176.600 0.040 0.000 0.990 238 E CA 0.187 56.620 56.400 0.056 0.000 0.886 238 E CB 0.351 30.104 29.700 0.088 0.000 0.866 238 E HN 0.327 nan 8.360 nan 0.000 0.493 239 H N 0.199 119.208 119.070 -0.102 0.000 2.690 239 H HA 0.218 4.774 4.556 0.001 0.000 0.368 239 H C -2.556 172.661 175.328 -0.186 0.000 1.150 239 H CA -2.512 53.476 56.048 -0.099 0.000 1.174 239 H CB 1.880 31.611 29.762 -0.050 0.000 1.684 239 H HN -0.236 nan 8.280 nan 0.000 0.538 240 P HA 0.116 nan 4.420 nan 0.000 0.267 240 P C -0.820 176.371 177.300 -0.183 0.000 1.328 240 P CA 0.570 63.437 63.100 -0.387 0.000 0.990 240 P CB -0.034 31.447 31.700 -0.366 0.000 1.168 241 I N 4.181 124.610 120.570 -0.236 0.000 2.436 241 I HA 0.335 4.506 4.170 0.001 0.000 0.289 241 I C 0.022 176.149 176.117 0.016 0.000 1.010 241 I CA -1.034 60.292 61.300 0.043 0.000 1.098 241 I CB 1.454 39.627 38.000 0.287 0.000 1.266 241 I HN 0.078 nan 8.210 nan 0.000 0.434 242 F N 3.847 123.916 119.950 0.198 0.000 2.410 242 F HA 0.275 4.803 4.527 0.001 0.000 0.349 242 F C 0.830 176.767 175.800 0.228 0.000 1.117 242 F CA -0.265 57.848 58.000 0.189 0.000 1.104 242 F CB 1.639 40.696 39.000 0.095 0.000 1.122 242 F HN 0.296 nan 8.300 nan 0.000 0.483 243 S N 3.198 119.110 115.700 0.354 0.000 2.420 243 S HA 0.440 4.911 4.470 0.001 0.000 0.313 243 S C -0.551 174.170 174.600 0.202 0.000 1.079 243 S CA -0.419 57.917 58.200 0.227 0.000 1.104 243 S CB 0.073 63.201 63.200 -0.120 0.000 0.969 243 S HN 0.576 nan 8.310 nan 0.000 0.471 244 E N 2.244 122.490 120.200 0.078 0.000 2.227 244 E HA 0.611 4.962 4.350 0.001 0.000 0.268 244 E C -1.344 175.125 176.600 -0.218 0.000 0.907 244 E CA -0.591 55.756 56.400 -0.089 0.000 0.786 244 E CB 2.037 31.732 29.700 -0.009 0.000 1.191 244 E HN 0.393 nan 8.360 nan 0.000 0.411 245 V N 4.199 123.917 119.914 -0.328 0.000 2.588 245 V HA 0.629 4.749 4.120 0.001 0.000 0.304 245 V C -1.115 174.921 176.094 -0.097 0.000 1.042 245 V CA -0.581 61.585 62.300 -0.224 0.000 0.877 245 V CB 1.301 32.929 31.823 -0.324 0.000 0.996 245 V HN 0.628 nan 8.190 nan 0.000 0.425 246 I N 4.972 125.525 120.570 -0.028 0.000 2.846 246 I HA 0.661 4.832 4.170 0.001 0.000 0.307 246 I C 0.436 176.575 176.117 0.037 0.000 1.053 246 I CA 0.211 61.509 61.300 -0.004 0.000 1.050 246 I CB 2.646 40.645 38.000 -0.003 0.000 1.239 246 I HN 0.856 nan 8.210 nan 0.000 0.439 247 S N 2.521 118.237 115.700 0.027 0.000 2.603 247 S HA 0.218 4.689 4.470 0.001 0.000 0.268 247 S C 0.562 175.192 174.600 0.050 0.000 1.317 247 S CA -0.401 57.826 58.200 0.046 0.000 1.012 247 S CB 0.833 64.035 63.200 0.003 0.000 0.926 247 S HN 0.586 nan 8.310 nan 0.000 0.539 248 D N 1.189 121.629 120.400 0.067 0.000 2.149 248 D HA -0.107 4.534 4.640 0.001 0.000 0.198 248 D C 1.983 178.303 176.300 0.032 0.000 0.990 248 D CA 1.558 55.591 54.000 0.054 0.000 0.839 248 D CB -0.363 40.474 40.800 0.063 0.000 0.948 248 D HN 0.634 nan 8.370 nan 0.000 0.460 249 Q N 0.673 120.487 119.800 0.022 0.000 2.030 249 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 249 Q C 2.077 178.081 176.000 0.006 0.000 0.986 249 Q CA 1.298 57.107 55.803 0.009 0.000 0.843 249 Q CB -0.244 28.494 28.738 0.000 0.000 0.904 249 Q HN 0.436 nan 8.270 nan 0.000 0.420 250 E N -0.345 119.860 120.200 0.010 0.000 2.160 250 E HA -0.183 4.168 4.350 0.001 0.000 0.195 250 E C 1.798 178.413 176.600 0.024 0.000 0.991 250 E CA 0.917 57.325 56.400 0.015 0.000 0.810 250 E CB -0.152 29.558 29.700 0.018 0.000 0.742 250 E HN 0.402 nan 8.360 nan 0.000 0.466 251 A N 0.614 123.449 122.820 0.025 0.000 1.897 251 A HA -0.086 4.235 4.320 0.001 0.000 0.215 251 A C 2.429 180.025 177.584 0.020 0.000 1.181 251 A CA 0.816 52.870 52.037 0.027 0.000 0.620 251 A CB -0.370 18.646 19.000 0.027 0.000 0.821 251 A HN 0.112 nan 8.150 nan 0.000 0.443 252 V N -0.543 119.380 119.914 0.014 0.000 2.515 252 V HA -0.169 3.952 4.120 0.001 0.000 0.250 252 V C 2.638 178.725 176.094 -0.011 0.000 1.058 252 V CA 2.289 64.594 62.300 0.008 0.000 1.064 252 V CB -0.978 30.851 31.823 0.009 0.000 0.675 252 V HN 0.565 nan 8.190 nan 0.000 0.461 253 T N 0.139 114.678 114.554 -0.025 0.000 2.867 253 T HA -0.093 4.258 4.350 0.001 0.000 0.268 253 T C 1.999 176.618 174.700 -0.135 0.000 1.057 253 T CA 1.470 63.530 62.100 -0.067 0.000 1.136 253 T CB -0.207 68.627 68.868 -0.056 0.000 0.874 253 T HN 0.565 nan 8.240 nan 0.000 0.466 254 A N 0.922 123.696 122.820 -0.077 0.000 1.929 254 A HA 0.053 4.374 4.320 0.001 0.000 0.216 254 A C 2.195 179.776 177.584 -0.004 0.000 1.176 254 A CA 0.923 52.917 52.037 -0.071 0.000 0.628 254 A CB -0.597 18.505 19.000 0.171 0.000 0.816 254 A HN 0.535 nan 8.150 nan 0.000 0.444 255 I N -0.658 119.929 120.570 0.029 0.000 2.163 255 I HA -0.283 3.888 4.170 0.001 0.000 0.243 255 I C 2.572 178.729 176.117 0.066 0.000 1.085 255 I CA 1.901 63.249 61.300 0.079 0.000 1.347 255 I CB -0.371 37.660 38.000 0.051 0.000 1.044 255 I HN 0.483 nan 8.210 nan 0.000 0.408 256 E N 1.148 121.342 120.200 -0.010 0.000 2.077 256 E HA -0.242 4.109 4.350 0.001 0.000 0.193 256 E C 2.169 178.729 176.600 -0.068 0.000 0.989 256 E CA 1.358 57.738 56.400 -0.035 0.000 0.800 256 E CB 0.146 29.813 29.700 -0.055 0.000 0.746 256 E HN 0.395 nan 8.360 nan 0.000 0.452 257 K N -0.453 119.839 120.400 -0.180 0.000 2.062 257 K HA -0.109 4.211 4.320 0.001 0.000 0.205 257 K C 1.986 178.568 176.600 -0.031 0.000 1.051 257 K CA 0.942 57.072 56.287 -0.261 0.000 0.941 257 K CB -0.202 31.811 32.500 -0.812 0.000 0.719 257 K HN 0.097 nan 8.250 nan 0.000 0.440 258 F N 1.247 121.160 119.950 -0.061 0.000 2.146 258 F HA -0.172 4.356 4.527 0.001 0.000 0.298 258 F C 2.126 177.964 175.800 0.064 0.000 1.096 258 F CA 0.827 58.905 58.000 0.129 0.000 1.275 258 F CB -0.359 38.755 39.000 0.190 0.000 1.008 258 F HN -0.229 nan 8.300 nan 0.000 0.480 259 V N -0.125 119.831 119.914 0.070 0.000 2.490 259 V HA -0.252 3.868 4.120 0.001 0.000 0.250 259 V C 1.769 177.813 176.094 -0.083 0.000 1.061 259 V CA 2.574 64.859 62.300 -0.026 0.000 1.064 259 V CB -0.461 31.378 31.823 0.027 0.000 0.670 259 V HN 0.246 nan 8.190 nan 0.000 0.461 260 D N -0.383 119.981 120.400 -0.061 0.000 2.183 260 D HA -0.066 4.575 4.640 0.001 0.000 0.205 260 D C 1.852 178.105 176.300 -0.079 0.000 0.962 260 D CA 1.164 55.129 54.000 -0.059 0.000 0.849 260 D CB -0.166 40.611 40.800 -0.039 0.000 0.978 260 D HN 0.473 nan 8.370 nan 0.000 0.488 261 D N 0.299 120.644 120.400 -0.092 0.000 2.123 261 D HA -0.058 4.583 4.640 0.001 0.000 0.200 261 D C 1.119 177.297 176.300 -0.204 0.000 0.976 261 D CA 0.949 54.896 54.000 -0.088 0.000 0.831 261 D CB 0.199 41.022 40.800 0.038 0.000 0.974 261 D HN 0.148 nan 8.370 nan 0.000 0.469 262 E N -0.165 119.779 120.200 -0.427 0.000 2.758 262 E HA 0.102 4.453 4.350 0.001 0.000 0.215 262 E C -0.148 176.251 176.600 -0.335 0.000 0.985 262 E CA -0.186 55.948 56.400 -0.443 0.000 1.102 262 E CB 1.064 30.321 29.700 -0.738 0.000 1.042 262 E HN -0.067 nan 8.360 nan 0.000 0.480 263 K N 0.413 120.665 120.400 -0.246 0.000 3.088 263 K HA -0.157 4.163 4.320 0.001 0.000 0.273 263 K C -0.312 176.227 176.600 -0.102 0.000 1.111 263 K CA 0.517 56.722 56.287 -0.137 0.000 0.803 263 K CB -1.144 31.301 32.500 -0.092 0.000 1.226 263 K HN 0.190 nan 8.250 nan 0.000 0.485 264 I N 0.716 121.205 120.570 -0.135 0.000 2.406 264 I HA 0.272 4.442 4.170 0.001 0.000 0.290 264 I C -0.282 175.915 176.117 0.133 0.000 0.999 264 I CA -1.164 60.151 61.300 0.025 0.000 1.124 264 I CB 1.476 39.562 38.000 0.143 0.000 1.289 264 I HN -0.060 nan 8.210 nan 0.000 0.441 265 L N 8.855 130.146 121.223 0.114 0.000 2.255 265 L HA 0.491 4.832 4.340 0.001 0.000 0.289 265 L C -0.108 176.842 176.870 0.134 0.000 1.046 265 L CA -0.205 54.706 54.840 0.119 0.000 0.816 265 L CB 0.932 43.030 42.059 0.065 0.000 1.197 265 L HN 0.430 nan 8.230 nan 0.000 0.427 266 V N 2.237 122.250 119.914 0.166 0.000 3.093 266 V HA 0.762 4.882 4.120 0.001 0.000 0.320 266 V C -0.101 176.036 176.094 0.071 0.000 1.093 266 V CA -0.689 61.678 62.300 0.111 0.000 1.016 266 V CB 1.615 33.490 31.823 0.087 0.000 1.096 266 V HN 0.853 nan 8.190 nan 0.000 0.452 267 E N 1.746 121.976 120.200 0.050 0.000 2.292 267 E HA 0.479 4.830 4.350 0.001 0.000 0.258 267 E C -2.217 174.401 176.600 0.030 0.000 1.115 267 E CA -1.847 54.577 56.400 0.040 0.000 0.929 267 E CB 0.701 30.424 29.700 0.038 0.000 1.161 267 E HN 0.384 nan 8.360 nan 0.000 0.453 268 P HA -0.283 nan 4.420 nan 0.000 0.216 268 P C 1.233 178.544 177.300 0.018 0.000 1.157 268 P CA 2.571 65.686 63.100 0.024 0.000 0.880 268 P CB -0.123 31.593 31.700 0.028 0.000 0.791 269 A N -1.477 121.356 122.820 0.023 0.000 1.986 269 A HA -0.287 4.034 4.320 0.001 0.000 0.220 269 A C 2.456 180.040 177.584 0.001 0.000 1.171 269 A CA 2.042 54.091 52.037 0.020 0.000 0.640 269 A CB -1.831 17.193 19.000 0.040 0.000 0.811 269 A HN 0.342 nan 8.150 nan 0.000 0.451 270 C N -1.252 118.045 119.300 -0.005 0.000 2.504 270 C HA 0.273 4.734 4.460 0.001 0.000 0.279 270 C C 2.855 177.797 174.990 -0.080 0.000 1.358 270 C CA 0.657 59.645 59.018 -0.049 0.000 1.747 270 C CB -1.391 26.323 27.740 -0.042 0.000 2.037 270 C HN 0.611 nan 8.230 nan 0.000 0.503 271 G N 0.283 109.061 108.800 -0.037 0.000 2.448 271 G HA2 -0.013 3.947 3.960 0.001 0.000 0.219 271 G HA3 -0.013 3.947 3.960 0.001 0.000 0.219 271 G C 1.879 176.774 174.900 -0.007 0.000 1.127 271 G CA 1.029 46.119 45.100 -0.016 0.000 0.766 271 G HN 0.687 nan 8.290 nan 0.000 0.552 272 A N 1.091 123.902 122.820 -0.015 0.000 1.898 272 A HA 0.315 4.636 4.320 0.001 0.000 0.216 272 A C 2.786 180.349 177.584 -0.035 0.000 1.181 272 A CA 2.099 54.129 52.037 -0.012 0.000 0.620 272 A CB -0.658 18.338 19.000 -0.007 0.000 0.819 272 A HN 0.678 nan 8.150 nan 0.000 0.442 273 A N -0.340 122.439 122.820 -0.069 0.000 1.897 273 A HA 0.057 4.377 4.320 0.001 0.000 0.215 273 A C 2.136 179.651 177.584 -0.114 0.000 1.181 273 A CA 1.302 53.281 52.037 -0.096 0.000 0.620 273 A CB -0.574 18.347 19.000 -0.132 0.000 0.821 273 A HN 0.444 nan 8.150 nan 0.000 0.443 274 L N -0.500 120.643 121.223 -0.134 0.000 2.083 274 L HA -0.208 4.132 4.340 0.001 0.000 0.209 274 L C 2.998 179.828 176.870 -0.066 0.000 1.083 274 L CA 0.988 55.733 54.840 -0.158 0.000 0.752 274 L CB -0.525 41.455 42.059 -0.131 0.000 0.899 274 L HN 0.424 nan 8.230 nan 0.000 0.433 275 A N 0.136 122.976 122.820 0.033 0.000 2.084 275 A HA -0.232 4.088 4.320 0.001 0.000 0.221 275 A C 2.505 180.087 177.584 -0.004 0.000 1.161 275 A CA 1.613 53.693 52.037 0.072 0.000 0.653 275 A CB -0.652 18.377 19.000 0.049 0.000 0.802 275 A HN 0.440 nan 8.150 nan 0.000 0.457 276 A N -0.820 121.964 122.820 -0.060 0.000 2.024 276 A HA 0.021 4.341 4.320 0.001 0.000 0.220 276 A C 2.281 179.802 177.584 -0.106 0.000 1.164 276 A CA 2.055 54.042 52.037 -0.083 0.000 0.643 276 A CB -0.606 18.336 19.000 -0.097 0.000 0.806 276 A HN 1.128 nan 8.150 nan 0.000 0.451 277 V N -2.615 117.207 119.914 -0.154 0.000 2.806 277 V HA 0.021 4.141 4.120 0.001 0.000 0.239 277 V C 1.989 178.004 176.094 -0.132 0.000 1.113 277 V CA 0.868 63.053 62.300 -0.192 0.000 1.137 277 V CB -0.687 30.955 31.823 -0.302 0.000 0.865 277 V HN 0.574 nan 8.190 nan 0.000 0.482 278 Y N 1.087 121.379 120.300 -0.013 0.000 2.181 278 Y HA -0.132 4.419 4.550 0.001 0.000 0.288 278 Y C 2.693 178.586 175.900 -0.012 0.000 1.146 278 Y CA 1.782 59.881 58.100 -0.002 0.000 1.164 278 Y CB -0.050 38.415 38.460 0.009 0.000 0.982 278 Y HN 0.296 nan 8.280 nan 0.000 0.515 279 S N -1.009 114.769 115.700 0.130 0.000 2.593 279 S HA 0.142 4.612 4.470 0.001 0.000 0.217 279 S C 1.381 175.991 174.600 0.017 0.000 0.966 279 S CA 0.626 58.862 58.200 0.060 0.000 0.914 279 S CB -0.112 63.109 63.200 0.035 0.000 0.776 279 S HN 0.685 nan 8.310 nan 0.000 0.523 280 G N 1.119 109.920 108.800 0.003 0.000 2.221 280 G HA2 -0.267 3.693 3.960 0.001 0.000 0.265 280 G HA3 -0.267 3.693 3.960 0.001 0.000 0.265 280 G C 0.701 175.572 174.900 -0.050 0.000 1.041 280 G CA 0.386 45.470 45.100 -0.026 0.000 0.807 280 G HN 0.395 nan 8.290 nan 0.000 0.502 281 V N 0.318 120.195 119.914 -0.061 0.000 2.358 281 V HA -0.234 3.887 4.120 0.001 0.000 0.246 281 V C 3.076 179.094 176.094 -0.126 0.000 1.047 281 V CA 2.568 64.818 62.300 -0.083 0.000 1.035 281 V CB -0.646 31.129 31.823 -0.080 0.000 0.658 281 V HN 1.046 nan 8.190 nan 0.000 0.452 282 V N -2.231 117.600 119.914 -0.139 0.000 2.343 282 V HA -0.257 3.864 4.120 0.001 0.000 0.247 282 V C 2.276 178.279 176.094 -0.151 0.000 1.051 282 V CA 2.167 64.361 62.300 -0.177 0.000 1.036 282 V CB -1.651 30.075 31.823 -0.161 0.000 0.654 282 V HN 0.540 nan 8.190 nan 0.000 0.451 283 C N -0.122 119.113 119.300 -0.108 0.000 2.422 283 C HA -0.046 4.415 4.460 0.001 0.000 0.279 283 C C 2.953 177.895 174.990 -0.080 0.000 1.305 283 C CA 1.470 60.437 59.018 -0.085 0.000 1.757 283 C CB -1.445 26.259 27.740 -0.061 0.000 1.962 283 C HN 0.589 nan 8.230 nan 0.000 0.499 284 R N 0.589 121.039 120.500 -0.082 0.000 2.075 284 R HA -0.019 4.322 4.340 0.001 0.000 0.232 284 R C 2.068 178.319 176.300 -0.083 0.000 1.126 284 R CA 1.183 57.243 56.100 -0.067 0.000 0.963 284 R CB -0.351 29.916 30.300 -0.056 0.000 0.858 284 R HN 0.523 nan 8.270 nan 0.000 0.435 285 L N 0.372 121.510 121.223 -0.142 0.000 2.141 285 L HA -0.179 4.162 4.340 0.001 0.000 0.209 285 L C 2.490 179.278 176.870 -0.137 0.000 1.094 285 L CA 1.353 56.076 54.840 -0.195 0.000 0.763 285 L CB -0.343 41.448 42.059 -0.447 0.000 0.908 285 L HN 0.280 nan 8.230 nan 0.000 0.437 286 Q N -0.325 119.401 119.800 -0.123 0.000 2.096 286 Q HA -0.096 4.245 4.340 0.001 0.000 0.197 286 Q C 2.481 178.449 176.000 -0.053 0.000 0.964 286 Q CA 1.321 57.073 55.803 -0.085 0.000 0.838 286 Q CB -0.156 28.531 28.738 -0.085 0.000 0.906 286 Q HN 0.524 nan 8.270 nan 0.000 0.444 287 A N 1.318 124.109 122.820 -0.050 0.000 1.972 287 A HA -0.208 4.112 4.320 0.001 0.000 0.219 287 A C 1.627 179.199 177.584 -0.021 0.000 1.169 287 A CA 1.392 53.409 52.037 -0.033 0.000 0.635 287 A CB -0.291 18.690 19.000 -0.031 0.000 0.810 287 A HN 0.309 nan 8.150 nan 0.000 0.446 288 E N -1.486 118.703 120.200 -0.019 0.000 2.481 288 E HA 0.302 4.652 4.350 0.001 0.000 0.195 288 E C 0.869 177.475 176.600 0.011 0.000 1.047 288 E CA 0.377 56.778 56.400 0.001 0.000 0.867 288 E CB -0.118 29.589 29.700 0.012 0.000 0.858 288 E HN 0.761 nan 8.360 nan 0.000 0.513 289 A N 1.057 123.876 122.820 -0.001 0.000 2.952 289 A HA -0.279 4.041 4.320 0.001 0.000 0.252 289 A C 1.297 178.903 177.584 0.036 0.000 1.323 289 A CA 1.126 53.168 52.037 0.008 0.000 0.957 289 A CB -1.809 17.195 19.000 0.008 0.000 1.130 289 A HN 0.289 nan 8.150 nan 0.000 0.799 290 R N -1.222 119.316 120.500 0.064 0.000 2.246 290 R HA 0.344 4.684 4.340 0.001 0.000 0.199 290 R C 0.494 176.912 176.300 0.198 0.000 0.984 290 R CA 0.674 56.881 56.100 0.178 0.000 1.015 290 R CB 0.188 30.687 30.300 0.332 0.000 0.930 290 R HN 0.618 nan 8.270 nan 0.000 0.475 291 L N 2.246 123.485 121.223 0.027 0.000 2.365 291 L HA 0.221 4.561 4.340 0.001 0.000 0.273 291 L C -0.033 176.817 176.870 -0.032 0.000 1.000 291 L CA -0.939 53.885 54.840 -0.028 0.000 0.819 291 L CB 2.290 44.243 42.059 -0.177 0.000 1.284 291 L HN 0.073 nan 8.230 nan 0.000 0.418 292 Q N 1.372 121.155 119.800 -0.027 0.000 2.454 292 Q HA 0.334 4.675 4.340 0.001 0.000 0.247 292 Q C -1.119 174.851 176.000 -0.050 0.000 1.028 292 Q CA -0.307 55.476 55.803 -0.034 0.000 0.910 292 Q CB 0.679 29.397 28.738 -0.034 0.000 1.276 292 Q HN 0.454 nan 8.270 nan 0.000 0.489 293 T N 2.218 116.746 114.554 -0.043 0.000 3.011 293 T HA 0.404 4.754 4.350 0.001 0.000 0.303 293 T C -2.258 172.418 174.700 -0.040 0.000 0.997 293 T CA -1.092 60.980 62.100 -0.047 0.000 1.007 293 T CB 1.260 70.103 68.868 -0.042 0.000 1.017 293 T HN 0.651 nan 8.240 nan 0.000 0.443 294 P HA 0.452 nan 4.420 nan 0.000 0.274 294 P C -1.053 176.206 177.300 -0.068 0.000 1.231 294 P CA -0.730 62.338 63.100 -0.054 0.000 0.790 294 P CB 0.864 32.534 31.700 -0.050 0.000 0.951 295 L N 1.831 123.005 121.223 -0.083 0.000 2.307 295 L HA 0.579 4.920 4.340 0.001 0.000 0.282 295 L C 0.088 176.883 176.870 -0.126 0.000 1.051 295 L CA -0.716 54.062 54.840 -0.103 0.000 0.804 295 L CB 0.983 42.974 42.059 -0.113 0.000 1.197 295 L HN 0.646 nan 8.230 nan 0.000 0.431 296 A N 3.000 125.735 122.820 -0.141 0.000 2.425 296 A HA 0.422 4.743 4.320 0.001 0.000 0.242 296 A C 0.420 177.858 177.584 -0.243 0.000 1.077 296 A CA 0.188 52.120 52.037 -0.175 0.000 0.781 296 A CB -0.288 18.603 19.000 -0.182 0.000 1.020 296 A HN 1.041 nan 8.150 nan 0.000 0.494 297 S N 1.044 116.552 115.700 -0.320 0.000 2.784 297 S HA 0.181 4.652 4.470 0.001 0.000 0.322 297 S C -0.014 174.280 174.600 -0.510 0.000 1.234 297 S CA 0.202 58.078 58.200 -0.540 0.000 1.064 297 S CB -0.981 61.645 63.200 -0.957 0.000 0.787 297 S HN 1.514 nan 8.310 nan 0.000 0.506 298 L N 2.193 123.173 121.223 -0.404 0.000 2.379 298 L HA 0.856 5.196 4.340 0.001 0.000 0.269 298 L C -0.409 176.325 176.870 -0.227 0.000 1.084 298 L CA -1.000 53.679 54.840 -0.268 0.000 0.802 298 L CB 0.894 42.841 42.059 -0.187 0.000 1.175 298 L HN 0.416 nan 8.230 nan 0.000 0.448 299 V N 3.199 123.045 119.914 -0.113 0.000 2.398 299 V HA 0.475 4.596 4.120 0.001 0.000 0.286 299 V C -0.094 175.989 176.094 -0.019 0.000 1.026 299 V CA -0.569 61.726 62.300 -0.008 0.000 0.868 299 V CB 1.627 33.485 31.823 0.059 0.000 0.982 299 V HN 0.655 nan 8.190 nan 0.000 0.443 300 V N 6.519 126.428 119.914 -0.008 0.000 2.370 300 V HA 0.416 4.537 4.120 0.001 0.000 0.279 300 V C 0.165 176.228 176.094 -0.052 0.000 1.029 300 V CA -0.434 61.833 62.300 -0.055 0.000 0.870 300 V CB 1.551 33.323 31.823 -0.085 0.000 0.984 300 V HN 0.660 nan 8.190 nan 0.000 0.451 301 I N 5.318 125.832 120.570 -0.092 0.000 2.347 301 I HA 0.124 4.294 4.170 0.001 0.000 0.294 301 I C 0.120 176.155 176.117 -0.136 0.000 1.090 301 I CA -0.141 61.090 61.300 -0.114 0.000 1.314 301 I CB 1.192 39.074 38.000 -0.197 0.000 1.423 301 I HN 0.321 nan 8.210 nan 0.000 0.503 302 V N 7.023 126.890 119.914 -0.078 0.000 2.287 302 V HA -0.053 4.068 4.120 0.001 0.000 0.246 302 V C 1.345 177.427 176.094 -0.019 0.000 1.165 302 V CA -0.306 61.945 62.300 -0.082 0.000 1.088 302 V CB -0.092 31.731 31.823 0.001 0.000 1.242 302 V HN 1.060 nan 8.190 nan 0.000 0.497 303 C N 1.865 121.136 119.300 -0.047 0.000 2.411 303 C HA 0.222 4.683 4.460 0.001 0.000 0.279 303 C C 1.912 177.021 174.990 0.197 0.000 1.288 303 C CA 0.304 59.394 59.018 0.119 0.000 1.764 303 C CB -1.584 26.198 27.740 0.070 0.000 1.974 303 C HN 1.182 nan 8.230 nan 0.000 0.498 304 G N 0.718 109.574 108.800 0.093 0.000 2.728 304 G HA2 0.363 4.324 3.960 0.001 0.000 0.269 304 G HA3 0.363 4.324 3.960 0.001 0.000 0.269 304 G C 0.483 175.429 174.900 0.076 0.000 1.334 304 G CA 0.705 45.858 45.100 0.089 0.000 0.974 304 G HN 2.772 nan 8.290 nan 0.000 0.550 305 G N -2.509 106.329 108.800 0.063 0.000 2.617 305 G HA2 0.409 4.369 3.960 0.001 0.000 0.686 305 G HA3 0.409 4.369 3.960 0.001 0.000 0.686 305 G C 0.384 175.302 174.900 0.030 0.000 1.214 305 G CA 0.617 45.743 45.100 0.043 0.000 0.796 305 G HN 1.881 nan 8.290 nan 0.000 0.654 306 S N 0.031 115.743 115.700 0.019 0.000 2.502 306 S HA 0.088 4.558 4.470 0.001 0.000 0.215 306 S C 1.147 175.760 174.600 0.021 0.000 1.009 306 S CA -0.057 58.152 58.200 0.016 0.000 0.908 306 S CB 0.155 63.358 63.200 0.006 0.000 0.801 306 S HN 0.637 nan 8.310 nan 0.000 0.505 307 N N 2.159 120.873 118.700 0.024 0.000 3.167 307 N HA 0.283 5.024 4.740 0.001 0.000 0.318 307 N C -0.707 174.820 175.510 0.028 0.000 1.268 307 N CA 0.323 53.389 53.050 0.026 0.000 1.197 307 N CB -0.258 38.245 38.487 0.027 0.000 1.464 307 N HN 0.338 nan 8.380 nan 0.000 0.555 308 I N -0.966 119.621 120.570 0.028 0.000 2.947 308 I HA 0.409 4.579 4.170 0.001 0.000 0.301 308 I C -1.264 174.869 176.117 0.026 0.000 1.453 308 I CA -0.410 60.907 61.300 0.029 0.000 0.984 308 I CB 1.915 39.938 38.000 0.038 0.000 1.333 308 I HN 0.132 nan 8.210 nan 0.000 0.475 309 S N 4.278 119.993 115.700 0.025 0.000 2.627 309 S HA 0.413 4.883 4.470 0.001 0.000 0.268 309 S C -0.216 174.395 174.600 0.019 0.000 1.130 309 S CA -0.740 57.473 58.200 0.021 0.000 0.819 309 S CB 0.611 63.821 63.200 0.017 0.000 1.100 309 S HN 0.579 nan 8.310 nan 0.000 0.465 310 L N 1.402 122.635 121.223 0.015 0.000 2.046 310 L HA 0.138 4.478 4.340 0.001 0.000 0.208 310 L C 3.004 179.881 176.870 0.011 0.000 1.077 310 L CA 2.736 57.584 54.840 0.012 0.000 0.747 310 L CB -1.707 40.357 42.059 0.009 0.000 0.896 310 L HN 0.990 nan 8.230 nan 0.000 0.432 311 A N -1.427 121.399 122.820 0.011 0.000 1.873 311 A HA -0.239 4.081 4.320 0.001 0.000 0.215 311 A C 2.203 179.795 177.584 0.013 0.000 1.186 311 A CA 1.486 53.530 52.037 0.011 0.000 0.616 311 A CB -0.489 18.518 19.000 0.011 0.000 0.823 311 A HN 0.513 nan 8.150 nan 0.000 0.442 312 Q N -0.711 119.098 119.800 0.015 0.000 2.135 312 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 312 Q C 2.101 178.111 176.000 0.017 0.000 0.981 312 Q CA 1.231 57.044 55.803 0.017 0.000 0.856 312 Q CB -0.297 28.453 28.738 0.019 0.000 0.902 312 Q HN 0.632 nan 8.270 nan 0.000 0.425 313 L N 0.700 121.933 121.223 0.016 0.000 2.083 313 L HA -0.222 4.119 4.340 0.001 0.000 0.209 313 L C 1.932 178.808 176.870 0.011 0.000 1.083 313 L CA 1.755 56.605 54.840 0.015 0.000 0.752 313 L CB -0.410 41.658 42.059 0.016 0.000 0.899 313 L HN 0.334 nan 8.230 nan 0.000 0.433 314 Q N -0.142 119.663 119.800 0.009 0.000 2.123 314 Q HA -0.045 4.296 4.340 0.001 0.000 0.199 314 Q C 2.287 178.292 176.000 0.008 0.000 0.966 314 Q CA 1.543 57.350 55.803 0.007 0.000 0.845 314 Q CB -0.412 28.330 28.738 0.006 0.000 0.907 314 Q HN 0.607 nan 8.270 nan 0.000 0.439 315 A N 0.728 123.554 122.820 0.011 0.000 1.940 315 A HA -0.165 4.155 4.320 0.001 0.000 0.219 315 A C 2.070 179.662 177.584 0.013 0.000 1.176 315 A CA 1.150 53.194 52.037 0.012 0.000 0.631 315 A CB -0.475 18.534 19.000 0.014 0.000 0.814 315 A HN 0.258 nan 8.150 nan 0.000 0.446 316 L N -0.154 121.078 121.223 0.014 0.000 2.027 316 L HA -0.111 4.230 4.340 0.001 0.000 0.206 316 L C 2.353 179.231 176.870 0.013 0.000 1.074 316 L CA 1.986 56.836 54.840 0.016 0.000 0.745 316 L CB -0.767 41.303 42.059 0.017 0.000 0.898 316 L HN 0.372 nan 8.230 nan 0.000 0.433 317 K N -1.040 119.365 120.400 0.008 0.000 2.097 317 K HA -0.091 4.229 4.320 0.001 0.000 0.205 317 K C 2.067 178.670 176.600 0.005 0.000 1.050 317 K CA 1.259 57.548 56.287 0.004 0.000 0.938 317 K CB -0.252 32.248 32.500 0.000 0.000 0.718 317 K HN 0.309 nan 8.250 nan 0.000 0.442 318 A N 1.420 124.244 122.820 0.006 0.000 1.898 318 A HA -0.222 4.098 4.320 0.001 0.000 0.216 318 A C 2.120 179.709 177.584 0.008 0.000 1.181 318 A CA 1.345 53.386 52.037 0.006 0.000 0.620 318 A CB -0.478 18.526 19.000 0.007 0.000 0.819 318 A HN 0.343 nan 8.150 nan 0.000 0.442 319 Q N -0.605 119.202 119.800 0.012 0.000 2.224 319 Q HA -0.021 4.320 4.340 0.001 0.000 0.203 319 Q C 1.268 177.278 176.000 0.015 0.000 0.970 319 Q CA 1.055 56.867 55.803 0.015 0.000 0.865 319 Q CB -0.102 28.647 28.738 0.018 0.000 0.922 319 Q HN 0.668 nan 8.270 nan 0.000 0.445 320 L N -0.890 120.341 121.223 0.013 0.000 2.667 320 L HA 0.289 4.630 4.340 0.001 0.000 0.232 320 L C 1.013 177.886 176.870 0.006 0.000 1.138 320 L CA 0.279 55.127 54.840 0.012 0.000 0.921 320 L CB 0.418 42.486 42.059 0.013 0.000 1.180 320 L HN 0.389 nan 8.230 nan 0.000 0.487 321 G N 1.054 109.856 108.800 0.004 0.000 2.179 321 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 321 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 321 G C 0.234 175.133 174.900 -0.002 0.000 1.010 321 G CA -0.054 45.047 45.100 0.001 0.000 0.736 321 G HN 0.264 nan 8.290 nan 0.000 0.513 322 L N 0.233 121.454 121.223 -0.002 0.000 2.410 322 L HA 0.261 4.601 4.340 0.001 0.000 0.273 322 L C 0.924 177.790 176.870 -0.007 0.000 1.144 322 L CA -0.162 54.674 54.840 -0.006 0.000 0.863 322 L CB 0.379 42.434 42.059 -0.007 0.000 1.140 322 L HN 0.335 nan 8.230 nan 0.000 0.463 323 N N 3.177 121.872 118.700 -0.009 0.000 2.780 323 N HA -0.158 4.582 4.740 0.001 0.000 0.247 323 N C -0.830 174.676 175.510 -0.006 0.000 1.076 323 N CA 0.800 53.844 53.050 -0.009 0.000 0.688 323 N CB -0.642 37.839 38.487 -0.009 0.000 0.957 323 N HN 0.716 nan 8.380 nan 0.000 0.551 324 E N 0.398 120.594 120.200 -0.006 0.000 2.415 324 E HA 0.229 4.580 4.350 0.001 0.000 0.302 324 E C -0.208 176.389 176.600 -0.005 0.000 0.907 324 E CA -0.598 55.799 56.400 -0.005 0.000 0.798 324 E CB 1.498 31.196 29.700 -0.003 0.000 1.315 324 E HN 0.109 nan 8.360 nan 0.000 0.396 325 L N 4.455 125.675 121.223 -0.005 0.000 2.559 325 L HA -0.015 4.326 4.340 0.001 0.000 0.274 325 L C 1.802 178.669 176.870 -0.005 0.000 1.205 325 L CA 0.262 55.099 54.840 -0.006 0.000 0.907 325 L CB 0.052 42.107 42.059 -0.005 0.000 1.153 325 L HN 0.687 nan 8.230 nan 0.000 0.490 326 L N 4.412 125.631 121.223 -0.006 0.000 1.952 326 L HA -0.243 4.097 4.340 0.001 0.000 0.236 326 L C 1.108 177.975 176.870 -0.005 0.000 1.092 326 L CA 1.695 56.531 54.840 -0.006 0.000 0.817 326 L CB -0.055 41.999 42.059 -0.008 0.000 0.907 326 L HN 0.778 nan 8.230 nan 0.000 0.438 327 K N 0.000 120.397 120.400 -0.005 0.000 2.780 327 K HA 0.000 4.321 4.320 0.001 0.000 0.191 327 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 327 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543