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 1et7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PDLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGTIE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.598 177.584 0.024 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.062 19.000 0.103 0.000 0.831 5 T N -0.155 114.400 114.554 0.001 0.000 2.788 5 T HA 0.585 3.710 4.350 -2.041 0.000 0.287 5 T C 1.536 176.210 174.700 -0.042 0.000 1.007 5 T CA 0.347 62.439 62.100 -0.014 0.000 1.005 5 T CB 1.216 70.077 68.868 -0.013 0.000 1.012 5 T HN 2.004 nan 8.240 nan 0.000 0.530 6 A N 1.024 123.817 122.820 -0.046 0.000 1.902 6 A HA 0.158 3.253 4.320 -2.041 0.000 0.217 6 A C 2.656 180.196 177.584 -0.073 0.000 1.181 6 A CA 1.849 53.845 52.037 -0.068 0.000 0.623 6 A CB -1.566 17.403 19.000 -0.051 0.000 0.818 6 A HN 1.253 nan 8.150 nan 0.000 0.443 7 A N -0.381 122.409 122.820 -0.051 0.000 1.933 7 A HA -0.158 2.937 4.320 -2.041 0.000 0.218 7 A C 1.926 179.479 177.584 -0.051 0.000 1.175 7 A CA 1.645 53.654 52.037 -0.046 0.000 0.628 7 A CB -0.457 18.524 19.000 -0.031 0.000 0.814 7 A HN 0.648 nan 8.150 nan 0.000 0.444 8 E N -0.353 119.818 120.200 -0.049 0.000 2.072 8 E HA -0.104 3.022 4.350 -2.041 0.000 0.191 8 E C 1.854 178.409 176.600 -0.076 0.000 0.985 8 E CA 1.111 57.485 56.400 -0.043 0.000 0.801 8 E CB -0.240 29.447 29.700 -0.021 0.000 0.750 8 E HN 0.698 nan 8.360 nan 0.000 0.452 9 I N 1.053 121.543 120.570 -0.135 0.000 2.286 9 I HA -0.232 2.714 4.170 -2.041 0.000 0.248 9 I C 2.471 178.473 176.117 -0.192 0.000 1.115 9 I CA 0.814 61.960 61.300 -0.256 0.000 1.392 9 I CB -0.265 37.476 38.000 -0.430 0.000 1.065 9 I HN 0.072 nan 8.210 nan 0.000 0.418 10 A N 0.610 123.349 122.820 -0.135 0.000 2.015 10 A HA 0.005 3.101 4.320 -2.041 0.000 0.219 10 A C 2.342 179.881 177.584 -0.075 0.000 1.163 10 A CA 1.573 53.550 52.037 -0.100 0.000 0.646 10 A CB -0.481 18.473 19.000 -0.077 0.000 0.806 10 A HN 0.428 nan 8.150 nan 0.000 0.448 11 A N -0.891 121.890 122.820 -0.065 0.000 2.275 11 A HA 0.470 3.566 4.320 -2.041 0.000 0.212 11 A C 0.806 178.366 177.584 -0.041 0.000 1.201 11 A CA -0.291 51.719 52.037 -0.046 0.000 0.843 11 A CB -0.250 18.729 19.000 -0.035 0.000 0.873 11 A HN 0.410 nan 8.150 nan 0.000 0.492 12 L N 1.763 122.956 121.223 -0.050 0.000 2.439 12 L HA 0.215 3.331 4.340 -2.041 0.000 0.269 12 L C -1.794 175.056 176.870 -0.033 0.000 1.179 12 L CA -1.733 53.089 54.840 -0.030 0.000 0.828 12 L CB 0.389 42.435 42.059 -0.022 0.000 1.106 12 L HN 0.171 nan 8.230 nan 0.000 0.467 13 P HA 0.159 nan 4.420 nan 0.000 0.272 13 P C -1.085 176.195 177.300 -0.032 0.000 1.223 13 P CA -0.190 62.894 63.100 -0.026 0.000 0.784 13 P CB 0.785 32.474 31.700 -0.020 0.000 0.923 14 R N 1.063 121.536 120.500 -0.044 0.000 2.711 14 R HA 0.505 3.621 4.340 -2.041 0.000 0.284 14 R C -0.131 176.127 176.300 -0.070 0.000 0.968 14 R CA -0.742 55.322 56.100 -0.060 0.000 0.924 14 R CB 1.903 32.163 30.300 -0.067 0.000 1.162 14 R HN 0.524 nan 8.270 nan 0.000 0.465 15 Q N 1.908 121.649 119.800 -0.099 0.000 2.285 15 Q HA 0.255 3.370 4.340 -2.041 0.000 0.269 15 Q C -1.575 174.305 176.000 -0.199 0.000 1.030 15 Q CA -0.666 55.064 55.803 -0.121 0.000 0.788 15 Q CB 2.164 30.841 28.738 -0.102 0.000 1.266 15 Q HN 0.396 nan 8.270 nan 0.000 0.438 16 K N 2.801 123.089 120.400 -0.187 0.000 2.185 16 K HA 0.549 3.644 4.320 -2.041 0.000 0.269 16 K C -1.400 175.029 176.600 -0.285 0.000 0.987 16 K CA -0.506 55.638 56.287 -0.239 0.000 0.865 16 K CB 1.356 33.766 32.500 -0.151 0.000 1.090 16 K HN 0.396 nan 8.250 nan 0.000 0.450 17 V N 3.895 123.538 119.914 -0.451 0.000 2.513 17 V HA 0.243 3.138 4.120 -2.041 0.000 0.299 17 V C -0.648 175.299 176.094 -0.246 0.000 1.035 17 V CA -0.838 61.194 62.300 -0.448 0.000 0.889 17 V CB 1.699 32.994 31.823 -0.881 0.000 0.988 17 V HN 0.826 nan 8.190 nan 0.000 0.440 18 E N 4.561 124.691 120.200 -0.117 0.000 2.115 18 E HA 0.436 3.562 4.350 -2.041 0.000 0.282 18 E C -0.885 175.758 176.600 0.072 0.000 0.987 18 E CA -0.402 55.995 56.400 -0.006 0.000 0.797 18 E CB 1.572 31.281 29.700 0.015 0.000 1.086 18 E HN 0.483 nan 8.360 nan 0.000 0.397 19 L N 3.062 124.366 121.223 0.135 0.000 2.452 19 L HA 0.240 3.355 4.340 -2.041 0.000 0.267 19 L C 0.249 177.241 176.870 0.202 0.000 1.188 19 L CA -0.494 54.479 54.840 0.222 0.000 0.821 19 L CB 0.606 42.804 42.059 0.232 0.000 1.102 19 L HN 0.349 nan 8.230 nan 0.000 0.470 20 V N -1.974 118.087 119.914 0.245 0.000 2.960 20 V HA 0.517 3.413 4.120 -2.041 0.000 0.315 20 V C -0.665 175.569 176.094 0.234 0.000 1.087 20 V CA -1.146 61.283 62.300 0.216 0.000 0.982 20 V CB 1.934 33.891 31.823 0.224 0.000 1.039 20 V HN 0.512 nan 8.190 nan 0.000 0.437 21 D N 2.812 123.344 120.400 0.221 0.000 2.382 21 D HA 0.399 3.814 4.640 -2.041 0.000 0.245 21 D C -2.450 174.006 176.300 0.259 0.000 1.120 21 D CA -1.062 53.069 54.000 0.218 0.000 0.890 21 D CB 1.070 41.979 40.800 0.181 0.000 1.201 21 D HN 0.488 nan 8.370 nan 0.000 0.433 22 P HA 0.083 nan 4.420 nan 0.000 0.270 22 P C -1.790 175.518 177.300 0.014 0.000 1.223 22 P CA -0.866 62.298 63.100 0.106 0.000 0.785 22 P CB 0.255 31.961 31.700 0.010 0.000 0.923 23 P HA 0.024 nan 4.420 nan 0.000 0.245 23 P C -0.232 176.965 177.300 -0.171 0.000 1.212 23 P CA 0.449 63.409 63.100 -0.233 0.000 0.774 23 P CB 0.085 31.564 31.700 -0.369 0.000 0.999 24 F N 0.006 120.054 119.950 0.163 0.000 2.403 24 F HA 0.253 3.557 4.527 -2.038 0.000 0.320 24 F C 1.152 177.021 175.800 0.116 0.000 1.176 24 F CA -0.495 57.579 58.000 0.123 0.000 1.206 24 F CB 0.395 39.458 39.000 0.105 0.000 1.235 24 F HN -0.354 nan 8.300 nan 0.000 0.565 25 V N 0.150 120.222 119.914 0.264 0.000 2.735 25 V HA 0.213 3.109 4.120 -2.041 0.000 0.310 25 V C -0.114 176.081 176.094 0.169 0.000 1.061 25 V CA -1.104 61.282 62.300 0.143 0.000 0.913 25 V CB 1.653 33.491 31.823 0.025 0.000 1.005 25 V HN 0.800 nan 8.190 nan 0.000 0.428 26 H N 2.543 121.746 119.070 0.222 0.000 2.836 26 H HA 0.485 3.817 4.556 -2.040 0.000 0.368 26 H C 0.182 175.687 175.328 0.295 0.000 1.164 26 H CA 0.008 56.189 56.048 0.221 0.000 1.425 26 H CB 0.910 30.801 29.762 0.215 0.000 1.414 26 H HN 0.794 nan 8.280 nan 0.000 0.614 27 A N 3.342 126.387 122.820 0.375 0.000 2.498 27 A HA 0.206 3.301 4.320 -2.041 0.000 0.239 27 A C 0.086 177.908 177.584 0.398 0.000 1.068 27 A CA 0.308 52.498 52.037 0.256 0.000 0.766 27 A CB -0.249 18.839 19.000 0.146 0.000 1.003 27 A HN 1.048 nan 8.150 nan 0.000 0.497 28 H N -0.610 118.544 119.070 0.140 0.000 2.967 28 H HA 0.646 3.978 4.556 -2.040 0.000 0.318 28 H C -1.060 174.336 175.328 0.113 0.000 1.375 28 H CA -0.306 55.836 56.048 0.156 0.000 1.132 28 H CB 0.650 30.483 29.762 0.118 0.000 1.848 28 H HN 0.805 nan 8.280 nan 0.000 0.524 29 S N 0.079 115.892 115.700 0.188 0.000 2.509 29 S HA 0.231 3.476 4.470 -2.041 0.000 0.297 29 S C 0.630 175.376 174.600 0.244 0.000 1.118 29 S CA -0.748 57.502 58.200 0.084 0.000 1.074 29 S CB 2.823 66.067 63.200 0.072 0.000 1.038 29 S HN 0.712 nan 8.310 nan 0.000 0.498 30 Q N 0.955 120.798 119.800 0.072 0.000 2.049 30 Q HA 0.073 3.188 4.340 -2.041 0.000 0.198 30 Q C 0.045 176.161 176.000 0.193 0.000 0.971 30 Q CA 0.972 56.840 55.803 0.109 0.000 0.833 30 Q CB -0.046 28.581 28.738 -0.185 0.000 0.896 30 Q HN 0.638 nan 8.270 nan 0.000 0.434 31 V N 1.655 121.591 119.914 0.037 0.000 2.432 31 V HA 0.305 3.201 4.120 -2.041 0.000 0.275 31 V C -0.066 175.931 176.094 -0.161 0.000 1.043 31 V CA -0.690 61.592 62.300 -0.030 0.000 0.925 31 V CB 0.973 32.767 31.823 -0.050 0.000 0.985 31 V HN 0.253 nan 8.190 nan 0.000 0.466 32 A N 5.097 127.669 122.820 -0.414 0.000 2.540 32 A HA 0.216 3.311 4.320 -2.041 0.000 0.239 32 A C 0.434 177.862 177.584 -0.259 0.000 1.061 32 A CA -0.097 51.562 52.037 -0.630 0.000 0.758 32 A CB 0.008 18.620 19.000 -0.647 0.000 0.991 32 A HN 0.786 nan 8.150 nan 0.000 0.502 33 E N 1.879 121.966 120.200 -0.188 0.000 2.014 33 E HA 0.442 3.567 4.350 -2.041 0.000 0.275 33 E C 0.948 177.501 176.600 -0.078 0.000 0.997 33 E CA 0.947 57.289 56.400 -0.096 0.000 0.804 33 E CB 0.591 30.257 29.700 -0.056 0.000 1.090 33 E HN 1.285 nan 8.360 nan 0.000 0.401 34 G N 2.974 111.733 108.800 -0.068 0.000 2.512 34 G HA2 -0.230 2.505 3.960 -2.041 0.000 0.240 34 G HA3 -0.230 2.505 3.960 -2.041 0.000 0.240 34 G C 0.360 175.232 174.900 -0.047 0.000 1.246 34 G CA -0.526 44.545 45.100 -0.048 0.000 0.919 34 G HN 0.689 nan 8.290 nan 0.000 0.577 35 G N 0.072 108.856 108.800 -0.028 0.000 2.537 35 G HA2 0.718 3.454 3.960 -2.041 0.000 0.297 35 G HA3 0.718 3.454 3.960 -2.041 0.000 0.297 35 G C -2.417 172.481 174.900 -0.003 0.000 1.310 35 G CA -0.344 44.747 45.100 -0.015 0.000 1.027 35 G HN 0.693 nan 8.290 nan 0.000 0.505 36 P HA 0.224 nan 4.420 nan 0.000 0.267 36 P C -0.468 176.871 177.300 0.065 0.000 1.200 36 P CA 0.336 63.463 63.100 0.045 0.000 0.772 36 P CB 0.634 32.378 31.700 0.073 0.000 0.855 37 K N 0.471 120.918 120.400 0.079 0.000 2.409 37 K HA 0.624 3.719 4.320 -2.041 0.000 0.252 37 K C -1.287 175.374 176.600 0.103 0.000 1.036 37 K CA -1.058 55.267 56.287 0.063 0.000 0.871 37 K CB 1.782 34.298 32.500 0.027 0.000 1.374 37 K HN 0.005 nan 8.250 nan 0.000 0.459 38 V N 2.170 122.107 119.914 0.039 0.000 2.347 38 V HA 0.279 3.174 4.120 -2.041 0.000 0.280 38 V C -0.835 175.231 176.094 -0.047 0.000 1.021 38 V CA -0.760 61.550 62.300 0.018 0.000 0.847 38 V CB 1.454 33.246 31.823 -0.052 0.000 0.990 38 V HN 0.400 nan 8.190 nan 0.000 0.444 39 V N 5.398 125.273 119.914 -0.066 0.000 2.347 39 V HA 0.400 3.295 4.120 -2.041 0.000 0.280 39 V C 0.065 175.999 176.094 -0.266 0.000 1.021 39 V CA -0.733 61.455 62.300 -0.186 0.000 0.847 39 V CB 1.425 33.168 31.823 -0.133 0.000 0.990 39 V HN 0.891 nan 8.190 nan 0.000 0.444 40 E N 4.622 124.605 120.200 -0.362 0.000 2.197 40 E HA 0.610 3.736 4.350 -2.041 0.000 0.281 40 E C -1.387 174.919 176.600 -0.490 0.000 0.995 40 E CA -0.238 55.992 56.400 -0.283 0.000 0.808 40 E CB 1.577 31.172 29.700 -0.176 0.000 1.093 40 E HN 0.521 nan 8.360 nan 0.000 0.394 41 F N 0.472 120.376 119.950 -0.077 0.000 2.577 41 F HA 0.414 3.718 4.527 -2.038 0.000 0.318 41 F C 0.186 175.968 175.800 -0.031 0.000 1.065 41 F CA -0.711 57.251 58.000 -0.064 0.000 0.929 41 F CB 2.492 41.452 39.000 -0.065 0.000 1.237 41 F HN 0.166 nan 8.300 nan 0.000 0.468 42 T N 3.590 118.253 114.554 0.180 0.000 2.881 42 T HA 0.621 3.747 4.350 -2.041 0.000 0.290 42 T C -0.671 174.102 174.700 0.122 0.000 1.000 42 T CA -0.616 61.554 62.100 0.116 0.000 0.978 42 T CB 1.150 70.060 68.868 0.069 0.000 0.997 42 T HN 0.398 nan 8.240 nan 0.000 0.443 43 M N 2.879 122.547 119.600 0.112 0.000 2.393 43 M HA 0.562 3.817 4.480 -2.041 0.000 0.299 43 M C -1.000 175.381 176.300 0.135 0.000 1.103 43 M CA -1.019 54.358 55.300 0.129 0.000 0.910 43 M CB 2.666 35.339 32.600 0.122 0.000 1.659 43 M HN 0.373 nan 8.290 nan 0.000 0.445 44 V N 4.477 124.467 119.914 0.125 0.000 2.630 44 V HA 0.604 3.500 4.120 -2.041 0.000 0.305 44 V C -0.801 175.334 176.094 0.068 0.000 1.046 44 V CA -0.617 61.735 62.300 0.088 0.000 0.934 44 V CB 1.956 33.815 31.823 0.060 0.000 1.003 44 V HN 0.759 nan 8.190 nan 0.000 0.451 45 I N 5.436 126.005 120.570 -0.002 0.000 2.336 45 I HA 0.467 3.412 4.170 -2.041 0.000 0.292 45 I C -0.072 175.965 176.117 -0.133 0.000 0.991 45 I CA -0.223 60.988 61.300 -0.148 0.000 1.227 45 I CB 1.281 39.110 38.000 -0.284 0.000 1.366 45 I HN 0.615 nan 8.210 nan 0.000 0.466 46 E N 6.049 126.158 120.200 -0.151 0.000 2.176 46 E HA 0.336 3.462 4.350 -2.041 0.000 0.267 46 E C -1.113 175.411 176.600 -0.126 0.000 0.893 46 E CA -0.652 55.691 56.400 -0.095 0.000 0.761 46 E CB 1.926 31.599 29.700 -0.044 0.000 1.133 46 E HN 0.504 nan 8.360 nan 0.000 0.409 47 E N 3.723 123.876 120.200 -0.077 0.000 2.109 47 E HA 0.234 3.360 4.350 -2.041 0.000 0.278 47 E C -0.620 175.980 176.600 0.001 0.000 0.954 47 E CA -0.394 55.975 56.400 -0.051 0.000 0.779 47 E CB 0.959 30.657 29.700 -0.003 0.000 1.093 47 E HN 0.355 nan 8.360 nan 0.000 0.401 48 K N 1.466 121.867 120.400 0.001 0.000 2.575 48 K HA 0.427 3.523 4.320 -2.041 0.000 0.279 48 K C -1.091 175.484 176.600 -0.042 0.000 0.969 48 K CA -1.111 55.178 56.287 0.004 0.000 0.868 48 K CB 1.540 34.029 32.500 -0.018 0.000 1.457 48 K HN 0.026 nan 8.250 nan 0.000 0.426 49 K N 2.079 122.419 120.400 -0.100 0.000 2.276 49 K HA 0.387 3.482 4.320 -2.041 0.000 0.283 49 K C -0.091 176.410 176.600 -0.165 0.000 1.044 49 K CA -0.513 55.637 56.287 -0.228 0.000 0.944 49 K CB 0.549 32.879 32.500 -0.284 0.000 1.012 49 K HN 0.607 nan 8.250 nan 0.000 0.472 50 I N -1.465 118.988 120.570 -0.195 0.000 2.828 50 I HA 0.459 3.405 4.170 -2.041 0.000 0.302 50 I C -0.704 175.280 176.117 -0.222 0.000 1.101 50 I CA -1.378 59.820 61.300 -0.171 0.000 1.031 50 I CB 1.920 39.833 38.000 -0.145 0.000 1.231 50 I HN 0.096 nan 8.210 nan 0.000 0.427 51 V N 5.208 125.011 119.914 -0.185 0.000 2.383 51 V HA 0.269 3.165 4.120 -2.041 0.000 0.275 51 V C 0.999 176.956 176.094 -0.228 0.000 1.036 51 V CA -0.370 61.810 62.300 -0.201 0.000 0.889 51 V CB 1.327 33.069 31.823 -0.134 0.000 0.985 51 V HN 0.807 nan 8.190 nan 0.000 0.459 52 I N 0.481 120.854 120.570 -0.329 0.000 3.956 52 I HA 0.407 3.352 4.170 -2.041 0.000 0.333 52 I C 0.202 176.184 176.117 -0.225 0.000 1.302 52 I CA -0.018 61.077 61.300 -0.342 0.000 1.122 52 I CB 0.297 37.917 38.000 -0.633 0.000 1.013 52 I HN 0.669 nan 8.210 nan 0.000 0.405 53 D N -0.188 120.110 120.400 -0.171 0.000 2.759 53 D HA 0.113 3.529 4.640 -2.041 0.000 0.321 53 D C -0.429 175.842 176.300 -0.048 0.000 1.267 53 D CA -0.334 53.624 54.000 -0.069 0.000 0.933 53 D CB 0.419 41.225 40.800 0.010 0.000 1.431 53 D HN 0.083 nan 8.370 nan 0.000 0.504 54 D N -1.260 119.131 120.400 -0.016 0.000 2.340 54 D HA 0.274 3.689 4.640 -2.041 0.000 0.220 54 D C 1.144 177.444 176.300 -0.000 0.000 1.039 54 D CA 0.213 54.206 54.000 -0.011 0.000 0.866 54 D CB -0.003 40.795 40.800 -0.003 0.000 0.913 54 D HN 0.431 nan 8.370 nan 0.000 0.523 55 A N 0.186 123.013 122.820 0.012 0.000 2.345 55 A HA 0.588 3.684 4.320 -2.041 0.000 0.225 55 A C 1.886 179.480 177.584 0.016 0.000 1.243 55 A CA 0.092 52.149 52.037 0.033 0.000 0.875 55 A CB -0.492 18.559 19.000 0.086 0.000 0.929 55 A HN 0.454 nan 8.150 nan 0.000 0.502 56 G N -0.665 108.123 108.800 -0.021 0.000 2.136 56 G HA2 -0.231 2.505 3.960 -2.041 0.000 0.242 56 G HA3 -0.231 2.505 3.960 -2.041 0.000 0.242 56 G C 0.302 175.161 174.900 -0.069 0.000 0.989 56 G CA 0.357 45.431 45.100 -0.042 0.000 0.682 56 G HN 0.585 nan 8.290 nan 0.000 0.522 57 T N 1.437 115.932 114.554 -0.099 0.000 2.817 57 T HA 0.386 3.512 4.350 -2.041 0.000 0.295 57 T C 0.400 174.942 174.700 -0.263 0.000 0.958 57 T CA 0.513 62.501 62.100 -0.187 0.000 1.157 57 T CB 1.125 69.772 68.868 -0.369 0.000 0.898 57 T HN 0.437 nan 8.240 nan 0.000 0.536 58 E N 1.800 121.872 120.200 -0.213 0.000 2.214 58 E HA 0.633 3.759 4.350 -2.041 0.000 0.274 58 E C -0.858 175.588 176.600 -0.256 0.000 0.977 58 E CA -0.805 55.454 56.400 -0.235 0.000 0.827 58 E CB 1.868 31.462 29.700 -0.177 0.000 1.130 58 E HN 0.257 nan 8.360 nan 0.000 0.394 59 V N 2.193 121.922 119.914 -0.309 0.000 2.888 59 V HA 0.120 3.015 4.120 -2.041 0.000 0.309 59 V C -0.870 175.091 176.094 -0.221 0.000 1.114 59 V CA -0.822 61.326 62.300 -0.253 0.000 0.940 59 V CB 2.153 33.686 31.823 -0.482 0.000 1.021 59 V HN 0.691 nan 8.190 nan 0.000 0.426 60 H N 3.261 122.317 119.070 -0.024 0.000 2.969 60 H HA 0.518 3.849 4.556 -2.041 0.000 0.269 60 H C 0.372 175.662 175.328 -0.064 0.000 1.223 60 H CA 0.230 56.266 56.048 -0.020 0.000 1.400 60 H CB 1.185 30.968 29.762 0.035 0.000 1.500 60 H HN 0.804 nan 8.280 nan 0.000 0.486 61 A N 3.959 126.774 122.820 -0.010 0.000 2.304 61 A HA 0.475 3.571 4.320 -2.041 0.000 0.271 61 A C 0.323 177.850 177.584 -0.096 0.000 1.091 61 A CA -0.410 51.612 52.037 -0.025 0.000 0.812 61 A CB 0.545 19.538 19.000 -0.011 0.000 1.056 61 A HN 0.725 nan 8.150 nan 0.000 0.489 62 M N 1.777 121.275 119.600 -0.171 0.000 2.022 62 M HA 0.481 3.736 4.480 -2.041 0.000 0.298 62 M C -0.342 175.774 176.300 -0.307 0.000 0.909 62 M CA 0.049 55.170 55.300 -0.299 0.000 0.914 62 M CB 1.705 34.059 32.600 -0.411 0.000 1.486 62 M HN 0.758 nan 8.290 nan 0.000 0.415 63 A N 2.835 125.492 122.820 -0.271 0.000 2.343 63 A HA 0.840 3.936 4.320 -2.041 0.000 0.316 63 A C -1.068 176.406 177.584 -0.183 0.000 1.104 63 A CA -0.526 51.398 52.037 -0.188 0.000 0.768 63 A CB 0.716 19.687 19.000 -0.048 0.000 1.213 63 A HN 0.652 nan 8.150 nan 0.000 0.456 64 F N 2.183 122.140 119.950 0.011 0.000 2.506 64 F HA 0.190 3.492 4.527 -2.043 0.000 0.371 64 F C 1.135 176.969 175.800 0.055 0.000 1.078 64 F CA 0.699 58.723 58.000 0.041 0.000 1.195 64 F CB 0.249 39.328 39.000 0.131 0.000 1.099 64 F HN 0.733 nan 8.300 nan 0.000 0.548 65 N N 2.167 120.997 118.700 0.215 0.000 2.708 65 N HA -0.219 3.296 4.740 -2.041 0.000 0.251 65 N C 1.103 176.675 175.510 0.104 0.000 1.123 65 N CA 1.356 54.495 53.050 0.149 0.000 0.739 65 N CB -1.240 37.350 38.487 0.171 0.000 1.113 65 N HN 1.075 nan 8.380 nan 0.000 0.561 66 G N -2.542 106.298 108.800 0.067 0.000 2.184 66 G HA2 -0.323 2.413 3.960 -2.041 0.000 0.264 66 G HA3 -0.323 2.413 3.960 -2.041 0.000 0.264 66 G C 0.217 175.146 174.900 0.049 0.000 0.975 66 G CA 1.475 46.598 45.100 0.039 0.000 0.642 66 G HN 1.205 nan 8.290 nan 0.000 0.536 67 T N -2.793 111.811 114.554 0.082 0.000 2.942 67 T HA 0.750 3.876 4.350 -2.041 0.000 0.289 67 T C -0.654 174.098 174.700 0.085 0.000 1.044 67 T CA -0.534 61.614 62.100 0.081 0.000 1.023 67 T CB 3.086 72.015 68.868 0.102 0.000 1.123 67 T HN 0.851 nan 8.240 nan 0.000 0.512 68 V N 3.527 123.478 119.914 0.063 0.000 2.447 68 V HA 0.471 3.367 4.120 -2.041 0.000 0.292 68 V C -2.161 173.938 176.094 0.007 0.000 1.021 68 V CA -1.764 60.570 62.300 0.055 0.000 0.850 68 V CB 1.686 33.563 31.823 0.091 0.000 1.005 68 V HN 0.868 nan 8.190 nan 0.000 0.426 69 P HA 0.243 nan 4.420 nan 0.000 0.277 69 P C 0.321 177.701 177.300 0.132 0.000 1.276 69 P CA 0.047 63.159 63.100 0.020 0.000 0.788 69 P CB 0.991 32.660 31.700 -0.051 0.000 1.114 70 G N -0.014 108.913 108.800 0.212 0.000 2.634 70 G HA2 0.365 3.101 3.960 -2.041 0.000 0.255 70 G HA3 0.365 3.101 3.960 -2.041 0.000 0.255 70 G C -2.291 172.801 174.900 0.320 0.000 1.205 70 G CA -1.146 44.150 45.100 0.327 0.000 0.884 70 G HN 0.432 nan 8.290 nan 0.000 0.549 71 P HA 0.145 nan 4.420 nan 0.000 0.272 71 P C -0.539 176.888 177.300 0.211 0.000 1.230 71 P CA -0.517 62.751 63.100 0.279 0.000 0.788 71 P CB 1.253 33.093 31.700 0.233 0.000 0.949 72 L N 2.366 123.649 121.223 0.100 0.000 2.305 72 L HA 0.322 3.438 4.340 -2.041 0.000 0.281 72 L C 0.117 176.974 176.870 -0.021 0.000 1.085 72 L CA 0.014 54.768 54.840 -0.143 0.000 0.813 72 L CB 0.056 41.904 42.059 -0.351 0.000 1.157 72 L HN 0.293 nan 8.230 nan 0.000 0.436 73 M N 5.094 124.637 119.600 -0.094 0.000 2.336 73 M HA 0.515 3.770 4.480 -2.041 0.000 0.342 73 M C -1.055 175.213 176.300 -0.054 0.000 1.128 73 M CA -0.762 54.425 55.300 -0.189 0.000 1.016 73 M CB 1.943 34.036 32.600 -0.844 0.000 1.665 73 M HN 0.271 nan 8.290 nan 0.000 0.445 74 V N 3.863 123.932 119.914 0.259 0.000 2.540 74 V HA 0.765 3.661 4.120 -2.041 0.000 0.302 74 V C -0.262 175.940 176.094 0.181 0.000 1.035 74 V CA -0.688 61.625 62.300 0.021 0.000 0.873 74 V CB 1.770 33.357 31.823 -0.393 0.000 0.992 74 V HN 0.781 nan 8.190 nan 0.000 0.428 75 V N 1.717 121.636 119.914 0.007 0.000 3.165 75 V HA 0.723 3.619 4.120 -2.041 0.000 0.309 75 V C -1.068 174.927 176.094 -0.165 0.000 1.267 75 V CA -0.941 61.369 62.300 0.017 0.000 1.067 75 V CB 2.187 34.037 31.823 0.045 0.000 1.082 75 V HN 0.834 nan 8.190 nan 0.000 0.451 76 H N -0.385 118.718 119.070 0.055 0.000 2.616 76 H HA 0.574 3.906 4.556 -2.040 0.000 0.353 76 H C -0.198 175.138 175.328 0.013 0.000 1.170 76 H CA -0.302 55.774 56.048 0.046 0.000 1.212 76 H CB 1.394 31.180 29.762 0.040 0.000 1.653 76 H HN 0.906 nan 8.280 nan 0.000 0.537 77 Q N 1.171 121.065 119.800 0.156 0.000 2.283 77 Q HA -0.100 3.015 4.340 -2.041 0.000 0.301 77 Q C -0.394 175.612 176.000 0.009 0.000 1.063 77 Q CA 0.567 56.412 55.803 0.071 0.000 0.952 77 Q CB 0.164 28.954 28.738 0.086 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.526 121.881 120.400 -0.075 0.000 3.006 78 D HA -0.164 3.251 4.640 -2.041 0.000 0.205 78 D C -0.904 175.243 176.300 -0.255 0.000 1.075 78 D CA 1.190 55.089 54.000 -0.168 0.000 1.000 78 D CB -0.635 40.112 40.800 -0.089 0.000 1.097 78 D HN 0.603 nan 8.370 nan 0.000 0.426 79 D N -0.910 119.385 120.400 -0.175 0.000 2.383 79 D HA 0.309 3.724 4.640 -2.041 0.000 0.248 79 D C 0.283 176.378 176.300 -0.342 0.000 1.170 79 D CA 0.114 54.036 54.000 -0.130 0.000 0.977 79 D CB 0.324 41.116 40.800 -0.013 0.000 1.120 79 D HN 0.015 nan 8.370 nan 0.000 0.481 80 Y N 0.078 120.300 120.300 -0.132 0.000 2.377 80 Y HA 0.400 3.726 4.550 -2.040 0.000 0.339 80 Y C 0.112 175.832 175.900 -0.300 0.000 1.011 80 Y CA -0.789 57.176 58.100 -0.224 0.000 1.093 80 Y CB 1.439 39.804 38.460 -0.158 0.000 1.201 80 Y HN 0.101 nan 8.280 nan 0.000 0.455 81 L N 3.609 124.561 121.223 -0.452 0.000 2.296 81 L HA 0.504 3.619 4.340 -2.041 0.000 0.286 81 L C -0.699 175.958 176.870 -0.354 0.000 1.023 81 L CA -0.429 54.140 54.840 -0.451 0.000 0.812 81 L CB 1.090 42.605 42.059 -0.907 0.000 1.223 81 L HN 0.712 nan 8.230 nan 0.000 0.421 82 E N 4.970 125.104 120.200 -0.110 0.000 2.141 82 E HA 0.314 3.440 4.350 -2.041 0.000 0.259 82 E C -1.615 175.005 176.600 0.034 0.000 0.883 82 E CA -0.791 55.576 56.400 -0.054 0.000 0.744 82 E CB 1.599 31.270 29.700 -0.048 0.000 1.150 82 E HN 0.522 nan 8.360 nan 0.000 0.420 83 L N 3.965 125.221 121.223 0.056 0.000 2.295 83 L HA 0.470 3.585 4.340 -2.041 0.000 0.285 83 L C -0.784 176.147 176.870 0.102 0.000 1.035 83 L CA 0.012 54.926 54.840 0.123 0.000 0.806 83 L CB 1.875 44.044 42.059 0.184 0.000 1.214 83 L HN 0.385 nan 8.230 nan 0.000 0.426 84 T N 6.419 121.030 114.554 0.095 0.000 2.743 84 T HA 0.498 3.624 4.350 -2.041 0.000 0.292 84 T C -0.783 173.973 174.700 0.092 0.000 0.972 84 T CA -0.117 62.029 62.100 0.077 0.000 0.967 84 T CB 0.645 69.546 68.868 0.055 0.000 0.926 84 T HN 0.460 nan 8.240 nan 0.000 0.459 85 L N 5.715 126.997 121.223 0.098 0.000 2.313 85 L HA 0.689 3.804 4.340 -2.041 0.000 0.283 85 L C -1.168 175.763 176.870 0.101 0.000 1.013 85 L CA -0.563 54.345 54.840 0.114 0.000 0.816 85 L CB 0.870 43.010 42.059 0.136 0.000 1.236 85 L HN 0.603 nan 8.230 nan 0.000 0.419 86 I N 4.423 125.052 120.570 0.098 0.000 2.465 86 I HA 0.397 3.343 4.170 -2.041 0.000 0.291 86 I C -0.647 175.514 176.117 0.074 0.000 1.014 86 I CA -0.640 60.707 61.300 0.078 0.000 1.093 86 I CB 1.873 39.912 38.000 0.064 0.000 1.267 86 I HN 0.549 nan 8.210 nan 0.000 0.431 87 N N 7.962 126.707 118.700 0.075 0.000 2.564 87 N HA 0.428 3.943 4.740 -2.041 0.000 0.248 87 N C -2.751 172.797 175.510 0.064 0.000 0.986 87 N CA -2.162 50.937 53.050 0.080 0.000 0.921 87 N CB 1.291 39.854 38.487 0.126 0.000 1.136 87 N HN 0.128 nan 8.380 nan 0.000 0.509 88 P HA -0.001 nan 4.420 nan 0.000 0.266 88 P C 0.510 177.835 177.300 0.043 0.000 1.193 88 P CA 0.152 63.276 63.100 0.040 0.000 0.770 88 P CB 0.493 32.212 31.700 0.030 0.000 0.836 89 E N 0.359 120.580 120.200 0.036 0.000 2.409 89 E HA -0.149 2.977 4.350 -2.041 0.000 0.198 89 E C 0.795 177.414 176.600 0.033 0.000 1.024 89 E CA 1.368 57.789 56.400 0.034 0.000 0.861 89 E CB -0.830 28.886 29.700 0.028 0.000 0.788 89 E HN 0.483 nan 8.360 nan 0.000 0.521 90 T N -1.886 112.687 114.554 0.032 0.000 3.100 90 T HA 0.052 3.178 4.350 -2.041 0.000 0.253 90 T C 0.737 175.460 174.700 0.038 0.000 1.118 90 T CA -0.366 61.753 62.100 0.031 0.000 1.058 90 T CB -0.108 68.776 68.868 0.028 0.000 0.953 90 T HN -0.065 nan 8.240 nan 0.000 0.515 91 N N 2.247 120.975 118.700 0.047 0.000 2.381 91 N HA 0.259 3.774 4.740 -2.041 0.000 0.254 91 N C 1.348 176.894 175.510 0.060 0.000 1.264 91 N CA 0.521 53.608 53.050 0.063 0.000 0.942 91 N CB 1.401 39.947 38.487 0.097 0.000 1.190 91 N HN 0.471 nan 8.380 nan 0.000 0.495 92 T N -2.851 111.740 114.554 0.062 0.000 2.985 92 T HA 0.369 3.494 4.350 -2.041 0.000 0.254 92 T C 0.581 175.295 174.700 0.024 0.000 1.021 92 T CA 0.040 62.164 62.100 0.040 0.000 0.957 92 T CB 0.004 68.892 68.868 0.033 0.000 1.047 92 T HN 0.213 nan 8.240 nan 0.000 0.511 93 L N 1.333 122.563 121.223 0.012 0.000 2.323 93 L HA 0.640 3.755 4.340 -2.041 0.000 0.265 93 L C -0.031 176.691 176.870 -0.247 0.000 1.012 93 L CA -1.438 53.337 54.840 -0.109 0.000 0.820 93 L CB 2.133 44.088 42.059 -0.173 0.000 1.334 93 L HN 0.135 nan 8.230 nan 0.000 0.427 94 M N 1.738 121.197 119.600 -0.235 0.000 2.235 94 M HA 0.339 3.595 4.480 -2.041 0.000 0.351 94 M C -1.135 174.929 176.300 -0.394 0.000 1.178 94 M CA 0.316 55.502 55.300 -0.190 0.000 1.143 94 M CB 0.423 32.967 32.600 -0.093 0.000 1.530 94 M HN 0.550 nan 8.290 nan 0.000 0.461 95 H N 2.645 121.748 119.070 0.054 0.000 2.949 95 H HA 0.608 3.940 4.556 -2.042 0.000 0.356 95 H C -0.953 174.404 175.328 0.047 0.000 1.212 95 H CA -0.644 55.436 56.048 0.053 0.000 1.136 95 H CB 1.965 31.755 29.762 0.047 0.000 1.869 95 H HN 0.805 nan 8.280 nan 0.000 0.556 96 N N 0.343 119.164 118.700 0.202 0.000 3.449 96 N HA 0.398 3.913 4.740 -2.041 0.000 0.312 96 N C -1.465 174.160 175.510 0.191 0.000 1.582 96 N CA -0.693 52.448 53.050 0.152 0.000 0.850 96 N CB 1.938 40.472 38.487 0.078 0.000 1.822 96 N HN 0.635 nan 8.380 nan 0.000 0.577 97 I N -0.766 119.861 120.570 0.096 0.000 2.692 97 I HA 0.386 3.331 4.170 -2.041 0.000 0.293 97 I C -1.969 174.073 176.117 -0.125 0.000 1.200 97 I CA -0.480 60.807 61.300 -0.022 0.000 1.036 97 I CB 2.053 39.938 38.000 -0.191 0.000 1.258 97 I HN 0.657 nan 8.210 nan 0.000 0.421 98 D N 6.749 126.990 120.400 -0.265 0.000 2.481 98 D HA 0.355 3.771 4.640 -2.041 0.000 0.246 98 D C -1.697 174.431 176.300 -0.286 0.000 1.109 98 D CA -0.049 53.811 54.000 -0.233 0.000 0.845 98 D CB 0.942 41.557 40.800 -0.308 0.000 1.160 98 D HN 0.228 nan 8.370 nan 0.000 0.534 99 F N 2.847 122.683 119.950 -0.190 0.000 2.391 99 F HA 0.274 3.576 4.527 -2.042 0.000 0.359 99 F C 1.815 177.535 175.800 -0.134 0.000 1.122 99 F CA -0.508 57.369 58.000 -0.205 0.000 1.120 99 F CB 1.249 39.965 39.000 -0.473 0.000 1.142 99 F HN 0.531 nan 8.300 nan 0.000 0.483 100 H N 1.994 121.091 119.070 0.044 0.000 2.521 100 H HA -0.083 3.246 4.556 -2.045 0.000 0.286 100 H C 1.891 177.137 175.328 -0.137 0.000 1.034 100 H CA 0.556 56.638 56.048 0.057 0.000 1.278 100 H CB 0.464 30.368 29.762 0.237 0.000 1.386 100 H HN 0.761 nan 8.280 nan 0.000 0.567 101 A N 1.118 123.754 122.820 -0.307 0.000 2.119 101 A HA 0.226 3.321 4.320 -2.041 0.000 0.217 101 A C 1.433 178.578 177.584 -0.731 0.000 1.153 101 A CA 0.551 51.956 52.037 -1.053 0.000 0.692 101 A CB -0.074 18.467 19.000 -0.765 0.000 0.799 101 A HN 0.319 nan 8.150 nan 0.000 0.458 102 A N -0.731 121.631 122.820 -0.763 0.000 2.279 102 A HA 0.596 3.692 4.320 -2.041 0.000 0.303 102 A C 0.016 177.384 177.584 -0.360 0.000 1.108 102 A CA -0.117 51.424 52.037 -0.826 0.000 0.830 102 A CB 0.347 18.588 19.000 -1.265 0.000 1.106 102 A HN 0.171 nan 8.150 nan 0.000 0.493 103 T N 0.736 115.148 114.554 -0.236 0.000 2.791 103 T HA 0.668 3.793 4.350 -2.041 0.000 0.288 103 T C 0.083 174.738 174.700 -0.075 0.000 0.999 103 T CA 0.555 62.586 62.100 -0.116 0.000 0.952 103 T CB 0.815 69.644 68.868 -0.064 0.000 0.938 103 T HN 2.154 nan 8.240 nan 0.000 0.444 104 G N 1.954 110.719 108.800 -0.059 0.000 2.539 104 G HA2 0.414 3.150 3.960 -2.041 0.000 0.686 104 G HA3 0.414 3.150 3.960 -2.041 0.000 0.686 104 G C 0.170 175.054 174.900 -0.026 0.000 1.258 104 G CA -0.332 44.750 45.100 -0.030 0.000 0.846 104 G HN 1.730 nan 8.290 nan 0.000 0.647 105 A N -0.260 122.555 122.820 -0.009 0.000 2.596 105 A HA 0.095 3.190 4.320 -2.041 0.000 0.300 105 A C 1.456 179.039 177.584 -0.002 0.000 1.495 105 A CA 1.707 53.744 52.037 0.001 0.000 0.769 105 A CB -1.853 17.154 19.000 0.011 0.000 1.047 105 A HN 2.548 nan 8.150 nan 0.000 0.436 106 L N -3.786 117.433 121.223 -0.007 0.000 3.634 106 L HA -0.262 2.853 4.340 -2.041 0.000 0.423 106 L C 1.559 178.422 176.870 -0.012 0.000 1.253 106 L CA 0.721 55.559 54.840 -0.003 0.000 0.885 106 L CB -2.034 40.032 42.059 0.012 0.000 1.789 106 L HN 2.339 nan 8.230 nan 0.000 0.904 107 G N -1.497 107.282 108.800 -0.036 0.000 2.155 107 G HA2 0.008 2.743 3.960 -2.041 0.000 0.257 107 G HA3 0.008 2.743 3.960 -2.041 0.000 0.257 107 G C 1.167 176.050 174.900 -0.030 0.000 0.983 107 G CA 0.788 45.854 45.100 -0.058 0.000 0.676 107 G HN 1.892 nan 8.290 nan 0.000 0.528 108 G N -1.908 106.889 108.800 -0.004 0.000 2.218 108 G HA2 0.111 2.847 3.960 -2.041 0.000 0.216 108 G HA3 0.111 2.847 3.960 -2.041 0.000 0.216 108 G C 1.928 176.858 174.900 0.050 0.000 0.994 108 G CA 1.055 46.184 45.100 0.048 0.000 0.637 108 G HN 1.850 nan 8.290 nan 0.000 0.505 109 G N 0.792 109.604 108.800 0.021 0.000 2.448 109 G HA2 0.214 2.950 3.960 -2.041 0.000 0.219 109 G HA3 0.214 2.950 3.960 -2.041 0.000 0.219 109 G C 1.649 176.566 174.900 0.028 0.000 1.127 109 G CA 1.756 46.868 45.100 0.021 0.000 0.766 109 G HN 1.479 nan 8.290 nan 0.000 0.552 110 G N 0.054 108.869 108.800 0.025 0.000 2.650 110 G HA2 0.135 2.870 3.960 -2.041 0.000 0.214 110 G HA3 0.135 2.870 3.960 -2.041 0.000 0.214 110 G C 1.371 176.288 174.900 0.029 0.000 1.136 110 G CA 0.122 45.236 45.100 0.023 0.000 0.789 110 G HN 0.439 nan 8.290 nan 0.000 0.536 111 L N 0.692 121.939 121.223 0.039 0.000 2.766 111 L HA 0.204 3.320 4.340 -2.041 0.000 0.242 111 L C 1.647 178.551 176.870 0.056 0.000 1.136 111 L CA 0.683 55.550 54.840 0.045 0.000 0.933 111 L CB 0.664 42.753 42.059 0.050 0.000 1.241 111 L HN 0.229 nan 8.230 nan 0.000 0.522 112 T N -4.923 109.668 114.554 0.062 0.000 3.252 112 T HA 0.220 3.345 4.350 -2.041 0.000 0.286 112 T C 0.312 175.055 174.700 0.073 0.000 1.013 112 T CA -0.437 61.709 62.100 0.076 0.000 0.914 112 T CB -0.081 68.847 68.868 0.100 0.000 1.131 112 T HN 0.080 nan 8.240 nan 0.000 0.529 113 E N 2.564 122.795 120.200 0.052 0.000 2.265 113 E HA 0.377 3.502 4.350 -2.041 0.000 0.272 113 E C -0.021 176.607 176.600 0.047 0.000 1.067 113 E CA -0.192 56.234 56.400 0.043 0.000 0.900 113 E CB 0.374 30.086 29.700 0.020 0.000 1.017 113 E HN 0.703 nan 8.360 nan 0.000 0.431 114 I N 0.330 120.938 120.570 0.063 0.000 2.498 114 I HA 0.423 3.369 4.170 -2.041 0.000 0.290 114 I C -0.482 175.670 176.117 0.059 0.000 1.032 114 I CA -1.092 60.246 61.300 0.064 0.000 1.073 114 I CB 1.755 39.805 38.000 0.084 0.000 1.251 114 I HN 0.187 nan 8.210 nan 0.000 0.426 115 N N 5.138 123.863 118.700 0.042 0.000 2.434 115 N HA 0.450 3.966 4.740 -2.041 0.000 0.266 115 N C -2.670 172.871 175.510 0.053 0.000 1.223 115 N CA -1.307 51.763 53.050 0.033 0.000 0.972 115 N CB 0.478 38.976 38.487 0.019 0.000 1.207 115 N HN 0.443 nan 8.380 nan 0.000 0.525 116 P HA 0.059 nan 4.420 nan 0.000 0.264 116 P C 0.450 177.776 177.300 0.044 0.000 1.193 116 P CA 0.951 64.086 63.100 0.058 0.000 0.763 116 P CB 0.490 32.219 31.700 0.049 0.000 0.810 117 G N 1.545 110.372 108.800 0.045 0.000 2.175 117 G HA2 -0.185 2.550 3.960 -2.041 0.000 0.244 117 G HA3 -0.185 2.550 3.960 -2.041 0.000 0.244 117 G C -0.065 174.858 174.900 0.037 0.000 0.982 117 G CA -0.296 44.826 45.100 0.037 0.000 0.641 117 G HN 0.544 nan 8.290 nan 0.000 0.527 118 E N -0.171 120.056 120.200 0.045 0.000 2.299 118 E HA 0.691 3.817 4.350 -2.041 0.000 0.260 118 E C -0.039 176.593 176.600 0.053 0.000 0.944 118 E CA -0.852 55.575 56.400 0.045 0.000 0.815 118 E CB 1.747 31.474 29.700 0.044 0.000 1.252 118 E HN 0.473 nan 8.360 nan 0.000 0.418 119 K N -0.536 119.894 120.400 0.050 0.000 2.495 119 K HA 0.709 3.804 4.320 -2.041 0.000 0.268 119 K C -1.165 175.468 176.600 0.056 0.000 1.008 119 K CA -0.725 55.596 56.287 0.057 0.000 0.882 119 K CB 2.478 35.008 32.500 0.050 0.000 1.443 119 K HN 0.425 nan 8.250 nan 0.000 0.447 120 T N 0.438 115.031 114.554 0.064 0.000 2.853 120 T HA 0.545 3.671 4.350 -2.041 0.000 0.311 120 T C -1.747 172.993 174.700 0.066 0.000 1.307 120 T CA -0.810 61.327 62.100 0.062 0.000 1.019 120 T CB 1.020 69.930 68.868 0.070 0.000 1.264 120 T HN 0.572 nan 8.240 nan 0.000 0.497 121 I N 3.613 124.218 120.570 0.058 0.000 2.447 121 I HA 0.553 3.499 4.170 -2.041 0.000 0.287 121 I C -1.223 174.932 176.117 0.064 0.000 1.023 121 I CA -0.971 60.363 61.300 0.057 0.000 1.083 121 I CB 1.913 39.933 38.000 0.034 0.000 1.245 121 I HN 0.428 nan 8.210 nan 0.000 0.434 122 L N 7.255 128.529 121.223 0.086 0.000 2.365 122 L HA 0.637 3.752 4.340 -2.041 0.000 0.273 122 L C -0.728 176.190 176.870 0.080 0.000 1.000 122 L CA -0.206 54.696 54.840 0.105 0.000 0.819 122 L CB 1.729 43.889 42.059 0.169 0.000 1.284 122 L HN 0.618 nan 8.230 nan 0.000 0.418 123 R N 4.249 124.794 120.500 0.074 0.000 2.621 123 R HA 0.725 3.841 4.340 -2.041 0.000 0.292 123 R C -1.887 174.488 176.300 0.126 0.000 0.969 123 R CA -0.562 55.553 56.100 0.025 0.000 0.887 123 R CB 1.440 31.740 30.300 0.000 0.000 1.180 123 R HN 0.663 nan 8.270 nan 0.000 0.450 124 F N 0.482 120.410 119.950 -0.037 0.000 2.631 124 F HA 0.478 3.781 4.527 -2.040 0.000 0.308 124 F C -1.412 174.349 175.800 -0.064 0.000 1.097 124 F CA -1.223 56.745 58.000 -0.053 0.000 0.952 124 F CB 1.313 40.212 39.000 -0.167 0.000 1.307 124 F HN 0.310 nan 8.300 nan 0.000 0.450 125 K N 2.246 122.714 120.400 0.114 0.000 2.258 125 K HA 0.678 3.773 4.320 -2.041 0.000 0.284 125 K C -0.352 176.210 176.600 -0.064 0.000 1.051 125 K CA -0.462 55.674 56.287 -0.252 0.000 0.923 125 K CB 1.211 33.535 32.500 -0.292 0.000 1.046 125 K HN 0.941 nan 8.250 nan 0.000 0.474 126 A N 3.963 126.657 122.820 -0.210 0.000 3.004 126 A HA 0.068 3.163 4.320 -2.041 0.000 0.286 126 A C 1.083 178.621 177.584 -0.077 0.000 1.632 126 A CA -0.306 51.689 52.037 -0.071 0.000 1.339 126 A CB -0.622 18.305 19.000 -0.121 0.000 1.136 126 A HN 0.933 nan 8.150 nan 0.000 0.577 127 T N -1.156 113.363 114.554 -0.058 0.000 3.023 127 T HA 0.054 3.179 4.350 -2.041 0.000 0.266 127 T C 0.669 175.375 174.700 0.009 0.000 1.093 127 T CA 0.943 63.020 62.100 -0.039 0.000 1.129 127 T CB -0.191 68.658 68.868 -0.032 0.000 0.899 127 T HN 0.503 nan 8.240 nan 0.000 0.491 128 K N 2.714 123.128 120.400 0.023 0.000 2.323 128 K HA 0.451 3.546 4.320 -2.041 0.000 0.259 128 K C -2.959 173.790 176.600 0.247 0.000 0.947 128 K CA -2.516 53.852 56.287 0.135 0.000 0.819 128 K CB 2.089 34.711 32.500 0.203 0.000 1.109 128 K HN 0.125 nan 8.250 nan 0.000 0.429 129 P HA 0.287 nan 4.420 nan 0.000 0.279 129 P C -0.186 177.171 177.300 0.094 0.000 1.239 129 P CA 0.020 63.280 63.100 0.266 0.000 0.789 129 P CB 1.514 33.378 31.700 0.273 0.000 0.933 130 G N 0.979 109.711 108.800 -0.112 0.000 2.369 130 G HA2 0.278 3.014 3.960 -2.041 0.000 0.293 130 G HA3 0.278 3.014 3.960 -2.041 0.000 0.293 130 G C -1.137 173.372 174.900 -0.653 0.000 1.301 130 G CA -0.346 44.073 45.100 -1.136 0.000 0.913 130 G HN 0.503 nan 8.290 nan 0.000 0.540 131 V N -2.023 117.407 119.914 -0.808 0.000 2.481 131 V HA 0.916 3.812 4.120 -2.041 0.000 0.286 131 V C -0.472 175.361 176.094 -0.436 0.000 1.042 131 V CA -0.938 61.160 62.300 -0.337 0.000 0.928 131 V CB 0.891 32.589 31.823 -0.208 0.000 0.986 131 V HN 0.787 nan 8.190 nan 0.000 0.462 132 F N 1.772 121.685 119.950 -0.061 0.000 2.565 132 F HA 0.671 3.977 4.527 -2.035 0.000 0.313 132 F C 0.113 175.900 175.800 -0.021 0.000 1.091 132 F CA -1.026 56.980 58.000 0.010 0.000 0.915 132 F CB 2.265 41.311 39.000 0.075 0.000 1.208 132 F HN 0.402 nan 8.300 nan 0.000 0.453 133 V N 2.521 122.503 119.914 0.113 0.000 2.881 133 V HA 0.202 3.097 4.120 -2.041 0.000 0.303 133 V C -0.834 175.130 176.094 -0.216 0.000 1.070 133 V CA -0.274 61.940 62.300 -0.142 0.000 1.074 133 V CB 1.005 32.677 31.823 -0.251 0.000 1.012 133 V HN 0.648 nan 8.190 nan 0.000 0.482 134 Y N 2.271 122.414 120.300 -0.261 0.000 2.524 134 Y HA 0.875 4.202 4.550 -2.037 0.000 0.347 134 Y C -0.654 175.081 175.900 -0.274 0.000 1.005 134 Y CA -1.498 56.339 58.100 -0.438 0.000 1.025 134 Y CB 1.392 39.419 38.460 -0.722 0.000 1.275 134 Y HN 0.865 nan 8.280 nan 0.000 0.460 135 H N -0.104 118.953 119.070 -0.021 0.000 3.003 135 H HA 0.507 3.840 4.556 -2.040 0.000 0.327 135 H C -1.547 173.915 175.328 0.223 0.000 1.353 135 H CA -1.533 54.594 56.048 0.133 0.000 1.142 135 H CB 0.791 30.568 29.762 0.025 0.000 1.864 135 H HN 1.134 nan 8.280 nan 0.000 0.529 136 C N 1.810 121.409 119.300 0.499 0.000 2.605 136 C HA 0.808 4.043 4.460 -2.041 0.000 0.404 136 C C 0.614 175.812 174.990 0.347 0.000 1.284 136 C CA 0.650 59.887 59.018 0.365 0.000 2.199 136 C CB -0.995 26.939 27.740 0.323 0.000 2.647 136 C HN 1.025 nan 8.230 nan 0.000 0.604 137 A N 6.606 129.528 122.820 0.169 0.000 3.277 137 A HA 0.541 3.637 4.320 -2.041 0.000 0.281 137 A C -3.001 174.592 177.584 0.016 0.000 1.179 137 A CA -0.683 51.440 52.037 0.144 0.000 0.879 137 A CB 0.269 19.395 19.000 0.210 0.000 1.374 137 A HN 0.717 nan 8.150 nan 0.000 0.590 138 P HA 0.419 nan 4.420 nan 0.000 0.281 138 P C -2.749 174.510 177.300 -0.068 0.000 1.252 138 P CA -1.376 61.640 63.100 -0.141 0.000 0.778 138 P CB 0.333 31.826 31.700 -0.346 0.000 0.895 139 P HA -0.010 nan 4.420 nan 0.000 0.260 139 P C 1.144 178.442 177.300 -0.003 0.000 1.172 139 P CA 1.582 64.679 63.100 -0.005 0.000 0.760 139 P CB -0.093 31.604 31.700 -0.005 0.000 0.773 140 G N 3.178 111.990 108.800 0.021 0.000 2.234 140 G HA2 -0.264 2.471 3.960 -2.041 0.000 0.260 140 G HA3 -0.264 2.471 3.960 -2.041 0.000 0.260 140 G C 0.509 175.452 174.900 0.073 0.000 0.987 140 G CA 0.093 45.212 45.100 0.032 0.000 0.625 140 G HN 0.500 nan 8.290 nan 0.000 0.532 141 M N 0.771 120.424 119.600 0.087 0.000 2.848 141 M HA 0.302 3.557 4.480 -2.041 0.000 0.420 141 M C 1.830 178.263 176.300 0.222 0.000 1.304 141 M CA -0.013 55.422 55.300 0.226 0.000 0.844 141 M CB 0.445 33.202 32.600 0.262 0.000 1.451 141 M HN 0.044 nan 8.290 nan 0.000 0.511 142 V N 2.457 122.453 119.914 0.137 0.000 2.233 142 V HA -0.175 2.720 4.120 -2.041 0.000 0.247 142 V C -0.152 176.041 176.094 0.166 0.000 1.050 142 V CA 2.319 64.697 62.300 0.129 0.000 1.010 142 V CB -1.885 30.005 31.823 0.111 0.000 0.637 142 V HN 0.287 nan 8.190 nan 0.000 0.444 143 P HA -0.210 nan 4.420 nan 0.000 0.218 143 P C 1.473 178.900 177.300 0.212 0.000 1.149 143 P CA 1.801 64.969 63.100 0.115 0.000 0.817 143 P CB -0.186 31.545 31.700 0.052 0.000 0.785 144 W N 1.308 122.683 121.300 0.124 0.000 2.358 144 W HA -0.148 3.286 4.660 -2.043 0.000 0.303 144 W C 2.454 179.098 176.519 0.209 0.000 1.208 144 W CA 1.530 58.976 57.345 0.168 0.000 1.274 144 W CB -1.311 28.333 29.460 0.306 0.000 1.138 144 W HN 0.100 nan 8.180 nan 0.000 0.515 145 H N -1.366 117.695 119.070 -0.015 0.000 2.395 145 H HA -0.115 3.216 4.556 -2.042 0.000 0.299 145 H C 2.146 177.422 175.328 -0.086 0.000 1.070 145 H CA 1.744 57.692 56.048 -0.167 0.000 1.356 145 H CB -0.190 29.556 29.762 -0.027 0.000 1.401 145 H HN -0.002 nan 8.280 nan 0.000 0.524 146 V N 1.226 121.205 119.914 0.109 0.000 2.307 146 V HA -0.185 2.711 4.120 -2.041 0.000 0.245 146 V C 2.602 178.682 176.094 -0.024 0.000 1.045 146 V CA 1.632 63.945 62.300 0.022 0.000 1.024 146 V CB -0.413 31.366 31.823 -0.072 0.000 0.651 146 V HN 0.373 nan 8.190 nan 0.000 0.449 147 V N -2.848 117.074 119.914 0.014 0.000 3.592 147 V HA 0.127 3.023 4.120 -2.041 0.000 0.272 147 V C 1.491 177.614 176.094 0.048 0.000 1.228 147 V CA 1.306 63.627 62.300 0.034 0.000 1.173 147 V CB -0.180 31.758 31.823 0.191 0.000 0.873 147 V HN 0.394 nan 8.190 nan 0.000 0.476 148 S N 0.648 116.338 115.700 -0.017 0.000 2.572 148 S HA 0.521 3.767 4.470 -2.041 0.000 0.228 148 S C 1.553 176.174 174.600 0.035 0.000 0.963 148 S CA 0.588 58.795 58.200 0.012 0.000 0.939 148 S CB 0.436 63.453 63.200 -0.305 0.000 0.804 148 S HN 1.257 nan 8.310 nan 0.000 0.480 149 G N 1.564 110.340 108.800 -0.040 0.000 2.176 149 G HA2 -0.235 2.501 3.960 -2.041 0.000 0.232 149 G HA3 -0.235 2.501 3.960 -2.041 0.000 0.232 149 G C 0.214 175.100 174.900 -0.022 0.000 0.986 149 G CA -0.138 44.939 45.100 -0.038 0.000 0.643 149 G HN 0.467 nan 8.290 nan 0.000 0.522 150 M N 1.808 121.383 119.600 -0.042 0.000 3.422 150 M HA 0.363 3.618 4.480 -2.041 0.000 0.248 150 M C 0.353 176.828 176.300 0.292 0.000 1.433 150 M CA 0.241 55.529 55.300 -0.021 0.000 1.592 150 M CB -0.590 31.901 32.600 -0.183 0.000 1.078 150 M HN 0.601 nan 8.290 nan 0.000 0.578 151 N N -0.098 118.771 118.700 0.282 0.000 2.823 151 N HA 0.863 4.378 4.740 -2.041 0.000 0.251 151 N C -0.784 174.622 175.510 -0.174 0.000 1.392 151 N CA -0.849 52.266 53.050 0.108 0.000 0.864 151 N CB 1.351 39.850 38.487 0.021 0.000 1.481 151 N HN 0.183 nan 8.380 nan 0.000 0.508 152 G N -0.790 107.529 108.800 -0.803 0.000 2.694 152 G HA2 0.892 3.627 3.960 -2.041 0.000 0.246 152 G HA3 0.892 3.627 3.960 -2.041 0.000 0.246 152 G C -1.770 172.576 174.900 -0.924 0.000 1.205 152 G CA -0.217 44.386 45.100 -0.828 0.000 0.891 152 G HN 1.193 nan 8.290 nan 0.000 0.515 153 A N -1.004 121.355 122.820 -0.769 0.000 2.601 153 A HA 0.787 3.882 4.320 -2.041 0.000 0.291 153 A C -1.163 176.376 177.584 -0.076 0.000 1.075 153 A CA -0.035 51.786 52.037 -0.360 0.000 0.671 153 A CB 1.015 19.784 19.000 -0.386 0.000 1.277 153 A HN 1.979 nan 8.150 nan 0.000 0.417 154 I N -1.794 118.820 120.570 0.074 0.000 3.042 154 I HA 0.880 3.826 4.170 -2.041 0.000 0.310 154 I C -0.718 175.428 176.117 0.049 0.000 1.117 154 I CA -1.138 60.201 61.300 0.065 0.000 1.003 154 I CB 2.300 40.400 38.000 0.168 0.000 1.228 154 I HN 0.791 nan 8.210 nan 0.000 0.443 155 M N 4.509 124.107 119.600 -0.003 0.000 2.259 155 M HA 0.577 3.833 4.480 -2.041 0.000 0.304 155 M C -1.939 174.398 176.300 0.063 0.000 1.019 155 M CA -0.691 54.631 55.300 0.037 0.000 0.922 155 M CB 1.957 34.533 32.600 -0.041 0.000 1.600 155 M HN 0.540 nan 8.290 nan 0.000 0.433 156 V N 6.713 126.731 119.914 0.172 0.000 2.275 156 V HA 0.353 3.249 4.120 -2.041 0.000 0.272 156 V C -0.119 176.106 176.094 0.218 0.000 1.028 156 V CA -0.571 61.816 62.300 0.144 0.000 0.810 156 V CB 0.834 32.771 31.823 0.191 0.000 1.043 156 V HN 0.821 nan 8.190 nan 0.000 0.453 157 L N 6.967 128.225 121.223 0.059 0.000 2.417 157 L HA 0.378 3.494 4.340 -2.041 0.000 0.268 157 L C -2.112 174.853 176.870 0.159 0.000 1.158 157 L CA -1.606 53.272 54.840 0.063 0.000 0.819 157 L CB 1.081 43.076 42.059 -0.105 0.000 1.112 157 L HN 0.359 nan 8.230 nan 0.000 0.458 158 P HA 0.099 nan 4.420 nan 0.000 0.269 158 P C 0.010 177.423 177.300 0.187 0.000 1.215 158 P CA -0.210 62.972 63.100 0.136 0.000 0.780 158 P CB 0.522 32.265 31.700 0.072 0.000 0.898 159 R N 1.931 122.508 120.500 0.130 0.000 2.120 159 R HA -0.120 2.996 4.340 -2.041 0.000 0.234 159 R C 1.332 177.644 176.300 0.020 0.000 1.123 159 R CA 1.193 57.328 56.100 0.059 0.000 0.975 159 R CB -0.251 30.049 30.300 -0.001 0.000 0.866 159 R HN 0.625 nan 8.270 nan 0.000 0.446 160 E N 0.838 121.070 120.200 0.053 0.000 2.403 160 E HA 0.130 3.255 4.350 -2.041 0.000 0.188 160 E C 0.629 177.318 176.600 0.148 0.000 1.056 160 E CA 0.508 56.956 56.400 0.080 0.000 0.892 160 E CB 0.001 29.743 29.700 0.069 0.000 1.049 160 E HN 0.288 nan 8.360 nan 0.000 0.465 161 G N 1.107 109.963 108.800 0.095 0.000 2.828 161 G HA2 -0.245 2.490 3.960 -2.041 0.000 0.463 161 G HA3 -0.245 2.490 3.960 -2.041 0.000 0.463 161 G C -0.479 174.393 174.900 -0.047 0.000 1.394 161 G CA -0.335 44.768 45.100 0.005 0.000 0.862 161 G HN 0.231 nan 8.290 nan 0.000 0.540 162 L N 0.640 121.727 121.223 -0.226 0.000 2.439 162 L HA 0.573 3.688 4.340 -2.041 0.000 0.269 162 L C 0.677 177.330 176.870 -0.361 0.000 1.179 162 L CA -0.207 54.438 54.840 -0.325 0.000 0.828 162 L CB 0.837 42.658 42.059 -0.395 0.000 1.106 162 L HN 0.704 nan 8.230 nan 0.000 0.467 163 H N -0.893 118.090 119.070 -0.144 0.000 2.980 163 H HA 0.279 3.610 4.556 -2.042 0.000 0.367 163 H C -0.800 174.510 175.328 -0.031 0.000 1.206 163 H CA -0.911 55.076 56.048 -0.102 0.000 1.126 163 H CB 1.439 31.166 29.762 -0.058 0.000 1.838 163 H HN 0.611 nan 8.280 nan 0.000 0.552 164 D N 0.020 120.394 120.400 -0.044 0.000 2.440 164 D HA 0.119 3.535 4.640 -2.041 0.000 0.269 164 D C 1.651 177.994 176.300 0.071 0.000 1.249 164 D CA -0.119 53.827 54.000 -0.090 0.000 1.055 164 D CB -0.080 40.564 40.800 -0.260 0.000 1.104 164 D HN 0.628 nan 8.370 nan 0.000 0.561 165 G N -0.833 108.011 108.800 0.073 0.000 2.469 165 G HA2 -0.268 2.468 3.960 -2.041 0.000 0.220 165 G HA3 -0.268 2.468 3.960 -2.041 0.000 0.220 165 G C 0.927 175.863 174.900 0.060 0.000 1.136 165 G CA 0.569 45.714 45.100 0.074 0.000 0.759 165 G HN 0.491 nan 8.290 nan 0.000 0.562 166 K N 0.337 120.767 120.400 0.049 0.000 2.965 166 K HA 0.378 3.474 4.320 -2.041 0.000 0.216 166 K C 1.221 177.842 176.600 0.036 0.000 1.164 166 K CA 0.216 56.525 56.287 0.035 0.000 1.153 166 K CB 0.343 32.859 32.500 0.028 0.000 1.045 166 K HN 0.282 nan 8.250 nan 0.000 0.460 167 G N 1.308 110.138 108.800 0.050 0.000 2.212 167 G HA2 -0.337 2.399 3.960 -2.041 0.000 0.266 167 G HA3 -0.337 2.399 3.960 -2.041 0.000 0.266 167 G C 0.204 175.215 174.900 0.184 0.000 0.978 167 G CA 0.310 45.447 45.100 0.062 0.000 0.632 167 G HN 0.313 nan 8.290 nan 0.000 0.537 168 K N 1.523 121.979 120.400 0.094 0.000 2.368 168 K HA 0.643 3.738 4.320 -2.041 0.000 0.282 168 K C 0.854 177.411 176.600 -0.073 0.000 1.035 168 K CA 0.586 56.887 56.287 0.023 0.000 0.973 168 K CB 0.549 33.023 32.500 -0.044 0.000 0.957 168 K HN 0.776 nan 8.250 nan 0.000 0.474 169 A N 4.840 127.551 122.820 -0.182 0.000 2.462 169 A HA 0.337 3.433 4.320 -2.041 0.000 0.243 169 A C -0.619 176.698 177.584 -0.446 0.000 1.076 169 A CA -0.155 51.544 52.037 -0.563 0.000 0.773 169 A CB -0.110 18.650 19.000 -0.401 0.000 1.010 169 A HN 0.695 nan 8.150 nan 0.000 0.493 170 L N 2.790 123.699 121.223 -0.524 0.000 2.342 170 L HA 0.383 3.498 4.340 -2.041 0.000 0.276 170 L C -0.413 176.315 176.870 -0.237 0.000 0.997 170 L CA -0.261 54.278 54.840 -0.502 0.000 0.838 170 L CB 1.935 43.490 42.059 -0.839 0.000 1.224 170 L HN 0.678 nan 8.230 nan 0.000 0.416 171 T N 1.763 116.292 114.554 -0.043 0.000 2.770 171 T HA 0.450 3.575 4.350 -2.041 0.000 0.283 171 T C -0.543 174.282 174.700 0.209 0.000 0.988 171 T CA -0.432 61.652 62.100 -0.026 0.000 0.957 171 T CB 0.553 69.356 68.868 -0.108 0.000 0.930 171 T HN 0.302 nan 8.240 nan 0.000 0.443 172 Y N 0.723 121.166 120.300 0.237 0.000 2.320 172 Y HA 0.540 3.867 4.550 -2.039 0.000 0.324 172 Y C 0.666 176.567 175.900 0.003 0.000 1.190 172 Y CA -1.226 56.919 58.100 0.075 0.000 1.215 172 Y CB 0.623 39.093 38.460 0.017 0.000 1.221 172 Y HN 0.428 nan 8.280 nan 0.000 0.486 173 D N 1.245 121.731 120.400 0.143 0.000 2.301 173 D HA 0.066 3.481 4.640 -2.041 0.000 0.206 173 D C -0.207 176.169 176.300 0.126 0.000 0.979 173 D CA 0.963 55.012 54.000 0.082 0.000 0.874 173 D CB 0.400 41.233 40.800 0.055 0.000 0.968 173 D HN 0.595 nan 8.370 nan 0.000 0.510 174 K N 0.117 120.612 120.400 0.158 0.000 2.508 174 K HA 0.614 3.710 4.320 -2.041 0.000 0.260 174 K C -1.022 175.540 176.600 -0.063 0.000 0.949 174 K CA -0.665 55.645 56.287 0.039 0.000 0.834 174 K CB 3.298 35.788 32.500 -0.016 0.000 1.365 174 K HN -0.136 nan 8.250 nan 0.000 0.437 175 I N 1.400 121.817 120.570 -0.254 0.000 2.619 175 I HA 0.458 3.404 4.170 -2.041 0.000 0.292 175 I C -1.880 173.985 176.117 -0.421 0.000 1.100 175 I CA -0.699 60.409 61.300 -0.320 0.000 1.043 175 I CB 1.335 39.144 38.000 -0.319 0.000 1.239 175 I HN 0.588 nan 8.210 nan 0.000 0.420 176 Y N 6.076 126.361 120.300 -0.024 0.000 2.512 176 Y HA 0.450 3.775 4.550 -2.042 0.000 0.348 176 Y C -1.197 174.697 175.900 -0.011 0.000 0.990 176 Y CA -0.589 57.471 58.100 -0.066 0.000 1.033 176 Y CB 1.858 40.242 38.460 -0.126 0.000 1.259 176 Y HN 0.431 nan 8.280 nan 0.000 0.461 177 Y N 2.364 122.656 120.300 -0.013 0.000 2.328 177 Y HA 0.683 4.006 4.550 -2.045 0.000 0.333 177 Y C -1.526 174.285 175.900 -0.148 0.000 0.958 177 Y CA -1.891 56.166 58.100 -0.072 0.000 1.167 177 Y CB 0.919 39.344 38.460 -0.058 0.000 1.151 177 Y HN 0.355 nan 8.280 nan 0.000 0.470 178 V N 6.474 126.105 119.914 -0.472 0.000 2.328 178 V HA 0.554 3.450 4.120 -2.041 0.000 0.278 178 V C 0.491 176.044 176.094 -0.902 0.000 1.021 178 V CA -0.479 61.383 62.300 -0.730 0.000 0.838 178 V CB 1.113 32.499 31.823 -0.729 0.000 0.999 178 V HN 0.996 nan 8.190 nan 0.000 0.447 179 G N 3.504 111.774 108.800 -0.884 0.000 2.319 179 G HA2 0.535 3.270 3.960 -2.041 0.000 0.308 179 G HA3 0.535 3.270 3.960 -2.041 0.000 0.308 179 G C -0.513 174.235 174.900 -0.253 0.000 1.117 179 G CA -0.311 44.446 45.100 -0.571 0.000 0.903 179 G HN 0.716 nan 8.290 nan 0.000 0.436 180 E N 1.438 121.568 120.200 -0.118 0.000 2.175 180 E HA 0.453 3.578 4.350 -2.041 0.000 0.278 180 E C -0.724 175.857 176.600 -0.033 0.000 0.969 180 E CA -0.683 55.778 56.400 0.102 0.000 0.796 180 E CB 1.285 31.185 29.700 0.333 0.000 1.104 180 E HN 0.361 nan 8.360 nan 0.000 0.395 181 Q N 3.463 123.195 119.800 -0.113 0.000 2.337 181 Q HA 0.220 3.336 4.340 -2.041 0.000 0.270 181 Q C -1.850 173.924 176.000 -0.376 0.000 1.043 181 Q CA -0.821 54.799 55.803 -0.304 0.000 0.794 181 Q CB 1.420 29.861 28.738 -0.494 0.000 1.281 181 Q HN 0.558 nan 8.270 nan 0.000 0.446 182 D N 3.256 123.446 120.400 -0.350 0.000 2.232 182 D HA 0.328 3.743 4.640 -2.041 0.000 0.242 182 D C -0.831 175.205 176.300 -0.440 0.000 1.093 182 D CA -0.171 53.638 54.000 -0.318 0.000 0.845 182 D CB 0.525 41.230 40.800 -0.159 0.000 1.124 182 D HN 0.242 nan 8.370 nan 0.000 0.467 183 F N 0.967 120.760 119.950 -0.262 0.000 2.507 183 F HA 0.376 3.681 4.527 -2.036 0.000 0.327 183 F C -0.427 175.137 175.800 -0.393 0.000 1.068 183 F CA -0.963 56.938 58.000 -0.166 0.000 0.965 183 F CB 1.573 40.488 39.000 -0.142 0.000 1.192 183 F HN 0.195 nan 8.300 nan 0.000 0.476 184 Y N 1.659 122.139 120.300 0.301 0.000 2.787 184 Y HA 0.472 3.794 4.550 -2.047 0.000 0.352 184 Y C -0.670 175.361 175.900 0.219 0.000 1.027 184 Y CA -1.012 57.219 58.100 0.219 0.000 1.219 184 Y CB 0.925 39.477 38.460 0.153 0.000 1.110 184 Y HN 0.141 nan 8.280 nan 0.000 0.614 185 V N 4.422 124.515 119.914 0.299 0.000 2.406 185 V HA 0.335 3.230 4.120 -2.041 0.000 0.272 185 V C -2.107 174.223 176.094 0.393 0.000 1.043 185 V CA -2.213 60.255 62.300 0.280 0.000 0.915 185 V CB 1.050 32.906 31.823 0.056 0.000 0.988 185 V HN 0.405 nan 8.190 nan 0.000 0.466 186 P HA 0.320 nan 4.420 nan 0.000 0.269 186 P C -0.466 176.999 177.300 0.275 0.000 1.215 186 P CA -0.153 63.122 63.100 0.292 0.000 0.780 186 P CB 0.591 32.483 31.700 0.319 0.000 0.898 187 R N 1.275 121.858 120.500 0.138 0.000 2.686 187 R HA 0.326 3.442 4.340 -2.041 0.000 0.286 187 R C -0.143 176.159 176.300 0.003 0.000 0.969 187 R CA -0.803 55.301 56.100 0.008 0.000 0.898 187 R CB 1.265 31.489 30.300 -0.126 0.000 1.183 187 R HN 0.514 nan 8.270 nan 0.000 0.456 188 D N 0.498 120.881 120.400 -0.028 0.000 2.414 188 D HA -0.042 3.373 4.640 -2.041 0.000 0.259 188 D C 0.508 176.790 176.300 -0.030 0.000 1.269 188 D CA -0.423 53.564 54.000 -0.021 0.000 1.028 188 D CB 0.515 41.295 40.800 -0.033 0.000 1.093 188 D HN 0.472 nan 8.370 nan 0.000 0.545 189 E N -1.112 119.075 120.200 -0.021 0.000 2.463 189 E HA -0.158 2.967 4.350 -2.041 0.000 0.201 189 E C 0.375 176.956 176.600 -0.033 0.000 1.045 189 E CA 1.057 57.444 56.400 -0.022 0.000 0.872 189 E CB -0.837 28.854 29.700 -0.014 0.000 0.797 189 E HN 0.541 nan 8.360 nan 0.000 0.538 190 N N -0.345 118.328 118.700 -0.044 0.000 2.203 190 N HA 0.204 3.720 4.740 -2.041 0.000 0.207 190 N C 0.434 175.898 175.510 -0.077 0.000 1.130 190 N CA 0.171 53.190 53.050 -0.051 0.000 0.861 190 N CB 0.982 39.442 38.487 -0.046 0.000 1.005 190 N HN 0.295 nan 8.380 nan 0.000 0.507 191 G N 1.266 110.008 108.800 -0.097 0.000 2.143 191 G HA2 -0.295 2.441 3.960 -2.041 0.000 0.248 191 G HA3 -0.295 2.441 3.960 -2.041 0.000 0.248 191 G C -0.154 174.597 174.900 -0.249 0.000 0.991 191 G CA 0.077 45.086 45.100 -0.153 0.000 0.689 191 G HN 0.236 nan 8.290 nan 0.000 0.522 192 K N -0.293 119.988 120.400 -0.198 0.000 2.159 192 K HA 0.497 3.593 4.320 -2.041 0.000 0.266 192 K C -0.064 176.423 176.600 -0.187 0.000 0.975 192 K CA -0.882 55.279 56.287 -0.209 0.000 0.865 192 K CB 1.083 33.528 32.500 -0.092 0.000 1.087 192 K HN 0.218 nan 8.250 nan 0.000 0.446 193 Y N 2.170 122.475 120.300 0.008 0.000 2.620 193 Y HA -0.057 3.268 4.550 -2.042 0.000 0.330 193 Y C 0.774 176.656 175.900 -0.030 0.000 1.186 193 Y CA 0.220 58.330 58.100 0.016 0.000 1.467 193 Y CB 0.360 38.841 38.460 0.034 0.000 1.262 193 Y HN 0.236 nan 8.280 nan 0.000 0.550 194 K N 3.951 124.425 120.400 0.124 0.000 2.154 194 K HA 0.379 3.474 4.320 -2.041 0.000 0.264 194 K C -0.555 175.923 176.600 -0.202 0.000 1.008 194 K CA -0.799 55.425 56.287 -0.103 0.000 0.937 194 K CB 0.916 33.301 32.500 -0.192 0.000 1.002 194 K HN 0.528 nan 8.250 nan 0.000 0.469 195 K N 1.598 121.767 120.400 -0.385 0.000 2.328 195 K HA 0.416 3.512 4.320 -2.041 0.000 0.246 195 K C -1.283 175.024 176.600 -0.489 0.000 0.955 195 K CA -0.781 55.345 56.287 -0.268 0.000 0.817 195 K CB 1.404 33.837 32.500 -0.111 0.000 1.208 195 K HN 0.392 nan 8.250 nan 0.000 0.432 196 Y N 0.100 120.502 120.300 0.171 0.000 2.581 196 Y HA 0.104 3.430 4.550 -2.041 0.000 0.345 196 Y C 0.786 176.861 175.900 0.291 0.000 1.036 196 Y CA -0.891 57.327 58.100 0.197 0.000 1.042 196 Y CB 1.585 40.156 38.460 0.185 0.000 1.289 196 Y HN 0.585 nan 8.280 nan 0.000 0.471 197 E N 1.240 121.631 120.200 0.319 0.000 2.028 197 E HA 0.175 3.300 4.350 -2.041 0.000 0.190 197 E C 0.135 176.845 176.600 0.183 0.000 0.984 197 E CA 1.084 57.617 56.400 0.221 0.000 0.800 197 E CB -0.018 29.759 29.700 0.129 0.000 0.758 197 E HN 0.516 nan 8.360 nan 0.000 0.448 198 A N -0.002 122.818 122.820 -0.001 0.000 2.423 198 A HA 0.556 3.651 4.320 -2.041 0.000 0.304 198 A C -2.104 175.175 177.584 -0.510 0.000 1.104 198 A CA -1.765 50.134 52.037 -0.230 0.000 0.757 198 A CB 1.039 20.004 19.000 -0.058 0.000 1.313 198 A HN -0.133 nan 8.150 nan 0.000 0.423 199 P HA -0.205 nan 4.420 nan 0.000 0.216 199 P C 1.706 179.074 177.300 0.114 0.000 1.167 199 P CA 2.617 65.581 63.100 -0.227 0.000 0.914 199 P CB 0.111 31.780 31.700 -0.051 0.000 0.793 200 G N -0.414 108.463 108.800 0.128 0.000 2.485 200 G HA2 -0.260 2.475 3.960 -2.041 0.000 0.221 200 G HA3 -0.260 2.475 3.960 -2.041 0.000 0.221 200 G C 1.107 175.980 174.900 -0.045 0.000 1.115 200 G CA 1.023 46.171 45.100 0.081 0.000 0.751 200 G HN 0.240 nan 8.290 nan 0.000 0.567 201 D N 0.699 121.059 120.400 -0.066 0.000 2.312 201 D HA 0.040 3.456 4.640 -2.041 0.000 0.211 201 D C 2.442 178.560 176.300 -0.303 0.000 0.964 201 D CA 0.956 54.914 54.000 -0.070 0.000 0.877 201 D CB 0.035 40.873 40.800 0.065 0.000 0.924 201 D HN 0.408 nan 8.370 nan 0.000 0.515 202 A N -0.347 122.166 122.820 -0.512 0.000 2.267 202 A HA 0.007 3.103 4.320 -2.041 0.000 0.213 202 A C 1.751 179.063 177.584 -0.454 0.000 1.192 202 A CA -0.235 51.212 52.037 -0.983 0.000 0.851 202 A CB -0.373 18.099 19.000 -0.879 0.000 0.881 202 A HN 0.181 nan 8.150 nan 0.000 0.494 203 Y N 1.232 121.233 120.300 -0.497 0.000 2.030 203 Y HA -0.346 2.979 4.550 -2.040 0.000 0.274 203 Y C 2.309 177.907 175.900 -0.503 0.000 1.153 203 Y CA 2.690 60.324 58.100 -0.777 0.000 1.115 203 Y CB -0.290 37.554 38.460 -1.026 0.000 0.969 203 Y HN 0.476 nan 8.280 nan 0.000 0.488 204 E N -0.082 119.928 120.200 -0.316 0.000 2.049 204 E HA -0.280 2.845 4.350 -2.041 0.000 0.198 204 E C 1.808 178.252 176.600 -0.259 0.000 1.007 204 E CA 2.056 58.294 56.400 -0.269 0.000 0.809 204 E CB -0.295 29.360 29.700 -0.075 0.000 0.749 204 E HN 0.547 nan 8.360 nan 0.000 0.450 205 D N -0.569 119.728 120.400 -0.172 0.000 2.144 205 D HA -0.115 3.301 4.640 -2.041 0.000 0.199 205 D C 1.952 178.207 176.300 -0.075 0.000 0.984 205 D CA 1.630 55.593 54.000 -0.062 0.000 0.834 205 D CB -0.506 40.340 40.800 0.075 0.000 0.955 205 D HN 0.230 nan 8.370 nan 0.000 0.465 206 T N 0.350 114.810 114.554 -0.156 0.000 2.777 206 T HA -0.076 3.049 4.350 -2.041 0.000 0.266 206 T C 2.246 176.849 174.700 -0.161 0.000 1.040 206 T CA 0.571 62.626 62.100 -0.075 0.000 1.141 206 T CB -0.274 68.579 68.868 -0.025 0.000 0.868 206 T HN -0.028 nan 8.240 nan 0.000 0.444 207 V N 2.721 122.404 119.914 -0.386 0.000 2.332 207 V HA -0.239 2.656 4.120 -2.041 0.000 0.248 207 V C 2.504 178.476 176.094 -0.205 0.000 1.055 207 V CA 2.063 64.135 62.300 -0.381 0.000 1.038 207 V CB -0.631 30.843 31.823 -0.581 0.000 0.651 207 V HN 0.671 nan 8.190 nan 0.000 0.450 208 K N -0.147 120.165 120.400 -0.146 0.000 2.288 208 K HA -0.049 3.046 4.320 -2.041 0.000 0.201 208 K C 1.809 178.396 176.600 -0.022 0.000 1.048 208 K CA 1.344 57.587 56.287 -0.072 0.000 0.956 208 K CB -0.305 32.168 32.500 -0.046 0.000 0.746 208 K HN 0.322 nan 8.250 nan 0.000 0.461 209 V N 1.649 121.570 119.914 0.012 0.000 2.488 209 V HA -0.135 2.761 4.120 -2.041 0.000 0.246 209 V C 2.395 178.543 176.094 0.090 0.000 1.046 209 V CA 1.534 63.898 62.300 0.105 0.000 1.053 209 V CB -0.437 31.510 31.823 0.206 0.000 0.679 209 V HN 0.320 nan 8.190 nan 0.000 0.458 210 M N -0.467 119.081 119.600 -0.086 0.000 2.149 210 M HA -0.197 3.059 4.480 -2.041 0.000 0.261 210 M C 2.346 178.523 176.300 -0.204 0.000 1.064 210 M CA 1.852 56.922 55.300 -0.383 0.000 1.102 210 M CB -0.441 31.906 32.600 -0.422 0.000 1.369 210 M HN 0.172 nan 8.290 nan 0.000 0.408 211 R N -0.314 120.122 120.500 -0.107 0.000 2.237 211 R HA -0.076 3.040 4.340 -2.041 0.000 0.219 211 R C 2.102 178.395 176.300 -0.011 0.000 1.080 211 R CA 1.633 57.698 56.100 -0.059 0.000 0.995 211 R CB -0.517 29.752 30.300 -0.050 0.000 0.875 211 R HN 0.518 nan 8.270 nan 0.000 0.462 212 T N -1.851 112.717 114.554 0.023 0.000 3.113 212 T HA 0.085 3.211 4.350 -2.041 0.000 0.256 212 T C 1.116 175.864 174.700 0.080 0.000 1.131 212 T CA 0.130 62.262 62.100 0.053 0.000 1.074 212 T CB -0.095 68.818 68.868 0.075 0.000 0.944 212 T HN 0.264 nan 8.240 nan 0.000 0.516 213 L N 0.273 121.551 121.223 0.092 0.000 4.367 213 L HA -0.149 2.967 4.340 -2.041 0.000 0.424 213 L C -0.453 176.554 176.870 0.229 0.000 1.152 213 L CA 0.733 55.656 54.840 0.139 0.000 0.974 213 L CB -2.654 39.452 42.059 0.078 0.000 2.012 213 L HN 0.393 nan 8.230 nan 0.000 0.922 214 T N 0.783 115.491 114.554 0.256 0.000 2.842 214 T HA 0.446 3.572 4.350 -2.041 0.000 0.308 214 T C -2.031 172.745 174.700 0.126 0.000 1.041 214 T CA -1.022 61.176 62.100 0.163 0.000 0.964 214 T CB 1.815 70.740 68.868 0.094 0.000 0.972 214 T HN 0.004 nan 8.240 nan 0.000 0.460 215 P HA 0.150 nan 4.420 nan 0.000 0.272 215 P C 0.919 178.097 177.300 -0.203 0.000 1.230 215 P CA -0.303 62.487 63.100 -0.516 0.000 0.788 215 P CB 0.850 32.189 31.700 -0.601 0.000 0.949 216 T N -2.187 112.286 114.554 -0.134 0.000 3.051 216 T HA 0.081 3.206 4.350 -2.041 0.000 0.255 216 T C 0.239 174.770 174.700 -0.282 0.000 1.085 216 T CA 0.676 62.748 62.100 -0.045 0.000 1.109 216 T CB -0.457 68.532 68.868 0.202 0.000 0.921 216 T HN 0.516 nan 8.240 nan 0.000 0.488 217 H N -0.794 118.208 119.070 -0.112 0.000 2.930 217 H HA 0.720 4.051 4.556 -2.042 0.000 0.371 217 H C -1.554 173.706 175.328 -0.114 0.000 1.169 217 H CA -0.858 55.139 56.048 -0.086 0.000 1.157 217 H CB 2.327 32.067 29.762 -0.036 0.000 1.789 217 H HN 0.024 nan 8.280 nan 0.000 0.547 218 V N 2.935 122.833 119.914 -0.027 0.000 2.462 218 V HA 0.472 3.367 4.120 -2.041 0.000 0.288 218 V C -0.623 175.351 176.094 -0.199 0.000 1.020 218 V CA -0.740 61.480 62.300 -0.134 0.000 0.857 218 V CB 1.348 33.062 31.823 -0.183 0.000 1.013 218 V HN 0.687 nan 8.190 nan 0.000 0.431 219 V N 1.187 121.007 119.914 -0.157 0.000 3.074 219 V HA 0.800 3.696 4.120 -2.041 0.000 0.314 219 V C -1.182 174.833 176.094 -0.133 0.000 1.117 219 V CA -0.842 61.338 62.300 -0.201 0.000 1.014 219 V CB 2.537 34.352 31.823 -0.013 0.000 1.057 219 V HN 0.400 nan 8.190 nan 0.000 0.438 220 F N 1.237 121.124 119.950 -0.105 0.000 2.450 220 F HA 0.594 3.892 4.527 -2.049 0.000 0.332 220 F C 1.011 176.722 175.800 -0.147 0.000 1.093 220 F CA -0.937 56.970 58.000 -0.155 0.000 1.003 220 F CB 0.745 39.653 39.000 -0.154 0.000 1.151 220 F HN 0.862 nan 8.300 nan 0.000 0.474 221 N N 1.530 120.236 118.700 0.010 0.000 2.721 221 N HA -0.202 3.313 4.740 -2.041 0.000 0.249 221 N C 0.956 176.465 175.510 -0.003 0.000 1.072 221 N CA 1.316 54.333 53.050 -0.055 0.000 0.710 221 N CB -0.897 37.540 38.487 -0.083 0.000 0.993 221 N HN 1.135 nan 8.380 nan 0.000 0.547 222 G N -2.896 105.927 108.800 0.039 0.000 2.184 222 G HA2 0.088 2.824 3.960 -2.041 0.000 0.264 222 G HA3 0.088 2.824 3.960 -2.041 0.000 0.264 222 G C 0.176 175.118 174.900 0.070 0.000 0.975 222 G CA 0.839 46.000 45.100 0.102 0.000 0.642 222 G HN 1.557 nan 8.290 nan 0.000 0.536 223 A N -1.494 121.340 122.820 0.022 0.000 2.599 223 A HA 0.746 3.842 4.320 -2.041 0.000 0.294 223 A C -0.192 177.366 177.584 -0.043 0.000 1.055 223 A CA 0.084 52.102 52.037 -0.032 0.000 0.683 223 A CB 1.021 19.987 19.000 -0.057 0.000 1.278 223 A HN 1.451 nan 8.150 nan 0.000 0.412 224 V N 1.465 121.347 119.914 -0.053 0.000 2.673 224 V HA 0.393 3.288 4.120 -2.041 0.000 0.303 224 V C 1.747 177.800 176.094 -0.068 0.000 1.046 224 V CA 1.908 64.168 62.300 -0.067 0.000 1.126 224 V CB 0.516 32.317 31.823 -0.037 0.000 0.934 224 V HN 2.491 nan 8.190 nan 0.000 0.487 225 G N 3.721 112.466 108.800 -0.092 0.000 2.175 225 G HA2 -0.282 2.454 3.960 -2.041 0.000 0.265 225 G HA3 -0.282 2.454 3.960 -2.041 0.000 0.265 225 G C 1.047 175.901 174.900 -0.076 0.000 0.979 225 G CA 0.651 45.696 45.100 -0.092 0.000 0.663 225 G HN 1.448 nan 8.290 nan 0.000 0.533 226 A N -0.588 122.196 122.820 -0.059 0.000 1.986 226 A HA 0.247 3.343 4.320 -2.041 0.000 0.220 226 A C 1.847 179.392 177.584 -0.065 0.000 1.171 226 A CA 1.692 53.702 52.037 -0.047 0.000 0.640 226 A CB -0.139 18.843 19.000 -0.030 0.000 0.811 226 A HN 1.001 nan 8.150 nan 0.000 0.451 227 L N 0.637 121.809 121.223 -0.085 0.000 3.154 227 L HA 0.218 3.334 4.340 -2.041 0.000 0.266 227 L C 0.206 176.975 176.870 -0.169 0.000 1.300 227 L CA -0.088 54.670 54.840 -0.136 0.000 1.028 227 L CB 0.150 42.108 42.059 -0.169 0.000 1.412 227 L HN 0.407 nan 8.230 nan 0.000 0.564 228 T N -4.275 110.183 114.554 -0.159 0.000 2.907 228 T HA 0.809 3.935 4.350 -2.041 0.000 0.290 228 T C 0.752 175.464 174.700 0.019 0.000 1.066 228 T CA 0.058 62.033 62.100 -0.208 0.000 1.012 228 T CB 2.558 71.177 68.868 -0.416 0.000 1.184 228 T HN 0.296 nan 8.240 nan 0.000 0.522 229 G N 1.552 110.478 108.800 0.210 0.000 2.596 229 G HA2 -0.325 2.411 3.960 -2.041 0.000 0.304 229 G HA3 -0.325 2.411 3.960 -2.041 0.000 0.304 229 G C 0.456 175.407 174.900 0.084 0.000 1.189 229 G CA 0.749 45.934 45.100 0.142 0.000 0.986 229 G HN 0.800 nan 8.290 nan 0.000 0.548 230 D N 0.974 121.405 120.400 0.052 0.000 2.310 230 D HA 0.043 3.459 4.640 -2.041 0.000 0.212 230 D C 2.091 178.412 176.300 0.034 0.000 0.965 230 D CA 1.214 55.239 54.000 0.041 0.000 0.879 230 D CB -0.033 40.789 40.800 0.035 0.000 0.921 230 D HN 0.526 nan 8.370 nan 0.000 0.510 231 K N 0.249 120.659 120.400 0.017 0.000 2.437 231 K HA 0.335 3.430 4.320 -2.041 0.000 0.205 231 K C 0.251 176.809 176.600 -0.071 0.000 1.026 231 K CA -0.315 55.968 56.287 -0.006 0.000 1.153 231 K CB 0.977 33.468 32.500 -0.015 0.000 0.863 231 K HN -0.032 nan 8.250 nan 0.000 0.502 232 A N 1.153 123.944 122.820 -0.048 0.000 2.483 232 A HA 0.179 3.275 4.320 -2.041 0.000 0.238 232 A C 0.191 177.617 177.584 -0.264 0.000 1.070 232 A CA -0.071 51.897 52.037 -0.114 0.000 0.770 232 A CB 0.083 19.094 19.000 0.018 0.000 1.008 232 A HN 0.247 nan 8.150 nan 0.000 0.497 233 M N 1.571 120.808 119.600 -0.606 0.000 2.242 233 M HA 0.332 3.588 4.480 -2.041 0.000 0.344 233 M C 0.750 176.754 176.300 -0.493 0.000 1.140 233 M CA 0.201 54.934 55.300 -0.946 0.000 1.160 233 M CB 1.044 32.394 32.600 -2.083 0.000 1.491 233 M HN 0.876 nan 8.290 nan 0.000 0.459 234 T N -0.297 114.189 114.554 -0.115 0.000 2.932 234 T HA 0.961 4.086 4.350 -2.041 0.000 0.289 234 T C -0.723 174.135 174.700 0.263 0.000 1.039 234 T CA -0.810 61.358 62.100 0.115 0.000 1.024 234 T CB 2.083 71.027 68.868 0.127 0.000 1.090 234 T HN 0.897 nan 8.240 nan 0.000 0.496 235 A N 0.276 123.155 122.820 0.098 0.000 2.540 235 A HA 0.933 4.028 4.320 -2.041 0.000 0.291 235 A C -1.286 176.256 177.584 -0.069 0.000 1.083 235 A CA -0.679 51.374 52.037 0.026 0.000 0.650 235 A CB 0.683 19.611 19.000 -0.121 0.000 1.292 235 A HN 1.833 nan 8.150 nan 0.000 0.435 236 A N -0.468 122.332 122.820 -0.032 0.000 2.469 236 A HA 0.725 3.820 4.320 -2.041 0.000 0.299 236 A C -0.499 177.100 177.584 0.025 0.000 1.098 236 A CA -0.488 51.546 52.037 -0.005 0.000 0.737 236 A CB 1.046 20.067 19.000 0.035 0.000 1.312 236 A HN 1.718 nan 8.150 nan 0.000 0.414 237 V N 1.334 121.278 119.914 0.050 0.000 2.617 237 V HA 0.385 3.281 4.120 -2.041 0.000 0.304 237 V C 1.589 177.725 176.094 0.069 0.000 1.040 237 V CA 2.280 64.634 62.300 0.089 0.000 1.149 237 V CB 0.409 32.281 31.823 0.081 0.000 0.914 237 V HN 2.157 nan 8.190 nan 0.000 0.487 238 G N 3.716 112.554 108.800 0.064 0.000 2.234 238 G HA2 -0.189 2.546 3.960 -2.041 0.000 0.235 238 G HA3 -0.189 2.546 3.960 -2.041 0.000 0.235 238 G C 0.100 175.020 174.900 0.034 0.000 0.997 238 G CA 0.104 45.223 45.100 0.032 0.000 0.623 238 G HN 0.646 nan 8.290 nan 0.000 0.514 239 E N 0.876 121.117 120.200 0.069 0.000 2.331 239 E HA 0.466 3.592 4.350 -2.041 0.000 0.272 239 E C -0.061 176.552 176.600 0.022 0.000 1.036 239 E CA -0.231 56.210 56.400 0.068 0.000 0.864 239 E CB 0.694 30.458 29.700 0.106 0.000 1.035 239 E HN 0.271 nan 8.360 nan 0.000 0.408 240 K N 1.872 122.250 120.400 -0.037 0.000 2.240 240 K HA 0.367 3.463 4.320 -2.041 0.000 0.271 240 K C -1.028 175.415 176.600 -0.261 0.000 1.018 240 K CA -0.491 55.656 56.287 -0.233 0.000 0.874 240 K CB 1.464 33.887 32.500 -0.128 0.000 1.098 240 K HN 0.157 nan 8.250 nan 0.000 0.458 241 V N 4.111 123.789 119.914 -0.393 0.000 2.604 241 V HA 0.353 3.248 4.120 -2.041 0.000 0.305 241 V C -0.882 175.012 176.094 -0.334 0.000 1.043 241 V CA -1.072 61.108 62.300 -0.201 0.000 0.888 241 V CB 1.675 33.539 31.823 0.068 0.000 0.995 241 V HN 0.553 nan 8.190 nan 0.000 0.429 242 L N 6.027 127.104 121.223 -0.244 0.000 2.287 242 L HA 0.641 3.756 4.340 -2.041 0.000 0.287 242 L C -0.604 176.242 176.870 -0.039 0.000 1.022 242 L CA 0.161 54.897 54.840 -0.174 0.000 0.814 242 L CB 1.061 42.861 42.059 -0.431 0.000 1.217 242 L HN 0.557 nan 8.230 nan 0.000 0.420 243 I N 6.166 126.785 120.570 0.083 0.000 2.354 243 I HA 0.318 3.264 4.170 -2.041 0.000 0.286 243 I C -0.554 175.684 176.117 0.201 0.000 1.007 243 I CA -0.784 60.596 61.300 0.133 0.000 1.167 243 I CB 1.529 39.581 38.000 0.087 0.000 1.320 243 I HN 0.240 nan 8.210 nan 0.000 0.458 244 V N 5.899 125.925 119.914 0.185 0.000 2.465 244 V HA 0.238 3.133 4.120 -2.041 0.000 0.279 244 V C -0.406 175.894 176.094 0.344 0.000 1.045 244 V CA -0.346 62.101 62.300 0.245 0.000 0.938 244 V CB 1.161 33.081 31.823 0.161 0.000 0.986 244 V HN 0.638 nan 8.190 nan 0.000 0.467 245 H N 2.728 121.953 119.070 0.258 0.000 2.667 245 H HA 0.656 3.995 4.556 -2.029 0.000 0.353 245 H C -0.307 175.136 175.328 0.192 0.000 1.072 245 H CA -0.180 55.997 56.048 0.215 0.000 1.214 245 H CB 1.592 31.507 29.762 0.256 0.000 1.600 245 H HN 0.785 nan 8.280 nan 0.000 0.527 246 S N 4.627 120.506 115.700 0.299 0.000 2.568 246 S HA 0.460 3.705 4.470 -2.041 0.000 0.293 246 S C -1.208 173.498 174.600 0.177 0.000 1.089 246 S CA -0.937 57.407 58.200 0.241 0.000 0.945 246 S CB 2.423 65.748 63.200 0.208 0.000 1.077 246 S HN 0.614 nan 8.310 nan 0.000 0.485 247 Q N 0.868 120.733 119.800 0.108 0.000 2.374 247 Q HA 0.494 3.610 4.340 -2.041 0.000 0.250 247 Q C 0.157 176.160 176.000 0.006 0.000 0.918 247 Q CA -0.329 55.504 55.803 0.049 0.000 0.778 247 Q CB 1.600 30.367 28.738 0.048 0.000 1.328 247 Q HN 0.977 nan 8.270 nan 0.000 0.445 248 A N 3.104 125.905 122.820 -0.031 0.000 2.119 248 A HA -0.056 3.039 4.320 -2.041 0.000 0.216 248 A C 1.216 178.754 177.584 -0.077 0.000 1.152 248 A CA 1.711 53.708 52.037 -0.065 0.000 0.708 248 A CB 0.148 19.078 19.000 -0.116 0.000 0.805 248 A HN 0.634 nan 8.150 nan 0.000 0.460 249 N N -2.113 116.560 118.700 -0.045 0.000 2.272 249 N HA 0.134 3.649 4.740 -2.041 0.000 0.228 249 N C 0.190 175.708 175.510 0.013 0.000 1.206 249 N CA -0.008 53.027 53.050 -0.025 0.000 0.855 249 N CB 0.540 39.015 38.487 -0.019 0.000 1.248 249 N HN 0.320 nan 8.380 nan 0.000 0.476 250 R N 0.259 120.765 120.500 0.010 0.000 2.725 250 R HA 0.296 3.411 4.340 -2.041 0.000 0.277 250 R C -1.402 174.883 176.300 -0.026 0.000 0.987 250 R CA -0.647 55.465 56.100 0.019 0.000 0.901 250 R CB 0.971 31.299 30.300 0.046 0.000 1.207 250 R HN 0.028 nan 8.270 nan 0.000 0.463 251 D N 1.075 121.456 120.400 -0.030 0.000 2.400 251 D HA 0.109 3.524 4.640 -2.041 0.000 0.238 251 D C -0.204 175.991 176.300 -0.174 0.000 1.157 251 D CA 0.780 54.681 54.000 -0.164 0.000 0.889 251 D CB 1.418 42.224 40.800 0.011 0.000 1.199 251 D HN 0.412 nan 8.370 nan 0.000 0.436 252 T N -0.410 113.929 114.554 -0.357 0.000 2.843 252 T HA 0.572 3.698 4.350 -2.041 0.000 0.302 252 T C -1.490 173.013 174.700 -0.328 0.000 1.232 252 T CA -0.997 60.961 62.100 -0.235 0.000 1.009 252 T CB 1.004 69.781 68.868 -0.151 0.000 1.254 252 T HN 0.503 nan 8.240 nan 0.000 0.504 253 R N 2.150 122.522 120.500 -0.212 0.000 2.629 253 R HA 0.414 3.529 4.340 -2.041 0.000 0.275 253 R C -3.195 172.853 176.300 -0.420 0.000 1.719 253 R CA -1.827 54.163 56.100 -0.185 0.000 1.472 253 R CB 0.768 31.106 30.300 0.063 0.000 1.237 253 R HN 0.307 nan 8.270 nan 0.000 0.589 254 P HA 0.046 nan 4.420 nan 0.000 0.269 254 P C -0.867 175.605 177.300 -1.379 0.000 1.209 254 P CA 0.304 62.731 63.100 -1.120 0.000 0.776 254 P CB 0.643 31.627 31.700 -1.193 0.000 0.876 255 D N 2.144 121.949 120.400 -0.991 0.000 2.937 255 D HA 0.166 3.581 4.640 -2.041 0.000 0.215 255 D C -1.847 174.302 176.300 -0.250 0.000 1.274 255 D CA -0.458 53.184 54.000 -0.596 0.000 0.869 255 D CB 1.268 41.963 40.800 -0.174 0.000 1.675 255 D HN 0.067 nan 8.370 nan 0.000 0.538 256 L N 5.321 126.550 121.223 0.010 0.000 2.270 256 L HA 0.477 3.593 4.340 -2.041 0.000 0.286 256 L C -0.391 176.567 176.870 0.147 0.000 1.059 256 L CA -0.377 54.588 54.840 0.208 0.000 0.839 256 L CB 0.248 42.404 42.059 0.162 0.000 1.221 256 L HN 0.369 nan 8.230 nan 0.000 0.431 257 I N 6.337 127.034 120.570 0.211 0.000 2.581 257 I HA 0.272 3.217 4.170 -2.041 0.000 0.285 257 I C 1.390 177.613 176.117 0.176 0.000 1.129 257 I CA 0.920 62.323 61.300 0.172 0.000 1.397 257 I CB 0.171 38.285 38.000 0.189 0.000 1.399 257 I HN 0.901 nan 8.210 nan 0.000 0.537 258 G N 4.103 112.941 108.800 0.063 0.000 2.238 258 G HA2 -0.151 2.585 3.960 -2.041 0.000 0.217 258 G HA3 -0.151 2.585 3.960 -2.041 0.000 0.217 258 G C 0.290 175.248 174.900 0.098 0.000 0.996 258 G CA -0.245 44.855 45.100 0.001 0.000 0.632 258 G HN 0.962 nan 8.290 nan 0.000 0.503 259 G N -1.260 107.535 108.800 -0.008 0.000 3.262 259 G HA2 0.781 3.517 3.960 -2.041 0.000 0.229 259 G HA3 0.781 3.517 3.960 -2.041 0.000 0.229 259 G C -0.777 173.540 174.900 -0.972 0.000 1.280 259 G CA -0.021 44.830 45.100 -0.414 0.000 0.951 259 G HN 0.672 nan 8.290 nan 0.000 0.589 260 H N -2.502 116.138 119.070 -0.715 0.000 2.928 260 H HA 0.578 3.908 4.556 -2.043 0.000 0.285 260 H C -0.169 174.958 175.328 -0.336 0.000 1.438 260 H CA -0.303 55.580 56.048 -0.275 0.000 1.176 260 H CB 1.536 31.263 29.762 -0.059 0.000 1.864 260 H HN 0.796 nan 8.280 nan 0.000 0.567 261 G N 0.123 108.952 108.800 0.049 0.000 2.716 261 G HA2 0.172 2.907 3.960 -2.041 0.000 0.333 261 G HA3 0.172 2.907 3.960 -2.041 0.000 0.333 261 G C -0.354 174.466 174.900 -0.133 0.000 1.168 261 G CA -0.387 44.565 45.100 -0.246 0.000 1.064 261 G HN 0.537 nan 8.290 nan 0.000 0.479 262 D N 1.134 121.564 120.400 0.050 0.000 2.104 262 D HA -0.070 3.346 4.640 -2.041 0.000 0.194 262 D C -0.118 175.859 176.300 -0.539 0.000 0.994 262 D CA 1.624 55.544 54.000 -0.135 0.000 0.830 262 D CB 0.086 40.931 40.800 0.075 0.000 0.959 262 D HN 0.490 nan 8.370 nan 0.000 0.452 263 Y N -0.991 119.213 120.300 -0.161 0.000 2.373 263 Y HA 0.468 3.792 4.550 -2.042 0.000 0.336 263 Y C -0.507 175.046 175.900 -0.579 0.000 0.979 263 Y CA -0.900 56.939 58.100 -0.435 0.000 1.080 263 Y CB 2.313 40.438 38.460 -0.557 0.000 1.190 263 Y HN -0.412 nan 8.280 nan 0.000 0.446 264 V N 2.676 122.245 119.914 -0.576 0.000 2.525 264 V HA 0.262 3.157 4.120 -2.041 0.000 0.299 264 V C -1.097 174.723 176.094 -0.455 0.000 1.034 264 V CA -1.138 60.836 62.300 -0.543 0.000 0.863 264 V CB 1.772 33.174 31.823 -0.702 0.000 0.999 264 V HN 0.770 nan 8.190 nan 0.000 0.423 265 W N 3.861 125.147 121.300 -0.022 0.000 2.120 265 W HA 0.394 3.826 4.660 -2.046 0.000 0.371 265 W C 1.019 177.527 176.519 -0.018 0.000 0.865 265 W CA -0.377 56.980 57.345 0.021 0.000 1.529 265 W CB 1.042 30.557 29.460 0.092 0.000 1.623 265 W HN 0.828 nan 8.180 nan 0.000 0.325 266 A N 1.695 124.579 122.820 0.107 0.000 1.972 266 A HA -0.203 2.892 4.320 -2.041 0.000 0.219 266 A C 2.104 179.772 177.584 0.140 0.000 1.169 266 A CA 2.365 54.491 52.037 0.149 0.000 0.635 266 A CB -0.565 18.541 19.000 0.176 0.000 0.810 266 A HN 0.471 nan 8.150 nan 0.000 0.446 267 T N -4.476 110.143 114.554 0.107 0.000 3.088 267 T HA 0.358 3.483 4.350 -2.041 0.000 0.259 267 T C 1.446 176.121 174.700 -0.042 0.000 1.122 267 T CA 1.148 63.277 62.100 0.047 0.000 1.095 267 T CB -0.163 68.729 68.868 0.041 0.000 0.930 267 T HN 1.714 nan 8.240 nan 0.000 0.508 268 G N 1.538 110.328 108.800 -0.016 0.000 2.148 268 G HA2 -0.210 2.526 3.960 -2.041 0.000 0.254 268 G HA3 -0.210 2.526 3.960 -2.041 0.000 0.254 268 G C -0.134 174.432 174.900 -0.557 0.000 0.981 268 G CA 0.105 45.076 45.100 -0.214 0.000 0.670 268 G HN 0.612 nan 8.290 nan 0.000 0.528 269 K N 0.025 120.215 120.400 -0.350 0.000 2.339 269 K HA 0.515 3.610 4.320 -2.041 0.000 0.264 269 K C 0.801 177.282 176.600 -0.199 0.000 0.986 269 K CA -1.150 54.885 56.287 -0.420 0.000 0.866 269 K CB 0.723 33.098 32.500 -0.208 0.000 1.103 269 K HN 0.138 nan 8.250 nan 0.000 0.441 270 F N 0.643 120.502 119.950 -0.152 0.000 2.408 270 F HA -0.148 3.157 4.527 -2.037 0.000 0.300 270 F C 1.446 177.278 175.800 0.053 0.000 1.090 270 F CA 0.395 58.285 58.000 -0.183 0.000 1.427 270 F CB 0.067 38.888 39.000 -0.299 0.000 1.070 270 F HN 0.425 nan 8.300 nan 0.000 0.549 271 N N -0.443 118.376 118.700 0.199 0.000 2.467 271 N HA -0.010 3.506 4.740 -2.041 0.000 0.184 271 N C 0.060 175.669 175.510 0.165 0.000 1.106 271 N CA 0.535 53.684 53.050 0.165 0.000 0.892 271 N CB -0.060 38.494 38.487 0.112 0.000 0.969 271 N HN -0.005 nan 8.380 nan 0.000 0.454 272 T N 2.925 117.599 114.554 0.200 0.000 2.733 272 T HA 0.317 3.443 4.350 -2.041 0.000 0.294 272 T C -2.477 172.373 174.700 0.250 0.000 0.956 272 T CA -1.328 60.878 62.100 0.177 0.000 0.987 272 T CB 1.845 70.798 68.868 0.142 0.000 0.920 272 T HN -0.053 nan 8.240 nan 0.000 0.470 273 P HA 0.083 nan 4.420 nan 0.000 0.264 273 P C -2.260 175.045 177.300 0.009 0.000 1.179 273 P CA -0.896 62.279 63.100 0.126 0.000 0.763 273 P CB -0.179 31.561 31.700 0.067 0.000 0.806 274 P HA 0.141 nan 4.420 nan 0.000 0.274 274 P C -0.675 176.456 177.300 -0.283 0.000 1.237 274 P CA -0.016 62.768 63.100 -0.525 0.000 0.793 274 P CB 0.792 31.818 31.700 -1.124 0.000 0.977 275 D N -0.131 120.104 120.400 -0.275 0.000 2.312 275 D HA 0.328 3.744 4.640 -2.041 0.000 0.248 275 D C 0.010 176.153 176.300 -0.261 0.000 1.086 275 D CA -0.097 53.790 54.000 -0.188 0.000 0.948 275 D CB 1.338 42.064 40.800 -0.122 0.000 1.162 275 D HN 0.185 nan 8.370 nan 0.000 0.446 276 V N -2.165 117.612 119.914 -0.228 0.000 2.960 276 V HA 0.470 3.366 4.120 -2.041 0.000 0.315 276 V C -0.403 175.551 176.094 -0.233 0.000 1.087 276 V CA -0.923 61.188 62.300 -0.315 0.000 0.982 276 V CB 1.975 33.585 31.823 -0.355 0.000 1.039 276 V HN 0.512 nan 8.190 nan 0.000 0.437 277 D N 0.224 120.470 120.400 -0.257 0.000 2.772 277 D HA -0.139 3.277 4.640 -2.041 0.000 0.233 277 D C 0.251 176.512 176.300 -0.066 0.000 1.143 277 D CA 1.035 54.932 54.000 -0.172 0.000 0.700 277 D CB -0.706 39.987 40.800 -0.178 0.000 1.076 277 D HN 0.812 nan 8.370 nan 0.000 0.430 278 Q N 0.091 119.871 119.800 -0.035 0.000 2.392 278 Q HA 0.117 3.233 4.340 -2.041 0.000 0.262 278 Q C 1.781 177.948 176.000 0.279 0.000 1.003 278 Q CA 0.346 56.217 55.803 0.112 0.000 0.888 278 Q CB 0.874 29.681 28.738 0.116 0.000 1.260 278 Q HN 0.613 nan 8.270 nan 0.000 0.435 279 E N 0.420 120.777 120.200 0.261 0.000 2.175 279 E HA 0.088 3.213 4.350 -2.041 0.000 0.195 279 E C -0.305 176.397 176.600 0.170 0.000 0.934 279 E CA 0.397 56.928 56.400 0.218 0.000 0.870 279 E CB 0.489 30.252 29.700 0.105 0.000 0.838 279 E HN 0.370 nan 8.360 nan 0.000 0.474 280 T N 1.201 115.844 114.554 0.149 0.000 2.991 280 T HA 0.407 3.532 4.350 -2.041 0.000 0.303 280 T C -1.520 173.297 174.700 0.195 0.000 1.015 280 T CA -0.876 61.204 62.100 -0.033 0.000 1.007 280 T CB 0.908 69.685 68.868 -0.151 0.000 1.034 280 T HN 0.356 nan 8.240 nan 0.000 0.446 281 W N 2.182 123.501 121.300 0.031 0.000 2.703 281 W HA 0.880 4.308 4.660 -2.054 0.000 0.359 281 W C -1.351 175.245 176.519 0.129 0.000 1.168 281 W CA -1.478 55.908 57.345 0.067 0.000 1.177 281 W CB 0.668 30.158 29.460 0.050 0.000 1.434 281 W HN 0.505 nan 8.180 nan 0.000 0.618 282 F N 2.027 122.095 119.950 0.197 0.000 2.529 282 F HA 0.637 5.174 4.527 0.017 0.000 0.320 282 F C -1.056 174.802 175.800 0.098 0.000 1.118 282 F CA -1.778 56.261 58.000 0.065 0.000 0.915 282 F CB 1.043 40.072 39.000 0.047 0.000 1.161 282 F HN 0.249 nan 8.300 nan 0.000 0.445 283 I N 8.363 128.574 120.570 -0.597 0.000 2.411 283 I HA 0.336 3.281 4.170 -2.041 0.000 0.284 283 I C -2.336 173.395 176.117 -0.644 0.000 1.012 283 I CA -2.086 58.984 61.300 -0.382 0.000 1.119 283 I CB 1.935 39.828 38.000 -0.179 0.000 1.261 283 I HN 0.371 nan 8.210 nan 0.000 0.448 284 P HA 0.100 nan 4.420 nan 0.000 0.274 284 P C 0.156 177.389 177.300 -0.112 0.000 1.231 284 P CA -0.099 62.856 63.100 -0.240 0.000 0.790 284 P CB 0.806 32.534 31.700 0.047 0.000 0.951 285 G N 0.106 108.872 108.800 -0.056 0.000 2.305 285 G HA2 0.323 3.059 3.960 -2.041 0.000 0.243 285 G HA3 0.323 3.059 3.960 -2.041 0.000 0.243 285 G C 0.961 175.884 174.900 0.039 0.000 1.288 285 G CA 0.305 45.400 45.100 -0.009 0.000 0.901 285 G HN 0.890 nan 8.290 nan 0.000 0.516 286 G N -0.233 108.604 108.800 0.061 0.000 2.134 286 G HA2 0.308 3.044 3.960 -2.041 0.000 0.209 286 G HA3 0.308 3.044 3.960 -2.041 0.000 0.209 286 G C 0.260 175.288 174.900 0.214 0.000 0.993 286 G CA 0.535 45.736 45.100 0.169 0.000 0.669 286 G HN 2.061 nan 8.290 nan 0.000 0.519 287 A N -1.185 121.698 122.820 0.106 0.000 2.569 287 A HA 1.118 4.213 4.320 -2.041 0.000 0.290 287 A C -0.155 177.461 177.584 0.054 0.000 1.136 287 A CA 0.205 52.296 52.037 0.090 0.000 0.710 287 A CB 1.287 20.317 19.000 0.049 0.000 1.303 287 A HN 2.090 nan 8.150 nan 0.000 0.413 288 A N -0.537 122.298 122.820 0.025 0.000 2.380 288 A HA 0.933 4.029 4.320 -2.041 0.000 0.315 288 A C 0.079 177.682 177.584 0.031 0.000 1.101 288 A CA -0.079 51.986 52.037 0.047 0.000 0.771 288 A CB 1.580 20.583 19.000 0.005 0.000 1.287 288 A HN 2.207 nan 8.150 nan 0.000 0.436 289 G N -1.000 107.878 108.800 0.130 0.000 2.680 289 G HA2 0.832 3.568 3.960 -2.041 0.000 0.290 289 G HA3 0.832 3.568 3.960 -2.041 0.000 0.290 289 G C -0.905 174.141 174.900 0.243 0.000 1.355 289 G CA -0.066 45.134 45.100 0.168 0.000 0.903 289 G HN 1.803 nan 8.290 nan 0.000 0.474 290 A N -0.971 122.026 122.820 0.294 0.000 2.455 290 A HA 0.934 4.029 4.320 -2.041 0.000 0.300 290 A C -0.431 177.373 177.584 0.366 0.000 1.040 290 A CA -0.010 52.245 52.037 0.362 0.000 0.697 290 A CB 1.634 20.868 19.000 0.389 0.000 1.265 290 A HN 2.154 nan 8.150 nan 0.000 0.407 291 A N 1.113 124.091 122.820 0.264 0.000 2.386 291 A HA 0.807 3.903 4.320 -2.041 0.000 0.311 291 A C -1.376 176.353 177.584 0.242 0.000 1.068 291 A CA -0.403 51.661 52.037 0.045 0.000 0.743 291 A CB 0.905 19.737 19.000 -0.280 0.000 1.258 291 A HN 1.465 nan 8.150 nan 0.000 0.429 292 F N 2.180 122.195 119.950 0.108 0.000 2.482 292 F HA 0.699 4.000 4.527 -2.044 0.000 0.331 292 F C -1.251 174.646 175.800 0.161 0.000 1.115 292 F CA -0.555 57.556 58.000 0.185 0.000 0.955 292 F CB 1.462 40.642 39.000 0.300 0.000 1.136 292 F HN 0.611 nan 8.300 nan 0.000 0.452 293 Y N 3.296 123.442 120.300 -0.257 0.000 2.504 293 Y HA 0.491 3.818 4.550 -2.037 0.000 0.344 293 Y C -1.176 174.469 175.900 -0.424 0.000 1.023 293 Y CA -1.015 56.919 58.100 -0.275 0.000 1.020 293 Y CB 2.112 40.302 38.460 -0.450 0.000 1.282 293 Y HN 0.519 nan 8.280 nan 0.000 0.454 294 T N 6.873 120.866 114.554 -0.935 0.000 2.788 294 T HA 0.399 3.525 4.350 -2.041 0.000 0.296 294 T C -0.715 173.339 174.700 -1.076 0.000 1.009 294 T CA -0.293 61.385 62.100 -0.703 0.000 0.949 294 T CB -0.311 68.390 68.868 -0.279 0.000 0.946 294 T HN 0.374 nan 8.240 nan 0.000 0.453 295 F N 2.620 122.217 119.950 -0.589 0.000 2.529 295 F HA 0.135 3.438 4.527 -2.040 0.000 0.365 295 F C 1.780 177.460 175.800 -0.200 0.000 1.102 295 F CA 0.113 57.888 58.000 -0.375 0.000 1.271 295 F CB 0.824 39.710 39.000 -0.191 0.000 1.120 295 F HN 0.449 nan 8.300 nan 0.000 0.579 296 Q N 1.226 121.085 119.800 0.098 0.000 2.245 296 Q HA 0.178 3.293 4.340 -2.041 0.000 0.236 296 Q C -0.275 175.766 176.000 0.068 0.000 0.842 296 Q CA 0.327 56.162 55.803 0.053 0.000 0.945 296 Q CB 1.079 29.824 28.738 0.011 0.000 1.122 296 Q HN 0.614 nan 8.270 nan 0.000 0.506 297 Q N 0.873 120.798 119.800 0.208 0.000 2.372 297 Q HA 0.482 3.597 4.340 -2.041 0.000 0.273 297 Q C -2.483 173.721 176.000 0.340 0.000 1.078 297 Q CA -1.738 54.141 55.803 0.127 0.000 0.806 297 Q CB 3.069 31.792 28.738 -0.024 0.000 1.332 297 Q HN -0.014 nan 8.270 nan 0.000 0.435 298 P HA 0.572 nan 4.420 nan 0.000 0.282 298 P C -0.017 177.492 177.300 0.348 0.000 1.287 298 P CA 0.177 63.462 63.100 0.307 0.000 0.792 298 P CB 1.206 33.056 31.700 0.250 0.000 1.163 299 G N -0.709 108.243 108.800 0.253 0.000 2.409 299 G HA2 -0.071 2.665 3.960 -2.041 0.000 0.421 299 G HA3 -0.071 2.665 3.960 -2.041 0.000 0.421 299 G C -1.415 173.595 174.900 0.184 0.000 1.259 299 G CA -0.385 44.815 45.100 0.167 0.000 1.011 299 G HN 0.704 nan 8.290 nan 0.000 0.497 300 I N -0.001 120.611 120.570 0.070 0.000 2.396 300 I HA 0.754 3.700 4.170 -2.041 0.000 0.292 300 I C -0.726 175.445 176.117 0.089 0.000 0.999 300 I CA -1.023 60.336 61.300 0.098 0.000 1.310 300 I CB 0.716 38.681 38.000 -0.059 0.000 1.404 300 I HN 0.524 nan 8.210 nan 0.000 0.496 301 Y N 5.482 125.882 120.300 0.166 0.000 2.485 301 Y HA 0.711 4.035 4.550 -2.043 0.000 0.345 301 Y C 0.104 176.192 175.900 0.312 0.000 0.998 301 Y CA -0.843 57.406 58.100 0.248 0.000 1.059 301 Y CB 2.034 40.700 38.460 0.342 0.000 1.234 301 Y HN 0.594 nan 8.280 nan 0.000 0.461 302 A N 2.419 125.510 122.820 0.452 0.000 2.304 302 A HA 0.573 3.668 4.320 -2.041 0.000 0.323 302 A C -2.045 175.810 177.584 0.452 0.000 1.195 302 A CA -0.576 51.742 52.037 0.469 0.000 0.826 302 A CB 0.284 19.528 19.000 0.406 0.000 1.184 302 A HN 0.681 nan 8.150 nan 0.000 0.496 303 Y N 3.454 123.943 120.300 0.316 0.000 2.334 303 Y HA 0.522 3.850 4.550 -2.037 0.000 0.336 303 Y C -0.220 175.812 175.900 0.222 0.000 0.960 303 Y CA -0.630 57.618 58.100 0.248 0.000 1.164 303 Y CB 1.322 39.955 38.460 0.289 0.000 1.155 303 Y HN 0.842 nan 8.280 nan 0.000 0.478 304 V N 3.202 122.960 119.914 -0.260 0.000 3.141 304 V HA 0.585 3.480 4.120 -2.041 0.000 0.312 304 V C -1.026 174.912 176.094 -0.260 0.000 1.157 304 V CA -1.209 60.978 62.300 -0.189 0.000 1.041 304 V CB 2.016 33.663 31.823 -0.294 0.000 1.071 304 V HN 0.799 nan 8.190 nan 0.000 0.441 305 N N 1.046 119.653 118.700 -0.154 0.000 2.422 305 N HA 0.165 3.680 4.740 -2.041 0.000 0.264 305 N C 0.335 175.742 175.510 -0.173 0.000 1.063 305 N CA -0.012 52.949 53.050 -0.148 0.000 0.959 305 N CB 0.479 38.887 38.487 -0.131 0.000 1.087 305 N HN 0.961 nan 8.380 nan 0.000 0.483 306 H N 3.081 122.036 119.070 -0.192 0.000 2.572 306 H HA 0.015 3.345 4.556 -2.044 0.000 0.278 306 H C -0.295 174.998 175.328 -0.058 0.000 1.050 306 H CA 0.159 56.136 56.048 -0.119 0.000 1.168 306 H CB -0.066 29.623 29.762 -0.120 0.000 1.316 306 H HN 0.537 nan 8.280 nan 0.000 0.610 307 N N 1.429 120.133 118.700 0.007 0.000 2.469 307 N HA -0.012 3.503 4.740 -2.041 0.000 0.239 307 N C 1.113 176.592 175.510 -0.052 0.000 1.053 307 N CA -0.219 52.844 53.050 0.022 0.000 0.937 307 N CB 0.405 38.895 38.487 0.006 0.000 1.163 307 N HN 0.312 nan 8.380 nan 0.000 0.509 308 L N 3.561 124.762 121.223 -0.037 0.000 2.261 308 L HA -0.162 2.954 4.340 -2.041 0.000 0.216 308 L C 1.936 178.834 176.870 0.046 0.000 1.114 308 L CA 0.918 55.756 54.840 -0.005 0.000 0.777 308 L CB -0.189 41.907 42.059 0.062 0.000 0.910 308 L HN 0.585 nan 8.230 nan 0.000 0.440 309 I N -0.328 120.248 120.570 0.010 0.000 2.233 309 I HA -0.227 2.719 4.170 -2.041 0.000 0.243 309 I C 2.398 178.484 176.117 -0.053 0.000 1.093 309 I CA 1.249 62.549 61.300 0.001 0.000 1.380 309 I CB -0.280 37.717 38.000 -0.005 0.000 1.067 309 I HN 0.248 nan 8.210 nan 0.000 0.413 310 E N 1.084 121.230 120.200 -0.089 0.000 2.153 310 E HA -0.198 2.928 4.350 -2.041 0.000 0.194 310 E C 2.300 178.754 176.600 -0.244 0.000 0.988 310 E CA 1.252 57.565 56.400 -0.146 0.000 0.811 310 E CB -0.137 29.483 29.700 -0.133 0.000 0.746 310 E HN 0.520 nan 8.360 nan 0.000 0.466 311 A N 0.556 123.192 122.820 -0.307 0.000 1.854 311 A HA -0.091 3.005 4.320 -2.041 0.000 0.214 311 A C 1.737 178.942 177.584 -0.631 0.000 1.192 311 A CA 1.063 52.758 52.037 -0.569 0.000 0.611 311 A CB -0.510 18.029 19.000 -0.769 0.000 0.832 311 A HN 0.194 nan 8.150 nan 0.000 0.442 312 F N -0.975 118.898 119.950 -0.129 0.000 2.714 312 F HA 0.160 3.463 4.527 -2.040 0.000 0.294 312 F C 2.295 178.043 175.800 -0.086 0.000 1.120 312 F CA 0.457 58.399 58.000 -0.097 0.000 1.398 312 F CB 0.448 39.401 39.000 -0.077 0.000 1.120 312 F HN 0.126 nan 8.300 nan 0.000 0.589 313 E N -0.407 119.812 120.200 0.032 0.000 2.244 313 E HA 0.115 3.240 4.350 -2.041 0.000 0.196 313 E C 1.799 178.357 176.600 -0.071 0.000 0.939 313 E CA 0.541 56.937 56.400 -0.007 0.000 0.884 313 E CB 0.145 29.839 29.700 -0.010 0.000 0.850 313 E HN 0.247 nan 8.360 nan 0.000 0.481 314 L N -0.793 120.361 121.223 -0.115 0.000 2.513 314 L HA 0.278 3.393 4.340 -2.041 0.000 0.222 314 L C 1.484 178.260 176.870 -0.157 0.000 1.096 314 L CA 1.140 55.889 54.840 -0.151 0.000 0.857 314 L CB 0.233 42.200 42.059 -0.153 0.000 1.026 314 L HN 0.282 nan 8.230 nan 0.000 0.469 315 G N -1.288 107.388 108.800 -0.207 0.000 2.205 315 G HA2 -0.150 2.586 3.960 -2.041 0.000 0.180 315 G HA3 -0.150 2.586 3.960 -2.041 0.000 0.180 315 G C 0.637 175.265 174.900 -0.453 0.000 1.004 315 G CA -0.096 44.857 45.100 -0.246 0.000 0.670 315 G HN 0.459 nan 8.290 nan 0.000 0.496 316 A N 0.325 122.784 122.820 -0.602 0.000 3.063 316 A HA 0.839 3.934 4.320 -2.041 0.000 0.263 316 A C 0.691 177.672 177.584 -1.005 0.000 1.736 316 A CA 1.248 52.621 52.037 -1.107 0.000 1.408 316 A CB -0.750 17.742 19.000 -0.847 0.000 1.108 316 A HN 2.066 nan 8.150 nan 0.000 0.621 317 A N 0.497 122.889 122.820 -0.713 0.000 2.459 317 A HA 0.821 3.917 4.320 -2.041 0.000 0.296 317 A C -0.304 177.287 177.584 0.012 0.000 1.039 317 A CA 0.191 52.065 52.037 -0.272 0.000 0.698 317 A CB 1.058 19.756 19.000 -0.504 0.000 1.261 317 A HN 1.819 nan 8.150 nan 0.000 0.405 318 A N 1.520 124.484 122.820 0.241 0.000 2.435 318 A HA 0.906 4.002 4.320 -2.041 0.000 0.296 318 A C -0.773 176.896 177.584 0.142 0.000 1.147 318 A CA -0.551 51.553 52.037 0.111 0.000 0.775 318 A CB 0.988 20.093 19.000 0.174 0.000 1.340 318 A HN 0.970 nan 8.150 nan 0.000 0.427 319 H N -1.226 117.871 119.070 0.044 0.000 2.679 319 H HA 0.630 3.961 4.556 -2.041 0.000 0.367 319 H C -1.817 173.459 175.328 -0.086 0.000 1.162 319 H CA -0.408 55.686 56.048 0.077 0.000 1.181 319 H CB 2.001 31.798 29.762 0.058 0.000 1.693 319 H HN 0.492 nan 8.280 nan 0.000 0.538 320 F N 1.625 121.698 119.950 0.206 0.000 2.529 320 F HA 0.279 3.580 4.527 -2.043 0.000 0.320 320 F C -0.239 175.601 175.800 0.067 0.000 1.118 320 F CA -0.735 57.291 58.000 0.043 0.000 0.915 320 F CB 1.749 40.765 39.000 0.026 0.000 1.161 320 F HN 0.215 nan 8.300 nan 0.000 0.445 321 K N 4.614 125.106 120.400 0.152 0.000 2.339 321 K HA 0.639 3.734 4.320 -2.041 0.000 0.264 321 K C -1.793 174.840 176.600 0.055 0.000 0.986 321 K CA -0.343 56.011 56.287 0.112 0.000 0.866 321 K CB 1.455 33.994 32.500 0.065 0.000 1.103 321 K HN 0.494 nan 8.250 nan 0.000 0.441 322 V N 3.527 123.473 119.914 0.054 0.000 2.495 322 V HA 0.305 3.201 4.120 -2.041 0.000 0.298 322 V C 0.313 176.432 176.094 0.042 0.000 1.031 322 V CA -0.846 61.418 62.300 -0.060 0.000 0.871 322 V CB 1.618 33.292 31.823 -0.249 0.000 0.988 322 V HN 0.926 nan 8.190 nan 0.000 0.432 323 T N 1.161 115.731 114.554 0.026 0.000 2.927 323 T HA 0.928 4.054 4.350 -2.041 0.000 0.281 323 T C 0.216 174.958 174.700 0.070 0.000 0.998 323 T CA 0.130 62.265 62.100 0.058 0.000 1.019 323 T CB 1.790 70.688 68.868 0.049 0.000 1.061 323 T HN 1.770 nan 8.240 nan 0.000 0.518 324 G N 0.760 109.612 108.800 0.086 0.000 2.346 324 G HA2 0.253 2.988 3.960 -2.041 0.000 0.294 324 G HA3 0.253 2.988 3.960 -2.041 0.000 0.294 324 G C -1.768 173.203 174.900 0.119 0.000 1.294 324 G CA -1.049 44.105 45.100 0.090 0.000 0.962 324 G HN 0.874 nan 8.290 nan 0.000 0.508 325 E N -0.108 120.160 120.200 0.113 0.000 2.216 325 E HA 0.339 3.465 4.350 -2.041 0.000 0.279 325 E C -0.108 176.601 176.600 0.182 0.000 0.997 325 E CA -0.736 55.751 56.400 0.145 0.000 0.817 325 E CB 1.810 31.573 29.700 0.105 0.000 1.096 325 E HN 0.528 nan 8.360 nan 0.000 0.393 326 W N 3.765 125.095 121.300 0.050 0.000 2.193 326 W HA 0.041 3.476 4.660 -2.042 0.000 0.338 326 W C -0.377 176.173 176.519 0.053 0.000 1.310 326 W CA 0.162 57.539 57.345 0.054 0.000 1.243 326 W CB 0.718 30.202 29.460 0.040 0.000 1.165 326 W HN 0.455 nan 8.180 nan 0.000 0.566 327 N N 4.435 122.752 118.700 -0.637 0.000 2.501 327 N HA 0.025 3.541 4.740 -2.041 0.000 0.245 327 N C 0.241 175.473 175.510 -0.463 0.000 0.974 327 N CA -0.071 52.746 53.050 -0.389 0.000 0.941 327 N CB 0.654 38.957 38.487 -0.307 0.000 1.122 327 N HN 0.387 nan 8.380 nan 0.000 0.507 328 D N 1.610 121.971 120.400 -0.065 0.000 2.347 328 D HA -0.121 3.294 4.640 -2.041 0.000 0.215 328 D C 0.703 177.032 176.300 0.047 0.000 0.976 328 D CA 0.568 54.638 54.000 0.117 0.000 0.884 328 D CB 0.475 41.406 40.800 0.218 0.000 0.915 328 D HN 0.621 nan 8.370 nan 0.000 0.526 329 D N 0.602 120.994 120.400 -0.013 0.000 2.117 329 D HA -0.067 3.348 4.640 -2.041 0.000 0.198 329 D C 2.275 178.564 176.300 -0.017 0.000 0.982 329 D CA 0.560 54.557 54.000 -0.005 0.000 0.828 329 D CB -0.029 40.762 40.800 -0.015 0.000 0.967 329 D HN 0.158 nan 8.370 nan 0.000 0.464 330 L N -1.049 120.131 121.223 -0.072 0.000 2.109 330 L HA 0.072 3.187 4.340 -2.041 0.000 0.207 330 L C 1.188 178.044 176.870 -0.024 0.000 1.086 330 L CA 0.492 55.293 54.840 -0.066 0.000 0.760 330 L CB -0.043 41.937 42.059 -0.132 0.000 0.910 330 L HN 0.154 nan 8.230 nan 0.000 0.437 331 M N -1.191 118.400 119.600 -0.014 0.000 2.333 331 M HA 0.284 3.539 4.480 -2.041 0.000 0.286 331 M C -1.448 175.061 176.300 0.347 0.000 1.113 331 M CA -0.107 55.281 55.300 0.148 0.000 0.959 331 M CB 2.293 35.008 32.600 0.192 0.000 1.776 331 M HN -0.226 nan 8.290 nan 0.000 0.492 332 T N 1.435 116.155 114.554 0.277 0.000 2.923 332 T HA 0.448 3.574 4.350 -2.041 0.000 0.311 332 T C -1.540 173.251 174.700 0.151 0.000 1.183 332 T CA -0.387 61.878 62.100 0.276 0.000 1.020 332 T CB 1.922 70.917 68.868 0.212 0.000 1.165 332 T HN 0.675 nan 8.240 nan 0.000 0.482 333 S N 3.127 118.880 115.700 0.089 0.000 2.409 333 S HA 0.336 3.582 4.470 -2.041 0.000 0.308 333 S C 1.357 175.975 174.600 0.031 0.000 1.080 333 S CA -0.669 57.552 58.200 0.036 0.000 1.081 333 S CB -0.004 63.185 63.200 -0.019 0.000 1.009 333 S HN 0.541 nan 8.310 nan 0.000 0.502 334 V N 5.083 125.019 119.914 0.037 0.000 2.358 334 V HA 0.085 2.981 4.120 -2.041 0.000 0.246 334 V C 0.709 176.813 176.094 0.016 0.000 1.047 334 V CA 1.152 63.469 62.300 0.030 0.000 1.035 334 V CB -0.413 31.428 31.823 0.031 0.000 0.658 334 V HN 0.746 nan 8.190 nan 0.000 0.452 335 L N 0.205 121.434 121.223 0.010 0.000 2.446 335 L HA 0.763 3.879 4.340 -2.041 0.000 0.268 335 L C -0.047 176.820 176.870 -0.004 0.000 0.975 335 L CA -0.366 54.475 54.840 0.002 0.000 0.848 335 L CB 1.039 43.100 42.059 0.004 0.000 1.225 335 L HN 0.053 nan 8.230 nan 0.000 0.410 336 A N 5.602 128.414 122.820 -0.013 0.000 2.425 336 A HA 0.593 3.689 4.320 -2.041 0.000 0.242 336 A C -2.242 175.331 177.584 -0.018 0.000 1.077 336 A CA -0.952 51.071 52.037 -0.022 0.000 0.781 336 A CB -0.701 18.279 19.000 -0.032 0.000 1.020 336 A HN 0.662 nan 8.150 nan 0.000 0.494 337 P HA 0.095 nan 4.420 nan 0.000 0.258 337 P C -0.441 176.849 177.300 -0.017 0.000 1.172 337 P CA 0.880 63.969 63.100 -0.018 0.000 0.762 337 P CB 0.285 31.972 31.700 -0.022 0.000 0.764 338 S N 1.459 117.151 115.700 -0.013 0.000 2.570 338 S HA 0.686 3.931 4.470 -2.041 0.000 0.270 338 S C -0.084 174.511 174.600 -0.010 0.000 1.149 338 S CA -0.942 57.251 58.200 -0.012 0.000 0.837 338 S CB 1.247 64.441 63.200 -0.010 0.000 1.124 338 S HN 0.455 nan 8.310 nan 0.000 0.465 339 G N 1.026 109.820 108.800 -0.009 0.000 2.432 339 G HA2 0.426 3.161 3.960 -2.041 0.000 0.239 339 G HA3 0.426 3.161 3.960 -2.041 0.000 0.239 339 G C -0.117 174.779 174.900 -0.006 0.000 1.291 339 G CA -0.247 44.849 45.100 -0.008 0.000 0.863 339 G HN 0.773 nan 8.290 nan 0.000 0.560 340 T N 2.504 117.055 114.554 -0.005 0.000 2.853 340 T HA 0.134 3.259 4.350 -2.041 0.000 0.298 340 T C 0.908 175.606 174.700 -0.004 0.000 0.978 340 T CA 0.284 62.382 62.100 -0.004 0.000 1.152 340 T CB 0.427 69.292 68.868 -0.004 0.000 0.914 340 T HN 0.303 nan 8.240 nan 0.000 0.539 341 I N 4.370 124.938 120.570 -0.003 0.000 2.329 341 I HA 0.143 3.088 4.170 -2.041 0.000 0.295 341 I C 1.051 177.166 176.117 -0.002 0.000 1.109 341 I CA -0.075 61.224 61.300 -0.003 0.000 1.297 341 I CB 0.029 38.028 38.000 -0.002 0.000 1.433 341 I HN 0.611 nan 8.210 nan 0.000 0.509 342 E N 0.000 120.199 120.200 -0.002 0.000 2.725 342 E HA 0.000 3.126 4.350 -2.041 0.000 0.291 342 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 342 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440