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 2ppc_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 PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 0.000 177.601 177.584 0.029 0.000 1.274 4 A CA 0.000 52.062 52.037 0.042 0.000 0.836 4 A CB 0.000 19.037 19.000 0.062 0.000 0.831 5 T N -0.483 114.080 114.554 0.014 0.000 2.849 5 T HA 0.588 4.940 4.350 0.003 0.000 0.284 5 T C 1.540 176.236 174.700 -0.007 0.000 1.004 5 T CA 0.455 62.557 62.100 0.004 0.000 1.021 5 T CB 1.199 70.067 68.868 -0.001 0.000 1.013 5 T HN 2.091 nan 8.240 nan 0.000 0.527 6 A N 1.378 124.191 122.820 -0.012 0.000 1.892 6 A HA 0.066 4.388 4.320 0.003 0.000 0.218 6 A C 2.673 180.235 177.584 -0.037 0.000 1.188 6 A CA 2.213 54.235 52.037 -0.026 0.000 0.631 6 A CB -1.622 17.366 19.000 -0.021 0.000 0.822 6 A HN 1.313 nan 8.150 nan 0.000 0.447 7 A N -0.580 122.223 122.820 -0.028 0.000 1.930 7 A HA -0.139 4.183 4.320 0.003 0.000 0.217 7 A C 1.911 179.473 177.584 -0.037 0.000 1.175 7 A CA 1.619 53.637 52.037 -0.032 0.000 0.627 7 A CB -0.482 18.504 19.000 -0.023 0.000 0.815 7 A HN 0.656 nan 8.150 nan 0.000 0.443 8 E N -0.283 119.899 120.200 -0.029 0.000 2.072 8 E HA -0.142 4.210 4.350 0.003 0.000 0.191 8 E C 1.834 178.406 176.600 -0.047 0.000 0.985 8 E CA 1.269 57.654 56.400 -0.026 0.000 0.801 8 E CB -0.279 29.417 29.700 -0.006 0.000 0.750 8 E HN 0.716 nan 8.360 nan 0.000 0.452 9 I N 1.070 121.599 120.570 -0.069 0.000 2.252 9 I HA -0.245 3.928 4.170 0.003 0.000 0.245 9 I C 2.506 178.515 176.117 -0.180 0.000 1.102 9 I CA 0.984 62.190 61.300 -0.157 0.000 1.385 9 I CB -0.280 37.606 38.000 -0.189 0.000 1.064 9 I HN 0.068 nan 8.210 nan 0.000 0.414 10 A N 0.600 123.346 122.820 -0.124 0.000 2.019 10 A HA -0.052 4.270 4.320 0.003 0.000 0.219 10 A C 2.405 179.934 177.584 -0.093 0.000 1.164 10 A CA 1.670 53.641 52.037 -0.110 0.000 0.644 10 A CB -0.629 18.324 19.000 -0.077 0.000 0.805 10 A HN 0.437 nan 8.150 nan 0.000 0.449 11 A N -0.709 122.066 122.820 -0.076 0.000 2.169 11 A HA 0.391 4.713 4.320 0.003 0.000 0.212 11 A C 0.932 178.481 177.584 -0.059 0.000 1.153 11 A CA -0.213 51.789 52.037 -0.058 0.000 0.756 11 A CB -0.377 18.598 19.000 -0.041 0.000 0.813 11 A HN 0.437 nan 8.150 nan 0.000 0.471 12 L N 1.653 122.831 121.223 -0.076 0.000 2.485 12 L HA 0.139 4.481 4.340 0.003 0.000 0.275 12 L C -1.886 174.945 176.870 -0.066 0.000 1.207 12 L CA -1.486 53.316 54.840 -0.063 0.000 0.855 12 L CB 0.069 42.083 42.059 -0.076 0.000 1.114 12 L HN 0.162 nan 8.230 nan 0.000 0.485 13 P HA 0.162 nan 4.420 nan 0.000 0.271 13 P C -0.980 176.281 177.300 -0.065 0.000 1.218 13 P CA -0.386 62.682 63.100 -0.052 0.000 0.780 13 P CB 0.731 32.407 31.700 -0.041 0.000 0.901 14 R N 1.347 121.802 120.500 -0.074 0.000 2.393 14 R HA 0.429 4.771 4.340 0.003 0.000 0.310 14 R C 0.019 176.263 176.300 -0.095 0.000 0.968 14 R CA -0.375 55.670 56.100 -0.091 0.000 0.867 14 R CB 1.038 31.282 30.300 -0.093 0.000 1.124 14 R HN 0.457 nan 8.270 nan 0.000 0.450 15 Q N 2.520 122.246 119.800 -0.122 0.000 2.292 15 Q HA 0.318 4.660 4.340 0.003 0.000 0.270 15 Q C -1.095 174.778 176.000 -0.213 0.000 1.024 15 Q CA -0.728 54.993 55.803 -0.137 0.000 0.768 15 Q CB 1.392 30.062 28.738 -0.113 0.000 1.250 15 Q HN 0.406 nan 8.270 nan 0.000 0.447 16 K N 2.093 122.380 120.400 -0.189 0.000 2.276 16 K HA 0.433 4.755 4.320 0.003 0.000 0.283 16 K C -0.955 175.490 176.600 -0.259 0.000 1.044 16 K CA -0.363 55.784 56.287 -0.232 0.000 0.944 16 K CB 1.532 33.947 32.500 -0.142 0.000 1.012 16 K HN 0.314 nan 8.250 nan 0.000 0.472 17 V N 3.133 122.808 119.914 -0.399 0.000 2.540 17 V HA 0.165 4.287 4.120 0.003 0.000 0.302 17 V C -0.385 175.599 176.094 -0.185 0.000 1.035 17 V CA -0.933 61.157 62.300 -0.350 0.000 0.873 17 V CB 1.757 33.221 31.823 -0.599 0.000 0.992 17 V HN 0.729 nan 8.190 nan 0.000 0.428 18 E N 3.999 124.157 120.200 -0.071 0.000 2.229 18 E HA 0.441 4.793 4.350 0.003 0.000 0.283 18 E C -0.811 175.843 176.600 0.090 0.000 1.030 18 E CA -0.348 56.067 56.400 0.024 0.000 0.836 18 E CB 1.437 31.156 29.700 0.032 0.000 1.068 18 E HN 0.463 nan 8.360 nan 0.000 0.401 19 L N 2.950 124.262 121.223 0.148 0.000 2.439 19 L HA 0.311 4.653 4.340 0.003 0.000 0.261 19 L C 0.128 177.113 176.870 0.192 0.000 1.153 19 L CA -0.533 54.429 54.840 0.204 0.000 0.808 19 L CB 0.759 42.933 42.059 0.192 0.000 1.126 19 L HN 0.355 nan 8.230 nan 0.000 0.460 20 V N -2.406 117.648 119.914 0.234 0.000 3.046 20 V HA 0.550 4.672 4.120 0.003 0.000 0.316 20 V C -0.833 175.397 176.094 0.226 0.000 1.104 20 V CA -1.088 61.335 62.300 0.204 0.000 1.006 20 V CB 1.978 33.923 31.823 0.202 0.000 1.058 20 V HN 0.519 nan 8.190 nan 0.000 0.440 21 D N 2.414 122.944 120.400 0.218 0.000 2.345 21 D HA 0.440 5.082 4.640 0.003 0.000 0.247 21 D C -2.557 173.913 176.300 0.283 0.000 1.108 21 D CA -1.270 52.864 54.000 0.223 0.000 0.894 21 D CB 1.257 42.168 40.800 0.184 0.000 1.203 21 D HN 0.484 nan 8.370 nan 0.000 0.430 22 P HA 0.065 nan 4.420 nan 0.000 0.269 22 P C -1.851 175.470 177.300 0.035 0.000 1.215 22 P CA -0.882 62.291 63.100 0.121 0.000 0.780 22 P CB 0.172 31.874 31.700 0.005 0.000 0.898 23 P HA 0.045 nan 4.420 nan 0.000 0.249 23 P C -0.260 176.955 177.300 -0.141 0.000 1.229 23 P CA 0.352 63.307 63.100 -0.243 0.000 0.788 23 P CB 0.059 31.499 31.700 -0.435 0.000 1.072 24 F N 0.026 120.080 119.950 0.174 0.000 2.403 24 F HA 0.265 4.794 4.527 0.003 0.000 0.320 24 F C 1.091 176.964 175.800 0.123 0.000 1.176 24 F CA -0.479 57.604 58.000 0.138 0.000 1.206 24 F CB 0.496 39.564 39.000 0.113 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.582 120.658 119.914 0.271 0.000 2.709 25 V HA 0.192 4.314 4.120 0.003 0.000 0.308 25 V C -0.168 176.030 176.094 0.173 0.000 1.062 25 V CA -1.102 61.285 62.300 0.144 0.000 0.901 25 V CB 1.546 33.394 31.823 0.041 0.000 1.003 25 V HN 0.809 nan 8.190 nan 0.000 0.425 26 H N 2.967 122.168 119.070 0.219 0.000 2.929 26 H HA 0.426 4.984 4.556 0.003 0.000 0.358 26 H C 0.261 175.772 175.328 0.304 0.000 1.111 26 H CA 0.058 56.241 56.048 0.225 0.000 1.409 26 H CB 0.906 30.802 29.762 0.224 0.000 1.373 26 H HN 0.813 nan 8.280 nan 0.000 0.610 27 A N 4.025 127.069 122.820 0.373 0.000 2.565 27 A HA 0.138 4.460 4.320 0.003 0.000 0.237 27 A C 0.170 177.999 177.584 0.408 0.000 1.053 27 A CA 0.495 52.689 52.037 0.261 0.000 0.755 27 A CB -0.345 18.747 19.000 0.153 0.000 0.980 27 A HN 1.042 nan 8.150 nan 0.000 0.506 28 H N -0.239 118.919 119.070 0.147 0.000 2.981 28 H HA 0.680 5.238 4.556 0.004 0.000 0.327 28 H C -1.155 174.242 175.328 0.114 0.000 1.342 28 H CA -0.202 55.943 56.048 0.163 0.000 1.123 28 H CB 0.869 30.705 29.762 0.122 0.000 1.851 28 H HN 0.605 nan 8.280 nan 0.000 0.531 29 S N -0.432 115.392 115.700 0.206 0.000 2.509 29 S HA 0.180 4.652 4.470 0.003 0.000 0.297 29 S C 0.761 175.507 174.600 0.244 0.000 1.118 29 S CA -0.471 57.784 58.200 0.091 0.000 1.074 29 S CB 1.756 64.996 63.200 0.066 0.000 1.038 29 S HN 0.671 nan 8.310 nan 0.000 0.498 30 Q N 1.835 121.671 119.800 0.059 0.000 2.049 30 Q HA 0.061 4.403 4.340 0.003 0.000 0.198 30 Q C 0.156 176.269 176.000 0.189 0.000 0.971 30 Q CA 0.986 56.836 55.803 0.078 0.000 0.833 30 Q CB -0.024 28.575 28.738 -0.232 0.000 0.896 30 Q HN 0.570 nan 8.270 nan 0.000 0.434 31 V N 1.752 121.686 119.914 0.033 0.000 2.530 31 V HA 0.231 4.353 4.120 0.003 0.000 0.282 31 V C 0.064 176.054 176.094 -0.173 0.000 1.048 31 V CA -0.603 61.679 62.300 -0.029 0.000 0.997 31 V CB 0.930 32.718 31.823 -0.059 0.000 0.987 31 V HN 0.266 nan 8.190 nan 0.000 0.477 32 A N 4.516 127.070 122.820 -0.443 0.000 2.511 32 A HA 0.209 4.531 4.320 0.003 0.000 0.242 32 A C 0.343 177.747 177.584 -0.301 0.000 1.069 32 A CA -0.084 51.513 52.037 -0.734 0.000 0.763 32 A CB -0.145 18.480 19.000 -0.624 0.000 1.001 32 A HN 0.891 nan 8.150 nan 0.000 0.498 33 E N 1.684 121.750 120.200 -0.222 0.000 2.046 33 E HA 0.474 4.826 4.350 0.003 0.000 0.279 33 E C 0.785 177.333 176.600 -0.086 0.000 0.989 33 E CA 0.586 56.921 56.400 -0.109 0.000 0.798 33 E CB 0.743 30.407 29.700 -0.060 0.000 1.086 33 E HN 1.313 nan 8.360 nan 0.000 0.399 34 G N 2.447 111.203 108.800 -0.073 0.000 2.681 34 G HA2 -0.181 3.781 3.960 0.003 0.000 0.220 34 G HA3 -0.181 3.781 3.960 0.003 0.000 0.220 34 G C 0.354 175.223 174.900 -0.053 0.000 1.353 34 G CA -0.774 44.295 45.100 -0.052 0.000 0.872 34 G HN 0.710 nan 8.290 nan 0.000 0.557 35 G N -0.205 108.576 108.800 -0.032 0.000 2.535 35 G HA2 0.676 4.638 3.960 0.003 0.000 0.282 35 G HA3 0.676 4.638 3.960 0.003 0.000 0.282 35 G C -2.192 172.704 174.900 -0.007 0.000 1.350 35 G CA -0.251 44.837 45.100 -0.019 0.000 1.039 35 G HN 0.707 nan 8.290 nan 0.000 0.509 36 P HA 0.160 nan 4.420 nan 0.000 0.265 36 P C -0.473 176.863 177.300 0.060 0.000 1.187 36 P CA 0.533 63.663 63.100 0.049 0.000 0.766 36 P CB 0.504 32.256 31.700 0.086 0.000 0.820 37 K N 0.906 121.350 120.400 0.073 0.000 2.443 37 K HA 0.520 4.842 4.320 0.003 0.000 0.251 37 K C -1.185 175.463 176.600 0.080 0.000 0.972 37 K CA -1.116 55.197 56.287 0.043 0.000 0.833 37 K CB 2.108 34.613 32.500 0.008 0.000 1.317 37 K HN 0.018 nan 8.250 nan 0.000 0.441 38 V N 2.677 122.593 119.914 0.004 0.000 2.334 38 V HA 0.143 4.265 4.120 0.003 0.000 0.267 38 V C -0.313 175.726 176.094 -0.092 0.000 1.040 38 V CA -0.749 61.535 62.300 -0.026 0.000 0.866 38 V CB 1.047 32.799 31.823 -0.119 0.000 1.019 38 V HN 0.418 nan 8.190 nan 0.000 0.468 39 V N 5.563 125.409 119.914 -0.114 0.000 2.406 39 V HA 0.313 4.435 4.120 0.003 0.000 0.272 39 V C 0.275 176.139 176.094 -0.383 0.000 1.043 39 V CA -0.553 61.596 62.300 -0.252 0.000 0.915 39 V CB 1.111 32.819 31.823 -0.192 0.000 0.988 39 V HN 0.883 nan 8.190 nan 0.000 0.466 40 E N 4.784 124.693 120.200 -0.484 0.000 2.156 40 E HA 0.610 4.962 4.350 0.003 0.000 0.279 40 E C -1.329 174.911 176.600 -0.601 0.000 0.965 40 E CA -0.239 55.932 56.400 -0.381 0.000 0.789 40 E CB 1.614 31.183 29.700 -0.218 0.000 1.098 40 E HN 0.537 nan 8.360 nan 0.000 0.397 41 F N 0.490 120.397 119.950 -0.072 0.000 2.577 41 F HA 0.461 4.990 4.527 0.003 0.000 0.318 41 F C 0.243 176.028 175.800 -0.025 0.000 1.065 41 F CA -0.773 57.192 58.000 -0.058 0.000 0.929 41 F CB 2.416 41.381 39.000 -0.059 0.000 1.237 41 F HN 0.164 nan 8.300 nan 0.000 0.468 42 T N 3.189 117.861 114.554 0.197 0.000 2.861 42 T HA 0.651 5.003 4.350 0.003 0.000 0.287 42 T C -0.668 174.111 174.700 0.132 0.000 1.003 42 T CA -0.666 61.512 62.100 0.129 0.000 0.977 42 T CB 1.294 70.210 68.868 0.081 0.000 0.996 42 T HN 0.396 nan 8.240 nan 0.000 0.448 43 M N 2.708 122.381 119.600 0.122 0.000 2.393 43 M HA 0.512 4.995 4.480 0.003 0.000 0.299 43 M C -1.144 175.238 176.300 0.137 0.000 1.103 43 M CA -1.003 54.378 55.300 0.136 0.000 0.910 43 M CB 2.559 35.251 32.600 0.152 0.000 1.659 43 M HN 0.249 nan 8.290 nan 0.000 0.445 44 V N 3.983 123.968 119.914 0.117 0.000 2.427 44 V HA 0.475 4.597 4.120 0.003 0.000 0.286 44 V C -0.089 176.046 176.094 0.068 0.000 1.034 44 V CA -0.645 61.707 62.300 0.086 0.000 0.893 44 V CB 1.806 33.667 31.823 0.064 0.000 0.982 44 V HN 0.693 nan 8.190 nan 0.000 0.452 45 I N 4.261 124.841 120.570 0.016 0.000 2.395 45 I HA 0.322 4.494 4.170 0.003 0.000 0.289 45 I C 0.300 176.357 176.117 -0.099 0.000 1.023 45 I CA 0.053 61.284 61.300 -0.114 0.000 1.350 45 I CB 0.717 38.557 38.000 -0.266 0.000 1.409 45 I HN 0.637 nan 8.210 nan 0.000 0.507 46 E N 6.080 126.211 120.200 -0.115 0.000 2.176 46 E HA 0.340 4.693 4.350 0.003 0.000 0.267 46 E C -1.120 175.422 176.600 -0.098 0.000 0.893 46 E CA -0.680 55.678 56.400 -0.070 0.000 0.761 46 E CB 1.755 31.437 29.700 -0.030 0.000 1.133 46 E HN 0.500 nan 8.360 nan 0.000 0.409 47 E N 3.612 123.782 120.200 -0.050 0.000 2.146 47 E HA 0.245 4.597 4.350 0.003 0.000 0.282 47 E C -0.649 175.951 176.600 0.000 0.000 0.989 47 E CA -0.410 55.975 56.400 -0.026 0.000 0.799 47 E CB 0.929 30.648 29.700 0.032 0.000 1.088 47 E HN 0.347 nan 8.360 nan 0.000 0.397 48 K N 1.523 121.912 120.400 -0.018 0.000 2.568 48 K HA 0.392 4.714 4.320 0.003 0.000 0.273 48 K C -1.073 175.466 176.600 -0.101 0.000 0.951 48 K CA -1.088 55.179 56.287 -0.033 0.000 0.854 48 K CB 1.468 33.946 32.500 -0.036 0.000 1.424 48 K HN 0.044 nan 8.250 nan 0.000 0.427 49 K N 2.420 122.722 120.400 -0.163 0.000 2.368 49 K HA 0.274 4.596 4.320 0.003 0.000 0.282 49 K C 0.031 176.517 176.600 -0.191 0.000 1.035 49 K CA -0.302 55.817 56.287 -0.280 0.000 0.973 49 K CB 0.285 32.598 32.500 -0.312 0.000 0.957 49 K HN 0.591 nan 8.250 nan 0.000 0.474 50 I N -0.987 119.453 120.570 -0.216 0.000 2.740 50 I HA 0.455 4.627 4.170 0.003 0.000 0.303 50 I C -0.572 175.414 176.117 -0.218 0.000 1.044 50 I CA -1.322 59.871 61.300 -0.179 0.000 1.064 50 I CB 1.848 39.759 38.000 -0.149 0.000 1.249 50 I HN 0.078 nan 8.210 nan 0.000 0.433 51 V N 5.405 125.216 119.914 -0.171 0.000 2.439 51 V HA 0.284 4.406 4.120 0.003 0.000 0.282 51 V C 0.894 176.875 176.094 -0.189 0.000 1.039 51 V CA -0.309 61.884 62.300 -0.178 0.000 0.913 51 V CB 1.386 33.139 31.823 -0.117 0.000 0.983 51 V HN 0.842 nan 8.190 nan 0.000 0.460 52 I N 0.234 120.647 120.570 -0.262 0.000 4.139 52 I HA 0.452 4.624 4.170 0.003 0.000 0.335 52 I C 0.176 176.205 176.117 -0.147 0.000 1.327 52 I CA -0.086 61.062 61.300 -0.253 0.000 1.112 52 I CB 0.637 38.346 38.000 -0.485 0.000 1.058 52 I HN 0.663 nan 8.210 nan 0.000 0.396 53 D N -0.160 120.171 120.400 -0.115 0.000 2.752 53 D HA 0.119 4.761 4.640 0.003 0.000 0.313 53 D C -0.032 176.254 176.300 -0.022 0.000 1.225 53 D CA -0.179 53.807 54.000 -0.023 0.000 0.976 53 D CB 0.295 41.136 40.800 0.069 0.000 1.443 53 D HN 0.029 nan 8.370 nan 0.000 0.515 54 D N -1.106 119.295 120.400 0.002 0.000 2.349 54 D HA 0.139 4.781 4.640 0.003 0.000 0.224 54 D C 1.025 177.331 176.300 0.011 0.000 1.029 54 D CA 0.431 54.432 54.000 0.002 0.000 0.879 54 D CB -0.257 40.547 40.800 0.006 0.000 0.906 54 D HN 0.431 nan 8.370 nan 0.000 0.528 55 A N -0.299 122.535 122.820 0.024 0.000 2.423 55 A HA 0.608 4.930 4.320 0.003 0.000 0.246 55 A C 1.764 179.363 177.584 0.024 0.000 1.278 55 A CA 0.148 52.209 52.037 0.041 0.000 0.903 55 A CB -0.396 18.662 19.000 0.096 0.000 0.997 55 A HN 0.460 nan 8.150 nan 0.000 0.510 56 G N -0.422 108.371 108.800 -0.013 0.000 2.143 56 G HA2 -0.243 3.719 3.960 0.003 0.000 0.248 56 G HA3 -0.243 3.719 3.960 0.003 0.000 0.248 56 G C 0.336 175.198 174.900 -0.063 0.000 0.991 56 G CA 0.428 45.507 45.100 -0.036 0.000 0.689 56 G HN 0.617 nan 8.290 nan 0.000 0.522 57 T N 1.372 115.869 114.554 -0.095 0.000 2.867 57 T HA 0.389 4.741 4.350 0.003 0.000 0.297 57 T C 0.432 174.977 174.700 -0.259 0.000 0.989 57 T CA 0.551 62.538 62.100 -0.188 0.000 1.159 57 T CB 1.017 69.646 68.868 -0.398 0.000 0.928 57 T HN 0.480 nan 8.240 nan 0.000 0.538 58 E N 1.633 121.706 120.200 -0.212 0.000 2.214 58 E HA 0.576 4.928 4.350 0.003 0.000 0.274 58 E C -0.861 175.569 176.600 -0.283 0.000 0.977 58 E CA -0.856 55.402 56.400 -0.237 0.000 0.827 58 E CB 1.828 31.429 29.700 -0.165 0.000 1.130 58 E HN 0.245 nan 8.360 nan 0.000 0.394 59 V N 2.501 122.195 119.914 -0.366 0.000 2.656 59 V HA 0.109 4.231 4.120 0.003 0.000 0.307 59 V C -0.436 175.492 176.094 -0.276 0.000 1.051 59 V CA -0.817 61.272 62.300 -0.351 0.000 0.893 59 V CB 1.743 33.140 31.823 -0.710 0.000 0.999 59 V HN 0.702 nan 8.190 nan 0.000 0.426 60 H N 3.762 122.770 119.070 -0.104 0.000 3.205 60 H HA 0.341 4.899 4.556 0.004 0.000 0.262 60 H C 0.531 175.778 175.328 -0.136 0.000 1.333 60 H CA 0.187 56.185 56.048 -0.083 0.000 1.499 60 H CB 0.709 30.456 29.762 -0.025 0.000 1.609 60 H HN 0.782 nan 8.280 nan 0.000 0.498 61 A N 4.264 127.034 122.820 -0.083 0.000 2.407 61 A HA 0.353 4.675 4.320 0.003 0.000 0.248 61 A C 0.470 177.988 177.584 -0.110 0.000 1.082 61 A CA -0.222 51.770 52.037 -0.075 0.000 0.785 61 A CB 0.351 19.315 19.000 -0.059 0.000 1.020 61 A HN 0.713 nan 8.150 nan 0.000 0.489 62 M N 2.218 121.720 119.600 -0.163 0.000 2.046 62 M HA 0.488 4.970 4.480 0.003 0.000 0.309 62 M C -0.305 175.825 176.300 -0.283 0.000 0.935 62 M CA 0.016 55.159 55.300 -0.262 0.000 0.915 62 M CB 1.770 34.167 32.600 -0.339 0.000 1.474 62 M HN 0.720 nan 8.290 nan 0.000 0.415 63 A N 3.263 125.927 122.820 -0.261 0.000 2.311 63 A HA 0.763 5.085 4.320 0.003 0.000 0.306 63 A C -0.935 176.568 177.584 -0.134 0.000 1.189 63 A CA -0.537 51.413 52.037 -0.145 0.000 0.791 63 A CB 0.445 19.420 19.000 -0.042 0.000 1.172 63 A HN 0.674 nan 8.150 nan 0.000 0.481 64 F N 2.287 122.240 119.950 0.006 0.000 2.578 64 F HA 0.108 4.637 4.527 0.003 0.000 0.381 64 F C 1.455 177.290 175.800 0.059 0.000 1.069 64 F CA 1.331 59.357 58.000 0.045 0.000 1.231 64 F CB 0.127 39.218 39.000 0.153 0.000 1.086 64 F HN 0.831 nan 8.300 nan 0.000 0.564 65 N N 2.002 120.842 118.700 0.232 0.000 2.753 65 N HA -0.225 4.517 4.740 0.003 0.000 0.251 65 N C 0.989 176.567 175.510 0.114 0.000 1.097 65 N CA 1.420 54.566 53.050 0.161 0.000 0.786 65 N CB -1.098 37.497 38.487 0.181 0.000 1.137 65 N HN 1.116 nan 8.380 nan 0.000 0.566 66 G N -2.689 106.159 108.800 0.079 0.000 2.179 66 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 66 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 66 G C 0.115 175.047 174.900 0.054 0.000 0.977 66 G CA 1.341 46.470 45.100 0.047 0.000 0.641 66 G HN 1.354 nan 8.290 nan 0.000 0.533 67 T N -2.443 112.163 114.554 0.088 0.000 2.908 67 T HA 0.721 5.073 4.350 0.003 0.000 0.290 67 T C -0.598 174.154 174.700 0.086 0.000 1.034 67 T CA -0.526 61.624 62.100 0.084 0.000 1.010 67 T CB 2.987 71.917 68.868 0.104 0.000 1.068 67 T HN 0.822 nan 8.240 nan 0.000 0.481 68 V N 4.152 124.101 119.914 0.059 0.000 2.350 68 V HA 0.474 4.596 4.120 0.003 0.000 0.285 68 V C -2.076 174.015 176.094 -0.005 0.000 1.014 68 V CA -1.857 60.470 62.300 0.046 0.000 0.831 68 V CB 1.264 33.134 31.823 0.079 0.000 1.000 68 V HN 0.837 nan 8.190 nan 0.000 0.433 69 P HA 0.239 nan 4.420 nan 0.000 0.276 69 P C 0.380 177.752 177.300 0.120 0.000 1.261 69 P CA -0.012 63.091 63.100 0.005 0.000 0.800 69 P CB 0.965 32.622 31.700 -0.072 0.000 1.066 70 G N 0.843 109.756 108.800 0.188 0.000 2.690 70 G HA2 0.252 4.214 3.960 0.003 0.000 0.239 70 G HA3 0.252 4.214 3.960 0.003 0.000 0.239 70 G C -2.259 172.829 174.900 0.312 0.000 1.233 70 G CA -0.778 44.506 45.100 0.307 0.000 0.847 70 G HN 0.422 nan 8.290 nan 0.000 0.588 71 P HA 0.140 nan 4.420 nan 0.000 0.274 71 P C -0.403 177.013 177.300 0.193 0.000 1.237 71 P CA -0.619 62.638 63.100 0.262 0.000 0.793 71 P CB 1.144 32.964 31.700 0.200 0.000 0.977 72 L N 2.423 123.700 121.223 0.090 0.000 2.313 72 L HA 0.270 4.612 4.340 0.003 0.000 0.282 72 L C 0.221 177.053 176.870 -0.064 0.000 1.092 72 L CA 0.186 54.940 54.840 -0.142 0.000 0.831 72 L CB -0.209 41.679 42.059 -0.286 0.000 1.159 72 L HN 0.288 nan 8.230 nan 0.000 0.442 73 M N 5.030 124.541 119.600 -0.148 0.000 2.238 73 M HA 0.456 4.938 4.480 0.003 0.000 0.350 73 M C -0.991 175.269 176.300 -0.066 0.000 1.138 73 M CA -0.619 54.504 55.300 -0.294 0.000 1.040 73 M CB 1.716 33.800 32.600 -0.860 0.000 1.639 73 M HN 0.269 nan 8.290 nan 0.000 0.451 74 V N 4.518 124.568 119.914 0.227 0.000 2.448 74 V HA 0.720 4.842 4.120 0.003 0.000 0.295 74 V C -0.239 175.969 176.094 0.191 0.000 1.025 74 V CA -0.694 61.610 62.300 0.008 0.000 0.859 74 V CB 1.636 33.200 31.823 -0.430 0.000 0.988 74 V HN 0.759 nan 8.190 nan 0.000 0.431 75 V N 1.948 121.882 119.914 0.033 0.000 3.156 75 V HA 0.746 4.868 4.120 0.003 0.000 0.310 75 V C -1.038 174.974 176.094 -0.136 0.000 1.234 75 V CA -0.857 61.473 62.300 0.049 0.000 1.065 75 V CB 2.291 34.150 31.823 0.059 0.000 1.088 75 V HN 0.827 nan 8.190 nan 0.000 0.451 76 H N -0.346 118.753 119.070 0.048 0.000 2.616 76 H HA 0.561 5.119 4.556 0.003 0.000 0.353 76 H C -0.206 175.128 175.328 0.010 0.000 1.170 76 H CA -0.302 55.771 56.048 0.043 0.000 1.212 76 H CB 1.304 31.089 29.762 0.037 0.000 1.653 76 H HN 0.905 nan 8.280 nan 0.000 0.537 77 Q N 1.216 121.105 119.800 0.149 0.000 2.283 77 Q HA -0.113 4.229 4.340 0.003 0.000 0.301 77 Q C -0.322 175.687 176.000 0.015 0.000 1.063 77 Q CA 0.649 56.493 55.803 0.069 0.000 0.952 77 Q CB 0.172 28.964 28.738 0.090 0.000 1.166 77 Q HN 0.731 nan 8.270 nan 0.000 0.381 78 D N 1.463 121.818 120.400 -0.075 0.000 2.946 78 D HA -0.178 4.465 4.640 0.003 0.000 0.202 78 D C -0.745 175.429 176.300 -0.211 0.000 1.068 78 D CA 1.186 55.091 54.000 -0.158 0.000 1.011 78 D CB -0.598 40.155 40.800 -0.077 0.000 1.105 78 D HN 0.598 nan 8.370 nan 0.000 0.425 79 D N -0.732 119.585 120.400 -0.137 0.000 2.371 79 D HA 0.222 4.864 4.640 0.003 0.000 0.242 79 D C 0.450 176.537 176.300 -0.355 0.000 1.218 79 D CA 0.298 54.234 54.000 -0.105 0.000 0.945 79 D CB 0.245 41.037 40.800 -0.013 0.000 1.137 79 D HN 0.048 nan 8.370 nan 0.000 0.464 80 Y N -0.132 120.062 120.300 -0.177 0.000 2.387 80 Y HA 0.415 4.967 4.550 0.003 0.000 0.336 80 Y C 0.194 175.863 175.900 -0.385 0.000 1.067 80 Y CA -0.822 57.098 58.100 -0.300 0.000 1.114 80 Y CB 1.240 39.570 38.460 -0.217 0.000 1.208 80 Y HN 0.108 nan 8.280 nan 0.000 0.458 81 L N 3.173 124.043 121.223 -0.589 0.000 2.296 81 L HA 0.488 4.830 4.340 0.003 0.000 0.286 81 L C -0.652 175.980 176.870 -0.396 0.000 1.023 81 L CA -0.408 54.114 54.840 -0.529 0.000 0.812 81 L CB 1.050 42.571 42.059 -0.896 0.000 1.223 81 L HN 0.740 nan 8.230 nan 0.000 0.421 82 E N 5.191 125.305 120.200 -0.144 0.000 2.207 82 E HA 0.292 4.644 4.350 0.003 0.000 0.250 82 E C -1.638 174.975 176.600 0.022 0.000 0.890 82 E CA -0.763 55.594 56.400 -0.071 0.000 0.749 82 E CB 1.446 31.099 29.700 -0.077 0.000 1.193 82 E HN 0.510 nan 8.360 nan 0.000 0.423 83 L N 3.960 125.226 121.223 0.071 0.000 2.282 83 L HA 0.459 4.801 4.340 0.003 0.000 0.288 83 L C -0.723 176.215 176.870 0.114 0.000 1.033 83 L CA 0.001 54.927 54.840 0.142 0.000 0.807 83 L CB 1.786 43.972 42.059 0.212 0.000 1.209 83 L HN 0.351 nan 8.230 nan 0.000 0.423 84 T N 6.548 121.162 114.554 0.101 0.000 2.727 84 T HA 0.445 4.797 4.350 0.003 0.000 0.298 84 T C -0.558 174.204 174.700 0.104 0.000 0.942 84 T CA -0.064 62.087 62.100 0.086 0.000 0.997 84 T CB 0.436 69.341 68.868 0.061 0.000 0.917 84 T HN 0.445 nan 8.240 nan 0.000 0.487 85 L N 5.601 126.891 121.223 0.112 0.000 2.296 85 L HA 0.670 5.012 4.340 0.003 0.000 0.286 85 L C -1.044 175.894 176.870 0.114 0.000 1.023 85 L CA -0.521 54.398 54.840 0.133 0.000 0.812 85 L CB 0.834 42.991 42.059 0.163 0.000 1.223 85 L HN 0.596 nan 8.230 nan 0.000 0.421 86 I N 4.511 125.147 120.570 0.109 0.000 2.465 86 I HA 0.386 4.558 4.170 0.003 0.000 0.291 86 I C -0.613 175.554 176.117 0.083 0.000 1.014 86 I CA -0.569 60.783 61.300 0.086 0.000 1.093 86 I CB 1.829 39.872 38.000 0.071 0.000 1.267 86 I HN 0.533 nan 8.210 nan 0.000 0.431 87 N N 8.013 126.764 118.700 0.085 0.000 2.626 87 N HA 0.431 5.173 4.740 0.003 0.000 0.242 87 N C -2.756 172.801 175.510 0.077 0.000 1.005 87 N CA -2.166 50.941 53.050 0.095 0.000 0.905 87 N CB 1.244 39.816 38.487 0.142 0.000 1.128 87 N HN 0.121 nan 8.380 nan 0.000 0.512 88 P HA 0.048 nan 4.420 nan 0.000 0.269 88 P C 0.455 177.786 177.300 0.052 0.000 1.215 88 P CA 0.059 63.189 63.100 0.050 0.000 0.780 88 P CB 0.514 32.239 31.700 0.041 0.000 0.898 89 E N 0.179 120.405 120.200 0.043 0.000 2.472 89 E HA -0.136 4.216 4.350 0.003 0.000 0.200 89 E C 0.779 177.403 176.600 0.040 0.000 1.046 89 E CA 1.163 57.587 56.400 0.040 0.000 0.871 89 E CB -0.803 28.916 29.700 0.033 0.000 0.806 89 E HN 0.457 nan 8.360 nan 0.000 0.533 90 T N -1.774 112.804 114.554 0.040 0.000 3.055 90 T HA 0.001 4.353 4.350 0.003 0.000 0.265 90 T C 0.813 175.541 174.700 0.048 0.000 1.111 90 T CA -0.133 61.990 62.100 0.039 0.000 1.118 90 T CB -0.208 68.680 68.868 0.034 0.000 0.909 90 T HN -0.039 nan 8.240 nan 0.000 0.501 91 N N 2.197 120.933 118.700 0.059 0.000 2.399 91 N HA 0.222 4.964 4.740 0.003 0.000 0.250 91 N C 1.486 177.038 175.510 0.070 0.000 1.272 91 N CA 0.637 53.735 53.050 0.079 0.000 0.928 91 N CB 1.354 39.913 38.487 0.120 0.000 1.158 91 N HN 0.498 nan 8.380 nan 0.000 0.463 92 T N -2.606 111.991 114.554 0.073 0.000 3.000 92 T HA 0.296 4.648 4.350 0.003 0.000 0.248 92 T C 0.759 175.477 174.700 0.030 0.000 1.034 92 T CA 0.154 62.283 62.100 0.049 0.000 1.060 92 T CB 0.027 68.924 68.868 0.049 0.000 0.983 92 T HN 0.223 nan 8.240 nan 0.000 0.482 93 L N 1.819 123.047 121.223 0.008 0.000 2.334 93 L HA 0.586 4.928 4.340 0.003 0.000 0.272 93 L C 0.276 176.989 176.870 -0.261 0.000 1.020 93 L CA -1.337 53.438 54.840 -0.109 0.000 0.812 93 L CB 1.789 43.744 42.059 -0.173 0.000 1.264 93 L HN 0.173 nan 8.230 nan 0.000 0.439 94 M N 2.313 121.783 119.600 -0.217 0.000 2.233 94 M HA 0.271 4.753 4.480 0.003 0.000 0.350 94 M C -0.996 175.051 176.300 -0.421 0.000 1.176 94 M CA 0.426 55.608 55.300 -0.197 0.000 1.150 94 M CB 0.269 32.818 32.600 -0.086 0.000 1.530 94 M HN 0.544 nan 8.290 nan 0.000 0.459 95 H N 2.715 121.804 119.070 0.031 0.000 2.946 95 H HA 0.589 5.147 4.556 0.004 0.000 0.365 95 H C -0.900 174.436 175.328 0.013 0.000 1.197 95 H CA -0.659 55.389 56.048 0.000 0.000 1.131 95 H CB 1.876 31.642 29.762 0.006 0.000 1.849 95 H HN 0.791 nan 8.280 nan 0.000 0.555 96 N N 0.370 119.174 118.700 0.173 0.000 3.439 96 N HA 0.395 5.137 4.740 0.003 0.000 0.313 96 N C -1.442 174.197 175.510 0.214 0.000 1.598 96 N CA -0.708 52.433 53.050 0.151 0.000 0.830 96 N CB 1.858 40.391 38.487 0.077 0.000 1.849 96 N HN 0.618 nan 8.380 nan 0.000 0.598 97 I N -0.546 120.098 120.570 0.124 0.000 2.644 97 I HA 0.341 4.513 4.170 0.003 0.000 0.291 97 I C -1.880 174.165 176.117 -0.121 0.000 1.180 97 I CA -0.498 60.809 61.300 0.011 0.000 1.040 97 I CB 1.858 39.761 38.000 -0.161 0.000 1.255 97 I HN 0.601 nan 8.210 nan 0.000 0.422 98 D N 7.325 127.566 120.400 -0.265 0.000 2.425 98 D HA 0.324 4.966 4.640 0.003 0.000 0.240 98 D C -1.514 174.572 176.300 -0.357 0.000 1.080 98 D CA -0.084 53.758 54.000 -0.263 0.000 0.836 98 D CB 0.863 41.453 40.800 -0.351 0.000 1.125 98 D HN 0.202 nan 8.370 nan 0.000 0.525 99 F N 2.929 122.744 119.950 -0.225 0.000 2.391 99 F HA 0.253 4.782 4.527 0.003 0.000 0.359 99 F C 1.913 177.616 175.800 -0.162 0.000 1.122 99 F CA -0.496 57.352 58.000 -0.254 0.000 1.120 99 F CB 1.104 39.750 39.000 -0.591 0.000 1.142 99 F HN 0.509 nan 8.300 nan 0.000 0.483 100 H N 1.990 121.073 119.070 0.022 0.000 2.489 100 H HA -0.122 4.437 4.556 0.003 0.000 0.293 100 H C 1.923 177.201 175.328 -0.083 0.000 1.066 100 H CA 0.589 56.675 56.048 0.064 0.000 1.305 100 H CB 0.426 30.332 29.762 0.240 0.000 1.386 100 H HN 0.766 nan 8.280 nan 0.000 0.551 101 A N 1.091 123.741 122.820 -0.283 0.000 2.119 101 A HA 0.216 4.538 4.320 0.003 0.000 0.217 101 A C 1.434 178.618 177.584 -0.667 0.000 1.153 101 A CA 0.606 52.026 52.037 -1.028 0.000 0.692 101 A CB -0.077 18.352 19.000 -0.951 0.000 0.799 101 A HN 0.327 nan 8.150 nan 0.000 0.458 102 A N -0.857 121.540 122.820 -0.705 0.000 2.264 102 A HA 0.617 4.940 4.320 0.003 0.000 0.304 102 A C -0.027 177.382 177.584 -0.292 0.000 1.100 102 A CA -0.158 51.437 52.037 -0.737 0.000 0.839 102 A CB 0.454 18.725 19.000 -1.215 0.000 1.121 102 A HN 0.168 nan 8.150 nan 0.000 0.496 103 T N 0.536 114.992 114.554 -0.163 0.000 2.815 103 T HA 0.683 5.035 4.350 0.003 0.000 0.289 103 T C 0.018 174.694 174.700 -0.040 0.000 1.000 103 T CA 0.495 62.551 62.100 -0.073 0.000 0.958 103 T CB 0.958 69.805 68.868 -0.035 0.000 0.944 103 T HN 2.180 nan 8.240 nan 0.000 0.442 104 G N 1.818 110.599 108.800 -0.032 0.000 2.539 104 G HA2 0.425 4.387 3.960 0.003 0.000 0.686 104 G HA3 0.425 4.387 3.960 0.003 0.000 0.686 104 G C 0.149 175.044 174.900 -0.008 0.000 1.258 104 G CA -0.289 44.805 45.100 -0.009 0.000 0.846 104 G HN 1.768 nan 8.290 nan 0.000 0.647 105 A N -0.207 122.616 122.820 0.005 0.000 2.640 105 A HA 0.096 4.418 4.320 0.003 0.000 0.300 105 A C 1.467 179.057 177.584 0.009 0.000 1.499 105 A CA 1.640 53.684 52.037 0.012 0.000 0.759 105 A CB -1.893 17.120 19.000 0.022 0.000 1.048 105 A HN 2.562 nan 8.150 nan 0.000 0.450 106 L N -3.837 117.388 121.223 0.004 0.000 3.717 106 L HA -0.268 4.074 4.340 0.003 0.000 0.414 106 L C 1.602 178.468 176.870 -0.007 0.000 1.228 106 L CA 0.787 55.630 54.840 0.005 0.000 0.918 106 L CB -2.028 40.042 42.059 0.018 0.000 1.865 106 L HN 2.370 nan 8.230 nan 0.000 0.922 107 G N -1.829 106.956 108.800 -0.026 0.000 2.162 107 G HA2 0.034 3.996 3.960 0.003 0.000 0.260 107 G HA3 0.034 3.996 3.960 0.003 0.000 0.260 107 G C 1.124 176.007 174.900 -0.028 0.000 0.976 107 G CA 0.658 45.727 45.100 -0.052 0.000 0.655 107 G HN 1.840 nan 8.290 nan 0.000 0.533 108 G N -1.773 107.031 108.800 0.006 0.000 2.253 108 G HA2 0.140 4.102 3.960 0.003 0.000 0.209 108 G HA3 0.140 4.102 3.960 0.003 0.000 0.209 108 G C 1.935 176.868 174.900 0.055 0.000 0.997 108 G CA 1.061 46.198 45.100 0.061 0.000 0.640 108 G HN 1.820 nan 8.290 nan 0.000 0.496 109 G N 0.922 109.736 108.800 0.023 0.000 2.442 109 G HA2 0.186 4.148 3.960 0.003 0.000 0.219 109 G HA3 0.186 4.148 3.960 0.003 0.000 0.219 109 G C 1.750 176.670 174.900 0.033 0.000 1.141 109 G CA 1.852 46.967 45.100 0.025 0.000 0.763 109 G HN 1.485 nan 8.290 nan 0.000 0.554 110 G N 0.211 109.029 108.800 0.030 0.000 2.509 110 G HA2 0.040 4.002 3.960 0.003 0.000 0.218 110 G HA3 0.040 4.002 3.960 0.003 0.000 0.218 110 G C 1.451 176.372 174.900 0.035 0.000 1.124 110 G CA 0.354 45.472 45.100 0.029 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.547 111 L N 0.550 121.800 121.223 0.045 0.000 2.693 111 L HA 0.204 4.546 4.340 0.003 0.000 0.235 111 L C 1.623 178.530 176.870 0.061 0.000 1.127 111 L CA 0.800 55.670 54.840 0.051 0.000 0.914 111 L CB 0.574 42.668 42.059 0.058 0.000 1.193 111 L HN 0.248 nan 8.230 nan 0.000 0.502 112 T N -5.095 109.499 114.554 0.067 0.000 3.231 112 T HA 0.205 4.557 4.350 0.003 0.000 0.292 112 T C 0.306 175.053 174.700 0.079 0.000 1.001 112 T CA -0.418 61.731 62.100 0.083 0.000 0.920 112 T CB -0.014 68.919 68.868 0.108 0.000 1.140 112 T HN 0.060 nan 8.240 nan 0.000 0.525 113 E N 2.719 122.953 120.200 0.057 0.000 2.159 113 E HA 0.315 4.667 4.350 0.003 0.000 0.272 113 E C -0.030 176.600 176.600 0.049 0.000 1.138 113 E CA -0.210 56.217 56.400 0.045 0.000 0.915 113 E CB 0.280 29.994 29.700 0.024 0.000 1.028 113 E HN 0.704 nan 8.360 nan 0.000 0.423 114 I N 0.662 121.272 120.570 0.066 0.000 2.389 114 I HA 0.378 4.550 4.170 0.003 0.000 0.288 114 I C -0.354 175.799 176.117 0.061 0.000 0.999 114 I CA -1.014 60.328 61.300 0.070 0.000 1.129 114 I CB 1.304 39.359 38.000 0.092 0.000 1.288 114 I HN 0.149 nan 8.210 nan 0.000 0.444 115 N N 6.366 125.091 118.700 0.042 0.000 2.467 115 N HA 0.316 5.058 4.740 0.003 0.000 0.262 115 N C -2.570 172.971 175.510 0.052 0.000 1.234 115 N CA -1.038 52.031 53.050 0.032 0.000 0.952 115 N CB 0.277 38.777 38.487 0.022 0.000 1.158 115 N HN 0.454 nan 8.380 nan 0.000 0.463 116 P HA 0.002 nan 4.420 nan 0.000 0.262 116 P C 0.586 177.915 177.300 0.048 0.000 1.182 116 P CA 1.023 64.160 63.100 0.061 0.000 0.761 116 P CB 0.368 32.099 31.700 0.052 0.000 0.795 117 G N 1.461 110.292 108.800 0.051 0.000 2.157 117 G HA2 -0.206 3.756 3.960 0.003 0.000 0.239 117 G HA3 -0.206 3.756 3.960 0.003 0.000 0.239 117 G C -0.084 174.841 174.900 0.042 0.000 0.982 117 G CA -0.285 44.840 45.100 0.041 0.000 0.650 117 G HN 0.549 nan 8.290 nan 0.000 0.527 118 E N -0.088 120.142 120.200 0.050 0.000 2.263 118 E HA 0.628 4.980 4.350 0.003 0.000 0.264 118 E C 0.044 176.680 176.600 0.060 0.000 0.923 118 E CA -0.823 55.607 56.400 0.050 0.000 0.802 118 E CB 1.612 31.341 29.700 0.048 0.000 1.228 118 E HN 0.485 nan 8.360 nan 0.000 0.417 119 K N -0.300 120.134 120.400 0.056 0.000 2.433 119 K HA 0.732 5.054 4.320 0.003 0.000 0.252 119 K C -0.943 175.694 176.600 0.062 0.000 1.015 119 K CA -0.723 55.602 56.287 0.063 0.000 0.860 119 K CB 2.397 34.931 32.500 0.056 0.000 1.359 119 K HN 0.387 nan 8.250 nan 0.000 0.452 120 T N 0.340 114.936 114.554 0.071 0.000 2.853 120 T HA 0.541 4.893 4.350 0.003 0.000 0.311 120 T C -1.704 173.039 174.700 0.073 0.000 1.307 120 T CA -0.833 61.309 62.100 0.069 0.000 1.019 120 T CB 0.958 69.873 68.868 0.078 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.685 124.293 120.570 0.063 0.000 2.447 121 I HA 0.529 4.701 4.170 0.003 0.000 0.287 121 I C -1.124 175.035 176.117 0.070 0.000 1.023 121 I CA -0.957 60.381 61.300 0.062 0.000 1.083 121 I CB 1.865 39.886 38.000 0.036 0.000 1.245 121 I HN 0.406 nan 8.210 nan 0.000 0.434 122 L N 7.289 128.570 121.223 0.096 0.000 2.322 122 L HA 0.599 4.941 4.340 0.003 0.000 0.281 122 L C -0.550 176.373 176.870 0.090 0.000 1.014 122 L CA -0.170 54.739 54.840 0.115 0.000 0.815 122 L CB 1.494 43.665 42.059 0.186 0.000 1.247 122 L HN 0.588 nan 8.230 nan 0.000 0.421 123 R N 4.517 125.064 120.500 0.078 0.000 2.562 123 R HA 0.681 5.023 4.340 0.003 0.000 0.298 123 R C -1.752 174.627 176.300 0.131 0.000 0.961 123 R CA -0.579 55.542 56.100 0.035 0.000 0.881 123 R CB 1.253 31.556 30.300 0.006 0.000 1.159 123 R HN 0.675 nan 8.270 nan 0.000 0.450 124 F N 0.645 120.570 119.950 -0.040 0.000 2.613 124 F HA 0.492 5.021 4.527 0.003 0.000 0.310 124 F C -1.282 174.465 175.800 -0.089 0.000 1.085 124 F CA -1.241 56.722 58.000 -0.061 0.000 0.945 124 F CB 1.296 40.196 39.000 -0.167 0.000 1.298 124 F HN 0.292 nan 8.300 nan 0.000 0.455 125 K N 2.276 122.661 120.400 -0.026 0.000 2.258 125 K HA 0.680 5.002 4.320 0.003 0.000 0.284 125 K C -0.421 176.062 176.600 -0.194 0.000 1.051 125 K CA -0.530 55.489 56.287 -0.446 0.000 0.923 125 K CB 1.241 33.464 32.500 -0.462 0.000 1.046 125 K HN 0.941 nan 8.250 nan 0.000 0.474 126 A N 3.928 126.552 122.820 -0.327 0.000 3.004 126 A HA 0.077 4.399 4.320 0.003 0.000 0.286 126 A C 1.022 178.541 177.584 -0.109 0.000 1.632 126 A CA -0.346 51.613 52.037 -0.129 0.000 1.339 126 A CB -0.621 18.278 19.000 -0.169 0.000 1.136 126 A HN 0.926 nan 8.150 nan 0.000 0.577 127 T N -1.282 113.226 114.554 -0.078 0.000 3.055 127 T HA 0.085 4.437 4.350 0.003 0.000 0.265 127 T C 0.618 175.321 174.700 0.006 0.000 1.111 127 T CA 0.855 62.925 62.100 -0.051 0.000 1.118 127 T CB -0.214 68.631 68.868 -0.038 0.000 0.909 127 T HN 0.536 nan 8.240 nan 0.000 0.501 128 K N 2.244 122.662 120.400 0.030 0.000 2.378 128 K HA 0.471 4.793 4.320 0.003 0.000 0.252 128 K C -3.138 173.608 176.600 0.243 0.000 0.931 128 K CA -2.474 53.895 56.287 0.136 0.000 0.794 128 K CB 2.371 34.985 32.500 0.191 0.000 1.181 128 K HN 0.025 nan 8.250 nan 0.000 0.425 129 P HA 0.312 nan 4.420 nan 0.000 0.285 129 P C -0.280 177.065 177.300 0.075 0.000 1.259 129 P CA 0.000 63.256 63.100 0.260 0.000 0.794 129 P CB 1.516 33.386 31.700 0.283 0.000 0.940 130 G N 0.992 109.722 108.800 -0.116 0.000 2.337 130 G HA2 0.340 4.302 3.960 0.003 0.000 0.298 130 G HA3 0.340 4.302 3.960 0.003 0.000 0.298 130 G C -1.141 173.402 174.900 -0.595 0.000 1.335 130 G CA -0.409 44.052 45.100 -1.064 0.000 0.875 130 G HN 0.484 nan 8.290 nan 0.000 0.579 131 V N -1.989 117.471 119.914 -0.756 0.000 2.539 131 V HA 0.919 5.041 4.120 0.003 0.000 0.292 131 V C -0.545 175.295 176.094 -0.423 0.000 1.045 131 V CA -0.885 61.232 62.300 -0.304 0.000 0.945 131 V CB 0.877 32.584 31.823 -0.192 0.000 0.993 131 V HN 0.739 nan 8.190 nan 0.000 0.464 132 F N 1.560 121.474 119.950 -0.060 0.000 2.578 132 F HA 0.623 5.152 4.527 0.003 0.000 0.311 132 F C 0.089 175.877 175.800 -0.020 0.000 1.094 132 F CA -1.014 56.993 58.000 0.011 0.000 0.923 132 F CB 2.232 41.276 39.000 0.074 0.000 1.230 132 F HN 0.421 nan 8.300 nan 0.000 0.450 133 V N 2.793 122.774 119.914 0.112 0.000 2.843 133 V HA 0.064 4.187 4.120 0.003 0.000 0.305 133 V C -0.693 175.286 176.094 -0.191 0.000 1.065 133 V CA -0.021 62.194 62.300 -0.142 0.000 1.116 133 V CB 0.544 32.209 31.823 -0.264 0.000 0.968 133 V HN 0.645 nan 8.190 nan 0.000 0.487 134 Y N 2.632 122.772 120.300 -0.268 0.000 2.536 134 Y HA 0.874 5.426 4.550 0.003 0.000 0.347 134 Y C -0.561 175.173 175.900 -0.275 0.000 1.000 134 Y CA -1.424 56.400 58.100 -0.460 0.000 1.051 134 Y CB 1.507 39.495 38.460 -0.786 0.000 1.259 134 Y HN 0.856 nan 8.280 nan 0.000 0.468 135 H N -0.124 118.903 119.070 -0.071 0.000 3.042 135 H HA 0.500 5.058 4.556 0.003 0.000 0.346 135 H C -1.467 174.011 175.328 0.250 0.000 1.294 135 H CA -1.500 54.621 56.048 0.121 0.000 1.141 135 H CB 0.763 30.536 29.762 0.019 0.000 1.872 135 H HN 1.138 nan 8.280 nan 0.000 0.541 136 C N 1.773 121.388 119.300 0.526 0.000 2.657 136 C HA 0.766 5.229 4.460 0.003 0.000 0.404 136 C C 0.708 175.885 174.990 0.312 0.000 1.291 136 C CA 0.710 59.937 59.018 0.349 0.000 2.218 136 C CB -0.900 26.986 27.740 0.243 0.000 2.687 136 C HN 1.034 nan 8.230 nan 0.000 0.634 137 A N 5.890 128.796 122.820 0.143 0.000 3.399 137 A HA 0.496 4.818 4.320 0.003 0.000 0.262 137 A C -2.952 174.641 177.584 0.016 0.000 1.145 137 A CA -0.626 51.493 52.037 0.136 0.000 0.916 137 A CB 0.169 19.286 19.000 0.196 0.000 1.360 137 A HN 0.700 nan 8.150 nan 0.000 0.628 138 P HA 0.358 nan 4.420 nan 0.000 0.276 138 P C -2.681 174.602 177.300 -0.028 0.000 1.243 138 P CA -0.999 62.028 63.100 -0.123 0.000 0.768 138 P CB 0.219 31.732 31.700 -0.312 0.000 0.856 139 P HA 0.010 nan 4.420 nan 0.000 0.262 139 P C 1.136 178.455 177.300 0.032 0.000 1.182 139 P CA 1.361 64.476 63.100 0.025 0.000 0.761 139 P CB 0.072 31.783 31.700 0.018 0.000 0.795 140 G N 2.753 111.586 108.800 0.054 0.000 2.199 140 G HA2 -0.305 3.657 3.960 0.003 0.000 0.254 140 G HA3 -0.305 3.657 3.960 0.003 0.000 0.254 140 G C 0.433 175.405 174.900 0.119 0.000 0.982 140 G CA 0.274 45.412 45.100 0.064 0.000 0.632 140 G HN 0.529 nan 8.290 nan 0.000 0.529 141 M N 0.443 120.140 119.600 0.162 0.000 3.262 141 M HA 0.264 4.746 4.480 0.003 0.000 0.450 141 M C 1.640 178.147 176.300 0.345 0.000 1.524 141 M CA -0.195 55.307 55.300 0.337 0.000 0.770 141 M CB 1.181 34.049 32.600 0.446 0.000 1.459 141 M HN 0.021 nan 8.290 nan 0.000 0.517 142 V N 1.736 121.778 119.914 0.213 0.000 2.223 142 V HA -0.141 3.981 4.120 0.003 0.000 0.244 142 V C -0.500 175.720 176.094 0.210 0.000 1.045 142 V CA 2.029 64.442 62.300 0.187 0.000 1.000 142 V CB -1.595 30.319 31.823 0.151 0.000 0.635 142 V HN 0.342 nan 8.190 nan 0.000 0.445 143 P HA -0.195 nan 4.420 nan 0.000 0.218 143 P C 1.443 178.864 177.300 0.201 0.000 1.149 143 P CA 1.622 64.792 63.100 0.116 0.000 0.817 143 P CB -0.179 31.548 31.700 0.045 0.000 0.785 144 W N 1.316 122.671 121.300 0.091 0.000 2.338 144 W HA -0.169 4.493 4.660 0.004 0.000 0.304 144 W C 2.474 179.075 176.519 0.137 0.000 1.212 144 W CA 1.630 59.028 57.345 0.088 0.000 1.264 144 W CB -1.276 28.284 29.460 0.166 0.000 1.142 144 W HN 0.082 nan 8.180 nan 0.000 0.512 145 H N -1.254 117.821 119.070 0.009 0.000 2.357 145 H HA -0.143 4.415 4.556 0.003 0.000 0.301 145 H C 2.203 177.485 175.328 -0.077 0.000 1.082 145 H CA 2.082 58.043 56.048 -0.145 0.000 1.342 145 H CB -0.515 29.248 29.762 0.003 0.000 1.389 145 H HN 0.010 nan 8.280 nan 0.000 0.511 146 V N 1.294 121.283 119.914 0.124 0.000 2.295 146 V HA -0.200 3.922 4.120 0.003 0.000 0.246 146 V C 2.740 178.838 176.094 0.007 0.000 1.049 146 V CA 1.740 64.066 62.300 0.044 0.000 1.024 146 V CB -0.527 31.268 31.823 -0.047 0.000 0.648 146 V HN 0.395 nan 8.190 nan 0.000 0.447 147 V N -2.734 117.205 119.914 0.043 0.000 3.573 147 V HA 0.083 4.205 4.120 0.003 0.000 0.270 147 V C 1.688 177.879 176.094 0.162 0.000 1.221 147 V CA 1.467 63.829 62.300 0.103 0.000 1.163 147 V CB -0.131 31.836 31.823 0.240 0.000 0.847 147 V HN 0.428 nan 8.190 nan 0.000 0.468 148 S N 0.888 116.607 115.700 0.030 0.000 2.631 148 S HA 0.455 4.928 4.470 0.003 0.000 0.217 148 S C 1.559 176.215 174.600 0.093 0.000 0.958 148 S CA 0.710 58.925 58.200 0.025 0.000 0.920 148 S CB 0.193 63.190 63.200 -0.338 0.000 0.776 148 S HN 1.360 nan 8.310 nan 0.000 0.517 149 G N 1.473 110.302 108.800 0.048 0.000 2.144 149 G HA2 -0.238 3.724 3.960 0.003 0.000 0.218 149 G HA3 -0.238 3.724 3.960 0.003 0.000 0.218 149 G C 0.158 175.059 174.900 0.001 0.000 0.988 149 G CA -0.051 45.060 45.100 0.017 0.000 0.659 149 G HN 0.475 nan 8.290 nan 0.000 0.522 150 M N 1.626 121.217 119.600 -0.016 0.000 3.586 150 M HA 0.412 4.895 4.480 0.003 0.000 0.225 150 M C 0.262 176.717 176.300 0.259 0.000 1.428 150 M CA 0.083 55.370 55.300 -0.021 0.000 1.613 150 M CB -0.591 31.908 32.600 -0.168 0.000 1.063 150 M HN 0.573 nan 8.290 nan 0.000 0.593 151 N N -0.087 118.764 118.700 0.252 0.000 2.710 151 N HA 0.853 5.595 4.740 0.003 0.000 0.257 151 N C -0.845 174.551 175.510 -0.191 0.000 1.327 151 N CA -0.880 52.220 53.050 0.083 0.000 0.861 151 N CB 1.339 39.829 38.487 0.005 0.000 1.532 151 N HN 0.179 nan 8.380 nan 0.000 0.499 152 G N -0.709 107.595 108.800 -0.826 0.000 2.793 152 G HA2 0.902 4.864 3.960 0.003 0.000 0.248 152 G HA3 0.902 4.864 3.960 0.003 0.000 0.248 152 G C -1.744 172.617 174.900 -0.898 0.000 1.198 152 G CA -0.307 44.279 45.100 -0.857 0.000 0.865 152 G HN 1.085 nan 8.290 nan 0.000 0.534 153 A N -0.957 121.433 122.820 -0.717 0.000 2.609 153 A HA 0.799 5.121 4.320 0.003 0.000 0.291 153 A C -1.029 176.529 177.584 -0.044 0.000 1.096 153 A CA -0.192 51.640 52.037 -0.343 0.000 0.684 153 A CB 1.222 19.963 19.000 -0.431 0.000 1.282 153 A HN 1.866 nan 8.150 nan 0.000 0.412 154 I N -1.596 119.035 120.570 0.103 0.000 2.957 154 I HA 0.862 5.034 4.170 0.003 0.000 0.310 154 I C -0.671 175.477 176.117 0.052 0.000 1.063 154 I CA -1.154 60.194 61.300 0.080 0.000 1.033 154 I CB 2.200 40.313 38.000 0.190 0.000 1.230 154 I HN 0.787 nan 8.210 nan 0.000 0.447 155 M N 4.765 124.363 119.600 -0.004 0.000 2.243 155 M HA 0.555 5.037 4.480 0.003 0.000 0.324 155 M C -1.873 174.464 176.300 0.062 0.000 1.031 155 M CA -0.687 54.632 55.300 0.032 0.000 0.949 155 M CB 1.813 34.383 32.600 -0.049 0.000 1.615 155 M HN 0.543 nan 8.290 nan 0.000 0.430 156 V N 6.832 126.847 119.914 0.169 0.000 2.275 156 V HA 0.336 4.458 4.120 0.003 0.000 0.272 156 V C -0.051 176.158 176.094 0.190 0.000 1.028 156 V CA -0.577 61.802 62.300 0.133 0.000 0.810 156 V CB 0.800 32.730 31.823 0.179 0.000 1.043 156 V HN 0.834 nan 8.190 nan 0.000 0.453 157 L N 6.992 128.217 121.223 0.004 0.000 2.417 157 L HA 0.336 4.678 4.340 0.003 0.000 0.268 157 L C -2.057 174.882 176.870 0.114 0.000 1.158 157 L CA -1.545 53.293 54.840 -0.003 0.000 0.819 157 L CB 0.996 42.901 42.059 -0.257 0.000 1.112 157 L HN 0.364 nan 8.230 nan 0.000 0.458 158 P HA 0.068 nan 4.420 nan 0.000 0.269 158 P C -0.006 177.421 177.300 0.212 0.000 1.209 158 P CA -0.139 63.048 63.100 0.144 0.000 0.776 158 P CB 0.479 32.233 31.700 0.090 0.000 0.876 159 R N 1.563 122.163 120.500 0.167 0.000 2.159 159 R HA -0.122 4.220 4.340 0.003 0.000 0.237 159 R C 0.770 177.102 176.300 0.054 0.000 1.131 159 R CA 1.146 57.308 56.100 0.103 0.000 0.982 159 R CB -0.184 30.134 30.300 0.031 0.000 0.868 159 R HN 0.533 nan 8.270 nan 0.000 0.453 160 E N 0.334 120.588 120.200 0.089 0.000 2.394 160 E HA 0.157 4.509 4.350 0.003 0.000 0.191 160 E C 0.719 177.373 176.600 0.091 0.000 1.044 160 E CA 0.238 56.700 56.400 0.103 0.000 0.939 160 E CB 0.354 30.145 29.700 0.151 0.000 1.089 160 E HN 0.419 nan 8.360 nan 0.000 0.456 161 G N 0.887 109.709 108.800 0.038 0.000 2.750 161 G HA2 -0.288 3.674 3.960 0.003 0.000 0.228 161 G HA3 -0.288 3.674 3.960 0.003 0.000 0.228 161 G C -0.241 174.514 174.900 -0.242 0.000 1.367 161 G CA -0.514 44.522 45.100 -0.106 0.000 0.871 161 G HN 0.204 nan 8.290 nan 0.000 0.560 162 L N 0.417 121.403 121.223 -0.395 0.000 2.418 162 L HA 0.663 5.005 4.340 0.003 0.000 0.265 162 L C 0.652 177.189 176.870 -0.555 0.000 1.143 162 L CA -0.481 54.084 54.840 -0.459 0.000 0.809 162 L CB 1.087 42.862 42.059 -0.475 0.000 1.124 162 L HN 0.708 nan 8.230 nan 0.000 0.456 163 H N -1.331 117.677 119.070 -0.103 0.000 2.928 163 H HA 0.284 4.842 4.556 0.004 0.000 0.371 163 H C -0.913 174.388 175.328 -0.045 0.000 1.186 163 H CA -0.948 55.046 56.048 -0.089 0.000 1.134 163 H CB 1.408 31.140 29.762 -0.050 0.000 1.824 163 H HN 0.630 nan 8.280 nan 0.000 0.554 164 D N -0.082 120.281 120.400 -0.061 0.000 2.447 164 D HA 0.101 4.743 4.640 0.003 0.000 0.265 164 D C 1.553 177.877 176.300 0.040 0.000 1.250 164 D CA -0.254 53.673 54.000 -0.123 0.000 1.046 164 D CB 0.068 40.733 40.800 -0.225 0.000 1.095 164 D HN 0.670 nan 8.370 nan 0.000 0.555 165 G N -1.221 107.605 108.800 0.042 0.000 2.559 165 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 165 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 165 G C 1.117 176.039 174.900 0.035 0.000 1.126 165 G CA 0.302 45.431 45.100 0.049 0.000 0.778 165 G HN 0.464 nan 8.290 nan 0.000 0.543 166 K N -0.905 119.513 120.400 0.029 0.000 2.374 166 K HA 0.339 4.661 4.320 0.003 0.000 0.202 166 K C 1.456 178.059 176.600 0.005 0.000 1.040 166 K CA 0.389 56.685 56.287 0.015 0.000 1.085 166 K CB 0.806 33.315 32.500 0.016 0.000 0.873 166 K HN 0.214 nan 8.250 nan 0.000 0.539 167 G N 1.523 110.330 108.800 0.012 0.000 2.176 167 G HA2 -0.212 3.750 3.960 0.003 0.000 0.232 167 G HA3 -0.212 3.750 3.960 0.003 0.000 0.232 167 G C -0.260 174.686 174.900 0.077 0.000 0.986 167 G CA -0.319 44.768 45.100 -0.021 0.000 0.643 167 G HN 0.032 nan 8.290 nan 0.000 0.522 168 K N 1.120 121.560 120.400 0.067 0.000 2.350 168 K HA 0.604 4.926 4.320 0.003 0.000 0.279 168 K C 0.800 177.429 176.600 0.048 0.000 1.027 168 K CA 0.400 56.719 56.287 0.053 0.000 0.969 168 K CB 1.126 33.617 32.500 -0.015 0.000 0.954 168 K HN 0.758 nan 8.250 nan 0.000 0.474 169 A N 3.975 126.797 122.820 0.003 0.000 2.477 169 A HA 0.257 4.579 4.320 0.003 0.000 0.246 169 A C -0.074 177.314 177.584 -0.326 0.000 1.078 169 A CA -0.182 51.686 52.037 -0.281 0.000 0.770 169 A CB -0.069 18.793 19.000 -0.230 0.000 1.011 169 A HN 0.647 nan 8.150 nan 0.000 0.494 170 L N 2.891 123.843 121.223 -0.451 0.000 2.316 170 L HA 0.378 4.720 4.340 0.003 0.000 0.280 170 L C -0.378 176.358 176.870 -0.223 0.000 1.006 170 L CA -0.189 54.343 54.840 -0.513 0.000 0.836 170 L CB 1.894 43.396 42.059 -0.928 0.000 1.221 170 L HN 0.704 nan 8.230 nan 0.000 0.418 171 T N 1.887 116.441 114.554 -0.001 0.000 2.791 171 T HA 0.411 4.764 4.350 0.003 0.000 0.288 171 T C -0.489 174.342 174.700 0.218 0.000 0.999 171 T CA -0.461 61.634 62.100 -0.007 0.000 0.952 171 T CB 0.428 69.239 68.868 -0.097 0.000 0.938 171 T HN 0.283 nan 8.240 nan 0.000 0.444 172 Y N 0.773 121.220 120.300 0.246 0.000 2.301 172 Y HA 0.483 5.035 4.550 0.003 0.000 0.328 172 Y C 0.780 176.674 175.900 -0.011 0.000 1.242 172 Y CA -1.077 57.051 58.100 0.047 0.000 1.323 172 Y CB 0.540 38.976 38.460 -0.040 0.000 1.266 172 Y HN 0.410 nan 8.280 nan 0.000 0.527 173 D N 0.783 121.259 120.400 0.127 0.000 2.271 173 D HA -0.001 4.641 4.640 0.003 0.000 0.206 173 D C 0.052 176.414 176.300 0.104 0.000 0.967 173 D CA 1.024 55.064 54.000 0.067 0.000 0.867 173 D CB 0.314 41.137 40.800 0.038 0.000 0.960 173 D HN 0.743 nan 8.370 nan 0.000 0.509 174 K N -0.242 120.247 120.400 0.149 0.000 2.555 174 K HA 0.568 4.890 4.320 0.003 0.000 0.279 174 K C -1.503 175.054 176.600 -0.071 0.000 0.986 174 K CA -0.843 55.470 56.287 0.043 0.000 0.880 174 K CB 2.331 34.774 32.500 -0.095 0.000 1.474 174 K HN -0.072 nan 8.250 nan 0.000 0.433 175 I N 1.176 121.604 120.570 -0.236 0.000 2.619 175 I HA 0.491 4.663 4.170 0.003 0.000 0.292 175 I C -1.924 173.971 176.117 -0.369 0.000 1.100 175 I CA -0.821 60.281 61.300 -0.330 0.000 1.043 175 I CB 1.609 39.384 38.000 -0.375 0.000 1.239 175 I HN 0.706 nan 8.210 nan 0.000 0.420 176 Y N 5.972 126.237 120.300 -0.058 0.000 2.524 176 Y HA 0.453 5.005 4.550 0.003 0.000 0.344 176 Y C -1.124 174.761 175.900 -0.026 0.000 1.012 176 Y CA -0.523 57.523 58.100 -0.090 0.000 1.068 176 Y CB 1.791 40.153 38.460 -0.164 0.000 1.249 176 Y HN 0.439 nan 8.280 nan 0.000 0.468 177 Y N 2.108 122.405 120.300 -0.004 0.000 2.345 177 Y HA 0.652 5.204 4.550 0.003 0.000 0.331 177 Y C -1.519 174.282 175.900 -0.165 0.000 0.959 177 Y CA -1.820 56.235 58.100 -0.075 0.000 1.204 177 Y CB 0.762 39.188 38.460 -0.058 0.000 1.135 177 Y HN 0.343 nan 8.280 nan 0.000 0.477 178 V N 6.542 126.170 119.914 -0.477 0.000 2.333 178 V HA 0.541 4.663 4.120 0.003 0.000 0.274 178 V C 0.553 176.068 176.094 -0.966 0.000 1.028 178 V CA -0.375 61.459 62.300 -0.778 0.000 0.851 178 V CB 0.985 32.318 31.823 -0.816 0.000 1.000 178 V HN 0.989 nan 8.190 nan 0.000 0.456 179 G N 3.573 111.785 108.800 -0.980 0.000 2.322 179 G HA2 0.527 4.489 3.960 0.003 0.000 0.309 179 G HA3 0.527 4.489 3.960 0.003 0.000 0.309 179 G C -0.521 174.200 174.900 -0.299 0.000 1.121 179 G CA -0.327 44.402 45.100 -0.619 0.000 0.886 179 G HN 0.702 nan 8.290 nan 0.000 0.447 180 E N 1.382 121.495 120.200 -0.146 0.000 2.175 180 E HA 0.410 4.762 4.350 0.003 0.000 0.278 180 E C -0.767 175.794 176.600 -0.066 0.000 0.969 180 E CA -0.675 55.769 56.400 0.074 0.000 0.796 180 E CB 1.238 31.129 29.700 0.319 0.000 1.104 180 E HN 0.343 nan 8.360 nan 0.000 0.395 181 Q N 3.704 123.397 119.800 -0.178 0.000 2.325 181 Q HA 0.187 4.529 4.340 0.003 0.000 0.270 181 Q C -1.710 174.010 176.000 -0.467 0.000 1.020 181 Q CA -0.834 54.728 55.803 -0.402 0.000 0.785 181 Q CB 1.257 29.583 28.738 -0.688 0.000 1.259 181 Q HN 0.545 nan 8.270 nan 0.000 0.452 182 D N 3.353 123.540 120.400 -0.355 0.000 2.277 182 D HA 0.255 4.897 4.640 0.003 0.000 0.249 182 D C -0.773 175.287 176.300 -0.399 0.000 1.134 182 D CA -0.066 53.739 54.000 -0.325 0.000 0.863 182 D CB 0.403 41.121 40.800 -0.136 0.000 1.143 182 D HN 0.209 nan 8.370 nan 0.000 0.458 183 F N 1.019 120.792 119.950 -0.294 0.000 2.538 183 F HA 0.377 4.906 4.527 0.003 0.000 0.325 183 F C -0.453 175.087 175.800 -0.434 0.000 1.066 183 F CA -1.135 56.746 58.000 -0.198 0.000 0.946 183 F CB 1.584 40.481 39.000 -0.171 0.000 1.199 183 F HN 0.197 nan 8.300 nan 0.000 0.473 184 Y N 1.484 121.954 120.300 0.282 0.000 2.705 184 Y HA 0.478 5.030 4.550 0.004 0.000 0.355 184 Y C -0.684 175.328 175.900 0.187 0.000 1.039 184 Y CA -0.925 57.296 58.100 0.201 0.000 1.233 184 Y CB 1.042 39.587 38.460 0.141 0.000 1.103 184 Y HN 0.134 nan 8.280 nan 0.000 0.624 185 V N 4.430 124.515 119.914 0.284 0.000 2.406 185 V HA 0.342 4.464 4.120 0.003 0.000 0.272 185 V C -2.159 174.168 176.094 0.388 0.000 1.043 185 V CA -2.319 60.137 62.300 0.261 0.000 0.915 185 V CB 1.149 33.000 31.823 0.046 0.000 0.988 185 V HN 0.379 nan 8.190 nan 0.000 0.466 186 P HA 0.283 nan 4.420 nan 0.000 0.269 186 P C -0.477 176.985 177.300 0.270 0.000 1.215 186 P CA -0.088 63.185 63.100 0.289 0.000 0.780 186 P CB 0.594 32.487 31.700 0.322 0.000 0.898 187 R N 1.171 121.747 120.500 0.127 0.000 2.803 187 R HA 0.387 4.730 4.340 0.003 0.000 0.276 187 R C -0.099 176.200 176.300 -0.001 0.000 0.978 187 R CA -0.838 55.255 56.100 -0.010 0.000 0.939 187 R CB 1.054 31.267 30.300 -0.146 0.000 1.179 187 R HN 0.491 nan 8.270 nan 0.000 0.472 188 D N -0.192 120.187 120.400 -0.034 0.000 2.433 188 D HA -0.056 4.586 4.640 0.003 0.000 0.255 188 D C 0.584 176.863 176.300 -0.036 0.000 1.226 188 D CA -0.519 53.466 54.000 -0.026 0.000 1.015 188 D CB 0.488 41.267 40.800 -0.035 0.000 1.091 188 D HN 0.660 nan 8.370 nan 0.000 0.527 189 E N -0.878 119.306 120.200 -0.026 0.000 2.409 189 E HA -0.152 4.200 4.350 0.003 0.000 0.198 189 E C 0.473 177.051 176.600 -0.037 0.000 1.024 189 E CA 0.432 56.816 56.400 -0.027 0.000 0.861 189 E CB -0.444 29.247 29.700 -0.017 0.000 0.788 189 E HN 0.278 nan 8.360 nan 0.000 0.521 190 N N 0.547 119.220 118.700 -0.045 0.000 2.336 190 N HA 0.043 4.785 4.740 0.003 0.000 0.189 190 N C 0.997 176.461 175.510 -0.076 0.000 1.113 190 N CA 0.872 53.891 53.050 -0.051 0.000 0.858 190 N CB 1.163 39.624 38.487 -0.043 0.000 0.970 190 N HN 0.456 nan 8.380 nan 0.000 0.471 191 G N 0.769 109.507 108.800 -0.103 0.000 2.176 191 G HA2 -0.285 3.677 3.960 0.003 0.000 0.253 191 G HA3 -0.285 3.677 3.960 0.003 0.000 0.253 191 G C 0.044 174.787 174.900 -0.261 0.000 0.979 191 G CA 0.006 45.005 45.100 -0.168 0.000 0.641 191 G HN 0.249 nan 8.290 nan 0.000 0.530 192 K N 0.246 120.537 120.400 -0.182 0.000 2.276 192 K HA 0.550 4.872 4.320 0.003 0.000 0.283 192 K C 0.233 176.735 176.600 -0.163 0.000 1.044 192 K CA -0.517 55.674 56.287 -0.159 0.000 0.944 192 K CB 0.285 32.747 32.500 -0.063 0.000 1.012 192 K HN 0.284 nan 8.250 nan 0.000 0.472 193 Y N 2.085 122.395 120.300 0.017 0.000 2.610 193 Y HA -0.024 4.528 4.550 0.004 0.000 0.332 193 Y C 0.815 176.710 175.900 -0.008 0.000 1.201 193 Y CA 0.230 58.348 58.100 0.031 0.000 1.465 193 Y CB 0.519 39.008 38.460 0.049 0.000 1.283 193 Y HN 0.284 nan 8.280 nan 0.000 0.563 194 K N 3.772 124.263 120.400 0.151 0.000 2.154 194 K HA 0.349 4.671 4.320 0.003 0.000 0.264 194 K C -0.619 175.915 176.600 -0.109 0.000 1.008 194 K CA -0.744 55.508 56.287 -0.057 0.000 0.937 194 K CB 0.852 33.263 32.500 -0.149 0.000 1.002 194 K HN 0.522 nan 8.250 nan 0.000 0.469 195 K N 1.693 121.917 120.400 -0.294 0.000 2.259 195 K HA 0.400 4.722 4.320 0.003 0.000 0.249 195 K C -1.284 175.060 176.600 -0.428 0.000 0.942 195 K CA -0.753 55.420 56.287 -0.189 0.000 0.816 195 K CB 1.358 33.815 32.500 -0.073 0.000 1.155 195 K HN 0.376 nan 8.250 nan 0.000 0.428 196 Y N 0.118 120.519 120.300 0.169 0.000 2.512 196 Y HA 0.151 4.703 4.550 0.003 0.000 0.348 196 Y C 1.021 177.058 175.900 0.229 0.000 0.990 196 Y CA -0.806 57.392 58.100 0.164 0.000 1.033 196 Y CB 1.929 40.459 38.460 0.116 0.000 1.259 196 Y HN 0.640 nan 8.280 nan 0.000 0.461 197 E N 1.569 121.925 120.200 0.259 0.000 2.072 197 E HA 0.079 4.431 4.350 0.003 0.000 0.191 197 E C 0.065 176.772 176.600 0.178 0.000 0.985 197 E CA 1.102 57.615 56.400 0.188 0.000 0.801 197 E CB 0.196 29.962 29.700 0.110 0.000 0.750 197 E HN 0.534 nan 8.360 nan 0.000 0.452 198 A N 0.200 123.032 122.820 0.019 0.000 2.454 198 A HA 0.412 4.734 4.320 0.003 0.000 0.302 198 A C -2.235 175.078 177.584 -0.451 0.000 1.079 198 A CA -1.475 50.485 52.037 -0.129 0.000 0.731 198 A CB 1.071 20.060 19.000 -0.018 0.000 1.299 198 A HN -0.207 nan 8.150 nan 0.000 0.413 199 P HA -0.107 nan 4.420 nan 0.000 0.215 199 P C 1.660 179.002 177.300 0.071 0.000 1.157 199 P CA 2.204 65.124 63.100 -0.300 0.000 0.868 199 P CB 0.111 31.791 31.700 -0.032 0.000 0.788 200 G N -0.089 108.776 108.800 0.108 0.000 2.450 200 G HA2 -0.247 3.715 3.960 0.003 0.000 0.220 200 G HA3 -0.247 3.715 3.960 0.003 0.000 0.220 200 G C 1.151 176.016 174.900 -0.059 0.000 1.130 200 G CA 0.796 45.931 45.100 0.058 0.000 0.760 200 G HN 0.181 nan 8.290 nan 0.000 0.557 201 D N 0.928 121.288 120.400 -0.068 0.000 2.221 201 D HA -0.038 4.604 4.640 0.003 0.000 0.204 201 D C 2.575 178.734 176.300 -0.236 0.000 0.982 201 D CA 1.153 55.128 54.000 -0.043 0.000 0.857 201 D CB -0.174 40.690 40.800 0.106 0.000 0.934 201 D HN 0.377 nan 8.370 nan 0.000 0.475 202 A N -0.619 121.892 122.820 -0.514 0.000 2.218 202 A HA -0.033 4.289 4.320 0.003 0.000 0.209 202 A C 1.817 179.145 177.584 -0.427 0.000 1.168 202 A CA -0.046 51.406 52.037 -0.975 0.000 0.804 202 A CB -0.493 17.929 19.000 -0.964 0.000 0.834 202 A HN 0.215 nan 8.150 nan 0.000 0.482 203 Y N 1.121 121.151 120.300 -0.450 0.000 2.053 203 Y HA -0.285 4.267 4.550 0.003 0.000 0.277 203 Y C 2.269 177.904 175.900 -0.441 0.000 1.159 203 Y CA 2.557 60.249 58.100 -0.679 0.000 1.125 203 Y CB -0.155 37.754 38.460 -0.917 0.000 0.969 203 Y HN 0.460 nan 8.280 nan 0.000 0.492 204 E N -0.394 119.728 120.200 -0.131 0.000 2.051 204 E HA -0.222 4.130 4.350 0.003 0.000 0.192 204 E C 1.819 178.331 176.600 -0.146 0.000 0.991 204 E CA 1.329 57.665 56.400 -0.108 0.000 0.799 204 E CB -0.178 29.516 29.700 -0.010 0.000 0.748 204 E HN 0.549 nan 8.360 nan 0.000 0.449 205 D N -0.089 120.250 120.400 -0.101 0.000 2.144 205 D HA -0.104 4.538 4.640 0.003 0.000 0.199 205 D C 1.931 178.204 176.300 -0.045 0.000 0.984 205 D CA 1.178 55.165 54.000 -0.021 0.000 0.834 205 D CB -0.351 40.510 40.800 0.101 0.000 0.955 205 D HN 0.101 nan 8.370 nan 0.000 0.465 206 T N 0.404 114.876 114.554 -0.136 0.000 2.737 206 T HA -0.069 4.283 4.350 0.003 0.000 0.265 206 T C 2.271 176.883 174.700 -0.148 0.000 1.038 206 T CA 0.587 62.641 62.100 -0.076 0.000 1.144 206 T CB -0.302 68.547 68.868 -0.032 0.000 0.866 206 T HN -0.034 nan 8.240 nan 0.000 0.434 207 V N 1.727 121.431 119.914 -0.349 0.000 2.392 207 V HA -0.204 3.918 4.120 0.003 0.000 0.249 207 V C 2.494 178.487 176.094 -0.169 0.000 1.059 207 V CA 1.667 63.770 62.300 -0.329 0.000 1.051 207 V CB -0.561 30.979 31.823 -0.472 0.000 0.658 207 V HN 0.454 nan 8.190 nan 0.000 0.455 208 K N -0.073 120.260 120.400 -0.112 0.000 2.063 208 K HA -0.174 4.149 4.320 0.003 0.000 0.208 208 K C 2.003 178.599 176.600 -0.006 0.000 1.048 208 K CA 1.787 58.047 56.287 -0.044 0.000 0.928 208 K CB -0.160 32.331 32.500 -0.016 0.000 0.713 208 K HN 0.366 nan 8.250 nan 0.000 0.442 209 V N 1.256 121.189 119.914 0.032 0.000 2.358 209 V HA -0.249 3.873 4.120 0.003 0.000 0.246 209 V C 2.329 178.477 176.094 0.090 0.000 1.047 209 V CA 1.818 64.191 62.300 0.122 0.000 1.035 209 V CB -0.399 31.562 31.823 0.229 0.000 0.658 209 V HN 0.374 nan 8.190 nan 0.000 0.452 210 M N -0.470 119.067 119.600 -0.105 0.000 2.149 210 M HA -0.200 4.282 4.480 0.003 0.000 0.261 210 M C 2.345 178.506 176.300 -0.232 0.000 1.064 210 M CA 1.885 56.918 55.300 -0.446 0.000 1.102 210 M CB -0.444 31.881 32.600 -0.458 0.000 1.369 210 M HN 0.183 nan 8.290 nan 0.000 0.408 211 R N -0.410 120.022 120.500 -0.113 0.000 2.235 211 R HA -0.056 4.286 4.340 0.003 0.000 0.213 211 R C 2.159 178.452 176.300 -0.012 0.000 1.059 211 R CA 1.594 57.657 56.100 -0.061 0.000 0.997 211 R CB -0.566 29.705 30.300 -0.049 0.000 0.884 211 R HN 0.514 nan 8.270 nan 0.000 0.462 212 T N -1.270 113.298 114.554 0.022 0.000 3.072 212 T HA 0.016 4.368 4.350 0.003 0.000 0.266 212 T C 1.115 175.865 174.700 0.083 0.000 1.127 212 T CA 0.335 62.469 62.100 0.057 0.000 1.107 212 T CB -0.244 68.675 68.868 0.086 0.000 0.910 212 T HN 0.290 nan 8.240 nan 0.000 0.513 213 L N 0.176 121.454 121.223 0.091 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.415 176.589 176.870 0.223 0.000 1.168 213 L CA 0.658 55.581 54.840 0.138 0.000 0.972 213 L CB -2.816 39.289 42.059 0.076 0.000 2.005 213 L HN 0.385 nan 8.230 nan 0.000 0.935 214 T N 0.505 115.224 114.554 0.275 0.000 2.912 214 T HA 0.432 4.785 4.350 0.003 0.000 0.326 214 T C -2.194 172.590 174.700 0.140 0.000 1.080 214 T CA -1.068 61.137 62.100 0.175 0.000 1.000 214 T CB 1.803 70.733 68.868 0.103 0.000 1.008 214 T HN -0.050 nan 8.240 nan 0.000 0.473 215 P HA 0.126 nan 4.420 nan 0.000 0.271 215 P C 1.148 178.330 177.300 -0.197 0.000 1.218 215 P CA -0.228 62.542 63.100 -0.549 0.000 0.780 215 P CB 0.712 32.066 31.700 -0.578 0.000 0.901 216 T N -1.194 113.298 114.554 -0.104 0.000 2.985 216 T HA -0.018 4.334 4.350 0.003 0.000 0.266 216 T C 0.248 174.841 174.700 -0.179 0.000 1.076 216 T CA 0.978 63.096 62.100 0.030 0.000 1.135 216 T CB -0.549 68.508 68.868 0.314 0.000 0.890 216 T HN 0.505 nan 8.240 nan 0.000 0.480 217 H N -0.820 118.183 119.070 -0.113 0.000 2.894 217 H HA 0.703 5.261 4.556 0.003 0.000 0.367 217 H C -1.493 173.745 175.328 -0.150 0.000 1.144 217 H CA -0.861 55.132 56.048 -0.092 0.000 1.180 217 H CB 2.249 32.004 29.762 -0.012 0.000 1.758 217 H HN 0.024 nan 8.280 nan 0.000 0.541 218 V N 3.370 123.235 119.914 -0.082 0.000 2.482 218 V HA 0.548 4.670 4.120 0.003 0.000 0.295 218 V C -0.568 175.369 176.094 -0.262 0.000 1.026 218 V CA -0.767 61.422 62.300 -0.185 0.000 0.856 218 V CB 1.424 33.125 31.823 -0.204 0.000 1.001 218 V HN 0.682 nan 8.190 nan 0.000 0.424 219 V N 1.380 121.137 119.914 -0.261 0.000 3.078 219 V HA 0.776 4.899 4.120 0.003 0.000 0.311 219 V C -1.292 174.678 176.094 -0.206 0.000 1.138 219 V CA -0.829 61.302 62.300 -0.281 0.000 1.007 219 V CB 2.450 34.234 31.823 -0.066 0.000 1.045 219 V HN 0.429 nan 8.190 nan 0.000 0.432 220 F N 1.435 121.301 119.950 -0.139 0.000 2.421 220 F HA 0.579 5.108 4.527 0.003 0.000 0.337 220 F C 1.256 176.951 175.800 -0.175 0.000 1.105 220 F CA -0.747 57.141 58.000 -0.187 0.000 1.049 220 F CB 0.647 39.540 39.000 -0.179 0.000 1.139 220 F HN 0.940 nan 8.300 nan 0.000 0.479 221 N N 1.417 120.106 118.700 -0.018 0.000 2.725 221 N HA -0.236 4.506 4.740 0.003 0.000 0.249 221 N C 0.995 176.497 175.510 -0.012 0.000 1.103 221 N CA 0.614 53.624 53.050 -0.067 0.000 0.707 221 N CB -0.704 37.732 38.487 -0.085 0.000 1.043 221 N HN 1.176 nan 8.380 nan 0.000 0.553 222 G N -2.059 106.749 108.800 0.014 0.000 2.176 222 G HA2 -0.029 3.933 3.960 0.003 0.000 0.253 222 G HA3 -0.029 3.933 3.960 0.003 0.000 0.253 222 G C -0.031 174.947 174.900 0.130 0.000 0.979 222 G CA 0.666 45.828 45.100 0.103 0.000 0.641 222 G HN 1.333 nan 8.290 nan 0.000 0.530 223 A N -1.424 121.428 122.820 0.054 0.000 2.599 223 A HA 0.752 5.074 4.320 0.003 0.000 0.294 223 A C -0.184 177.385 177.584 -0.024 0.000 1.055 223 A CA 0.084 52.130 52.037 0.015 0.000 0.683 223 A CB 0.986 19.973 19.000 -0.021 0.000 1.278 223 A HN 1.469 nan 8.150 nan 0.000 0.412 224 V N 1.515 121.413 119.914 -0.027 0.000 2.617 224 V HA 0.380 4.502 4.120 0.003 0.000 0.304 224 V C 1.707 177.760 176.094 -0.067 0.000 1.040 224 V CA 1.986 64.251 62.300 -0.060 0.000 1.149 224 V CB 0.363 32.171 31.823 -0.026 0.000 0.914 224 V HN 2.491 nan 8.190 nan 0.000 0.487 225 G N 3.900 112.639 108.800 -0.101 0.000 2.155 225 G HA2 -0.261 3.701 3.960 0.003 0.000 0.257 225 G HA3 -0.261 3.701 3.960 0.003 0.000 0.257 225 G C 0.987 175.838 174.900 -0.080 0.000 0.983 225 G CA 0.541 45.582 45.100 -0.099 0.000 0.676 225 G HN 1.418 nan 8.290 nan 0.000 0.528 226 A N -0.639 122.144 122.820 -0.061 0.000 2.019 226 A HA 0.316 4.638 4.320 0.003 0.000 0.219 226 A C 1.885 179.429 177.584 -0.067 0.000 1.164 226 A CA 1.609 53.618 52.037 -0.047 0.000 0.644 226 A CB -0.115 18.868 19.000 -0.029 0.000 0.805 226 A HN 0.952 nan 8.150 nan 0.000 0.449 227 L N 0.711 121.883 121.223 -0.086 0.000 3.062 227 L HA 0.202 4.544 4.340 0.003 0.000 0.255 227 L C 0.382 177.149 176.870 -0.173 0.000 1.274 227 L CA -0.041 54.712 54.840 -0.145 0.000 1.047 227 L CB -0.036 41.916 42.059 -0.177 0.000 1.402 227 L HN 0.424 nan 8.230 nan 0.000 0.550 228 T N -4.281 110.174 114.554 -0.165 0.000 2.910 228 T HA 0.805 5.157 4.350 0.003 0.000 0.287 228 T C 0.762 175.451 174.700 -0.018 0.000 1.050 228 T CA 0.071 62.039 62.100 -0.219 0.000 1.011 228 T CB 2.534 71.142 68.868 -0.434 0.000 1.195 228 T HN 0.276 nan 8.240 nan 0.000 0.540 229 G N 1.285 110.168 108.800 0.139 0.000 2.591 229 G HA2 -0.301 3.661 3.960 0.003 0.000 0.298 229 G HA3 -0.301 3.661 3.960 0.003 0.000 0.298 229 G C 0.448 175.395 174.900 0.079 0.000 1.195 229 G CA 0.593 45.765 45.100 0.120 0.000 0.989 229 G HN 0.834 nan 8.290 nan 0.000 0.551 230 D N 1.289 121.719 120.400 0.050 0.000 2.371 230 D HA 0.036 4.678 4.640 0.003 0.000 0.221 230 D C 1.754 178.077 176.300 0.038 0.000 0.986 230 D CA 1.026 55.052 54.000 0.044 0.000 0.899 230 D CB 0.069 40.892 40.800 0.038 0.000 0.902 230 D HN 0.519 nan 8.370 nan 0.000 0.530 231 K N 0.385 120.796 120.400 0.018 0.000 2.514 231 K HA 0.319 4.641 4.320 0.003 0.000 0.207 231 K C 0.225 176.781 176.600 -0.073 0.000 1.035 231 K CA -0.320 55.965 56.287 -0.002 0.000 1.113 231 K CB 1.490 33.986 32.500 -0.007 0.000 0.846 231 K HN -0.079 nan 8.250 nan 0.000 0.491 232 A N 1.272 124.062 122.820 -0.050 0.000 2.483 232 A HA 0.210 4.532 4.320 0.003 0.000 0.238 232 A C 0.336 177.764 177.584 -0.260 0.000 1.070 232 A CA -0.045 51.923 52.037 -0.116 0.000 0.770 232 A CB 0.104 19.122 19.000 0.029 0.000 1.008 232 A HN 0.254 nan 8.150 nan 0.000 0.497 233 M N 1.112 120.350 119.600 -0.603 0.000 2.198 233 M HA 0.349 4.831 4.480 0.003 0.000 0.315 233 M C 0.752 176.827 176.300 -0.375 0.000 1.134 233 M CA 0.368 55.141 55.300 -0.880 0.000 1.171 233 M CB 0.849 32.235 32.600 -2.023 0.000 1.413 233 M HN 0.872 nan 8.290 nan 0.000 0.467 234 T N -0.953 113.589 114.554 -0.019 0.000 2.916 234 T HA 0.939 5.291 4.350 0.003 0.000 0.292 234 T C -0.874 173.946 174.700 0.200 0.000 1.055 234 T CA -0.865 61.313 62.100 0.130 0.000 1.009 234 T CB 2.045 70.992 68.868 0.132 0.000 1.118 234 T HN 0.884 nan 8.240 nan 0.000 0.497 235 A N 0.513 123.328 122.820 -0.008 0.000 2.557 235 A HA 0.987 5.309 4.320 0.003 0.000 0.292 235 A C -1.237 176.260 177.584 -0.146 0.000 1.139 235 A CA -0.702 51.255 52.037 -0.132 0.000 0.665 235 A CB 0.849 19.538 19.000 -0.518 0.000 1.285 235 A HN 1.802 nan 8.150 nan 0.000 0.433 236 A N -0.439 122.322 122.820 -0.097 0.000 2.413 236 A HA 0.696 5.018 4.320 0.003 0.000 0.307 236 A C -0.415 177.172 177.584 0.007 0.000 1.087 236 A CA -0.505 51.513 52.037 -0.030 0.000 0.750 236 A CB 0.995 20.003 19.000 0.013 0.000 1.296 236 A HN 1.663 nan 8.150 nan 0.000 0.423 237 V N 1.506 121.450 119.914 0.050 0.000 2.644 237 V HA 0.340 4.462 4.120 0.003 0.000 0.305 237 V C 1.640 177.767 176.094 0.054 0.000 1.053 237 V CA 2.248 64.598 62.300 0.082 0.000 1.186 237 V CB 0.170 32.039 31.823 0.077 0.000 0.895 237 V HN 2.164 nan 8.190 nan 0.000 0.490 238 G N 3.453 112.280 108.800 0.045 0.000 2.217 238 G HA2 -0.241 3.721 3.960 0.003 0.000 0.246 238 G HA3 -0.241 3.721 3.960 0.003 0.000 0.246 238 G C 0.187 175.100 174.900 0.023 0.000 0.990 238 G CA 0.289 45.400 45.100 0.019 0.000 0.627 238 G HN 0.748 nan 8.290 nan 0.000 0.522 239 E N 0.958 121.188 120.200 0.050 0.000 2.331 239 E HA 0.519 4.871 4.350 0.003 0.000 0.272 239 E C 0.084 176.704 176.600 0.033 0.000 1.036 239 E CA -0.485 55.946 56.400 0.051 0.000 0.864 239 E CB 0.374 30.112 29.700 0.062 0.000 1.035 239 E HN 0.316 nan 8.360 nan 0.000 0.408 240 K N 2.612 122.995 120.400 -0.027 0.000 2.240 240 K HA 0.374 4.696 4.320 0.003 0.000 0.271 240 K C -1.207 175.257 176.600 -0.226 0.000 1.018 240 K CA -0.651 55.511 56.287 -0.209 0.000 0.874 240 K CB 1.767 34.173 32.500 -0.156 0.000 1.098 240 K HN 0.184 nan 8.250 nan 0.000 0.458 241 V N 4.220 123.946 119.914 -0.313 0.000 2.588 241 V HA 0.311 4.433 4.120 0.003 0.000 0.304 241 V C -0.891 175.043 176.094 -0.268 0.000 1.042 241 V CA -1.039 61.184 62.300 -0.129 0.000 0.877 241 V CB 1.688 33.621 31.823 0.183 0.000 0.996 241 V HN 0.566 nan 8.190 nan 0.000 0.425 242 L N 6.096 127.167 121.223 -0.254 0.000 2.282 242 L HA 0.624 4.966 4.340 0.003 0.000 0.288 242 L C -0.528 176.315 176.870 -0.046 0.000 1.033 242 L CA 0.224 54.947 54.840 -0.194 0.000 0.807 242 L CB 1.032 42.788 42.059 -0.505 0.000 1.209 242 L HN 0.545 nan 8.230 nan 0.000 0.423 243 I N 6.050 126.672 120.570 0.086 0.000 2.359 243 I HA 0.308 4.480 4.170 0.003 0.000 0.284 243 I C -0.634 175.608 176.117 0.208 0.000 1.018 243 I CA -0.768 60.620 61.300 0.147 0.000 1.173 243 I CB 1.521 39.598 38.000 0.129 0.000 1.326 243 I HN 0.215 nan 8.210 nan 0.000 0.462 244 V N 5.747 125.772 119.914 0.184 0.000 2.465 244 V HA 0.252 4.374 4.120 0.003 0.000 0.279 244 V C -0.401 175.897 176.094 0.340 0.000 1.045 244 V CA -0.354 62.090 62.300 0.239 0.000 0.938 244 V CB 1.170 33.080 31.823 0.144 0.000 0.986 244 V HN 0.639 nan 8.190 nan 0.000 0.467 245 H N 2.630 121.853 119.070 0.255 0.000 2.667 245 H HA 0.671 5.229 4.556 0.003 0.000 0.353 245 H C -0.287 175.153 175.328 0.186 0.000 1.072 245 H CA -0.189 55.983 56.048 0.207 0.000 1.214 245 H CB 1.641 31.549 29.762 0.243 0.000 1.600 245 H HN 0.798 nan 8.280 nan 0.000 0.527 246 S N 4.503 120.386 115.700 0.306 0.000 2.599 246 S HA 0.473 4.945 4.470 0.003 0.000 0.287 246 S C -1.225 173.479 174.600 0.173 0.000 1.105 246 S CA -0.952 57.390 58.200 0.236 0.000 0.899 246 S CB 2.472 65.797 63.200 0.209 0.000 1.100 246 S HN 0.612 nan 8.310 nan 0.000 0.482 247 Q N 0.522 120.381 119.800 0.097 0.000 2.309 247 Q HA 0.511 4.854 4.340 0.003 0.000 0.254 247 Q C 0.048 176.047 176.000 -0.002 0.000 0.938 247 Q CA -0.340 55.486 55.803 0.038 0.000 0.789 247 Q CB 1.723 30.484 28.738 0.038 0.000 1.313 247 Q HN 0.975 nan 8.270 nan 0.000 0.438 248 A N 3.187 125.983 122.820 -0.040 0.000 2.123 248 A HA -0.026 4.296 4.320 0.003 0.000 0.214 248 A C 1.186 178.717 177.584 -0.087 0.000 1.152 248 A CA 1.515 53.506 52.037 -0.077 0.000 0.728 248 A CB 0.157 19.077 19.000 -0.133 0.000 0.814 248 A HN 0.631 nan 8.150 nan 0.000 0.464 249 N N -1.743 116.927 118.700 -0.051 0.000 2.266 249 N HA 0.140 4.882 4.740 0.003 0.000 0.217 249 N C 0.144 175.662 175.510 0.012 0.000 1.211 249 N CA 0.007 53.040 53.050 -0.027 0.000 0.881 249 N CB 0.522 39.002 38.487 -0.012 0.000 1.153 249 N HN 0.335 nan 8.380 nan 0.000 0.489 250 R N 0.189 120.695 120.500 0.009 0.000 2.626 250 R HA 0.241 4.583 4.340 0.003 0.000 0.274 250 R C -1.514 174.772 176.300 -0.023 0.000 1.031 250 R CA -0.628 55.485 56.100 0.021 0.000 0.898 250 R CB 0.902 31.233 30.300 0.053 0.000 1.222 250 R HN 0.010 nan 8.270 nan 0.000 0.455 251 D N 1.282 121.666 120.400 -0.026 0.000 2.449 251 D HA 0.090 4.732 4.640 0.003 0.000 0.236 251 D C -0.156 176.052 176.300 -0.153 0.000 1.149 251 D CA 0.876 54.788 54.000 -0.147 0.000 0.878 251 D CB 1.360 42.172 40.800 0.021 0.000 1.198 251 D HN 0.433 nan 8.370 nan 0.000 0.446 252 T N -0.355 114.006 114.554 -0.322 0.000 2.864 252 T HA 0.586 4.938 4.350 0.003 0.000 0.299 252 T C -1.425 173.089 174.700 -0.310 0.000 1.166 252 T CA -1.000 60.964 62.100 -0.227 0.000 1.007 252 T CB 1.045 69.822 68.868 -0.151 0.000 1.219 252 T HN 0.516 nan 8.240 nan 0.000 0.506 253 R N 1.990 122.366 120.500 -0.206 0.000 2.629 253 R HA 0.404 4.746 4.340 0.003 0.000 0.275 253 R C -3.219 172.840 176.300 -0.401 0.000 1.719 253 R CA -1.763 54.232 56.100 -0.174 0.000 1.472 253 R CB 0.740 31.081 30.300 0.068 0.000 1.237 253 R HN 0.311 nan 8.270 nan 0.000 0.589 254 P HA 0.049 nan 4.420 nan 0.000 0.269 254 P C -1.103 175.431 177.300 -1.276 0.000 1.209 254 P CA 0.104 62.555 63.100 -1.082 0.000 0.776 254 P CB 0.466 31.435 31.700 -1.218 0.000 0.876 255 H N 1.241 119.695 119.070 -1.026 0.000 3.026 255 H HA 0.491 5.049 4.556 0.004 0.000 0.352 255 H C -1.717 173.422 175.328 -0.314 0.000 1.090 255 H CA -0.894 54.764 56.048 -0.650 0.000 1.268 255 H CB 0.764 30.406 29.762 -0.199 0.000 1.816 255 H HN 0.178 nan 8.280 nan 0.000 0.518 256 L N 6.818 127.849 121.223 -0.320 0.000 2.259 256 L HA 0.403 4.745 4.340 0.003 0.000 0.288 256 L C -0.926 175.961 176.870 0.028 0.000 1.051 256 L CA -0.142 54.738 54.840 0.066 0.000 0.824 256 L CB -0.071 41.997 42.059 0.015 0.000 1.206 256 L HN 0.626 nan 8.230 nan 0.000 0.429 257 I N 6.579 127.381 120.570 0.386 0.000 2.494 257 I HA 0.275 4.447 4.170 0.003 0.000 0.289 257 I C 1.379 177.651 176.117 0.260 0.000 1.106 257 I CA 0.911 62.450 61.300 0.399 0.000 1.369 257 I CB 0.074 38.288 38.000 0.356 0.000 1.410 257 I HN 0.912 nan 8.210 nan 0.000 0.523 258 G N 4.061 112.941 108.800 0.134 0.000 2.213 258 G HA2 -0.149 3.813 3.960 0.003 0.000 0.226 258 G HA3 -0.149 3.813 3.960 0.003 0.000 0.226 258 G C 0.286 175.267 174.900 0.135 0.000 0.992 258 G CA -0.265 44.856 45.100 0.036 0.000 0.632 258 G HN 0.942 nan 8.290 nan 0.000 0.511 259 G N -1.312 107.478 108.800 -0.017 0.000 3.262 259 G HA2 0.763 4.725 3.960 0.003 0.000 0.229 259 G HA3 0.763 4.725 3.960 0.003 0.000 0.229 259 G C -0.917 173.399 174.900 -0.975 0.000 1.280 259 G CA -0.238 44.613 45.100 -0.414 0.000 0.951 259 G HN 0.595 nan 8.290 nan 0.000 0.589 260 H N -2.560 115.975 119.070 -0.892 0.000 2.966 260 H HA 0.550 5.108 4.556 0.003 0.000 0.330 260 H C -0.056 174.976 175.328 -0.494 0.000 1.292 260 H CA -0.188 55.594 56.048 -0.443 0.000 1.127 260 H CB 1.843 31.502 29.762 -0.171 0.000 1.863 260 H HN 0.783 nan 8.280 nan 0.000 0.543 261 G N 0.311 109.040 108.800 -0.118 0.000 2.475 261 G HA2 0.121 4.083 3.960 0.003 0.000 0.322 261 G HA3 0.121 4.083 3.960 0.003 0.000 0.322 261 G C -0.177 174.589 174.900 -0.223 0.000 1.044 261 G CA -0.372 44.462 45.100 -0.445 0.000 1.047 261 G HN 0.586 nan 8.290 nan 0.000 0.436 262 D N 1.231 121.619 120.400 -0.019 0.000 2.097 262 D HA -0.065 4.577 4.640 0.003 0.000 0.195 262 D C -0.078 175.864 176.300 -0.596 0.000 0.989 262 D CA 1.574 55.460 54.000 -0.190 0.000 0.827 262 D CB 0.099 40.893 40.800 -0.010 0.000 0.966 262 D HN 0.498 nan 8.370 nan 0.000 0.456 263 Y N -0.854 119.340 120.300 -0.178 0.000 2.361 263 Y HA 0.476 5.028 4.550 0.003 0.000 0.337 263 Y C -0.395 175.171 175.900 -0.556 0.000 0.965 263 Y CA -0.950 56.885 58.100 -0.441 0.000 1.091 263 Y CB 2.279 40.368 38.460 -0.618 0.000 1.182 263 Y HN -0.415 nan 8.280 nan 0.000 0.450 264 V N 2.600 122.212 119.914 -0.504 0.000 2.443 264 V HA 0.204 4.326 4.120 0.003 0.000 0.293 264 V C -0.942 174.937 176.094 -0.358 0.000 1.021 264 V CA -1.187 60.832 62.300 -0.468 0.000 0.848 264 V CB 1.395 32.832 31.823 -0.643 0.000 0.998 264 V HN 0.785 nan 8.190 nan 0.000 0.424 265 W N 4.049 125.357 121.300 0.013 0.000 2.081 265 W HA 0.313 4.974 4.660 0.003 0.000 0.433 265 W C 1.137 177.659 176.519 0.006 0.000 0.876 265 W CA -0.191 57.183 57.345 0.049 0.000 1.631 265 W CB 0.397 29.938 29.460 0.135 0.000 1.757 265 W HN 0.829 nan 8.180 nan 0.000 0.298 266 A N 1.863 124.763 122.820 0.134 0.000 1.972 266 A HA -0.207 4.115 4.320 0.003 0.000 0.219 266 A C 2.132 179.802 177.584 0.143 0.000 1.169 266 A CA 2.281 54.414 52.037 0.161 0.000 0.635 266 A CB -0.641 18.467 19.000 0.179 0.000 0.810 266 A HN 0.480 nan 8.150 nan 0.000 0.446 267 T N -4.355 110.266 114.554 0.111 0.000 3.118 267 T HA 0.346 4.698 4.350 0.003 0.000 0.260 267 T C 1.487 176.160 174.700 -0.046 0.000 1.139 267 T CA 1.174 63.302 62.100 0.047 0.000 1.085 267 T CB -0.179 68.714 68.868 0.041 0.000 0.934 267 T HN 1.719 nan 8.240 nan 0.000 0.518 268 G N 1.311 110.097 108.800 -0.023 0.000 2.179 268 G HA2 -0.213 3.749 3.960 0.003 0.000 0.260 268 G HA3 -0.213 3.749 3.960 0.003 0.000 0.260 268 G C -0.082 174.485 174.900 -0.554 0.000 0.977 268 G CA 0.153 45.122 45.100 -0.218 0.000 0.641 268 G HN 0.625 nan 8.290 nan 0.000 0.533 269 K N -0.035 120.157 120.400 -0.347 0.000 2.274 269 K HA 0.580 4.902 4.320 0.003 0.000 0.262 269 K C 0.607 177.104 176.600 -0.171 0.000 0.961 269 K CA -1.126 54.913 56.287 -0.413 0.000 0.833 269 K CB 0.914 33.290 32.500 -0.208 0.000 1.102 269 K HN 0.132 nan 8.250 nan 0.000 0.436 270 F N 0.637 120.521 119.950 -0.111 0.000 2.558 270 F HA -0.070 4.460 4.527 0.004 0.000 0.298 270 F C 1.436 177.285 175.800 0.081 0.000 1.119 270 F CA 0.193 58.097 58.000 -0.159 0.000 1.451 270 F CB 0.178 38.986 39.000 -0.319 0.000 1.091 270 F HN 0.424 nan 8.300 nan 0.000 0.563 271 N N -0.339 118.492 118.700 0.219 0.000 2.494 271 N HA -0.025 4.717 4.740 0.003 0.000 0.182 271 N C 0.179 175.792 175.510 0.172 0.000 1.076 271 N CA 0.583 53.740 53.050 0.178 0.000 0.908 271 N CB -0.210 38.350 38.487 0.122 0.000 0.967 271 N HN -0.006 nan 8.380 nan 0.000 0.449 272 T N 3.198 117.872 114.554 0.199 0.000 2.743 272 T HA 0.296 4.648 4.350 0.003 0.000 0.293 272 T C -2.475 172.378 174.700 0.254 0.000 0.945 272 T CA -1.303 60.905 62.100 0.180 0.000 1.030 272 T CB 1.770 70.722 68.868 0.141 0.000 0.912 272 T HN -0.031 nan 8.240 nan 0.000 0.483 273 P HA 0.147 nan 4.420 nan 0.000 0.266 273 P C -2.368 174.935 177.300 0.006 0.000 1.195 273 P CA -1.167 62.007 63.100 0.124 0.000 0.768 273 P CB -0.321 31.417 31.700 0.063 0.000 0.838 274 P HA 0.108 nan 4.420 nan 0.000 0.275 274 P C -0.487 176.651 177.300 -0.271 0.000 1.227 274 P CA 0.031 62.812 63.100 -0.532 0.000 0.781 274 P CB 0.665 31.664 31.700 -1.169 0.000 0.906 275 D N 0.432 120.693 120.400 -0.230 0.000 2.368 275 D HA 0.222 4.864 4.640 0.003 0.000 0.240 275 D C 0.258 176.414 176.300 -0.240 0.000 1.169 275 D CA 0.189 54.088 54.000 -0.168 0.000 0.906 275 D CB 0.724 41.462 40.800 -0.103 0.000 1.187 275 D HN 0.185 nan 8.370 nan 0.000 0.435 276 V N -2.454 117.331 119.914 -0.215 0.000 2.914 276 V HA 0.442 4.564 4.120 0.003 0.000 0.314 276 V C -0.424 175.525 176.094 -0.241 0.000 1.084 276 V CA -0.979 61.134 62.300 -0.312 0.000 0.963 276 V CB 2.103 33.719 31.823 -0.345 0.000 1.025 276 V HN 0.511 nan 8.190 nan 0.000 0.432 277 D N 0.214 120.447 120.400 -0.279 0.000 2.870 277 D HA -0.134 4.508 4.640 0.003 0.000 0.228 277 D C 0.187 176.431 176.300 -0.093 0.000 1.147 277 D CA 1.002 54.875 54.000 -0.212 0.000 0.757 277 D CB -0.659 40.016 40.800 -0.208 0.000 1.091 277 D HN 0.803 nan 8.370 nan 0.000 0.429 278 Q N 0.177 119.948 119.800 -0.049 0.000 2.314 278 Q HA 0.125 4.467 4.340 0.003 0.000 0.258 278 Q C 1.780 177.938 176.000 0.263 0.000 0.954 278 Q CA 0.214 56.076 55.803 0.099 0.000 0.890 278 Q CB 1.017 29.810 28.738 0.092 0.000 1.210 278 Q HN 0.589 nan 8.270 nan 0.000 0.410 279 E N 0.927 121.282 120.200 0.259 0.000 2.057 279 E HA 0.023 4.376 4.350 0.003 0.000 0.190 279 E C -0.303 176.409 176.600 0.187 0.000 0.969 279 E CA 0.606 57.139 56.400 0.221 0.000 0.812 279 E CB 0.343 30.169 29.700 0.210 0.000 0.777 279 E HN 0.357 nan 8.360 nan 0.000 0.455 280 T N 1.078 115.778 114.554 0.243 0.000 2.991 280 T HA 0.392 4.744 4.350 0.003 0.000 0.303 280 T C -1.475 173.358 174.700 0.221 0.000 1.015 280 T CA -0.869 61.276 62.100 0.075 0.000 1.007 280 T CB 0.843 69.715 68.868 0.007 0.000 1.034 280 T HN 0.362 nan 8.240 nan 0.000 0.446 281 W N 2.207 123.538 121.300 0.051 0.000 2.703 281 W HA 0.878 5.540 4.660 0.003 0.000 0.359 281 W C -1.245 175.355 176.519 0.135 0.000 1.168 281 W CA -1.468 55.923 57.345 0.078 0.000 1.177 281 W CB 0.658 30.148 29.460 0.051 0.000 1.434 281 W HN 0.509 nan 8.180 nan 0.000 0.618 282 F N 1.999 122.063 119.950 0.190 0.000 2.539 282 F HA 0.627 5.156 4.527 0.003 0.000 0.318 282 F C -1.194 174.663 175.800 0.095 0.000 1.135 282 F CA -1.709 56.328 58.000 0.062 0.000 0.915 282 F CB 0.986 40.015 39.000 0.048 0.000 1.176 282 F HN 0.253 nan 8.300 nan 0.000 0.440 283 I N 8.422 128.641 120.570 -0.586 0.000 2.410 283 I HA 0.361 4.533 4.170 0.003 0.000 0.286 283 I C -2.329 173.386 176.117 -0.670 0.000 1.009 283 I CA -2.108 58.955 61.300 -0.395 0.000 1.111 283 I CB 1.993 39.891 38.000 -0.171 0.000 1.262 283 I HN 0.376 nan 8.210 nan 0.000 0.443 284 P HA 0.119 nan 4.420 nan 0.000 0.277 284 P C 0.161 177.386 177.300 -0.125 0.000 1.240 284 P CA -0.155 62.782 63.100 -0.271 0.000 0.798 284 P CB 0.748 32.463 31.700 0.024 0.000 0.979 285 G N 0.437 109.197 108.800 -0.068 0.000 2.265 285 G HA2 0.276 4.238 3.960 0.003 0.000 0.240 285 G HA3 0.276 4.238 3.960 0.003 0.000 0.240 285 G C 1.007 175.928 174.900 0.035 0.000 1.270 285 G CA 0.400 45.493 45.100 -0.012 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.141 108.694 108.800 0.059 0.000 2.131 286 G HA2 0.294 4.256 3.960 0.003 0.000 0.223 286 G HA3 0.294 4.256 3.960 0.003 0.000 0.223 286 G C 0.290 175.328 174.900 0.230 0.000 0.990 286 G CA 0.643 45.851 45.100 0.181 0.000 0.671 286 G HN 2.125 nan 8.290 nan 0.000 0.521 287 A N -1.226 121.659 122.820 0.108 0.000 2.594 287 A HA 1.107 5.429 4.320 0.003 0.000 0.291 287 A C -0.103 177.510 177.584 0.049 0.000 1.105 287 A CA 0.262 52.353 52.037 0.091 0.000 0.694 287 A CB 1.248 20.275 19.000 0.045 0.000 1.291 287 A HN 2.076 nan 8.150 nan 0.000 0.410 288 A N -0.450 122.381 122.820 0.018 0.000 2.356 288 A HA 0.934 5.256 4.320 0.003 0.000 0.323 288 A C 0.188 177.785 177.584 0.021 0.000 1.119 288 A CA -0.066 51.993 52.037 0.037 0.000 0.790 288 A CB 1.465 20.468 19.000 0.005 0.000 1.273 288 A HN 2.180 nan 8.150 nan 0.000 0.452 289 G N -1.160 107.712 108.800 0.121 0.000 2.730 289 G HA2 0.820 4.782 3.960 0.003 0.000 0.289 289 G HA3 0.820 4.782 3.960 0.003 0.000 0.289 289 G C -0.906 174.136 174.900 0.237 0.000 1.341 289 G CA -0.096 45.100 45.100 0.160 0.000 0.932 289 G HN 1.793 nan 8.290 nan 0.000 0.481 290 A N -1.064 121.931 122.820 0.291 0.000 2.455 290 A HA 0.905 5.227 4.320 0.003 0.000 0.300 290 A C -0.437 177.358 177.584 0.352 0.000 1.040 290 A CA 0.018 52.267 52.037 0.354 0.000 0.697 290 A CB 1.561 20.791 19.000 0.384 0.000 1.265 290 A HN 2.118 nan 8.150 nan 0.000 0.407 291 A N 1.238 124.191 122.820 0.221 0.000 2.355 291 A HA 0.798 5.120 4.320 0.003 0.000 0.317 291 A C -1.311 176.391 177.584 0.197 0.000 1.094 291 A CA -0.403 51.622 52.037 -0.020 0.000 0.764 291 A CB 0.806 19.552 19.000 -0.424 0.000 1.230 291 A HN 1.428 nan 8.150 nan 0.000 0.448 292 F N 2.431 122.429 119.950 0.081 0.000 2.444 292 F HA 0.670 5.199 4.527 0.003 0.000 0.342 292 F C -1.251 174.644 175.800 0.160 0.000 1.121 292 F CA -0.538 57.573 58.000 0.185 0.000 0.997 292 F CB 1.336 40.515 39.000 0.299 0.000 1.130 292 F HN 0.591 nan 8.300 nan 0.000 0.454 293 Y N 3.629 123.793 120.300 -0.227 0.000 2.470 293 Y HA 0.462 5.014 4.550 0.004 0.000 0.341 293 Y C -0.989 174.712 175.900 -0.332 0.000 1.021 293 Y CA -1.118 56.834 58.100 -0.248 0.000 1.025 293 Y CB 1.984 40.163 38.460 -0.470 0.000 1.266 293 Y HN 0.522 nan 8.280 nan 0.000 0.448 294 T N 7.029 121.136 114.554 -0.744 0.000 2.743 294 T HA 0.363 4.716 4.350 0.003 0.000 0.292 294 T C -0.584 173.479 174.700 -1.062 0.000 0.972 294 T CA -0.225 61.498 62.100 -0.628 0.000 0.967 294 T CB -0.347 68.375 68.868 -0.243 0.000 0.926 294 T HN 0.365 nan 8.240 nan 0.000 0.459 295 F N 2.698 122.282 119.950 -0.610 0.000 2.538 295 F HA 0.129 4.658 4.527 0.003 0.000 0.371 295 F C 1.789 177.456 175.800 -0.222 0.000 1.087 295 F CA 0.169 57.930 58.000 -0.398 0.000 1.250 295 F CB 0.842 39.724 39.000 -0.197 0.000 1.110 295 F HN 0.482 nan 8.300 nan 0.000 0.570 296 Q N 1.321 121.158 119.800 0.061 0.000 2.280 296 Q HA 0.164 4.506 4.340 0.003 0.000 0.244 296 Q C -0.233 175.796 176.000 0.049 0.000 0.847 296 Q CA 0.370 56.189 55.803 0.027 0.000 0.945 296 Q CB 1.033 29.759 28.738 -0.020 0.000 1.115 296 Q HN 0.609 nan 8.270 nan 0.000 0.513 297 Q N 0.974 120.896 119.800 0.202 0.000 2.372 297 Q HA 0.468 4.810 4.340 0.003 0.000 0.273 297 Q C -2.468 173.751 176.000 0.365 0.000 1.078 297 Q CA -1.831 54.046 55.803 0.123 0.000 0.806 297 Q CB 2.851 31.562 28.738 -0.045 0.000 1.332 297 Q HN -0.006 nan 8.270 nan 0.000 0.435 298 P HA 0.542 nan 4.420 nan 0.000 0.278 298 P C -0.024 177.514 177.300 0.396 0.000 1.266 298 P CA 0.233 63.541 63.100 0.347 0.000 0.807 298 P CB 1.138 33.005 31.700 0.279 0.000 1.094 299 G N -0.376 108.608 108.800 0.307 0.000 2.343 299 G HA2 0.018 3.980 3.960 0.003 0.000 0.562 299 G HA3 0.018 3.980 3.960 0.003 0.000 0.562 299 G C -1.384 173.654 174.900 0.229 0.000 1.269 299 G CA -0.809 44.416 45.100 0.208 0.000 1.011 299 G HN 0.439 nan 8.290 nan 0.000 0.498 300 I N 0.849 121.485 120.570 0.110 0.000 2.395 300 I HA 0.473 4.645 4.170 0.003 0.000 0.289 300 I C -0.193 175.996 176.117 0.121 0.000 1.023 300 I CA -0.614 60.760 61.300 0.124 0.000 1.350 300 I CB 0.319 38.298 38.000 -0.035 0.000 1.409 300 I HN 0.400 nan 8.210 nan 0.000 0.507 301 Y N 3.622 124.041 120.300 0.199 0.000 2.487 301 Y HA 0.677 5.229 4.550 0.003 0.000 0.337 301 Y C 0.472 176.568 175.900 0.327 0.000 1.076 301 Y CA -0.998 57.270 58.100 0.280 0.000 1.115 301 Y CB 1.718 40.410 38.460 0.386 0.000 1.235 301 Y HN 0.628 nan 8.280 nan 0.000 0.468 302 A N 1.923 125.041 122.820 0.498 0.000 2.325 302 A HA 0.627 4.949 4.320 0.003 0.000 0.333 302 A C -2.109 175.818 177.584 0.572 0.000 1.155 302 A CA -0.598 51.776 52.037 0.560 0.000 0.814 302 A CB 0.527 19.825 19.000 0.498 0.000 1.206 302 A HN 0.703 nan 8.150 nan 0.000 0.482 303 Y N 2.417 122.962 120.300 0.409 0.000 2.326 303 Y HA 0.533 5.085 4.550 0.004 0.000 0.331 303 Y C -0.475 175.605 175.900 0.299 0.000 0.962 303 Y CA -0.697 57.605 58.100 0.338 0.000 1.167 303 Y CB 1.637 40.332 38.460 0.391 0.000 1.148 303 Y HN 0.866 nan 8.280 nan 0.000 0.463 304 V N 2.981 122.774 119.914 -0.202 0.000 3.102 304 V HA 0.569 4.691 4.120 0.003 0.000 0.312 304 V C -0.929 175.051 176.094 -0.190 0.000 1.135 304 V CA -1.201 61.026 62.300 -0.122 0.000 1.022 304 V CB 1.961 33.628 31.823 -0.260 0.000 1.056 304 V HN 0.826 nan 8.190 nan 0.000 0.436 305 N N 1.496 120.155 118.700 -0.068 0.000 2.442 305 N HA 0.114 4.856 4.740 0.003 0.000 0.265 305 N C 0.312 175.729 175.510 -0.154 0.000 1.138 305 N CA 0.120 53.102 53.050 -0.114 0.000 0.956 305 N CB 0.332 38.773 38.487 -0.078 0.000 1.067 305 N HN 0.961 nan 8.380 nan 0.000 0.474 306 H N 3.161 122.120 119.070 -0.184 0.000 2.592 306 H HA 0.057 4.615 4.556 0.003 0.000 0.291 306 H C -0.315 174.955 175.328 -0.097 0.000 1.052 306 H CA -0.029 55.926 56.048 -0.155 0.000 1.175 306 H CB -0.116 29.531 29.762 -0.192 0.000 1.378 306 H HN 0.528 nan 8.280 nan 0.000 0.576 307 N N 1.471 120.172 118.700 0.003 0.000 2.402 307 N HA -0.021 4.721 4.740 0.003 0.000 0.252 307 N C 1.048 176.506 175.510 -0.086 0.000 1.118 307 N CA -0.137 52.907 53.050 -0.009 0.000 0.945 307 N CB 0.481 38.962 38.487 -0.009 0.000 1.147 307 N HN 0.350 nan 8.380 nan 0.000 0.495 308 L N 3.890 125.068 121.223 -0.074 0.000 2.376 308 L HA -0.051 4.291 4.340 0.003 0.000 0.219 308 L C 1.882 178.762 176.870 0.015 0.000 1.133 308 L CA 0.622 55.431 54.840 -0.053 0.000 0.816 308 L CB -0.070 41.989 42.059 0.001 0.000 0.933 308 L HN 0.584 nan 8.230 nan 0.000 0.449 309 I N -0.325 120.236 120.570 -0.015 0.000 2.233 309 I HA -0.227 3.945 4.170 0.003 0.000 0.243 309 I C 2.359 178.433 176.117 -0.072 0.000 1.093 309 I CA 1.208 62.497 61.300 -0.018 0.000 1.380 309 I CB -0.267 37.721 38.000 -0.019 0.000 1.067 309 I HN 0.232 nan 8.210 nan 0.000 0.413 310 E N 1.185 121.321 120.200 -0.106 0.000 2.110 310 E HA -0.222 4.130 4.350 0.003 0.000 0.193 310 E C 2.341 178.783 176.600 -0.263 0.000 0.988 310 E CA 1.360 57.663 56.400 -0.161 0.000 0.804 310 E CB -0.207 29.408 29.700 -0.141 0.000 0.745 310 E HN 0.537 nan 8.360 nan 0.000 0.458 311 A N 0.466 123.084 122.820 -0.337 0.000 1.855 311 A HA -0.091 4.231 4.320 0.003 0.000 0.215 311 A C 1.689 178.870 177.584 -0.672 0.000 1.191 311 A CA 1.146 52.806 52.037 -0.629 0.000 0.613 311 A CB -0.398 18.071 19.000 -0.884 0.000 0.829 311 A HN 0.218 nan 8.150 nan 0.000 0.442 312 F N -1.442 118.425 119.950 -0.137 0.000 2.724 312 F HA 0.214 4.743 4.527 0.003 0.000 0.306 312 F C 2.168 177.912 175.800 -0.094 0.000 1.100 312 F CA 0.080 58.016 58.000 -0.106 0.000 1.255 312 F CB 0.626 39.572 39.000 -0.090 0.000 1.072 312 F HN 0.107 nan 8.300 nan 0.000 0.589 313 E N 0.074 120.290 120.200 0.027 0.000 2.244 313 E HA 0.204 4.556 4.350 0.003 0.000 0.196 313 E C 1.953 178.502 176.600 -0.086 0.000 0.939 313 E CA 0.634 57.022 56.400 -0.019 0.000 0.884 313 E CB 0.343 30.030 29.700 -0.022 0.000 0.850 313 E HN 0.371 nan 8.360 nan 0.000 0.481 314 L N -0.938 120.207 121.223 -0.132 0.000 2.590 314 L HA 0.315 4.657 4.340 0.003 0.000 0.227 314 L C 1.299 178.057 176.870 -0.185 0.000 1.099 314 L CA 0.628 55.364 54.840 -0.173 0.000 0.872 314 L CB 0.549 42.508 42.059 -0.166 0.000 1.088 314 L HN 0.237 nan 8.230 nan 0.000 0.479 315 G N 0.109 108.771 108.800 -0.230 0.000 2.227 315 G HA2 -0.157 3.805 3.960 0.003 0.000 0.168 315 G HA3 -0.157 3.805 3.960 0.003 0.000 0.168 315 G C 0.411 175.023 174.900 -0.481 0.000 1.006 315 G CA -0.151 44.790 45.100 -0.265 0.000 0.684 315 G HN 0.277 nan 8.290 nan 0.000 0.489 316 A N 0.295 122.747 122.820 -0.615 0.000 3.118 316 A HA 0.847 5.169 4.320 0.003 0.000 0.256 316 A C 0.664 177.663 177.584 -0.976 0.000 1.667 316 A CA 1.067 52.446 52.037 -1.097 0.000 1.338 316 A CB -0.608 17.922 19.000 -0.782 0.000 1.127 316 A HN 1.984 nan 8.150 nan 0.000 0.634 317 A N 0.486 122.874 122.820 -0.720 0.000 2.381 317 A HA 0.817 5.139 4.320 0.003 0.000 0.299 317 A C -0.132 177.454 177.584 0.004 0.000 1.049 317 A CA 0.174 52.043 52.037 -0.279 0.000 0.715 317 A CB 1.071 19.808 19.000 -0.438 0.000 1.222 317 A HN 1.603 nan 8.150 nan 0.000 0.428 318 A N 1.747 124.751 122.820 0.306 0.000 2.346 318 A HA 0.889 5.211 4.320 0.003 0.000 0.313 318 A C -0.574 177.126 177.584 0.194 0.000 1.140 318 A CA -0.542 51.598 52.037 0.171 0.000 0.826 318 A CB 0.879 20.009 19.000 0.217 0.000 1.332 318 A HN 0.962 nan 8.150 nan 0.000 0.457 319 H N -1.308 117.799 119.070 0.062 0.000 2.679 319 H HA 0.602 5.160 4.556 0.004 0.000 0.367 319 H C -1.698 173.597 175.328 -0.057 0.000 1.162 319 H CA -0.429 55.688 56.048 0.116 0.000 1.181 319 H CB 1.926 31.745 29.762 0.096 0.000 1.693 319 H HN 0.515 nan 8.280 nan 0.000 0.538 320 F N 1.139 121.234 119.950 0.242 0.000 2.495 320 F HA 0.356 4.885 4.527 0.003 0.000 0.327 320 F C -0.152 175.715 175.800 0.112 0.000 1.103 320 F CA -0.797 57.249 58.000 0.076 0.000 0.949 320 F CB 1.686 40.691 39.000 0.007 0.000 1.142 320 F HN 0.195 nan 8.300 nan 0.000 0.457 321 K N 3.286 123.801 120.400 0.192 0.000 2.339 321 K HA 0.627 4.949 4.320 0.003 0.000 0.264 321 K C -1.392 175.264 176.600 0.093 0.000 0.986 321 K CA -0.636 55.740 56.287 0.148 0.000 0.866 321 K CB 2.067 34.624 32.500 0.095 0.000 1.103 321 K HN 0.309 nan 8.250 nan 0.000 0.441 322 V N 2.769 122.751 119.914 0.114 0.000 2.448 322 V HA 0.251 4.373 4.120 0.003 0.000 0.295 322 V C 0.345 176.490 176.094 0.084 0.000 1.025 322 V CA -0.864 61.441 62.300 0.009 0.000 0.859 322 V CB 1.600 33.379 31.823 -0.074 0.000 0.988 322 V HN 0.894 nan 8.190 nan 0.000 0.431 323 T N 1.378 115.961 114.554 0.048 0.000 2.902 323 T HA 0.905 5.258 4.350 0.003 0.000 0.280 323 T C 0.321 175.071 174.700 0.084 0.000 0.992 323 T CA 0.206 62.350 62.100 0.073 0.000 1.015 323 T CB 1.749 70.650 68.868 0.055 0.000 1.044 323 T HN 1.811 nan 8.240 nan 0.000 0.520 324 G N 0.093 108.950 108.800 0.095 0.000 2.331 324 G HA2 0.144 4.106 3.960 0.003 0.000 0.402 324 G HA3 0.144 4.106 3.960 0.003 0.000 0.402 324 G C -1.335 173.641 174.900 0.126 0.000 1.275 324 G CA -0.601 44.557 45.100 0.096 0.000 1.003 324 G HN 1.012 nan 8.290 nan 0.000 0.500 325 E N -0.103 120.166 120.200 0.115 0.000 2.216 325 E HA 0.375 4.727 4.350 0.003 0.000 0.279 325 E C -0.045 176.660 176.600 0.176 0.000 0.997 325 E CA -0.950 55.534 56.400 0.140 0.000 0.817 325 E CB 0.825 30.583 29.700 0.096 0.000 1.096 325 E HN 0.583 nan 8.360 nan 0.000 0.393 326 W N 5.049 126.382 121.300 0.055 0.000 2.181 326 W HA 0.072 4.733 4.660 0.002 0.000 0.335 326 W C -0.555 175.997 176.519 0.054 0.000 1.310 326 W CA -0.083 57.297 57.345 0.058 0.000 1.226 326 W CB 0.829 30.317 29.460 0.046 0.000 1.155 326 W HN 0.505 nan 8.180 nan 0.000 0.565 327 N N 4.500 122.766 118.700 -0.724 0.000 2.558 327 N HA 0.032 4.774 4.740 0.003 0.000 0.242 327 N C 0.319 175.552 175.510 -0.462 0.000 0.979 327 N CA -0.074 52.714 53.050 -0.438 0.000 0.931 327 N CB 0.516 38.792 38.487 -0.351 0.000 1.122 327 N HN 0.380 nan 8.380 nan 0.000 0.508 328 D N 1.405 121.779 120.400 -0.043 0.000 2.312 328 D HA -0.138 4.504 4.640 0.003 0.000 0.211 328 D C 0.767 177.108 176.300 0.068 0.000 0.964 328 D CA 0.641 54.736 54.000 0.158 0.000 0.877 328 D CB 0.487 41.428 40.800 0.235 0.000 0.924 328 D HN 0.613 nan 8.370 nan 0.000 0.515 329 D N 0.921 121.320 120.400 -0.001 0.000 2.097 329 D HA -0.098 4.544 4.640 0.003 0.000 0.195 329 D C 2.308 178.599 176.300 -0.016 0.000 0.989 329 D CA 0.690 54.689 54.000 -0.002 0.000 0.827 329 D CB -0.137 40.654 40.800 -0.016 0.000 0.966 329 D HN 0.147 nan 8.370 nan 0.000 0.456 330 L N -1.126 120.051 121.223 -0.076 0.000 2.093 330 L HA 0.025 4.367 4.340 0.003 0.000 0.208 330 L C 1.270 178.129 176.870 -0.018 0.000 1.085 330 L CA 0.571 55.368 54.840 -0.071 0.000 0.755 330 L CB -0.110 41.863 42.059 -0.143 0.000 0.904 330 L HN 0.180 nan 8.230 nan 0.000 0.435 331 M N -1.370 118.232 119.600 0.004 0.000 2.333 331 M HA 0.299 4.781 4.480 0.003 0.000 0.286 331 M C -1.444 175.089 176.300 0.389 0.000 1.113 331 M CA -0.109 55.302 55.300 0.185 0.000 0.959 331 M CB 2.317 35.070 32.600 0.254 0.000 1.776 331 M HN -0.254 nan 8.290 nan 0.000 0.492 332 T N 1.431 116.158 114.554 0.288 0.000 2.923 332 T HA 0.423 4.775 4.350 0.003 0.000 0.311 332 T C -1.457 173.329 174.700 0.143 0.000 1.183 332 T CA -0.358 61.903 62.100 0.269 0.000 1.020 332 T CB 1.954 70.948 68.868 0.209 0.000 1.165 332 T HN 0.656 nan 8.240 nan 0.000 0.482 333 S N 2.874 118.620 115.700 0.075 0.000 2.411 333 S HA 0.290 4.762 4.470 0.003 0.000 0.304 333 S C 1.340 175.955 174.600 0.026 0.000 1.098 333 S CA -0.651 57.564 58.200 0.026 0.000 1.068 333 S CB -0.075 63.108 63.200 -0.030 0.000 1.032 333 S HN 0.530 nan 8.310 nan 0.000 0.511 334 V N 5.194 125.128 119.914 0.033 0.000 2.453 334 V HA 0.119 4.241 4.120 0.003 0.000 0.247 334 V C 0.595 176.698 176.094 0.014 0.000 1.048 334 V CA 0.995 63.312 62.300 0.028 0.000 1.049 334 V CB -0.377 31.465 31.823 0.031 0.000 0.672 334 V HN 0.735 nan 8.190 nan 0.000 0.457 335 L N 0.153 121.381 121.223 0.009 0.000 2.441 335 L HA 0.778 5.120 4.340 0.003 0.000 0.270 335 L C -0.096 176.770 176.870 -0.006 0.000 0.973 335 L CA -0.520 54.321 54.840 0.001 0.000 0.842 335 L CB 1.099 43.160 42.059 0.003 0.000 1.239 335 L HN 0.027 nan 8.230 nan 0.000 0.406 336 A N 5.655 128.466 122.820 -0.015 0.000 2.425 336 A HA 0.593 4.915 4.320 0.003 0.000 0.242 336 A C -2.214 175.358 177.584 -0.019 0.000 1.077 336 A CA -0.920 51.103 52.037 -0.024 0.000 0.781 336 A CB -0.762 18.219 19.000 -0.033 0.000 1.020 336 A HN 0.674 nan 8.150 nan 0.000 0.494 337 P HA 0.069 nan 4.420 nan 0.000 0.257 337 P C -0.438 176.852 177.300 -0.017 0.000 1.162 337 P CA 0.996 64.084 63.100 -0.019 0.000 0.762 337 P CB 0.207 31.893 31.700 -0.024 0.000 0.753 338 S N 1.490 117.182 115.700 -0.013 0.000 2.537 338 S HA 0.700 5.172 4.470 0.003 0.000 0.271 338 S C 0.059 174.653 174.600 -0.010 0.000 1.148 338 S CA -0.782 57.411 58.200 -0.012 0.000 0.868 338 S CB 1.399 64.593 63.200 -0.010 0.000 1.115 338 S HN 0.463 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925