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 2pp8_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 0.000 177.603 177.584 0.032 0.000 1.274 4 A CA 0.000 52.065 52.037 0.047 0.000 0.836 4 A CB 0.000 19.041 19.000 0.068 0.000 0.831 5 T N -0.266 114.297 114.554 0.016 0.000 2.766 5 T HA 0.564 4.916 4.350 0.003 0.000 0.295 5 T C 1.589 176.285 174.700 -0.006 0.000 1.024 5 T CA 0.509 62.612 62.100 0.006 0.000 1.018 5 T CB 1.004 69.873 68.868 0.001 0.000 1.002 5 T HN 2.076 nan 8.240 nan 0.000 0.532 6 A N 1.226 124.039 122.820 -0.011 0.000 1.892 6 A HA 0.090 4.412 4.320 0.003 0.000 0.218 6 A C 2.721 180.284 177.584 -0.035 0.000 1.188 6 A CA 2.248 54.271 52.037 -0.024 0.000 0.631 6 A CB -1.663 17.325 19.000 -0.019 0.000 0.822 6 A HN 1.323 nan 8.150 nan 0.000 0.447 7 A N -0.439 122.365 122.820 -0.026 0.000 1.902 7 A HA -0.187 4.134 4.320 0.003 0.000 0.217 7 A C 1.918 179.482 177.584 -0.034 0.000 1.181 7 A CA 1.757 53.776 52.037 -0.029 0.000 0.623 7 A CB -0.562 18.425 19.000 -0.021 0.000 0.818 7 A HN 0.655 nan 8.150 nan 0.000 0.443 8 E N -0.395 119.790 120.200 -0.026 0.000 2.077 8 E HA -0.157 4.195 4.350 0.003 0.000 0.193 8 E C 1.853 178.426 176.600 -0.045 0.000 0.989 8 E CA 1.331 57.718 56.400 -0.023 0.000 0.800 8 E CB -0.282 29.415 29.700 -0.004 0.000 0.746 8 E HN 0.725 nan 8.360 nan 0.000 0.452 9 I N 0.931 121.462 120.570 -0.066 0.000 2.252 9 I HA -0.224 3.948 4.170 0.003 0.000 0.245 9 I C 2.494 178.506 176.117 -0.174 0.000 1.102 9 I CA 0.894 62.103 61.300 -0.151 0.000 1.385 9 I CB -0.262 37.632 38.000 -0.177 0.000 1.064 9 I HN 0.067 nan 8.210 nan 0.000 0.414 10 A N 0.668 123.417 122.820 -0.119 0.000 2.019 10 A HA -0.095 4.227 4.320 0.003 0.000 0.219 10 A C 2.398 179.928 177.584 -0.089 0.000 1.164 10 A CA 1.750 53.724 52.037 -0.104 0.000 0.644 10 A CB -0.658 18.298 19.000 -0.073 0.000 0.805 10 A HN 0.439 nan 8.150 nan 0.000 0.449 11 A N -0.790 121.986 122.820 -0.073 0.000 2.169 11 A HA 0.392 4.714 4.320 0.003 0.000 0.212 11 A C 0.925 178.474 177.584 -0.058 0.000 1.153 11 A CA -0.193 51.811 52.037 -0.056 0.000 0.756 11 A CB -0.364 18.613 19.000 -0.040 0.000 0.813 11 A HN 0.438 nan 8.150 nan 0.000 0.471 12 L N 1.636 122.813 121.223 -0.077 0.000 2.485 12 L HA 0.160 4.502 4.340 0.003 0.000 0.275 12 L C -1.920 174.910 176.870 -0.066 0.000 1.207 12 L CA -1.588 53.213 54.840 -0.065 0.000 0.855 12 L CB 0.181 42.190 42.059 -0.083 0.000 1.114 12 L HN 0.148 nan 8.230 nan 0.000 0.485 13 P HA 0.156 nan 4.420 nan 0.000 0.271 13 P C -0.955 176.308 177.300 -0.062 0.000 1.216 13 P CA -0.347 62.723 63.100 -0.049 0.000 0.776 13 P CB 0.712 32.390 31.700 -0.037 0.000 0.881 14 R N 1.570 122.028 120.500 -0.071 0.000 2.407 14 R HA 0.448 4.790 4.340 0.003 0.000 0.303 14 R C 0.054 176.301 176.300 -0.088 0.000 0.981 14 R CA -0.348 55.700 56.100 -0.086 0.000 0.905 14 R CB 0.995 31.242 30.300 -0.088 0.000 1.099 14 R HN 0.460 nan 8.270 nan 0.000 0.459 15 Q N 2.483 122.214 119.800 -0.114 0.000 2.274 15 Q HA 0.300 4.642 4.340 0.003 0.000 0.268 15 Q C -1.158 174.722 176.000 -0.200 0.000 1.015 15 Q CA -0.707 55.019 55.803 -0.127 0.000 0.775 15 Q CB 1.365 30.041 28.738 -0.104 0.000 1.256 15 Q HN 0.424 nan 8.270 nan 0.000 0.442 16 K N 1.875 122.168 120.400 -0.178 0.000 2.249 16 K HA 0.452 4.774 4.320 0.003 0.000 0.280 16 K C -0.866 175.582 176.600 -0.253 0.000 1.033 16 K CA -0.357 55.795 56.287 -0.223 0.000 0.946 16 K CB 1.524 33.942 32.500 -0.138 0.000 1.005 16 K HN 0.304 nan 8.250 nan 0.000 0.469 17 V N 2.841 122.523 119.914 -0.386 0.000 2.604 17 V HA 0.167 4.289 4.120 0.003 0.000 0.305 17 V C -0.450 175.537 176.094 -0.179 0.000 1.043 17 V CA -0.947 61.151 62.300 -0.337 0.000 0.888 17 V CB 1.799 33.255 31.823 -0.612 0.000 0.995 17 V HN 0.726 nan 8.190 nan 0.000 0.429 18 E N 3.977 124.142 120.200 -0.060 0.000 2.229 18 E HA 0.456 4.808 4.350 0.003 0.000 0.283 18 E C -0.854 175.801 176.600 0.091 0.000 1.030 18 E CA -0.364 56.052 56.400 0.026 0.000 0.836 18 E CB 1.495 31.218 29.700 0.038 0.000 1.068 18 E HN 0.459 nan 8.360 nan 0.000 0.401 19 L N 2.988 124.293 121.223 0.136 0.000 2.418 19 L HA 0.318 4.660 4.340 0.003 0.000 0.265 19 L C 0.185 177.171 176.870 0.195 0.000 1.143 19 L CA -0.555 54.403 54.840 0.196 0.000 0.809 19 L CB 0.782 42.952 42.059 0.185 0.000 1.124 19 L HN 0.364 nan 8.230 nan 0.000 0.456 20 V N -2.274 117.785 119.914 0.241 0.000 3.113 20 V HA 0.552 4.674 4.120 0.003 0.000 0.316 20 V C -0.787 175.446 176.094 0.232 0.000 1.125 20 V CA -1.064 61.362 62.300 0.210 0.000 1.026 20 V CB 1.994 33.941 31.823 0.206 0.000 1.080 20 V HN 0.525 nan 8.190 nan 0.000 0.444 21 D N 2.306 122.841 120.400 0.224 0.000 2.302 21 D HA 0.446 5.088 4.640 0.003 0.000 0.248 21 D C -2.556 173.909 176.300 0.274 0.000 1.094 21 D CA -1.277 52.857 54.000 0.223 0.000 0.897 21 D CB 1.240 42.153 40.800 0.187 0.000 1.200 21 D HN 0.496 nan 8.370 nan 0.000 0.429 22 P HA 0.060 nan 4.420 nan 0.000 0.268 22 P C -1.868 175.439 177.300 0.012 0.000 1.208 22 P CA -0.850 62.318 63.100 0.113 0.000 0.777 22 P CB 0.175 31.878 31.700 0.005 0.000 0.875 23 P HA 0.055 nan 4.420 nan 0.000 0.249 23 P C -0.249 176.962 177.300 -0.148 0.000 1.229 23 P CA 0.362 63.317 63.100 -0.243 0.000 0.788 23 P CB 0.053 31.508 31.700 -0.409 0.000 1.072 24 F N -0.058 119.997 119.950 0.174 0.000 2.399 24 F HA 0.292 4.821 4.527 0.003 0.000 0.313 24 F C 1.079 176.954 175.800 0.124 0.000 1.202 24 F CA -0.527 57.551 58.000 0.130 0.000 1.192 24 F CB 0.467 39.531 39.000 0.107 0.000 1.256 24 F HN -0.371 nan 8.300 nan 0.000 0.558 25 V N 0.259 120.342 119.914 0.282 0.000 2.760 25 V HA 0.198 4.319 4.120 0.003 0.000 0.309 25 V C -0.092 176.109 176.094 0.179 0.000 1.077 25 V CA -1.093 61.303 62.300 0.161 0.000 0.910 25 V CB 1.558 33.415 31.823 0.055 0.000 1.008 25 V HN 0.826 nan 8.190 nan 0.000 0.424 26 H N 2.846 122.050 119.070 0.223 0.000 2.801 26 H HA 0.471 5.029 4.556 0.003 0.000 0.377 26 H C 0.246 175.752 175.328 0.298 0.000 1.304 26 H CA 0.030 56.215 56.048 0.227 0.000 1.451 26 H CB 0.940 30.840 29.762 0.231 0.000 1.474 26 H HN 0.793 nan 8.280 nan 0.000 0.620 27 A N 2.892 125.957 122.820 0.408 0.000 2.548 27 A HA 0.162 4.484 4.320 0.003 0.000 0.247 27 A C 0.095 177.920 177.584 0.403 0.000 1.067 27 A CA 0.325 52.530 52.037 0.281 0.000 0.757 27 A CB -0.585 18.528 19.000 0.188 0.000 0.996 27 A HN 1.003 nan 8.150 nan 0.000 0.504 28 H N 0.032 119.172 119.070 0.115 0.000 3.014 28 H HA 0.655 5.213 4.556 0.004 0.000 0.337 28 H C -1.356 174.030 175.328 0.095 0.000 1.320 28 H CA -0.283 55.842 56.048 0.128 0.000 1.128 28 H CB 0.913 30.717 29.762 0.070 0.000 1.862 28 H HN 0.522 nan 8.280 nan 0.000 0.536 29 S N 0.004 115.815 115.700 0.186 0.000 2.475 29 S HA 0.162 4.634 4.470 0.003 0.000 0.298 29 S C 0.863 175.610 174.600 0.244 0.000 1.119 29 S CA -0.474 57.776 58.200 0.083 0.000 1.085 29 S CB 1.602 64.838 63.200 0.059 0.000 1.028 29 S HN 0.678 nan 8.310 nan 0.000 0.489 30 Q N 1.982 121.818 119.800 0.060 0.000 2.046 30 Q HA 0.009 4.351 4.340 0.003 0.000 0.200 30 Q C 0.162 176.278 176.000 0.194 0.000 0.975 30 Q CA 1.064 56.917 55.803 0.083 0.000 0.836 30 Q CB -0.036 28.567 28.738 -0.225 0.000 0.896 30 Q HN 0.567 nan 8.270 nan 0.000 0.428 31 V N 1.729 121.662 119.914 0.031 0.000 2.461 31 V HA 0.262 4.384 4.120 0.003 0.000 0.275 31 V C 0.107 176.081 176.094 -0.200 0.000 1.047 31 V CA -0.650 61.625 62.300 -0.042 0.000 0.955 31 V CB 0.831 32.616 31.823 -0.064 0.000 0.988 31 V HN 0.263 nan 8.190 nan 0.000 0.471 32 A N 4.600 127.128 122.820 -0.486 0.000 2.561 32 A HA 0.180 4.502 4.320 0.003 0.000 0.234 32 A C 0.360 177.769 177.584 -0.292 0.000 1.055 32 A CA 0.045 51.647 52.037 -0.725 0.000 0.756 32 A CB -0.078 18.558 19.000 -0.607 0.000 0.986 32 A HN 0.891 nan 8.150 nan 0.000 0.505 33 E N 1.253 121.327 120.200 -0.210 0.000 2.063 33 E HA 0.484 4.836 4.350 0.003 0.000 0.265 33 E C 0.656 177.209 176.600 -0.078 0.000 0.919 33 E CA 0.471 56.810 56.400 -0.103 0.000 0.756 33 E CB 0.883 30.549 29.700 -0.058 0.000 1.120 33 E HN 1.363 nan 8.360 nan 0.000 0.414 34 G N 2.306 111.065 108.800 -0.069 0.000 2.681 34 G HA2 -0.180 3.782 3.960 0.003 0.000 0.220 34 G HA3 -0.180 3.782 3.960 0.003 0.000 0.220 34 G C 0.362 175.233 174.900 -0.049 0.000 1.353 34 G CA -0.763 44.308 45.100 -0.049 0.000 0.872 34 G HN 0.687 nan 8.290 nan 0.000 0.557 35 G N -0.158 108.624 108.800 -0.029 0.000 2.535 35 G HA2 0.663 4.625 3.960 0.003 0.000 0.282 35 G HA3 0.663 4.625 3.960 0.003 0.000 0.282 35 G C -2.175 172.723 174.900 -0.004 0.000 1.350 35 G CA -0.201 44.890 45.100 -0.016 0.000 1.039 35 G HN 0.713 nan 8.290 nan 0.000 0.509 36 P HA 0.176 nan 4.420 nan 0.000 0.265 36 P C -0.533 176.805 177.300 0.064 0.000 1.187 36 P CA 0.511 63.642 63.100 0.053 0.000 0.766 36 P CB 0.512 32.266 31.700 0.089 0.000 0.820 37 K N 0.869 121.315 120.400 0.076 0.000 2.443 37 K HA 0.518 4.840 4.320 0.003 0.000 0.251 37 K C -1.196 175.449 176.600 0.075 0.000 0.972 37 K CA -1.123 55.191 56.287 0.045 0.000 0.833 37 K CB 2.068 34.574 32.500 0.010 0.000 1.317 37 K HN 0.008 nan 8.250 nan 0.000 0.441 38 V N 2.660 122.575 119.914 0.002 0.000 2.334 38 V HA 0.129 4.251 4.120 0.003 0.000 0.267 38 V C -0.287 175.754 176.094 -0.088 0.000 1.040 38 V CA -0.748 61.535 62.300 -0.028 0.000 0.866 38 V CB 0.952 32.706 31.823 -0.115 0.000 1.019 38 V HN 0.426 nan 8.190 nan 0.000 0.468 39 V N 5.432 125.283 119.914 -0.106 0.000 2.406 39 V HA 0.298 4.420 4.120 0.003 0.000 0.272 39 V C 0.308 176.187 176.094 -0.358 0.000 1.043 39 V CA -0.525 61.629 62.300 -0.242 0.000 0.915 39 V CB 0.989 32.698 31.823 -0.191 0.000 0.988 39 V HN 0.875 nan 8.190 nan 0.000 0.466 40 E N 4.694 124.621 120.200 -0.455 0.000 2.156 40 E HA 0.597 4.949 4.350 0.003 0.000 0.279 40 E C -1.310 174.961 176.600 -0.548 0.000 0.965 40 E CA -0.229 55.962 56.400 -0.347 0.000 0.789 40 E CB 1.568 31.146 29.700 -0.203 0.000 1.098 40 E HN 0.546 nan 8.360 nan 0.000 0.397 41 F N 0.600 120.501 119.950 -0.082 0.000 2.577 41 F HA 0.448 4.976 4.527 0.003 0.000 0.318 41 F C 0.265 176.044 175.800 -0.036 0.000 1.065 41 F CA -0.736 57.220 58.000 -0.073 0.000 0.929 41 F CB 2.400 41.351 39.000 -0.081 0.000 1.237 41 F HN 0.169 nan 8.300 nan 0.000 0.468 42 T N 3.447 118.110 114.554 0.182 0.000 2.861 42 T HA 0.666 5.018 4.350 0.003 0.000 0.287 42 T C -0.654 174.120 174.700 0.122 0.000 1.003 42 T CA -0.684 61.488 62.100 0.120 0.000 0.977 42 T CB 1.310 70.223 68.868 0.074 0.000 0.996 42 T HN 0.399 nan 8.240 nan 0.000 0.448 43 M N 2.684 122.351 119.600 0.112 0.000 2.326 43 M HA 0.481 4.963 4.480 0.003 0.000 0.292 43 M C -1.139 175.240 176.300 0.131 0.000 1.081 43 M CA -0.991 54.385 55.300 0.127 0.000 0.919 43 M CB 2.526 35.209 32.600 0.139 0.000 1.634 43 M HN 0.242 nan 8.290 nan 0.000 0.451 44 V N 4.046 124.028 119.914 0.113 0.000 2.427 44 V HA 0.451 4.573 4.120 0.003 0.000 0.286 44 V C -0.022 176.113 176.094 0.069 0.000 1.034 44 V CA -0.612 61.739 62.300 0.084 0.000 0.893 44 V CB 1.680 33.540 31.823 0.061 0.000 0.982 44 V HN 0.689 nan 8.190 nan 0.000 0.452 45 I N 4.351 124.931 120.570 0.018 0.000 2.441 45 I HA 0.293 4.465 4.170 0.003 0.000 0.287 45 I C 0.360 176.417 176.117 -0.100 0.000 1.049 45 I CA 0.169 61.400 61.300 -0.114 0.000 1.381 45 I CB 0.648 38.483 38.000 -0.275 0.000 1.409 45 I HN 0.637 nan 8.210 nan 0.000 0.523 46 E N 6.019 126.148 120.200 -0.118 0.000 2.165 46 E HA 0.330 4.682 4.350 0.003 0.000 0.266 46 E C -1.130 175.408 176.600 -0.104 0.000 0.889 46 E CA -0.673 55.683 56.400 -0.074 0.000 0.756 46 E CB 1.666 31.346 29.700 -0.033 0.000 1.131 46 E HN 0.498 nan 8.360 nan 0.000 0.411 47 E N 3.642 123.808 120.200 -0.057 0.000 2.146 47 E HA 0.248 4.600 4.350 0.003 0.000 0.282 47 E C -0.645 175.951 176.600 -0.007 0.000 0.989 47 E CA -0.376 56.005 56.400 -0.032 0.000 0.799 47 E CB 0.909 30.626 29.700 0.028 0.000 1.088 47 E HN 0.338 nan 8.360 nan 0.000 0.397 48 K N 1.547 121.932 120.400 -0.025 0.000 2.562 48 K HA 0.384 4.706 4.320 0.003 0.000 0.267 48 K C -1.085 175.449 176.600 -0.111 0.000 0.938 48 K CA -1.081 55.180 56.287 -0.043 0.000 0.840 48 K CB 1.438 33.913 32.500 -0.043 0.000 1.390 48 K HN 0.056 nan 8.250 nan 0.000 0.428 49 K N 2.547 122.841 120.400 -0.176 0.000 2.368 49 K HA 0.273 4.594 4.320 0.003 0.000 0.282 49 K C 0.061 176.543 176.600 -0.196 0.000 1.035 49 K CA -0.275 55.837 56.287 -0.291 0.000 0.973 49 K CB 0.295 32.599 32.500 -0.326 0.000 0.957 49 K HN 0.595 nan 8.250 nan 0.000 0.474 50 I N -0.966 119.472 120.570 -0.219 0.000 2.740 50 I HA 0.456 4.628 4.170 0.003 0.000 0.303 50 I C -0.605 175.378 176.117 -0.224 0.000 1.044 50 I CA -1.319 59.871 61.300 -0.183 0.000 1.064 50 I CB 1.872 39.779 38.000 -0.155 0.000 1.249 50 I HN 0.082 nan 8.210 nan 0.000 0.433 51 V N 5.303 125.110 119.914 -0.178 0.000 2.407 51 V HA 0.278 4.400 4.120 0.003 0.000 0.278 51 V C 0.916 176.891 176.094 -0.199 0.000 1.037 51 V CA -0.318 61.870 62.300 -0.187 0.000 0.900 51 V CB 1.388 33.137 31.823 -0.124 0.000 0.983 51 V HN 0.827 nan 8.190 nan 0.000 0.459 52 I N 0.279 120.682 120.570 -0.278 0.000 4.139 52 I HA 0.447 4.619 4.170 0.003 0.000 0.335 52 I C 0.176 176.191 176.117 -0.169 0.000 1.327 52 I CA -0.091 61.046 61.300 -0.271 0.000 1.112 52 I CB 0.568 38.262 38.000 -0.509 0.000 1.058 52 I HN 0.661 nan 8.210 nan 0.000 0.396 53 D N -0.206 120.114 120.400 -0.134 0.000 2.752 53 D HA 0.117 4.759 4.640 0.003 0.000 0.313 53 D C -0.044 176.240 176.300 -0.027 0.000 1.225 53 D CA -0.240 53.739 54.000 -0.035 0.000 0.976 53 D CB 0.311 41.146 40.800 0.058 0.000 1.443 53 D HN 0.030 nan 8.370 nan 0.000 0.515 54 D N -1.140 119.260 120.400 0.001 0.000 2.349 54 D HA 0.146 4.788 4.640 0.003 0.000 0.224 54 D C 0.955 177.262 176.300 0.010 0.000 1.029 54 D CA 0.331 54.331 54.000 0.001 0.000 0.879 54 D CB -0.239 40.564 40.800 0.006 0.000 0.906 54 D HN 0.430 nan 8.370 nan 0.000 0.528 55 A N -0.327 122.507 122.820 0.023 0.000 2.430 55 A HA 0.604 4.926 4.320 0.003 0.000 0.243 55 A C 1.758 179.355 177.584 0.022 0.000 1.254 55 A CA 0.144 52.205 52.037 0.040 0.000 0.914 55 A CB -0.367 18.690 19.000 0.095 0.000 0.998 55 A HN 0.470 nan 8.150 nan 0.000 0.515 56 G N -0.373 108.418 108.800 -0.015 0.000 2.143 56 G HA2 -0.239 3.723 3.960 0.003 0.000 0.248 56 G HA3 -0.239 3.723 3.960 0.003 0.000 0.248 56 G C 0.321 175.180 174.900 -0.067 0.000 0.991 56 G CA 0.424 45.501 45.100 -0.039 0.000 0.689 56 G HN 0.609 nan 8.290 nan 0.000 0.522 57 T N 1.239 115.732 114.554 -0.102 0.000 2.867 57 T HA 0.395 4.747 4.350 0.003 0.000 0.297 57 T C 0.414 174.953 174.700 -0.268 0.000 0.989 57 T CA 0.478 62.460 62.100 -0.197 0.000 1.159 57 T CB 1.152 69.779 68.868 -0.401 0.000 0.928 57 T HN 0.456 nan 8.240 nan 0.000 0.538 58 E N 1.624 121.693 120.200 -0.218 0.000 2.204 58 E HA 0.568 4.919 4.350 0.003 0.000 0.276 58 E C -0.862 175.569 176.600 -0.281 0.000 0.974 58 E CA -0.803 55.455 56.400 -0.237 0.000 0.815 58 E CB 1.764 31.368 29.700 -0.160 0.000 1.119 58 E HN 0.252 nan 8.360 nan 0.000 0.393 59 V N 2.590 122.286 119.914 -0.363 0.000 2.656 59 V HA 0.114 4.236 4.120 0.003 0.000 0.307 59 V C -0.433 175.505 176.094 -0.260 0.000 1.051 59 V CA -0.817 61.282 62.300 -0.336 0.000 0.893 59 V CB 1.795 33.205 31.823 -0.689 0.000 0.999 59 V HN 0.708 nan 8.190 nan 0.000 0.426 60 H N 3.659 122.668 119.070 -0.101 0.000 3.205 60 H HA 0.348 4.906 4.556 0.003 0.000 0.262 60 H C 0.524 175.770 175.328 -0.136 0.000 1.333 60 H CA 0.194 56.192 56.048 -0.083 0.000 1.499 60 H CB 0.725 30.471 29.762 -0.026 0.000 1.609 60 H HN 0.788 nan 8.280 nan 0.000 0.498 61 A N 4.212 126.979 122.820 -0.087 0.000 2.407 61 A HA 0.365 4.687 4.320 0.003 0.000 0.248 61 A C 0.451 177.965 177.584 -0.115 0.000 1.082 61 A CA -0.218 51.772 52.037 -0.078 0.000 0.785 61 A CB 0.382 19.346 19.000 -0.060 0.000 1.020 61 A HN 0.718 nan 8.150 nan 0.000 0.489 62 M N 2.077 121.577 119.600 -0.166 0.000 2.053 62 M HA 0.485 4.967 4.480 0.003 0.000 0.297 62 M C -0.344 175.783 176.300 -0.287 0.000 0.921 62 M CA 0.019 55.161 55.300 -0.263 0.000 0.918 62 M CB 1.802 34.198 32.600 -0.341 0.000 1.499 62 M HN 0.723 nan 8.290 nan 0.000 0.422 63 A N 3.209 125.870 122.820 -0.266 0.000 2.310 63 A HA 0.765 5.087 4.320 0.003 0.000 0.304 63 A C -0.945 176.553 177.584 -0.144 0.000 1.231 63 A CA -0.531 51.414 52.037 -0.154 0.000 0.799 63 A CB 0.443 19.415 19.000 -0.048 0.000 1.162 63 A HN 0.670 nan 8.150 nan 0.000 0.486 64 F N 2.296 122.249 119.950 0.006 0.000 2.571 64 F HA 0.110 4.639 4.527 0.003 0.000 0.384 64 F C 1.450 177.285 175.800 0.058 0.000 1.058 64 F CA 1.325 59.351 58.000 0.044 0.000 1.200 64 F CB 0.089 39.181 39.000 0.153 0.000 1.077 64 F HN 0.840 nan 8.300 nan 0.000 0.558 65 N N 1.991 120.829 118.700 0.229 0.000 2.753 65 N HA -0.224 4.518 4.740 0.003 0.000 0.251 65 N C 0.982 176.559 175.510 0.111 0.000 1.097 65 N CA 1.417 54.562 53.050 0.159 0.000 0.786 65 N CB -1.094 37.501 38.487 0.179 0.000 1.137 65 N HN 1.119 nan 8.380 nan 0.000 0.566 66 G N -2.662 106.184 108.800 0.076 0.000 2.179 66 G HA2 -0.283 3.679 3.960 0.003 0.000 0.260 66 G HA3 -0.283 3.679 3.960 0.003 0.000 0.260 66 G C 0.109 175.040 174.900 0.051 0.000 0.977 66 G CA 1.309 46.436 45.100 0.044 0.000 0.641 66 G HN 1.367 nan 8.290 nan 0.000 0.533 67 T N -2.465 112.139 114.554 0.084 0.000 2.908 67 T HA 0.722 5.074 4.350 0.003 0.000 0.290 67 T C -0.632 174.118 174.700 0.083 0.000 1.034 67 T CA -0.522 61.627 62.100 0.081 0.000 1.010 67 T CB 2.994 71.923 68.868 0.102 0.000 1.068 67 T HN 0.833 nan 8.240 nan 0.000 0.481 68 V N 4.198 124.146 119.914 0.056 0.000 2.376 68 V HA 0.478 4.600 4.120 0.003 0.000 0.287 68 V C -2.062 174.027 176.094 -0.008 0.000 1.015 68 V CA -1.837 60.489 62.300 0.043 0.000 0.834 68 V CB 1.313 33.183 31.823 0.078 0.000 1.001 68 V HN 0.844 nan 8.190 nan 0.000 0.428 69 P HA 0.233 nan 4.420 nan 0.000 0.276 69 P C 0.397 177.766 177.300 0.115 0.000 1.261 69 P CA 0.003 63.103 63.100 -0.000 0.000 0.800 69 P CB 0.993 32.650 31.700 -0.072 0.000 1.066 70 G N 0.814 109.725 108.800 0.185 0.000 2.690 70 G HA2 0.230 4.191 3.960 0.003 0.000 0.239 70 G HA3 0.230 4.191 3.960 0.003 0.000 0.239 70 G C -2.234 172.858 174.900 0.319 0.000 1.233 70 G CA -0.770 44.518 45.100 0.312 0.000 0.847 70 G HN 0.433 nan 8.290 nan 0.000 0.588 71 P HA 0.125 nan 4.420 nan 0.000 0.272 71 P C -0.350 177.077 177.300 0.212 0.000 1.230 71 P CA -0.591 62.674 63.100 0.274 0.000 0.788 71 P CB 1.144 32.970 31.700 0.211 0.000 0.949 72 L N 2.803 124.092 121.223 0.110 0.000 2.360 72 L HA 0.251 4.593 4.340 0.003 0.000 0.276 72 L C 0.221 177.083 176.870 -0.014 0.000 1.121 72 L CA 0.289 55.057 54.840 -0.120 0.000 0.845 72 L CB -0.231 41.663 42.059 -0.275 0.000 1.143 72 L HN 0.299 nan 8.230 nan 0.000 0.452 73 M N 5.077 124.610 119.600 -0.112 0.000 2.238 73 M HA 0.453 4.935 4.480 0.003 0.000 0.350 73 M C -1.027 175.264 176.300 -0.015 0.000 1.138 73 M CA -0.651 54.493 55.300 -0.260 0.000 1.040 73 M CB 1.766 33.844 32.600 -0.870 0.000 1.639 73 M HN 0.272 nan 8.290 nan 0.000 0.451 74 V N 4.599 124.707 119.914 0.323 0.000 2.409 74 V HA 0.689 4.811 4.120 0.003 0.000 0.291 74 V C -0.225 175.994 176.094 0.209 0.000 1.020 74 V CA -0.675 61.661 62.300 0.060 0.000 0.848 74 V CB 1.605 33.202 31.823 -0.378 0.000 0.990 74 V HN 0.758 nan 8.190 nan 0.000 0.430 75 V N 2.049 121.990 119.914 0.044 0.000 3.105 75 V HA 0.745 4.867 4.120 0.003 0.000 0.311 75 V C -0.977 175.030 176.094 -0.146 0.000 1.287 75 V CA -0.872 61.457 62.300 0.048 0.000 1.066 75 V CB 2.272 34.132 31.823 0.060 0.000 1.105 75 V HN 0.814 nan 8.190 nan 0.000 0.462 76 H N -0.372 118.730 119.070 0.054 0.000 2.616 76 H HA 0.558 5.115 4.556 0.003 0.000 0.353 76 H C -0.193 175.144 175.328 0.016 0.000 1.170 76 H CA -0.285 55.792 56.048 0.048 0.000 1.212 76 H CB 1.269 31.056 29.762 0.041 0.000 1.653 76 H HN 0.902 nan 8.280 nan 0.000 0.537 77 Q N 1.306 121.199 119.800 0.154 0.000 2.283 77 Q HA -0.123 4.219 4.340 0.003 0.000 0.301 77 Q C -0.336 175.677 176.000 0.022 0.000 1.063 77 Q CA 0.687 56.536 55.803 0.076 0.000 0.952 77 Q CB 0.138 28.933 28.738 0.095 0.000 1.166 77 Q HN 0.733 nan 8.270 nan 0.000 0.381 78 D N 1.545 121.906 120.400 -0.065 0.000 2.946 78 D HA -0.176 4.466 4.640 0.003 0.000 0.202 78 D C -0.761 175.420 176.300 -0.198 0.000 1.068 78 D CA 1.183 55.095 54.000 -0.148 0.000 1.011 78 D CB -0.604 40.152 40.800 -0.074 0.000 1.105 78 D HN 0.603 nan 8.370 nan 0.000 0.425 79 D N -0.705 119.619 120.400 -0.126 0.000 2.371 79 D HA 0.232 4.874 4.640 0.003 0.000 0.242 79 D C 0.447 176.554 176.300 -0.322 0.000 1.218 79 D CA 0.290 54.236 54.000 -0.090 0.000 0.945 79 D CB 0.255 41.053 40.800 -0.002 0.000 1.137 79 D HN 0.044 nan 8.370 nan 0.000 0.464 80 Y N -0.133 120.063 120.300 -0.174 0.000 2.387 80 Y HA 0.413 4.965 4.550 0.003 0.000 0.336 80 Y C 0.192 175.869 175.900 -0.372 0.000 1.067 80 Y CA -0.833 57.089 58.100 -0.296 0.000 1.114 80 Y CB 1.235 39.567 38.460 -0.213 0.000 1.208 80 Y HN 0.106 nan 8.280 nan 0.000 0.458 81 L N 3.173 124.059 121.223 -0.562 0.000 2.287 81 L HA 0.486 4.828 4.340 0.003 0.000 0.287 81 L C -0.660 175.986 176.870 -0.373 0.000 1.022 81 L CA -0.405 54.133 54.840 -0.503 0.000 0.814 81 L CB 1.004 42.552 42.059 -0.851 0.000 1.217 81 L HN 0.741 nan 8.230 nan 0.000 0.420 82 E N 5.192 125.318 120.200 -0.124 0.000 2.207 82 E HA 0.282 4.634 4.350 0.003 0.000 0.250 82 E C -1.601 175.017 176.600 0.030 0.000 0.890 82 E CA -0.774 55.590 56.400 -0.060 0.000 0.749 82 E CB 1.438 31.098 29.700 -0.068 0.000 1.193 82 E HN 0.511 nan 8.360 nan 0.000 0.423 83 L N 4.100 125.365 121.223 0.070 0.000 2.282 83 L HA 0.437 4.779 4.340 0.003 0.000 0.288 83 L C -0.707 176.226 176.870 0.106 0.000 1.033 83 L CA 0.001 54.921 54.840 0.134 0.000 0.807 83 L CB 1.695 43.869 42.059 0.192 0.000 1.209 83 L HN 0.346 nan 8.230 nan 0.000 0.423 84 T N 6.527 121.137 114.554 0.094 0.000 2.728 84 T HA 0.434 4.786 4.350 0.003 0.000 0.296 84 T C -0.529 174.230 174.700 0.097 0.000 0.940 84 T CA -0.055 62.094 62.100 0.080 0.000 1.013 84 T CB 0.491 69.394 68.868 0.057 0.000 0.912 84 T HN 0.440 nan 8.240 nan 0.000 0.484 85 L N 5.643 126.928 121.223 0.104 0.000 2.313 85 L HA 0.644 4.986 4.340 0.003 0.000 0.283 85 L C -1.033 175.903 176.870 0.110 0.000 1.013 85 L CA -0.528 54.387 54.840 0.124 0.000 0.816 85 L CB 0.773 42.922 42.059 0.151 0.000 1.236 85 L HN 0.601 nan 8.230 nan 0.000 0.419 86 I N 4.574 125.208 120.570 0.106 0.000 2.406 86 I HA 0.386 4.558 4.170 0.003 0.000 0.290 86 I C -0.508 175.659 176.117 0.084 0.000 0.999 86 I CA -0.575 60.776 61.300 0.085 0.000 1.124 86 I CB 1.761 39.803 38.000 0.070 0.000 1.289 86 I HN 0.534 nan 8.210 nan 0.000 0.441 87 N N 8.218 126.970 118.700 0.087 0.000 2.621 87 N HA 0.421 5.163 4.740 0.003 0.000 0.237 87 N C -2.736 172.822 175.510 0.079 0.000 0.997 87 N CA -2.172 50.937 53.050 0.098 0.000 0.918 87 N CB 1.179 39.754 38.487 0.146 0.000 1.122 87 N HN 0.128 nan 8.380 nan 0.000 0.510 88 P HA 0.048 nan 4.420 nan 0.000 0.268 88 P C 0.523 177.855 177.300 0.054 0.000 1.208 88 P CA 0.058 63.189 63.100 0.051 0.000 0.777 88 P CB 0.549 32.274 31.700 0.041 0.000 0.875 89 E N 0.052 120.278 120.200 0.044 0.000 2.333 89 E HA -0.156 4.196 4.350 0.003 0.000 0.198 89 E C 0.944 177.568 176.600 0.040 0.000 1.007 89 E CA 1.462 57.887 56.400 0.041 0.000 0.845 89 E CB -0.972 28.748 29.700 0.033 0.000 0.766 89 E HN 0.502 nan 8.360 nan 0.000 0.507 90 T N -1.300 113.279 114.554 0.040 0.000 3.035 90 T HA -0.033 4.319 4.350 0.003 0.000 0.268 90 T C 0.906 175.635 174.700 0.048 0.000 1.109 90 T CA 0.050 62.173 62.100 0.039 0.000 1.119 90 T CB -0.192 68.697 68.868 0.034 0.000 0.900 90 T HN -0.051 nan 8.240 nan 0.000 0.503 91 N N 2.045 120.781 118.700 0.060 0.000 2.399 91 N HA 0.236 4.977 4.740 0.003 0.000 0.250 91 N C 1.474 177.028 175.510 0.073 0.000 1.272 91 N CA 0.661 53.760 53.050 0.081 0.000 0.928 91 N CB 1.339 39.901 38.487 0.124 0.000 1.158 91 N HN 0.506 nan 8.380 nan 0.000 0.463 92 T N -2.769 111.830 114.554 0.076 0.000 2.978 92 T HA 0.309 4.661 4.350 0.003 0.000 0.248 92 T C 0.724 175.441 174.700 0.030 0.000 1.018 92 T CA 0.109 62.240 62.100 0.051 0.000 1.026 92 T CB 0.034 68.933 68.868 0.051 0.000 1.032 92 T HN 0.220 nan 8.240 nan 0.000 0.485 93 L N 1.797 123.023 121.223 0.005 0.000 2.330 93 L HA 0.592 4.934 4.340 0.003 0.000 0.271 93 L C 0.274 176.989 176.870 -0.258 0.000 1.013 93 L CA -1.350 53.422 54.840 -0.113 0.000 0.816 93 L CB 1.800 43.756 42.059 -0.172 0.000 1.287 93 L HN 0.173 nan 8.230 nan 0.000 0.435 94 M N 2.253 121.728 119.600 -0.207 0.000 2.238 94 M HA 0.256 4.737 4.480 0.003 0.000 0.347 94 M C -0.980 175.076 176.300 -0.406 0.000 1.173 94 M CA 0.464 55.649 55.300 -0.191 0.000 1.147 94 M CB 0.243 32.793 32.600 -0.083 0.000 1.547 94 M HN 0.550 nan 8.290 nan 0.000 0.455 95 H N 2.655 121.748 119.070 0.039 0.000 2.949 95 H HA 0.591 5.149 4.556 0.003 0.000 0.356 95 H C -0.924 174.418 175.328 0.024 0.000 1.212 95 H CA -0.675 55.382 56.048 0.015 0.000 1.136 95 H CB 1.873 31.649 29.762 0.023 0.000 1.869 95 H HN 0.794 nan 8.280 nan 0.000 0.556 96 N N 0.330 119.140 118.700 0.183 0.000 3.439 96 N HA 0.381 5.123 4.740 0.003 0.000 0.313 96 N C -1.488 174.150 175.510 0.213 0.000 1.598 96 N CA -0.714 52.429 53.050 0.156 0.000 0.830 96 N CB 1.832 40.366 38.487 0.078 0.000 1.849 96 N HN 0.620 nan 8.380 nan 0.000 0.598 97 I N -0.545 120.096 120.570 0.118 0.000 2.607 97 I HA 0.353 4.525 4.170 0.003 0.000 0.290 97 I C -1.830 174.209 176.117 -0.131 0.000 1.129 97 I CA -0.493 60.807 61.300 -0.001 0.000 1.042 97 I CB 1.812 39.702 38.000 -0.184 0.000 1.242 97 I HN 0.566 nan 8.210 nan 0.000 0.421 98 D N 7.313 127.548 120.400 -0.275 0.000 2.381 98 D HA 0.326 4.968 4.640 0.003 0.000 0.235 98 D C -1.505 174.573 176.300 -0.370 0.000 1.068 98 D CA -0.072 53.761 54.000 -0.278 0.000 0.832 98 D CB 0.939 41.506 40.800 -0.389 0.000 1.101 98 D HN 0.222 nan 8.370 nan 0.000 0.515 99 F N 2.931 122.741 119.950 -0.234 0.000 2.391 99 F HA 0.256 4.785 4.527 0.003 0.000 0.359 99 F C 1.881 177.578 175.800 -0.173 0.000 1.122 99 F CA -0.550 57.291 58.000 -0.266 0.000 1.120 99 F CB 1.151 39.791 39.000 -0.599 0.000 1.142 99 F HN 0.505 nan 8.300 nan 0.000 0.483 100 H N 1.941 121.020 119.070 0.014 0.000 2.489 100 H HA -0.120 4.438 4.556 0.003 0.000 0.293 100 H C 1.914 177.171 175.328 -0.118 0.000 1.066 100 H CA 0.611 56.687 56.048 0.047 0.000 1.305 100 H CB 0.444 30.341 29.762 0.225 0.000 1.386 100 H HN 0.761 nan 8.280 nan 0.000 0.551 101 A N 1.064 123.699 122.820 -0.307 0.000 2.119 101 A HA 0.229 4.551 4.320 0.003 0.000 0.217 101 A C 1.422 178.620 177.584 -0.643 0.000 1.153 101 A CA 0.593 52.018 52.037 -1.019 0.000 0.692 101 A CB -0.060 18.397 19.000 -0.906 0.000 0.799 101 A HN 0.325 nan 8.150 nan 0.000 0.458 102 A N -0.874 121.534 122.820 -0.687 0.000 2.269 102 A HA 0.623 4.945 4.320 0.003 0.000 0.319 102 A C -0.046 177.363 177.584 -0.292 0.000 1.110 102 A CA -0.169 51.440 52.037 -0.713 0.000 0.847 102 A CB 0.483 18.752 19.000 -1.218 0.000 1.161 102 A HN 0.162 nan 8.150 nan 0.000 0.497 103 T N 0.525 114.979 114.554 -0.167 0.000 2.815 103 T HA 0.682 5.034 4.350 0.003 0.000 0.289 103 T C 0.007 174.680 174.700 -0.045 0.000 1.000 103 T CA 0.499 62.553 62.100 -0.078 0.000 0.958 103 T CB 0.965 69.810 68.868 -0.039 0.000 0.944 103 T HN 2.194 nan 8.240 nan 0.000 0.442 104 G N 1.833 110.611 108.800 -0.036 0.000 2.539 104 G HA2 0.420 4.382 3.960 0.003 0.000 0.686 104 G HA3 0.420 4.382 3.960 0.003 0.000 0.686 104 G C 0.174 175.066 174.900 -0.012 0.000 1.258 104 G CA -0.279 44.813 45.100 -0.014 0.000 0.846 104 G HN 1.782 nan 8.290 nan 0.000 0.647 105 A N -0.203 122.618 122.820 0.002 0.000 2.640 105 A HA 0.082 4.404 4.320 0.003 0.000 0.300 105 A C 1.560 179.147 177.584 0.005 0.000 1.499 105 A CA 1.685 53.727 52.037 0.009 0.000 0.759 105 A CB -1.824 17.188 19.000 0.019 0.000 1.048 105 A HN 2.571 nan 8.150 nan 0.000 0.450 106 L N -4.158 117.065 121.223 0.001 0.000 4.232 106 L HA -0.285 4.057 4.340 0.003 0.000 0.415 106 L C 1.611 178.476 176.870 -0.008 0.000 1.168 106 L CA 0.808 55.650 54.840 0.004 0.000 0.966 106 L CB -1.855 40.214 42.059 0.017 0.000 2.052 106 L HN 2.406 nan 8.230 nan 0.000 0.887 107 G N -1.876 106.906 108.800 -0.030 0.000 2.176 107 G HA2 0.067 4.029 3.960 0.003 0.000 0.253 107 G HA3 0.067 4.029 3.960 0.003 0.000 0.253 107 G C 1.042 175.921 174.900 -0.034 0.000 0.979 107 G CA 0.590 45.655 45.100 -0.058 0.000 0.641 107 G HN 1.712 nan 8.290 nan 0.000 0.530 108 G N -1.648 107.152 108.800 0.000 0.000 2.336 108 G HA2 0.171 4.133 3.960 0.003 0.000 0.194 108 G HA3 0.171 4.133 3.960 0.003 0.000 0.194 108 G C 1.881 176.811 174.900 0.050 0.000 0.999 108 G CA 1.096 46.228 45.100 0.053 0.000 0.669 108 G HN 1.782 nan 8.290 nan 0.000 0.482 109 G N 0.982 109.795 108.800 0.021 0.000 2.442 109 G HA2 0.190 4.152 3.960 0.003 0.000 0.219 109 G HA3 0.190 4.152 3.960 0.003 0.000 0.219 109 G C 1.767 176.686 174.900 0.032 0.000 1.141 109 G CA 1.868 46.982 45.100 0.023 0.000 0.763 109 G HN 1.460 nan 8.290 nan 0.000 0.554 110 G N 0.314 109.131 108.800 0.028 0.000 2.509 110 G HA2 -0.003 3.959 3.960 0.003 0.000 0.218 110 G HA3 -0.003 3.959 3.960 0.003 0.000 0.218 110 G C 1.491 176.411 174.900 0.033 0.000 1.124 110 G CA 0.439 45.555 45.100 0.027 0.000 0.776 110 G HN 0.457 nan 8.290 nan 0.000 0.547 111 L N 0.538 121.787 121.223 0.043 0.000 2.693 111 L HA 0.197 4.539 4.340 0.003 0.000 0.235 111 L C 1.685 178.591 176.870 0.059 0.000 1.127 111 L CA 0.852 55.721 54.840 0.049 0.000 0.914 111 L CB 0.545 42.637 42.059 0.055 0.000 1.193 111 L HN 0.255 nan 8.230 nan 0.000 0.502 112 T N -4.978 109.614 114.554 0.065 0.000 3.288 112 T HA 0.205 4.557 4.350 0.003 0.000 0.293 112 T C 0.307 175.054 174.700 0.078 0.000 1.008 112 T CA -0.432 61.717 62.100 0.081 0.000 0.929 112 T CB -0.048 68.883 68.868 0.104 0.000 1.152 112 T HN 0.072 nan 8.240 nan 0.000 0.517 113 E N 2.761 122.995 120.200 0.057 0.000 2.159 113 E HA 0.306 4.658 4.350 0.003 0.000 0.272 113 E C 0.000 176.631 176.600 0.050 0.000 1.138 113 E CA -0.170 56.258 56.400 0.046 0.000 0.915 113 E CB 0.267 29.981 29.700 0.025 0.000 1.028 113 E HN 0.708 nan 8.360 nan 0.000 0.423 114 I N 0.591 121.202 120.570 0.068 0.000 2.418 114 I HA 0.379 4.551 4.170 0.003 0.000 0.287 114 I C -0.363 175.793 176.117 0.064 0.000 1.008 114 I CA -1.015 60.328 61.300 0.072 0.000 1.104 114 I CB 1.356 39.413 38.000 0.094 0.000 1.264 114 I HN 0.154 nan 8.210 nan 0.000 0.438 115 N N 6.242 124.968 118.700 0.045 0.000 2.424 115 N HA 0.313 5.055 4.740 0.003 0.000 0.257 115 N C -2.569 172.974 175.510 0.056 0.000 1.250 115 N CA -1.059 52.012 53.050 0.035 0.000 0.946 115 N CB 0.307 38.809 38.487 0.024 0.000 1.175 115 N HN 0.454 nan 8.380 nan 0.000 0.477 116 P HA -0.009 nan 4.420 nan 0.000 0.261 116 P C 0.547 177.877 177.300 0.050 0.000 1.173 116 P CA 1.067 64.206 63.100 0.064 0.000 0.760 116 P CB 0.328 32.061 31.700 0.054 0.000 0.783 117 G N 1.554 110.385 108.800 0.052 0.000 2.157 117 G HA2 -0.197 3.764 3.960 0.003 0.000 0.239 117 G HA3 -0.197 3.764 3.960 0.003 0.000 0.239 117 G C -0.096 174.829 174.900 0.042 0.000 0.982 117 G CA -0.334 44.791 45.100 0.042 0.000 0.650 117 G HN 0.543 nan 8.290 nan 0.000 0.527 118 E N -0.037 120.193 120.200 0.051 0.000 2.263 118 E HA 0.628 4.980 4.350 0.003 0.000 0.264 118 E C 0.037 176.674 176.600 0.060 0.000 0.923 118 E CA -0.834 55.596 56.400 0.051 0.000 0.802 118 E CB 1.651 31.381 29.700 0.049 0.000 1.228 118 E HN 0.479 nan 8.360 nan 0.000 0.417 119 K N -0.215 120.219 120.400 0.056 0.000 2.433 119 K HA 0.731 5.053 4.320 0.003 0.000 0.252 119 K C -0.956 175.681 176.600 0.061 0.000 1.015 119 K CA -0.705 55.619 56.287 0.063 0.000 0.860 119 K CB 2.423 34.956 32.500 0.055 0.000 1.359 119 K HN 0.391 nan 8.250 nan 0.000 0.452 120 T N 0.342 114.938 114.554 0.069 0.000 2.853 120 T HA 0.543 4.894 4.350 0.003 0.000 0.311 120 T C -1.726 173.016 174.700 0.070 0.000 1.307 120 T CA -0.828 61.312 62.100 0.067 0.000 1.019 120 T CB 0.983 69.896 68.868 0.076 0.000 1.264 120 T HN 0.576 nan 8.240 nan 0.000 0.497 121 I N 3.629 124.235 120.570 0.061 0.000 2.447 121 I HA 0.531 4.702 4.170 0.003 0.000 0.287 121 I C -1.187 174.970 176.117 0.067 0.000 1.023 121 I CA -0.962 60.374 61.300 0.060 0.000 1.083 121 I CB 1.895 39.916 38.000 0.035 0.000 1.245 121 I HN 0.401 nan 8.210 nan 0.000 0.434 122 L N 7.206 128.484 121.223 0.091 0.000 2.341 122 L HA 0.599 4.941 4.340 0.003 0.000 0.278 122 L C -0.563 176.359 176.870 0.086 0.000 1.005 122 L CA -0.186 54.720 54.840 0.110 0.000 0.818 122 L CB 1.557 43.722 42.059 0.176 0.000 1.259 122 L HN 0.591 nan 8.230 nan 0.000 0.418 123 R N 4.521 125.067 120.500 0.076 0.000 2.562 123 R HA 0.683 5.025 4.340 0.003 0.000 0.298 123 R C -1.746 174.634 176.300 0.135 0.000 0.961 123 R CA -0.570 55.552 56.100 0.037 0.000 0.881 123 R CB 1.231 31.537 30.300 0.009 0.000 1.159 123 R HN 0.672 nan 8.270 nan 0.000 0.450 124 F N 0.632 120.555 119.950 -0.044 0.000 2.613 124 F HA 0.489 5.018 4.527 0.003 0.000 0.310 124 F C -1.268 174.475 175.800 -0.095 0.000 1.085 124 F CA -1.249 56.713 58.000 -0.064 0.000 0.945 124 F CB 1.298 40.194 39.000 -0.174 0.000 1.298 124 F HN 0.291 nan 8.300 nan 0.000 0.455 125 K N 2.285 122.668 120.400 -0.029 0.000 2.258 125 K HA 0.668 4.990 4.320 0.003 0.000 0.284 125 K C -0.402 176.081 176.600 -0.195 0.000 1.051 125 K CA -0.503 55.520 56.287 -0.439 0.000 0.923 125 K CB 1.201 33.432 32.500 -0.448 0.000 1.046 125 K HN 0.937 nan 8.250 nan 0.000 0.474 126 A N 4.023 126.647 122.820 -0.327 0.000 3.004 126 A HA 0.073 4.395 4.320 0.003 0.000 0.286 126 A C 1.054 178.576 177.584 -0.103 0.000 1.632 126 A CA -0.330 51.629 52.037 -0.131 0.000 1.339 126 A CB -0.636 18.260 19.000 -0.173 0.000 1.136 126 A HN 0.932 nan 8.150 nan 0.000 0.577 127 T N -1.300 113.210 114.554 -0.073 0.000 3.035 127 T HA 0.076 4.428 4.350 0.003 0.000 0.268 127 T C 0.628 175.333 174.700 0.008 0.000 1.109 127 T CA 0.924 62.995 62.100 -0.048 0.000 1.119 127 T CB -0.205 68.641 68.868 -0.037 0.000 0.900 127 T HN 0.531 nan 8.240 nan 0.000 0.503 128 K N 2.014 122.435 120.400 0.034 0.000 2.371 128 K HA 0.506 4.828 4.320 0.003 0.000 0.251 128 K C -3.143 173.599 176.600 0.237 0.000 0.934 128 K CA -2.518 53.849 56.287 0.132 0.000 0.798 128 K CB 2.370 34.976 32.500 0.176 0.000 1.204 128 K HN -0.012 nan 8.250 nan 0.000 0.427 129 P HA 0.334 nan 4.420 nan 0.000 0.285 129 P C -0.396 176.936 177.300 0.054 0.000 1.259 129 P CA -0.102 63.150 63.100 0.253 0.000 0.794 129 P CB 1.509 33.380 31.700 0.285 0.000 0.940 130 G N 1.150 109.860 108.800 -0.150 0.000 2.337 130 G HA2 0.360 4.322 3.960 0.003 0.000 0.298 130 G HA3 0.360 4.322 3.960 0.003 0.000 0.298 130 G C -1.164 173.336 174.900 -0.666 0.000 1.335 130 G CA -0.453 44.010 45.100 -1.062 0.000 0.875 130 G HN 0.474 nan 8.290 nan 0.000 0.579 131 V N -2.032 117.391 119.914 -0.817 0.000 2.539 131 V HA 0.927 5.049 4.120 0.003 0.000 0.292 131 V C -0.598 175.202 176.094 -0.490 0.000 1.045 131 V CA -0.922 61.163 62.300 -0.357 0.000 0.945 131 V CB 0.944 32.639 31.823 -0.214 0.000 0.993 131 V HN 0.740 nan 8.190 nan 0.000 0.464 132 F N 1.454 121.370 119.950 -0.057 0.000 2.581 132 F HA 0.605 5.134 4.527 0.003 0.000 0.311 132 F C 0.049 175.841 175.800 -0.012 0.000 1.113 132 F CA -0.957 57.053 58.000 0.016 0.000 0.935 132 F CB 2.207 41.252 39.000 0.076 0.000 1.232 132 F HN 0.426 nan 8.300 nan 0.000 0.445 133 V N 3.048 123.035 119.914 0.123 0.000 2.843 133 V HA 0.049 4.171 4.120 0.003 0.000 0.305 133 V C -0.661 175.325 176.094 -0.181 0.000 1.065 133 V CA 0.000 62.224 62.300 -0.128 0.000 1.116 133 V CB 0.399 32.069 31.823 -0.254 0.000 0.968 133 V HN 0.637 nan 8.190 nan 0.000 0.487 134 Y N 2.943 123.091 120.300 -0.253 0.000 2.499 134 Y HA 0.872 5.424 4.550 0.003 0.000 0.347 134 Y C -0.516 175.223 175.900 -0.268 0.000 0.987 134 Y CA -1.404 56.422 58.100 -0.457 0.000 1.044 134 Y CB 1.484 39.463 38.460 -0.800 0.000 1.245 134 Y HN 0.852 nan 8.280 nan 0.000 0.461 135 H N -0.005 119.023 119.070 -0.071 0.000 3.042 135 H HA 0.495 5.052 4.556 0.003 0.000 0.346 135 H C -1.434 174.037 175.328 0.238 0.000 1.294 135 H CA -1.537 54.581 56.048 0.116 0.000 1.141 135 H CB 0.757 30.526 29.762 0.012 0.000 1.872 135 H HN 1.139 nan 8.280 nan 0.000 0.541 136 C N 1.874 121.477 119.300 0.505 0.000 2.657 136 C HA 0.753 5.215 4.460 0.003 0.000 0.404 136 C C 0.710 175.885 174.990 0.308 0.000 1.291 136 C CA 0.715 59.937 59.018 0.340 0.000 2.218 136 C CB -1.014 26.871 27.740 0.242 0.000 2.687 136 C HN 1.024 nan 8.230 nan 0.000 0.634 137 A N 6.125 129.030 122.820 0.142 0.000 3.277 137 A HA 0.505 4.827 4.320 0.003 0.000 0.281 137 A C -2.955 174.637 177.584 0.012 0.000 1.179 137 A CA -0.647 51.468 52.037 0.131 0.000 0.879 137 A CB 0.218 19.334 19.000 0.193 0.000 1.374 137 A HN 0.701 nan 8.150 nan 0.000 0.590 138 P HA 0.360 nan 4.420 nan 0.000 0.276 138 P C -2.670 174.610 177.300 -0.033 0.000 1.243 138 P CA -1.018 62.006 63.100 -0.126 0.000 0.768 138 P CB 0.235 31.744 31.700 -0.319 0.000 0.856 139 P HA -0.007 nan 4.420 nan 0.000 0.262 139 P C 1.150 178.467 177.300 0.028 0.000 1.182 139 P CA 1.444 64.556 63.100 0.021 0.000 0.761 139 P CB 0.045 31.753 31.700 0.015 0.000 0.795 140 G N 2.805 111.634 108.800 0.050 0.000 2.205 140 G HA2 -0.311 3.651 3.960 0.003 0.000 0.261 140 G HA3 -0.311 3.651 3.960 0.003 0.000 0.261 140 G C 0.443 175.411 174.900 0.114 0.000 0.980 140 G CA 0.311 45.447 45.100 0.060 0.000 0.632 140 G HN 0.529 nan 8.290 nan 0.000 0.533 141 M N 0.450 120.140 119.600 0.150 0.000 3.017 141 M HA 0.285 4.767 4.480 0.003 0.000 0.423 141 M C 1.656 178.150 176.300 0.323 0.000 1.395 141 M CA -0.214 55.276 55.300 0.317 0.000 0.816 141 M CB 1.211 34.068 32.600 0.429 0.000 1.440 141 M HN 0.021 nan 8.290 nan 0.000 0.506 142 V N 1.683 121.716 119.914 0.198 0.000 2.237 142 V HA -0.138 3.984 4.120 0.003 0.000 0.245 142 V C -0.545 175.666 176.094 0.195 0.000 1.046 142 V CA 2.024 64.428 62.300 0.173 0.000 1.007 142 V CB -1.536 30.372 31.823 0.142 0.000 0.638 142 V HN 0.335 nan 8.190 nan 0.000 0.445 143 P HA -0.184 nan 4.420 nan 0.000 0.218 143 P C 1.403 178.820 177.300 0.194 0.000 1.149 143 P CA 1.517 64.682 63.100 0.108 0.000 0.817 143 P CB -0.174 31.549 31.700 0.038 0.000 0.785 144 W N 1.232 122.584 121.300 0.086 0.000 2.335 144 W HA -0.171 4.491 4.660 0.003 0.000 0.311 144 W C 2.462 179.065 176.519 0.140 0.000 1.213 144 W CA 1.645 59.044 57.345 0.089 0.000 1.274 144 W CB -1.292 28.269 29.460 0.168 0.000 1.148 144 W HN 0.097 nan 8.180 nan 0.000 0.498 145 H N -1.315 117.759 119.070 0.006 0.000 2.357 145 H HA -0.143 4.415 4.556 0.003 0.000 0.301 145 H C 2.191 177.472 175.328 -0.078 0.000 1.082 145 H CA 1.995 57.958 56.048 -0.142 0.000 1.342 145 H CB -0.482 29.279 29.762 -0.001 0.000 1.389 145 H HN 0.013 nan 8.280 nan 0.000 0.511 146 V N 1.278 121.264 119.914 0.119 0.000 2.295 146 V HA -0.198 3.924 4.120 0.003 0.000 0.246 146 V C 2.729 178.822 176.094 -0.003 0.000 1.049 146 V CA 1.728 64.050 62.300 0.036 0.000 1.024 146 V CB -0.500 31.291 31.823 -0.054 0.000 0.648 146 V HN 0.395 nan 8.190 nan 0.000 0.447 147 V N -2.703 117.230 119.914 0.032 0.000 3.510 147 V HA 0.078 4.200 4.120 0.003 0.000 0.270 147 V C 1.663 177.843 176.094 0.142 0.000 1.201 147 V CA 1.465 63.816 62.300 0.085 0.000 1.166 147 V CB -0.173 31.784 31.823 0.222 0.000 0.825 147 V HN 0.425 nan 8.190 nan 0.000 0.484 148 S N 0.840 116.553 115.700 0.022 0.000 2.605 148 S HA 0.468 4.940 4.470 0.003 0.000 0.217 148 S C 1.581 176.232 174.600 0.085 0.000 0.958 148 S CA 0.697 58.910 58.200 0.021 0.000 0.919 148 S CB 0.215 63.214 63.200 -0.336 0.000 0.780 148 S HN 1.330 nan 8.310 nan 0.000 0.507 149 G N 1.460 110.284 108.800 0.040 0.000 2.159 149 G HA2 -0.245 3.717 3.960 0.003 0.000 0.227 149 G HA3 -0.245 3.717 3.960 0.003 0.000 0.227 149 G C 0.228 175.121 174.900 -0.012 0.000 0.986 149 G CA -0.011 45.096 45.100 0.012 0.000 0.651 149 G HN 0.479 nan 8.290 nan 0.000 0.523 150 M N 1.759 121.338 119.600 -0.034 0.000 3.586 150 M HA 0.403 4.885 4.480 0.003 0.000 0.225 150 M C 0.311 176.743 176.300 0.220 0.000 1.428 150 M CA 0.207 55.478 55.300 -0.048 0.000 1.613 150 M CB -0.677 31.812 32.600 -0.184 0.000 1.063 150 M HN 0.574 nan 8.290 nan 0.000 0.593 151 N N -0.388 118.439 118.700 0.212 0.000 2.710 151 N HA 0.873 5.615 4.740 0.003 0.000 0.257 151 N C -0.767 174.626 175.510 -0.193 0.000 1.327 151 N CA -0.864 52.230 53.050 0.073 0.000 0.861 151 N CB 1.415 39.903 38.487 0.001 0.000 1.532 151 N HN 0.152 nan 8.380 nan 0.000 0.499 152 G N -0.785 107.532 108.800 -0.806 0.000 2.793 152 G HA2 0.877 4.839 3.960 0.003 0.000 0.248 152 G HA3 0.877 4.839 3.960 0.003 0.000 0.248 152 G C -1.754 172.639 174.900 -0.845 0.000 1.198 152 G CA -0.287 44.334 45.100 -0.798 0.000 0.865 152 G HN 1.055 nan 8.290 nan 0.000 0.534 153 A N -0.955 121.461 122.820 -0.673 0.000 2.609 153 A HA 0.813 5.135 4.320 0.003 0.000 0.291 153 A C -1.012 176.552 177.584 -0.033 0.000 1.096 153 A CA -0.201 51.644 52.037 -0.319 0.000 0.684 153 A CB 1.239 20.009 19.000 -0.382 0.000 1.282 153 A HN 1.852 nan 8.150 nan 0.000 0.412 154 I N -1.731 118.905 120.570 0.110 0.000 3.002 154 I HA 0.856 5.028 4.170 0.003 0.000 0.310 154 I C -0.685 175.466 176.117 0.057 0.000 1.087 154 I CA -1.138 60.216 61.300 0.089 0.000 1.017 154 I CB 2.211 40.329 38.000 0.197 0.000 1.226 154 I HN 0.773 nan 8.210 nan 0.000 0.443 155 M N 4.641 124.244 119.600 0.004 0.000 2.253 155 M HA 0.554 5.036 4.480 0.003 0.000 0.314 155 M C -1.840 174.498 176.300 0.064 0.000 1.019 155 M CA -0.715 54.604 55.300 0.032 0.000 0.932 155 M CB 1.847 34.420 32.600 -0.045 0.000 1.606 155 M HN 0.544 nan 8.290 nan 0.000 0.430 156 V N 6.754 126.767 119.914 0.165 0.000 2.277 156 V HA 0.331 4.453 4.120 0.003 0.000 0.269 156 V C -0.043 176.165 176.094 0.190 0.000 1.036 156 V CA -0.597 61.784 62.300 0.135 0.000 0.821 156 V CB 0.700 32.637 31.823 0.190 0.000 1.052 156 V HN 0.827 nan 8.190 nan 0.000 0.462 157 L N 7.001 128.228 121.223 0.008 0.000 2.439 157 L HA 0.326 4.668 4.340 0.003 0.000 0.269 157 L C -2.053 174.894 176.870 0.128 0.000 1.179 157 L CA -1.520 53.324 54.840 0.008 0.000 0.828 157 L CB 0.912 42.825 42.059 -0.242 0.000 1.106 157 L HN 0.364 nan 8.230 nan 0.000 0.467 158 P HA 0.061 nan 4.420 nan 0.000 0.269 158 P C 0.038 177.471 177.300 0.222 0.000 1.209 158 P CA -0.131 63.062 63.100 0.155 0.000 0.776 158 P CB 0.474 32.236 31.700 0.104 0.000 0.876 159 R N 1.668 122.272 120.500 0.173 0.000 2.127 159 R HA -0.141 4.201 4.340 0.003 0.000 0.238 159 R C 0.751 177.081 176.300 0.050 0.000 1.134 159 R CA 1.207 57.367 56.100 0.101 0.000 0.975 159 R CB -0.196 30.122 30.300 0.031 0.000 0.865 159 R HN 0.538 nan 8.270 nan 0.000 0.447 160 E N 0.174 120.430 120.200 0.094 0.000 2.394 160 E HA 0.168 4.520 4.350 0.003 0.000 0.191 160 E C 0.701 177.365 176.600 0.106 0.000 1.044 160 E CA 0.245 56.710 56.400 0.108 0.000 0.939 160 E CB 0.379 30.171 29.700 0.154 0.000 1.089 160 E HN 0.423 nan 8.360 nan 0.000 0.456 161 G N 0.824 109.655 108.800 0.052 0.000 2.782 161 G HA2 -0.281 3.681 3.960 0.003 0.000 0.228 161 G HA3 -0.281 3.681 3.960 0.003 0.000 0.228 161 G C -0.268 174.486 174.900 -0.243 0.000 1.372 161 G CA -0.541 44.502 45.100 -0.096 0.000 0.862 161 G HN 0.192 nan 8.290 nan 0.000 0.547 162 L N 0.438 121.423 121.223 -0.396 0.000 2.436 162 L HA 0.652 4.994 4.340 0.003 0.000 0.265 162 L C 0.664 177.177 176.870 -0.594 0.000 1.168 162 L CA -0.449 54.109 54.840 -0.470 0.000 0.815 162 L CB 1.007 42.788 42.059 -0.464 0.000 1.109 162 L HN 0.710 nan 8.230 nan 0.000 0.462 163 H N -1.392 117.614 119.070 -0.107 0.000 2.928 163 H HA 0.292 4.850 4.556 0.003 0.000 0.371 163 H C -0.953 174.350 175.328 -0.042 0.000 1.186 163 H CA -0.987 55.009 56.048 -0.088 0.000 1.134 163 H CB 1.354 31.087 29.762 -0.048 0.000 1.824 163 H HN 0.617 nan 8.280 nan 0.000 0.554 164 D N -0.064 120.304 120.400 -0.053 0.000 2.433 164 D HA 0.121 4.763 4.640 0.003 0.000 0.255 164 D C 1.492 177.822 176.300 0.049 0.000 1.226 164 D CA -0.373 53.563 54.000 -0.106 0.000 1.015 164 D CB 0.215 40.904 40.800 -0.185 0.000 1.091 164 D HN 0.683 nan 8.370 nan 0.000 0.527 165 G N -1.260 107.572 108.800 0.054 0.000 2.708 165 G HA2 -0.169 3.793 3.960 0.003 0.000 0.210 165 G HA3 -0.169 3.793 3.960 0.003 0.000 0.210 165 G C 0.894 175.818 174.900 0.039 0.000 1.141 165 G CA 0.136 45.268 45.100 0.054 0.000 0.788 165 G HN 0.483 nan 8.290 nan 0.000 0.531 166 K N -0.717 119.703 120.400 0.035 0.000 2.374 166 K HA 0.319 4.641 4.320 0.003 0.000 0.202 166 K C 1.453 178.061 176.600 0.013 0.000 1.040 166 K CA 0.296 56.596 56.287 0.020 0.000 1.085 166 K CB 1.042 33.554 32.500 0.020 0.000 0.873 166 K HN 0.201 nan 8.250 nan 0.000 0.539 167 G N 1.930 110.745 108.800 0.024 0.000 2.175 167 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 167 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 167 G C -0.132 174.821 174.900 0.088 0.000 0.982 167 G CA -0.181 44.922 45.100 0.005 0.000 0.641 167 G HN 0.041 nan 8.290 nan 0.000 0.527 168 K N 1.114 121.551 120.400 0.062 0.000 2.350 168 K HA 0.620 4.942 4.320 0.003 0.000 0.279 168 K C 0.825 177.436 176.600 0.018 0.000 1.027 168 K CA 0.394 56.706 56.287 0.042 0.000 0.969 168 K CB 0.978 33.469 32.500 -0.016 0.000 0.954 168 K HN 0.776 nan 8.250 nan 0.000 0.474 169 A N 3.805 126.612 122.820 -0.022 0.000 2.477 169 A HA 0.275 4.597 4.320 0.003 0.000 0.246 169 A C -0.126 177.263 177.584 -0.324 0.000 1.078 169 A CA -0.190 51.683 52.037 -0.274 0.000 0.770 169 A CB -0.125 18.744 19.000 -0.218 0.000 1.011 169 A HN 0.624 nan 8.150 nan 0.000 0.494 170 L N 2.881 123.835 121.223 -0.448 0.000 2.318 170 L HA 0.374 4.716 4.340 0.003 0.000 0.277 170 L C -0.338 176.405 176.870 -0.211 0.000 1.008 170 L CA -0.170 54.361 54.840 -0.514 0.000 0.846 170 L CB 1.850 43.331 42.059 -0.963 0.000 1.220 170 L HN 0.684 nan 8.230 nan 0.000 0.423 171 T N 1.794 116.348 114.554 -0.001 0.000 2.772 171 T HA 0.418 4.769 4.350 0.003 0.000 0.288 171 T C -0.486 174.351 174.700 0.229 0.000 0.994 171 T CA -0.454 61.645 62.100 -0.001 0.000 0.951 171 T CB 0.411 69.224 68.868 -0.092 0.000 0.933 171 T HN 0.285 nan 8.240 nan 0.000 0.447 172 Y N 0.804 121.250 120.300 0.243 0.000 2.304 172 Y HA 0.478 5.030 4.550 0.003 0.000 0.327 172 Y C 0.748 176.645 175.900 -0.006 0.000 1.209 172 Y CA -1.087 57.043 58.100 0.050 0.000 1.299 172 Y CB 0.539 38.979 38.460 -0.032 0.000 1.249 172 Y HN 0.420 nan 8.280 nan 0.000 0.519 173 D N 0.978 121.454 120.400 0.127 0.000 2.271 173 D HA -0.005 4.637 4.640 0.003 0.000 0.206 173 D C 0.091 176.455 176.300 0.107 0.000 0.967 173 D CA 1.000 55.041 54.000 0.068 0.000 0.867 173 D CB 0.319 41.143 40.800 0.040 0.000 0.960 173 D HN 0.747 nan 8.370 nan 0.000 0.509 174 K N -0.259 120.234 120.400 0.155 0.000 2.555 174 K HA 0.569 4.891 4.320 0.003 0.000 0.279 174 K C -1.526 175.053 176.600 -0.036 0.000 0.986 174 K CA -0.843 55.482 56.287 0.064 0.000 0.880 174 K CB 2.372 34.826 32.500 -0.077 0.000 1.474 174 K HN -0.077 nan 8.250 nan 0.000 0.433 175 I N 1.200 121.651 120.570 -0.198 0.000 2.619 175 I HA 0.496 4.668 4.170 0.003 0.000 0.292 175 I C -1.907 173.999 176.117 -0.351 0.000 1.100 175 I CA -0.868 60.253 61.300 -0.300 0.000 1.043 175 I CB 1.649 39.443 38.000 -0.344 0.000 1.239 175 I HN 0.714 nan 8.210 nan 0.000 0.420 176 Y N 5.881 126.154 120.300 -0.045 0.000 2.536 176 Y HA 0.439 4.991 4.550 0.003 0.000 0.347 176 Y C -1.131 174.760 175.900 -0.015 0.000 1.000 176 Y CA -0.524 57.530 58.100 -0.076 0.000 1.051 176 Y CB 1.810 40.183 38.460 -0.146 0.000 1.259 176 Y HN 0.427 nan 8.280 nan 0.000 0.468 177 Y N 2.208 122.509 120.300 0.001 0.000 2.345 177 Y HA 0.655 5.207 4.550 0.003 0.000 0.331 177 Y C -1.494 174.310 175.900 -0.160 0.000 0.959 177 Y CA -1.866 56.193 58.100 -0.069 0.000 1.204 177 Y CB 0.798 39.227 38.460 -0.052 0.000 1.135 177 Y HN 0.346 nan 8.280 nan 0.000 0.477 178 V N 6.649 126.287 119.914 -0.459 0.000 2.333 178 V HA 0.538 4.659 4.120 0.003 0.000 0.274 178 V C 0.570 176.097 176.094 -0.946 0.000 1.028 178 V CA -0.376 61.465 62.300 -0.765 0.000 0.851 178 V CB 0.945 32.277 31.823 -0.819 0.000 1.000 178 V HN 0.991 nan 8.190 nan 0.000 0.456 179 G N 3.568 111.785 108.800 -0.972 0.000 2.322 179 G HA2 0.536 4.498 3.960 0.003 0.000 0.309 179 G HA3 0.536 4.498 3.960 0.003 0.000 0.309 179 G C -0.554 174.171 174.900 -0.292 0.000 1.121 179 G CA -0.325 44.413 45.100 -0.603 0.000 0.886 179 G HN 0.700 nan 8.290 nan 0.000 0.447 180 E N 1.167 121.288 120.200 -0.131 0.000 2.175 180 E HA 0.432 4.784 4.350 0.003 0.000 0.278 180 E C -0.824 175.740 176.600 -0.061 0.000 0.969 180 E CA -0.693 55.758 56.400 0.085 0.000 0.796 180 E CB 1.300 31.197 29.700 0.329 0.000 1.104 180 E HN 0.328 nan 8.360 nan 0.000 0.395 181 Q N 3.538 123.235 119.800 -0.172 0.000 2.310 181 Q HA 0.195 4.537 4.340 0.003 0.000 0.270 181 Q C -1.768 173.954 176.000 -0.464 0.000 1.025 181 Q CA -0.835 54.727 55.803 -0.401 0.000 0.772 181 Q CB 1.298 29.619 28.738 -0.696 0.000 1.253 181 Q HN 0.549 nan 8.270 nan 0.000 0.450 182 D N 3.361 123.544 120.400 -0.361 0.000 2.295 182 D HA 0.258 4.900 4.640 0.003 0.000 0.248 182 D C -0.755 175.292 176.300 -0.422 0.000 1.154 182 D CA -0.060 53.742 54.000 -0.329 0.000 0.857 182 D CB 0.363 41.080 40.800 -0.138 0.000 1.117 182 D HN 0.209 nan 8.370 nan 0.000 0.468 183 F N 1.013 120.794 119.950 -0.281 0.000 2.507 183 F HA 0.373 4.902 4.527 0.003 0.000 0.327 183 F C -0.360 175.182 175.800 -0.430 0.000 1.068 183 F CA -1.073 56.809 58.000 -0.195 0.000 0.965 183 F CB 1.518 40.420 39.000 -0.163 0.000 1.192 183 F HN 0.194 nan 8.300 nan 0.000 0.476 184 Y N 1.391 121.864 120.300 0.288 0.000 2.662 184 Y HA 0.465 5.017 4.550 0.003 0.000 0.358 184 Y C -0.689 175.325 175.900 0.190 0.000 1.041 184 Y CA -0.929 57.292 58.100 0.202 0.000 1.184 184 Y CB 0.916 39.460 38.460 0.139 0.000 1.114 184 Y HN 0.132 nan 8.280 nan 0.000 0.650 185 V N 4.045 124.125 119.914 0.276 0.000 2.406 185 V HA 0.323 4.445 4.120 0.003 0.000 0.272 185 V C -2.152 174.171 176.094 0.383 0.000 1.043 185 V CA -2.314 60.136 62.300 0.250 0.000 0.915 185 V CB 1.078 32.914 31.823 0.023 0.000 0.988 185 V HN 0.361 nan 8.190 nan 0.000 0.466 186 P HA 0.248 nan 4.420 nan 0.000 0.267 186 P C -0.430 177.040 177.300 0.283 0.000 1.200 186 P CA 0.004 63.281 63.100 0.296 0.000 0.772 186 P CB 0.557 32.455 31.700 0.329 0.000 0.855 187 R N 1.366 121.952 120.500 0.143 0.000 2.740 187 R HA 0.376 4.718 4.340 0.003 0.000 0.282 187 R C -0.050 176.255 176.300 0.009 0.000 0.969 187 R CA -0.859 55.246 56.100 0.009 0.000 0.918 187 R CB 1.093 31.318 30.300 -0.125 0.000 1.175 187 R HN 0.493 nan 8.270 nan 0.000 0.464 188 D N -0.082 120.303 120.400 -0.026 0.000 2.433 188 D HA -0.063 4.579 4.640 0.003 0.000 0.255 188 D C 0.647 176.928 176.300 -0.032 0.000 1.226 188 D CA -0.502 53.485 54.000 -0.021 0.000 1.015 188 D CB 0.467 41.249 40.800 -0.030 0.000 1.091 188 D HN 0.662 nan 8.370 nan 0.000 0.527 189 E N -0.897 119.289 120.200 -0.023 0.000 2.409 189 E HA -0.163 4.189 4.350 0.003 0.000 0.198 189 E C 0.579 177.158 176.600 -0.036 0.000 1.024 189 E CA 0.485 56.871 56.400 -0.025 0.000 0.861 189 E CB -0.418 29.273 29.700 -0.016 0.000 0.788 189 E HN 0.267 nan 8.360 nan 0.000 0.521 190 N N 0.530 119.204 118.700 -0.044 0.000 2.398 190 N HA 0.035 4.777 4.740 0.003 0.000 0.188 190 N C 1.016 176.481 175.510 -0.075 0.000 1.122 190 N CA 0.940 53.960 53.050 -0.050 0.000 0.866 190 N CB 1.103 39.564 38.487 -0.043 0.000 0.970 190 N HN 0.466 nan 8.380 nan 0.000 0.462 191 G N 0.699 109.439 108.800 -0.100 0.000 2.157 191 G HA2 -0.276 3.686 3.960 0.003 0.000 0.239 191 G HA3 -0.276 3.686 3.960 0.003 0.000 0.239 191 G C 0.016 174.763 174.900 -0.256 0.000 0.982 191 G CA -0.056 44.946 45.100 -0.164 0.000 0.650 191 G HN 0.254 nan 8.290 nan 0.000 0.527 192 K N 0.171 120.464 120.400 -0.179 0.000 2.205 192 K HA 0.564 4.886 4.320 0.003 0.000 0.279 192 K C 0.195 176.705 176.600 -0.151 0.000 1.027 192 K CA -0.550 55.640 56.287 -0.161 0.000 0.932 192 K CB 0.376 32.837 32.500 -0.064 0.000 1.032 192 K HN 0.277 nan 8.250 nan 0.000 0.466 193 Y N 2.016 122.327 120.300 0.018 0.000 2.511 193 Y HA -0.000 4.552 4.550 0.003 0.000 0.332 193 Y C 0.759 176.656 175.900 -0.005 0.000 1.177 193 Y CA 0.156 58.276 58.100 0.033 0.000 1.422 193 Y CB 0.586 39.077 38.460 0.051 0.000 1.271 193 Y HN 0.282 nan 8.280 nan 0.000 0.550 194 K N 3.671 124.166 120.400 0.159 0.000 2.118 194 K HA 0.352 4.674 4.320 0.003 0.000 0.264 194 K C -0.635 175.900 176.600 -0.108 0.000 1.000 194 K CA -0.763 55.492 56.287 -0.052 0.000 0.929 194 K CB 0.886 33.299 32.500 -0.144 0.000 1.021 194 K HN 0.517 nan 8.250 nan 0.000 0.463 195 K N 1.692 121.917 120.400 -0.291 0.000 2.259 195 K HA 0.411 4.732 4.320 0.003 0.000 0.249 195 K C -1.266 175.082 176.600 -0.420 0.000 0.942 195 K CA -0.766 55.411 56.287 -0.184 0.000 0.816 195 K CB 1.341 33.802 32.500 -0.065 0.000 1.155 195 K HN 0.380 nan 8.250 nan 0.000 0.428 196 Y N 0.029 120.431 120.300 0.171 0.000 2.512 196 Y HA 0.156 4.708 4.550 0.003 0.000 0.348 196 Y C 1.065 177.102 175.900 0.229 0.000 0.990 196 Y CA -0.809 57.388 58.100 0.162 0.000 1.033 196 Y CB 1.942 40.468 38.460 0.110 0.000 1.259 196 Y HN 0.633 nan 8.280 nan 0.000 0.461 197 E N 1.497 121.853 120.200 0.259 0.000 2.046 197 E HA 0.072 4.424 4.350 0.003 0.000 0.190 197 E C 0.061 176.769 176.600 0.180 0.000 0.982 197 E CA 1.049 57.562 56.400 0.189 0.000 0.800 197 E CB 0.205 29.972 29.700 0.111 0.000 0.756 197 E HN 0.548 nan 8.360 nan 0.000 0.449 198 A N 0.266 123.097 122.820 0.018 0.000 2.423 198 A HA 0.401 4.723 4.320 0.003 0.000 0.304 198 A C -2.213 175.098 177.584 -0.456 0.000 1.104 198 A CA -1.440 50.521 52.037 -0.127 0.000 0.757 198 A CB 1.046 20.037 19.000 -0.015 0.000 1.313 198 A HN -0.205 nan 8.150 nan 0.000 0.423 199 P HA -0.137 nan 4.420 nan 0.000 0.215 199 P C 1.650 179.010 177.300 0.100 0.000 1.157 199 P CA 2.285 65.228 63.100 -0.262 0.000 0.874 199 P CB 0.082 31.771 31.700 -0.019 0.000 0.790 200 G N -0.111 108.763 108.800 0.123 0.000 2.432 200 G HA2 -0.240 3.722 3.960 0.003 0.000 0.219 200 G HA3 -0.240 3.722 3.960 0.003 0.000 0.219 200 G C 1.150 176.022 174.900 -0.048 0.000 1.135 200 G CA 0.786 45.930 45.100 0.072 0.000 0.767 200 G HN 0.190 nan 8.290 nan 0.000 0.550 201 D N 0.957 121.321 120.400 -0.059 0.000 2.218 201 D HA -0.030 4.612 4.640 0.003 0.000 0.204 201 D C 2.555 178.726 176.300 -0.215 0.000 0.976 201 D CA 1.126 55.107 54.000 -0.031 0.000 0.853 201 D CB -0.146 40.721 40.800 0.112 0.000 0.939 201 D HN 0.380 nan 8.370 nan 0.000 0.481 202 A N -0.518 122.004 122.820 -0.497 0.000 2.218 202 A HA -0.027 4.294 4.320 0.003 0.000 0.209 202 A C 1.796 179.124 177.584 -0.428 0.000 1.168 202 A CA -0.090 51.358 52.037 -0.983 0.000 0.804 202 A CB -0.469 17.936 19.000 -0.992 0.000 0.834 202 A HN 0.199 nan 8.150 nan 0.000 0.482 203 Y N 1.202 121.234 120.300 -0.447 0.000 2.053 203 Y HA -0.294 4.258 4.550 0.003 0.000 0.277 203 Y C 2.258 177.886 175.900 -0.452 0.000 1.159 203 Y CA 2.575 60.260 58.100 -0.693 0.000 1.125 203 Y CB -0.185 37.713 38.460 -0.937 0.000 0.969 203 Y HN 0.464 nan 8.280 nan 0.000 0.492 204 E N -0.383 119.735 120.200 -0.136 0.000 2.051 204 E HA -0.228 4.124 4.350 0.003 0.000 0.192 204 E C 1.811 178.322 176.600 -0.149 0.000 0.991 204 E CA 1.350 57.682 56.400 -0.114 0.000 0.799 204 E CB -0.197 29.498 29.700 -0.008 0.000 0.748 204 E HN 0.559 nan 8.360 nan 0.000 0.449 205 D N -0.077 120.262 120.400 -0.102 0.000 2.144 205 D HA -0.102 4.540 4.640 0.003 0.000 0.199 205 D C 1.924 178.197 176.300 -0.044 0.000 0.984 205 D CA 1.184 55.172 54.000 -0.020 0.000 0.834 205 D CB -0.348 40.517 40.800 0.108 0.000 0.955 205 D HN 0.104 nan 8.370 nan 0.000 0.465 206 T N 0.371 114.844 114.554 -0.135 0.000 2.812 206 T HA -0.058 4.294 4.350 0.003 0.000 0.264 206 T C 2.277 176.894 174.700 -0.138 0.000 1.042 206 T CA 0.537 62.598 62.100 -0.066 0.000 1.140 206 T CB -0.247 68.614 68.868 -0.012 0.000 0.870 206 T HN -0.031 nan 8.240 nan 0.000 0.445 207 V N 1.796 121.507 119.914 -0.340 0.000 2.392 207 V HA -0.202 3.920 4.120 0.003 0.000 0.249 207 V C 2.487 178.481 176.094 -0.166 0.000 1.059 207 V CA 1.680 63.787 62.300 -0.323 0.000 1.051 207 V CB -0.575 30.967 31.823 -0.467 0.000 0.658 207 V HN 0.454 nan 8.190 nan 0.000 0.455 208 K N 0.033 120.367 120.400 -0.111 0.000 2.063 208 K HA -0.173 4.149 4.320 0.003 0.000 0.208 208 K C 2.015 178.612 176.600 -0.006 0.000 1.048 208 K CA 1.795 58.055 56.287 -0.044 0.000 0.928 208 K CB -0.188 32.303 32.500 -0.015 0.000 0.713 208 K HN 0.349 nan 8.250 nan 0.000 0.442 209 V N 1.332 121.266 119.914 0.033 0.000 2.358 209 V HA -0.258 3.864 4.120 0.003 0.000 0.246 209 V C 2.341 178.496 176.094 0.101 0.000 1.047 209 V CA 1.884 64.258 62.300 0.122 0.000 1.035 209 V CB -0.407 31.552 31.823 0.226 0.000 0.658 209 V HN 0.382 nan 8.190 nan 0.000 0.452 210 M N -0.477 119.069 119.600 -0.089 0.000 2.108 210 M HA -0.213 4.269 4.480 0.003 0.000 0.261 210 M C 2.348 178.519 176.300 -0.214 0.000 1.066 210 M CA 1.908 56.956 55.300 -0.421 0.000 1.107 210 M CB -0.491 31.840 32.600 -0.448 0.000 1.356 210 M HN 0.184 nan 8.290 nan 0.000 0.406 211 R N -0.314 120.122 120.500 -0.107 0.000 2.237 211 R HA -0.082 4.260 4.340 0.003 0.000 0.219 211 R C 2.155 178.450 176.300 -0.009 0.000 1.080 211 R CA 1.661 57.727 56.100 -0.057 0.000 0.995 211 R CB -0.677 29.595 30.300 -0.046 0.000 0.875 211 R HN 0.537 nan 8.270 nan 0.000 0.462 212 T N -1.484 113.086 114.554 0.027 0.000 3.085 212 T HA 0.046 4.398 4.350 0.003 0.000 0.263 212 T C 1.103 175.852 174.700 0.082 0.000 1.127 212 T CA 0.263 62.398 62.100 0.058 0.000 1.103 212 T CB -0.193 68.727 68.868 0.086 0.000 0.921 212 T HN 0.287 nan 8.240 nan 0.000 0.510 213 L N 0.221 121.499 121.223 0.091 0.000 4.179 213 L HA -0.143 4.199 4.340 0.003 0.000 0.418 213 L C -0.460 176.541 176.870 0.217 0.000 1.168 213 L CA 0.623 55.544 54.840 0.135 0.000 0.972 213 L CB -2.829 39.275 42.059 0.074 0.000 2.005 213 L HN 0.384 nan 8.230 nan 0.000 0.935 214 T N 0.440 115.156 114.554 0.271 0.000 2.934 214 T HA 0.440 4.792 4.350 0.003 0.000 0.328 214 T C -2.215 172.563 174.700 0.130 0.000 1.068 214 T CA -1.066 61.135 62.100 0.167 0.000 1.018 214 T CB 1.872 70.798 68.868 0.098 0.000 1.009 214 T HN -0.061 nan 8.240 nan 0.000 0.471 215 P HA 0.138 nan 4.420 nan 0.000 0.271 215 P C 1.124 178.304 177.300 -0.200 0.000 1.218 215 P CA -0.242 62.539 63.100 -0.532 0.000 0.780 215 P CB 0.707 32.078 31.700 -0.549 0.000 0.901 216 T N -1.361 113.121 114.554 -0.120 0.000 3.014 216 T HA 0.005 4.357 4.350 0.003 0.000 0.263 216 T C 0.259 174.829 174.700 -0.217 0.000 1.078 216 T CA 0.921 63.019 62.100 -0.003 0.000 1.135 216 T CB -0.528 68.501 68.868 0.268 0.000 0.895 216 T HN 0.495 nan 8.240 nan 0.000 0.480 217 H N -0.758 118.246 119.070 -0.111 0.000 2.930 217 H HA 0.716 5.273 4.556 0.003 0.000 0.371 217 H C -1.473 173.770 175.328 -0.142 0.000 1.169 217 H CA -0.897 55.098 56.048 -0.088 0.000 1.157 217 H CB 2.282 32.034 29.762 -0.016 0.000 1.789 217 H HN 0.025 nan 8.280 nan 0.000 0.547 218 V N 3.050 122.923 119.914 -0.067 0.000 2.447 218 V HA 0.511 4.633 4.120 0.003 0.000 0.292 218 V C -0.582 175.362 176.094 -0.251 0.000 1.021 218 V CA -0.777 61.417 62.300 -0.176 0.000 0.850 218 V CB 1.363 33.066 31.823 -0.200 0.000 1.005 218 V HN 0.686 nan 8.190 nan 0.000 0.426 219 V N 1.266 121.038 119.914 -0.238 0.000 3.040 219 V HA 0.792 4.914 4.120 0.003 0.000 0.312 219 V C -1.248 174.744 176.094 -0.170 0.000 1.115 219 V CA -0.813 61.337 62.300 -0.252 0.000 0.998 219 V CB 2.466 34.263 31.823 -0.043 0.000 1.042 219 V HN 0.425 nan 8.190 nan 0.000 0.433 220 F N 1.492 121.366 119.950 -0.125 0.000 2.443 220 F HA 0.573 5.102 4.527 0.003 0.000 0.335 220 F C 1.234 176.932 175.800 -0.170 0.000 1.104 220 F CA -0.786 57.109 58.000 -0.176 0.000 1.013 220 F CB 0.664 39.563 39.000 -0.167 0.000 1.136 220 F HN 0.937 nan 8.300 nan 0.000 0.470 221 N N 1.496 120.186 118.700 -0.016 0.000 2.721 221 N HA -0.240 4.502 4.740 0.003 0.000 0.249 221 N C 1.010 176.512 175.510 -0.013 0.000 1.072 221 N CA 0.640 53.647 53.050 -0.071 0.000 0.710 221 N CB -0.685 37.747 38.487 -0.093 0.000 0.993 221 N HN 1.177 nan 8.380 nan 0.000 0.547 222 G N -2.079 106.732 108.800 0.019 0.000 2.176 222 G HA2 -0.039 3.923 3.960 0.003 0.000 0.253 222 G HA3 -0.039 3.923 3.960 0.003 0.000 0.253 222 G C -0.033 174.938 174.900 0.117 0.000 0.979 222 G CA 0.653 45.815 45.100 0.103 0.000 0.641 222 G HN 1.331 nan 8.290 nan 0.000 0.530 223 A N -1.338 121.512 122.820 0.050 0.000 2.605 223 A HA 0.756 5.078 4.320 0.003 0.000 0.294 223 A C -0.167 177.403 177.584 -0.024 0.000 1.062 223 A CA 0.088 52.129 52.037 0.006 0.000 0.682 223 A CB 1.101 20.085 19.000 -0.027 0.000 1.278 223 A HN 1.450 nan 8.150 nan 0.000 0.410 224 V N 1.549 121.446 119.914 -0.029 0.000 2.617 224 V HA 0.373 4.495 4.120 0.003 0.000 0.304 224 V C 1.718 177.776 176.094 -0.060 0.000 1.040 224 V CA 2.056 64.324 62.300 -0.053 0.000 1.149 224 V CB 0.452 32.263 31.823 -0.020 0.000 0.914 224 V HN 2.472 nan 8.190 nan 0.000 0.487 225 G N 3.919 112.667 108.800 -0.088 0.000 2.166 225 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 225 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 225 G C 0.993 175.848 174.900 -0.075 0.000 0.986 225 G CA 0.564 45.610 45.100 -0.090 0.000 0.683 225 G HN 1.431 nan 8.290 nan 0.000 0.527 226 A N -0.656 122.130 122.820 -0.057 0.000 2.019 226 A HA 0.326 4.648 4.320 0.003 0.000 0.219 226 A C 1.877 179.420 177.584 -0.068 0.000 1.164 226 A CA 1.595 53.605 52.037 -0.045 0.000 0.644 226 A CB -0.107 18.875 19.000 -0.029 0.000 0.805 226 A HN 0.938 nan 8.150 nan 0.000 0.449 227 L N 0.667 121.839 121.223 -0.085 0.000 3.141 227 L HA 0.200 4.542 4.340 0.003 0.000 0.267 227 L C 0.388 177.154 176.870 -0.174 0.000 1.281 227 L CA -0.010 54.743 54.840 -0.146 0.000 1.037 227 L CB -0.044 41.911 42.059 -0.174 0.000 1.407 227 L HN 0.431 nan 8.230 nan 0.000 0.566 228 T N -4.282 110.172 114.554 -0.167 0.000 2.910 228 T HA 0.805 5.157 4.350 0.003 0.000 0.287 228 T C 0.745 175.422 174.700 -0.039 0.000 1.050 228 T CA 0.076 62.043 62.100 -0.222 0.000 1.011 228 T CB 2.547 71.153 68.868 -0.436 0.000 1.195 228 T HN 0.274 nan 8.240 nan 0.000 0.540 229 G N 1.274 110.124 108.800 0.085 0.000 2.591 229 G HA2 -0.296 3.666 3.960 0.003 0.000 0.298 229 G HA3 -0.296 3.666 3.960 0.003 0.000 0.298 229 G C 0.373 175.311 174.900 0.065 0.000 1.195 229 G CA 0.603 45.757 45.100 0.089 0.000 0.989 229 G HN 0.822 nan 8.290 nan 0.000 0.551 230 D N 1.238 121.664 120.400 0.043 0.000 2.378 230 D HA 0.060 4.702 4.640 0.003 0.000 0.227 230 D C 1.847 178.169 176.300 0.036 0.000 1.012 230 D CA 1.002 55.027 54.000 0.041 0.000 0.905 230 D CB 0.068 40.890 40.800 0.036 0.000 0.895 230 D HN 0.538 nan 8.370 nan 0.000 0.532 231 K N 0.168 120.576 120.400 0.014 0.000 2.478 231 K HA 0.324 4.645 4.320 0.003 0.000 0.205 231 K C 0.315 176.869 176.600 -0.077 0.000 1.033 231 K CA -0.307 55.977 56.287 -0.006 0.000 1.091 231 K CB 1.436 33.929 32.500 -0.011 0.000 0.844 231 K HN -0.076 nan 8.250 nan 0.000 0.507 232 A N 1.397 124.183 122.820 -0.056 0.000 2.520 232 A HA 0.127 4.449 4.320 0.003 0.000 0.235 232 A C 0.351 177.779 177.584 -0.260 0.000 1.065 232 A CA 0.100 52.064 52.037 -0.121 0.000 0.764 232 A CB 0.032 19.046 19.000 0.023 0.000 1.002 232 A HN 0.249 nan 8.150 nan 0.000 0.502 233 M N 1.259 120.496 119.600 -0.605 0.000 2.226 233 M HA 0.341 4.823 4.480 0.003 0.000 0.324 233 M C 0.789 176.864 176.300 -0.374 0.000 1.112 233 M CA 0.428 55.197 55.300 -0.884 0.000 1.176 233 M CB 0.796 32.170 32.600 -2.045 0.000 1.430 233 M HN 0.876 nan 8.290 nan 0.000 0.462 234 T N -0.811 113.739 114.554 -0.006 0.000 2.916 234 T HA 0.942 5.294 4.350 0.003 0.000 0.292 234 T C -0.855 173.968 174.700 0.206 0.000 1.055 234 T CA -0.847 61.336 62.100 0.138 0.000 1.009 234 T CB 2.057 71.007 68.868 0.137 0.000 1.118 234 T HN 0.892 nan 8.240 nan 0.000 0.497 235 A N 0.517 123.338 122.820 0.003 0.000 2.536 235 A HA 0.981 5.303 4.320 0.003 0.000 0.293 235 A C -1.267 176.233 177.584 -0.141 0.000 1.119 235 A CA -0.695 51.267 52.037 -0.124 0.000 0.654 235 A CB 0.824 19.501 19.000 -0.539 0.000 1.291 235 A HN 1.829 nan 8.150 nan 0.000 0.439 236 A N -0.446 122.316 122.820 -0.098 0.000 2.454 236 A HA 0.700 5.022 4.320 0.003 0.000 0.302 236 A C -0.463 177.127 177.584 0.009 0.000 1.079 236 A CA -0.497 51.523 52.037 -0.029 0.000 0.731 236 A CB 1.019 20.027 19.000 0.015 0.000 1.299 236 A HN 1.675 nan 8.150 nan 0.000 0.413 237 V N 1.535 121.480 119.914 0.051 0.000 2.644 237 V HA 0.355 4.477 4.120 0.003 0.000 0.305 237 V C 1.645 177.771 176.094 0.054 0.000 1.053 237 V CA 2.211 64.560 62.300 0.082 0.000 1.186 237 V CB 0.191 32.059 31.823 0.076 0.000 0.895 237 V HN 2.170 nan 8.190 nan 0.000 0.490 238 G N 3.496 112.322 108.800 0.044 0.000 2.241 238 G HA2 -0.245 3.717 3.960 0.003 0.000 0.244 238 G HA3 -0.245 3.717 3.960 0.003 0.000 0.244 238 G C 0.217 175.133 174.900 0.026 0.000 0.998 238 G CA 0.296 45.408 45.100 0.021 0.000 0.621 238 G HN 0.735 nan 8.290 nan 0.000 0.519 239 E N 1.063 121.294 120.200 0.053 0.000 2.331 239 E HA 0.500 4.852 4.350 0.003 0.000 0.272 239 E C 0.054 176.677 176.600 0.039 0.000 1.036 239 E CA -0.420 56.013 56.400 0.055 0.000 0.864 239 E CB 0.348 30.088 29.700 0.066 0.000 1.035 239 E HN 0.323 nan 8.360 nan 0.000 0.408 240 K N 2.708 123.096 120.400 -0.021 0.000 2.240 240 K HA 0.356 4.678 4.320 0.003 0.000 0.271 240 K C -1.160 175.307 176.600 -0.222 0.000 1.018 240 K CA -0.635 55.532 56.287 -0.199 0.000 0.874 240 K CB 1.732 34.155 32.500 -0.129 0.000 1.098 240 K HN 0.188 nan 8.250 nan 0.000 0.458 241 V N 4.155 123.885 119.914 -0.307 0.000 2.604 241 V HA 0.339 4.461 4.120 0.003 0.000 0.305 241 V C -0.826 175.094 176.094 -0.290 0.000 1.043 241 V CA -1.065 61.155 62.300 -0.132 0.000 0.888 241 V CB 1.694 33.622 31.823 0.175 0.000 0.995 241 V HN 0.562 nan 8.190 nan 0.000 0.429 242 L N 5.891 126.963 121.223 -0.251 0.000 2.282 242 L HA 0.636 4.978 4.340 0.003 0.000 0.288 242 L C -0.584 176.262 176.870 -0.040 0.000 1.033 242 L CA 0.197 54.921 54.840 -0.193 0.000 0.807 242 L CB 1.082 42.841 42.059 -0.499 0.000 1.209 242 L HN 0.548 nan 8.230 nan 0.000 0.423 243 I N 6.030 126.654 120.570 0.090 0.000 2.382 243 I HA 0.324 4.496 4.170 0.003 0.000 0.285 243 I C -0.639 175.605 176.117 0.211 0.000 1.007 243 I CA -0.785 60.606 61.300 0.152 0.000 1.142 243 I CB 1.564 39.646 38.000 0.136 0.000 1.289 243 I HN 0.220 nan 8.210 nan 0.000 0.453 244 V N 5.643 125.670 119.914 0.188 0.000 2.509 244 V HA 0.272 4.394 4.120 0.003 0.000 0.284 244 V C -0.430 175.868 176.094 0.341 0.000 1.047 244 V CA -0.375 62.069 62.300 0.239 0.000 0.952 244 V CB 1.219 33.127 31.823 0.141 0.000 0.988 244 V HN 0.648 nan 8.190 nan 0.000 0.469 245 H N 2.479 121.701 119.070 0.254 0.000 2.667 245 H HA 0.661 5.219 4.556 0.003 0.000 0.353 245 H C -0.333 175.106 175.328 0.184 0.000 1.072 245 H CA -0.193 55.978 56.048 0.205 0.000 1.214 245 H CB 1.642 31.547 29.762 0.238 0.000 1.600 245 H HN 0.807 nan 8.280 nan 0.000 0.527 246 S N 4.474 120.363 115.700 0.315 0.000 2.599 246 S HA 0.477 4.949 4.470 0.003 0.000 0.294 246 S C -1.188 173.520 174.600 0.179 0.000 1.094 246 S CA -0.954 57.389 58.200 0.239 0.000 0.931 246 S CB 2.479 65.803 63.200 0.207 0.000 1.093 246 S HN 0.601 nan 8.310 nan 0.000 0.488 247 Q N 0.515 120.374 119.800 0.099 0.000 2.406 247 Q HA 0.499 4.841 4.340 0.003 0.000 0.244 247 Q C 0.086 176.086 176.000 -0.000 0.000 0.884 247 Q CA -0.327 55.501 55.803 0.041 0.000 0.813 247 Q CB 1.632 30.392 28.738 0.037 0.000 1.368 247 Q HN 0.977 nan 8.270 nan 0.000 0.439 248 A N 3.175 125.973 122.820 -0.037 0.000 2.119 248 A HA -0.050 4.272 4.320 0.003 0.000 0.216 248 A C 1.211 178.746 177.584 -0.082 0.000 1.152 248 A CA 1.672 53.665 52.037 -0.074 0.000 0.708 248 A CB 0.143 19.065 19.000 -0.131 0.000 0.805 248 A HN 0.629 nan 8.150 nan 0.000 0.460 249 N N -1.901 116.769 118.700 -0.049 0.000 2.266 249 N HA 0.135 4.877 4.740 0.003 0.000 0.217 249 N C 0.172 175.688 175.510 0.010 0.000 1.211 249 N CA 0.002 53.035 53.050 -0.028 0.000 0.881 249 N CB 0.523 38.999 38.487 -0.017 0.000 1.153 249 N HN 0.332 nan 8.380 nan 0.000 0.489 250 R N 0.209 120.713 120.500 0.007 0.000 2.668 250 R HA 0.257 4.599 4.340 0.003 0.000 0.272 250 R C -1.478 174.807 176.300 -0.026 0.000 1.019 250 R CA -0.630 55.482 56.100 0.019 0.000 0.894 250 R CB 0.931 31.260 30.300 0.049 0.000 1.228 250 R HN 0.017 nan 8.270 nan 0.000 0.460 251 D N 1.245 121.627 120.400 -0.030 0.000 2.449 251 D HA 0.085 4.727 4.640 0.003 0.000 0.236 251 D C -0.131 176.070 176.300 -0.165 0.000 1.149 251 D CA 0.877 54.785 54.000 -0.152 0.000 0.878 251 D CB 1.356 42.166 40.800 0.016 0.000 1.198 251 D HN 0.434 nan 8.370 nan 0.000 0.446 252 T N -0.340 114.011 114.554 -0.338 0.000 2.841 252 T HA 0.600 4.952 4.350 0.003 0.000 0.296 252 T C -1.421 173.085 174.700 -0.323 0.000 1.166 252 T CA -1.000 60.957 62.100 -0.238 0.000 1.007 252 T CB 1.036 69.809 68.868 -0.160 0.000 1.253 252 T HN 0.509 nan 8.240 nan 0.000 0.511 253 R N 1.877 122.248 120.500 -0.216 0.000 2.629 253 R HA 0.403 4.745 4.340 0.003 0.000 0.275 253 R C -3.214 172.840 176.300 -0.410 0.000 1.719 253 R CA -1.776 54.217 56.100 -0.179 0.000 1.472 253 R CB 0.760 31.095 30.300 0.058 0.000 1.237 253 R HN 0.314 nan 8.270 nan 0.000 0.589 254 P HA 0.071 nan 4.420 nan 0.000 0.271 254 P C -1.097 175.430 177.300 -1.289 0.000 1.218 254 P CA 0.025 62.480 63.100 -1.076 0.000 0.780 254 P CB 0.507 31.489 31.700 -1.196 0.000 0.901 255 H N 1.205 119.659 119.070 -1.026 0.000 2.947 255 H HA 0.497 5.055 4.556 0.003 0.000 0.354 255 H C -1.675 173.456 175.328 -0.328 0.000 1.085 255 H CA -0.910 54.739 56.048 -0.665 0.000 1.253 255 H CB 0.820 30.447 29.762 -0.226 0.000 1.757 255 H HN 0.179 nan 8.280 nan 0.000 0.523 256 L N 6.833 127.868 121.223 -0.314 0.000 2.270 256 L HA 0.396 4.738 4.340 0.003 0.000 0.286 256 L C -0.949 175.941 176.870 0.033 0.000 1.059 256 L CA -0.114 54.765 54.840 0.065 0.000 0.839 256 L CB -0.174 41.895 42.059 0.016 0.000 1.221 256 L HN 0.621 nan 8.230 nan 0.000 0.431 257 I N 6.474 127.280 120.570 0.394 0.000 2.505 257 I HA 0.266 4.438 4.170 0.003 0.000 0.287 257 I C 1.408 177.701 176.117 0.293 0.000 1.104 257 I CA 0.960 62.513 61.300 0.421 0.000 1.387 257 I CB 0.127 38.353 38.000 0.377 0.000 1.404 257 I HN 0.904 nan 8.210 nan 0.000 0.528 258 G N 4.067 112.966 108.800 0.164 0.000 2.213 258 G HA2 -0.163 3.799 3.960 0.003 0.000 0.226 258 G HA3 -0.163 3.799 3.960 0.003 0.000 0.226 258 G C 0.336 175.350 174.900 0.190 0.000 0.992 258 G CA -0.230 44.917 45.100 0.078 0.000 0.632 258 G HN 0.941 nan 8.290 nan 0.000 0.511 259 G N -1.325 107.487 108.800 0.020 0.000 3.217 259 G HA2 0.759 4.721 3.960 0.003 0.000 0.213 259 G HA3 0.759 4.721 3.960 0.003 0.000 0.213 259 G C -0.844 173.476 174.900 -0.967 0.000 1.294 259 G CA -0.238 44.610 45.100 -0.420 0.000 0.987 259 G HN 0.585 nan 8.290 nan 0.000 0.584 260 H N -2.590 115.920 119.070 -0.933 0.000 2.966 260 H HA 0.554 5.112 4.556 0.003 0.000 0.330 260 H C -0.010 175.012 175.328 -0.511 0.000 1.292 260 H CA -0.189 55.583 56.048 -0.461 0.000 1.127 260 H CB 1.814 31.462 29.762 -0.189 0.000 1.863 260 H HN 0.772 nan 8.280 nan 0.000 0.543 261 G N 0.309 109.027 108.800 -0.137 0.000 2.571 261 G HA2 0.113 4.075 3.960 0.003 0.000 0.327 261 G HA3 0.113 4.075 3.960 0.003 0.000 0.327 261 G C -0.178 174.578 174.900 -0.239 0.000 1.008 261 G CA -0.368 44.457 45.100 -0.458 0.000 1.136 261 G HN 0.576 nan 8.290 nan 0.000 0.444 262 D N 1.239 121.616 120.400 -0.039 0.000 2.104 262 D HA -0.073 4.569 4.640 0.003 0.000 0.194 262 D C -0.083 175.873 176.300 -0.574 0.000 0.994 262 D CA 1.597 55.484 54.000 -0.188 0.000 0.830 262 D CB 0.090 40.901 40.800 0.018 0.000 0.959 262 D HN 0.496 nan 8.370 nan 0.000 0.452 263 Y N -0.935 119.249 120.300 -0.193 0.000 2.373 263 Y HA 0.477 5.029 4.550 0.003 0.000 0.336 263 Y C -0.430 175.129 175.900 -0.568 0.000 0.979 263 Y CA -0.918 56.910 58.100 -0.453 0.000 1.080 263 Y CB 2.322 40.412 38.460 -0.617 0.000 1.190 263 Y HN -0.413 nan 8.280 nan 0.000 0.446 264 V N 2.672 122.274 119.914 -0.519 0.000 2.482 264 V HA 0.215 4.337 4.120 0.003 0.000 0.295 264 V C -1.012 174.870 176.094 -0.354 0.000 1.026 264 V CA -1.172 60.843 62.300 -0.474 0.000 0.856 264 V CB 1.514 32.947 31.823 -0.649 0.000 1.001 264 V HN 0.781 nan 8.190 nan 0.000 0.424 265 W N 4.083 125.387 121.300 0.008 0.000 2.247 265 W HA 0.335 4.997 4.660 0.003 0.000 0.394 265 W C 1.093 177.616 176.519 0.006 0.000 0.939 265 W CA -0.238 57.135 57.345 0.047 0.000 1.548 265 W CB 0.619 30.157 29.460 0.130 0.000 1.610 265 W HN 0.826 nan 8.180 nan 0.000 0.336 266 A N 1.854 124.759 122.820 0.142 0.000 1.969 266 A HA -0.199 4.123 4.320 0.003 0.000 0.218 266 A C 2.124 179.797 177.584 0.147 0.000 1.169 266 A CA 2.257 54.394 52.037 0.167 0.000 0.635 266 A CB -0.623 18.487 19.000 0.182 0.000 0.810 266 A HN 0.482 nan 8.150 nan 0.000 0.445 267 T N -4.417 110.206 114.554 0.116 0.000 3.085 267 T HA 0.349 4.701 4.350 0.003 0.000 0.263 267 T C 1.490 176.167 174.700 -0.039 0.000 1.127 267 T CA 1.183 63.315 62.100 0.053 0.000 1.103 267 T CB -0.136 68.760 68.868 0.046 0.000 0.921 267 T HN 1.708 nan 8.240 nan 0.000 0.510 268 G N 1.300 110.088 108.800 -0.021 0.000 2.179 268 G HA2 -0.209 3.753 3.960 0.003 0.000 0.260 268 G HA3 -0.209 3.753 3.960 0.003 0.000 0.260 268 G C -0.071 174.505 174.900 -0.539 0.000 0.977 268 G CA 0.116 45.086 45.100 -0.217 0.000 0.641 268 G HN 0.621 nan 8.290 nan 0.000 0.533 269 K N 0.125 120.329 120.400 -0.326 0.000 2.265 269 K HA 0.571 4.893 4.320 0.003 0.000 0.267 269 K C 0.648 177.160 176.600 -0.147 0.000 0.994 269 K CA -1.105 54.952 56.287 -0.384 0.000 0.860 269 K CB 0.831 33.219 32.500 -0.187 0.000 1.099 269 K HN 0.152 nan 8.250 nan 0.000 0.448 270 F N 0.649 120.534 119.950 -0.109 0.000 2.502 270 F HA -0.089 4.440 4.527 0.004 0.000 0.298 270 F C 1.454 177.311 175.800 0.095 0.000 1.111 270 F CA 0.226 58.142 58.000 -0.138 0.000 1.445 270 F CB 0.148 38.971 39.000 -0.296 0.000 1.081 270 F HN 0.430 nan 8.300 nan 0.000 0.558 271 N N -0.368 118.467 118.700 0.225 0.000 2.463 271 N HA -0.021 4.721 4.740 0.003 0.000 0.181 271 N C 0.162 175.776 175.510 0.172 0.000 1.078 271 N CA 0.584 53.741 53.050 0.180 0.000 0.902 271 N CB -0.163 38.399 38.487 0.124 0.000 0.970 271 N HN -0.009 nan 8.380 nan 0.000 0.451 272 T N 3.126 117.800 114.554 0.199 0.000 2.728 272 T HA 0.302 4.654 4.350 0.003 0.000 0.296 272 T C -2.484 172.363 174.700 0.244 0.000 0.940 272 T CA -1.307 60.899 62.100 0.177 0.000 1.013 272 T CB 1.757 70.709 68.868 0.139 0.000 0.912 272 T HN -0.044 nan 8.240 nan 0.000 0.484 273 P HA 0.116 nan 4.420 nan 0.000 0.264 273 P C -2.318 174.987 177.300 0.008 0.000 1.183 273 P CA -1.015 62.154 63.100 0.115 0.000 0.763 273 P CB -0.267 31.468 31.700 0.058 0.000 0.807 274 P HA 0.120 nan 4.420 nan 0.000 0.275 274 P C -0.525 176.613 177.300 -0.270 0.000 1.228 274 P CA -0.018 62.780 63.100 -0.504 0.000 0.786 274 P CB 0.711 31.727 31.700 -1.140 0.000 0.927 275 D N 0.407 120.668 120.400 -0.231 0.000 2.357 275 D HA 0.228 4.870 4.640 0.003 0.000 0.242 275 D C 0.217 176.369 176.300 -0.247 0.000 1.153 275 D CA 0.154 54.051 54.000 -0.171 0.000 0.918 275 D CB 0.775 41.513 40.800 -0.103 0.000 1.181 275 D HN 0.173 nan 8.370 nan 0.000 0.435 276 V N -2.287 117.495 119.914 -0.220 0.000 2.914 276 V HA 0.442 4.564 4.120 0.003 0.000 0.314 276 V C -0.382 175.567 176.094 -0.242 0.000 1.084 276 V CA -0.973 61.139 62.300 -0.313 0.000 0.963 276 V CB 2.044 33.660 31.823 -0.345 0.000 1.025 276 V HN 0.508 nan 8.190 nan 0.000 0.432 277 D N 0.179 120.412 120.400 -0.277 0.000 2.870 277 D HA -0.135 4.506 4.640 0.003 0.000 0.228 277 D C 0.224 176.466 176.300 -0.097 0.000 1.147 277 D CA 0.995 54.869 54.000 -0.210 0.000 0.757 277 D CB -0.718 39.959 40.800 -0.205 0.000 1.091 277 D HN 0.808 nan 8.370 nan 0.000 0.429 278 Q N 0.162 119.928 119.800 -0.056 0.000 2.352 278 Q HA 0.130 4.472 4.340 0.003 0.000 0.260 278 Q C 1.779 177.927 176.000 0.246 0.000 0.976 278 Q CA 0.254 56.111 55.803 0.090 0.000 0.881 278 Q CB 0.986 29.777 28.738 0.089 0.000 1.235 278 Q HN 0.601 nan 8.270 nan 0.000 0.419 279 E N 0.841 121.190 120.200 0.248 0.000 2.057 279 E HA 0.034 4.386 4.350 0.003 0.000 0.190 279 E C -0.302 176.407 176.600 0.182 0.000 0.969 279 E CA 0.570 57.097 56.400 0.212 0.000 0.812 279 E CB 0.368 30.193 29.700 0.209 0.000 0.777 279 E HN 0.361 nan 8.360 nan 0.000 0.455 280 T N 1.082 115.782 114.554 0.242 0.000 2.991 280 T HA 0.385 4.737 4.350 0.003 0.000 0.303 280 T C -1.488 173.346 174.700 0.223 0.000 1.015 280 T CA -0.869 61.280 62.100 0.083 0.000 1.007 280 T CB 0.826 69.702 68.868 0.012 0.000 1.034 280 T HN 0.367 nan 8.240 nan 0.000 0.446 281 W N 2.270 123.600 121.300 0.049 0.000 2.594 281 W HA 0.880 5.542 4.660 0.003 0.000 0.365 281 W C -1.247 175.353 176.519 0.135 0.000 1.196 281 W CA -1.455 55.935 57.345 0.076 0.000 1.258 281 W CB 0.654 30.143 29.460 0.048 0.000 1.405 281 W HN 0.508 nan 8.180 nan 0.000 0.640 282 F N 1.964 122.030 119.950 0.193 0.000 2.539 282 F HA 0.622 5.151 4.527 0.003 0.000 0.318 282 F C -1.230 174.625 175.800 0.092 0.000 1.135 282 F CA -1.696 56.341 58.000 0.061 0.000 0.915 282 F CB 0.991 40.020 39.000 0.048 0.000 1.176 282 F HN 0.252 nan 8.300 nan 0.000 0.440 283 I N 8.409 128.620 120.570 -0.599 0.000 2.410 283 I HA 0.367 4.539 4.170 0.003 0.000 0.286 283 I C -2.323 173.394 176.117 -0.666 0.000 1.009 283 I CA -2.112 58.952 61.300 -0.395 0.000 1.111 283 I CB 1.999 39.892 38.000 -0.177 0.000 1.262 283 I HN 0.374 nan 8.210 nan 0.000 0.443 284 P HA 0.117 nan 4.420 nan 0.000 0.274 284 P C 0.167 177.394 177.300 -0.121 0.000 1.231 284 P CA -0.158 62.787 63.100 -0.258 0.000 0.790 284 P CB 0.716 32.435 31.700 0.031 0.000 0.951 285 G N 0.443 109.204 108.800 -0.065 0.000 2.265 285 G HA2 0.274 4.236 3.960 0.003 0.000 0.240 285 G HA3 0.274 4.236 3.960 0.003 0.000 0.240 285 G C 1.002 175.924 174.900 0.036 0.000 1.270 285 G CA 0.387 45.480 45.100 -0.011 0.000 0.901 285 G HN 0.909 nan 8.290 nan 0.000 0.507 286 G N -0.238 108.597 108.800 0.058 0.000 2.131 286 G HA2 0.283 4.245 3.960 0.003 0.000 0.223 286 G HA3 0.283 4.245 3.960 0.003 0.000 0.223 286 G C 0.306 175.344 174.900 0.229 0.000 0.990 286 G CA 0.683 45.889 45.100 0.176 0.000 0.671 286 G HN 2.111 nan 8.290 nan 0.000 0.521 287 A N -1.246 121.640 122.820 0.110 0.000 2.566 287 A HA 1.112 5.434 4.320 0.003 0.000 0.292 287 A C -0.066 177.551 177.584 0.054 0.000 1.112 287 A CA 0.258 52.353 52.037 0.097 0.000 0.707 287 A CB 1.301 20.332 19.000 0.052 0.000 1.302 287 A HN 2.077 nan 8.150 nan 0.000 0.409 288 A N -0.489 122.345 122.820 0.023 0.000 2.356 288 A HA 0.931 5.253 4.320 0.003 0.000 0.323 288 A C 0.169 177.765 177.584 0.021 0.000 1.119 288 A CA -0.081 51.978 52.037 0.037 0.000 0.790 288 A CB 1.478 20.481 19.000 0.006 0.000 1.273 288 A HN 2.167 nan 8.150 nan 0.000 0.452 289 G N -1.157 107.715 108.800 0.120 0.000 2.658 289 G HA2 0.815 4.777 3.960 0.003 0.000 0.292 289 G HA3 0.815 4.777 3.960 0.003 0.000 0.292 289 G C -0.910 174.132 174.900 0.238 0.000 1.320 289 G CA -0.077 45.122 45.100 0.165 0.000 0.933 289 G HN 1.780 nan 8.290 nan 0.000 0.476 290 A N -0.961 122.036 122.820 0.296 0.000 2.455 290 A HA 0.917 5.239 4.320 0.003 0.000 0.300 290 A C -0.432 177.381 177.584 0.382 0.000 1.040 290 A CA -0.001 52.254 52.037 0.363 0.000 0.697 290 A CB 1.594 20.822 19.000 0.379 0.000 1.265 290 A HN 2.132 nan 8.150 nan 0.000 0.407 291 A N 1.206 124.180 122.820 0.256 0.000 2.355 291 A HA 0.792 5.114 4.320 0.003 0.000 0.317 291 A C -1.349 176.369 177.584 0.224 0.000 1.094 291 A CA -0.404 51.651 52.037 0.029 0.000 0.764 291 A CB 0.846 19.634 19.000 -0.353 0.000 1.230 291 A HN 1.431 nan 8.150 nan 0.000 0.448 292 F N 2.466 122.476 119.950 0.099 0.000 2.444 292 F HA 0.663 5.191 4.527 0.003 0.000 0.342 292 F C -1.250 174.645 175.800 0.159 0.000 1.121 292 F CA -0.559 57.553 58.000 0.187 0.000 0.997 292 F CB 1.255 40.428 39.000 0.289 0.000 1.130 292 F HN 0.586 nan 8.300 nan 0.000 0.454 293 Y N 3.711 123.875 120.300 -0.227 0.000 2.457 293 Y HA 0.475 5.027 4.550 0.004 0.000 0.343 293 Y C -0.919 174.776 175.900 -0.341 0.000 0.994 293 Y CA -1.153 56.789 58.100 -0.263 0.000 1.031 293 Y CB 2.002 40.163 38.460 -0.498 0.000 1.246 293 Y HN 0.515 nan 8.280 nan 0.000 0.449 294 T N 7.197 121.301 114.554 -0.750 0.000 2.753 294 T HA 0.365 4.717 4.350 0.003 0.000 0.297 294 T C -0.623 173.431 174.700 -1.076 0.000 0.981 294 T CA -0.243 61.483 62.100 -0.623 0.000 0.956 294 T CB -0.421 68.310 68.868 -0.228 0.000 0.936 294 T HN 0.352 nan 8.240 nan 0.000 0.463 295 F N 2.660 122.221 119.950 -0.647 0.000 2.529 295 F HA 0.142 4.671 4.527 0.003 0.000 0.365 295 F C 1.778 177.438 175.800 -0.233 0.000 1.102 295 F CA 0.152 57.890 58.000 -0.438 0.000 1.271 295 F CB 0.829 39.701 39.000 -0.214 0.000 1.120 295 F HN 0.469 nan 8.300 nan 0.000 0.579 296 Q N 1.143 120.977 119.800 0.056 0.000 2.280 296 Q HA 0.165 4.507 4.340 0.003 0.000 0.244 296 Q C -0.239 175.788 176.000 0.045 0.000 0.847 296 Q CA 0.370 56.188 55.803 0.024 0.000 0.945 296 Q CB 1.036 29.763 28.738 -0.019 0.000 1.115 296 Q HN 0.611 nan 8.270 nan 0.000 0.513 297 Q N 1.003 120.918 119.800 0.190 0.000 2.372 297 Q HA 0.468 4.810 4.340 0.003 0.000 0.273 297 Q C -2.453 173.761 176.000 0.356 0.000 1.078 297 Q CA -1.808 54.062 55.803 0.112 0.000 0.806 297 Q CB 2.873 31.577 28.738 -0.058 0.000 1.332 297 Q HN -0.000 nan 8.270 nan 0.000 0.435 298 P HA 0.540 nan 4.420 nan 0.000 0.279 298 P C -0.023 177.507 177.300 0.383 0.000 1.276 298 P CA 0.222 63.528 63.100 0.343 0.000 0.801 298 P CB 1.136 33.004 31.700 0.279 0.000 1.127 299 G N -0.508 108.468 108.800 0.293 0.000 2.343 299 G HA2 -0.001 3.961 3.960 0.003 0.000 0.562 299 G HA3 -0.001 3.961 3.960 0.003 0.000 0.562 299 G C -1.306 173.722 174.900 0.213 0.000 1.269 299 G CA -0.803 44.412 45.100 0.193 0.000 1.011 299 G HN 0.454 nan 8.290 nan 0.000 0.498 300 I N 0.852 121.483 120.570 0.101 0.000 2.371 300 I HA 0.441 4.613 4.170 0.003 0.000 0.290 300 I C -0.235 175.949 176.117 0.111 0.000 1.028 300 I CA -0.423 60.947 61.300 0.117 0.000 1.345 300 I CB 0.340 38.314 38.000 -0.042 0.000 1.407 300 I HN 0.393 nan 8.210 nan 0.000 0.501 301 Y N 3.636 124.059 120.300 0.204 0.000 2.487 301 Y HA 0.644 5.196 4.550 0.003 0.000 0.337 301 Y C 0.510 176.602 175.900 0.321 0.000 1.076 301 Y CA -0.956 57.312 58.100 0.281 0.000 1.115 301 Y CB 1.719 40.418 38.460 0.397 0.000 1.235 301 Y HN 0.629 nan 8.280 nan 0.000 0.468 302 A N 2.148 125.261 122.820 0.488 0.000 2.305 302 A HA 0.570 4.892 4.320 0.003 0.000 0.322 302 A C -2.009 175.920 177.584 0.576 0.000 1.187 302 A CA -0.546 51.821 52.037 0.549 0.000 0.825 302 A CB 0.279 19.569 19.000 0.484 0.000 1.164 302 A HN 0.701 nan 8.150 nan 0.000 0.498 303 Y N 2.914 123.471 120.300 0.428 0.000 2.328 303 Y HA 0.529 5.081 4.550 0.003 0.000 0.333 303 Y C -0.384 175.704 175.900 0.312 0.000 0.958 303 Y CA -0.651 57.659 58.100 0.349 0.000 1.167 303 Y CB 1.565 40.262 38.460 0.394 0.000 1.151 303 Y HN 0.850 nan 8.280 nan 0.000 0.470 304 V N 3.081 122.880 119.914 -0.192 0.000 3.130 304 V HA 0.559 4.681 4.120 0.003 0.000 0.310 304 V C -0.967 175.007 176.094 -0.199 0.000 1.158 304 V CA -1.208 61.020 62.300 -0.120 0.000 1.029 304 V CB 1.965 33.624 31.823 -0.273 0.000 1.057 304 V HN 0.822 nan 8.190 nan 0.000 0.436 305 N N 1.577 120.231 118.700 -0.077 0.000 2.420 305 N HA 0.116 4.858 4.740 0.003 0.000 0.262 305 N C 0.291 175.698 175.510 -0.172 0.000 1.144 305 N CA 0.117 53.092 53.050 -0.126 0.000 0.952 305 N CB 0.307 38.745 38.487 -0.082 0.000 1.081 305 N HN 0.964 nan 8.380 nan 0.000 0.480 306 H N 3.259 122.208 119.070 -0.201 0.000 2.645 306 H HA 0.052 4.610 4.556 0.003 0.000 0.300 306 H C -0.337 174.923 175.328 -0.114 0.000 1.065 306 H CA -0.030 55.913 56.048 -0.175 0.000 1.173 306 H CB -0.138 29.501 29.762 -0.204 0.000 1.383 306 H HN 0.531 nan 8.280 nan 0.000 0.566 307 N N 1.481 120.166 118.700 -0.026 0.000 2.415 307 N HA -0.014 4.728 4.740 0.003 0.000 0.246 307 N C 1.021 176.458 175.510 -0.122 0.000 1.078 307 N CA -0.167 52.863 53.050 -0.033 0.000 0.942 307 N CB 0.514 38.987 38.487 -0.024 0.000 1.140 307 N HN 0.356 nan 8.380 nan 0.000 0.501 308 L N 3.898 125.053 121.223 -0.114 0.000 2.376 308 L HA -0.033 4.309 4.340 0.003 0.000 0.219 308 L C 1.939 178.794 176.870 -0.025 0.000 1.133 308 L CA 0.584 55.357 54.840 -0.111 0.000 0.816 308 L CB -0.065 41.973 42.059 -0.036 0.000 0.933 308 L HN 0.578 nan 8.230 nan 0.000 0.449 309 I N -0.197 120.353 120.570 -0.034 0.000 2.202 309 I HA -0.242 3.930 4.170 0.003 0.000 0.242 309 I C 2.378 178.444 176.117 -0.085 0.000 1.091 309 I CA 1.294 62.576 61.300 -0.030 0.000 1.368 309 I CB -0.280 37.705 38.000 -0.026 0.000 1.058 309 I HN 0.256 nan 8.210 nan 0.000 0.410 310 E N 1.146 121.273 120.200 -0.121 0.000 2.110 310 E HA -0.220 4.132 4.350 0.003 0.000 0.193 310 E C 2.333 178.768 176.600 -0.274 0.000 0.988 310 E CA 1.360 57.657 56.400 -0.172 0.000 0.804 310 E CB -0.201 29.407 29.700 -0.153 0.000 0.745 310 E HN 0.539 nan 8.360 nan 0.000 0.458 311 A N 0.510 123.109 122.820 -0.367 0.000 1.872 311 A HA -0.084 4.238 4.320 0.003 0.000 0.214 311 A C 1.720 178.904 177.584 -0.668 0.000 1.187 311 A CA 1.104 52.746 52.037 -0.658 0.000 0.614 311 A CB -0.423 17.993 19.000 -0.974 0.000 0.826 311 A HN 0.210 nan 8.150 nan 0.000 0.442 312 F N -1.363 118.507 119.950 -0.133 0.000 2.720 312 F HA 0.198 4.727 4.527 0.003 0.000 0.301 312 F C 2.232 177.978 175.800 -0.090 0.000 1.103 312 F CA 0.142 58.081 58.000 -0.101 0.000 1.291 312 F CB 0.577 39.526 39.000 -0.085 0.000 1.086 312 F HN 0.113 nan 8.300 nan 0.000 0.592 313 E N 0.048 120.265 120.200 0.027 0.000 2.244 313 E HA 0.197 4.549 4.350 0.003 0.000 0.196 313 E C 1.937 178.491 176.600 -0.077 0.000 0.939 313 E CA 0.611 57.003 56.400 -0.014 0.000 0.884 313 E CB 0.374 30.063 29.700 -0.019 0.000 0.850 313 E HN 0.374 nan 8.360 nan 0.000 0.481 314 L N -0.916 120.234 121.223 -0.123 0.000 2.590 314 L HA 0.310 4.652 4.340 0.003 0.000 0.227 314 L C 1.307 178.078 176.870 -0.164 0.000 1.099 314 L CA 0.621 55.365 54.840 -0.159 0.000 0.872 314 L CB 0.590 42.553 42.059 -0.160 0.000 1.088 314 L HN 0.240 nan 8.230 nan 0.000 0.479 315 G N 0.117 108.794 108.800 -0.206 0.000 2.227 315 G HA2 -0.167 3.795 3.960 0.003 0.000 0.168 315 G HA3 -0.167 3.795 3.960 0.003 0.000 0.168 315 G C 0.434 175.058 174.900 -0.460 0.000 1.006 315 G CA -0.136 44.819 45.100 -0.241 0.000 0.684 315 G HN 0.277 nan 8.290 nan 0.000 0.489 316 A N 0.333 122.792 122.820 -0.602 0.000 3.126 316 A HA 0.856 5.178 4.320 0.003 0.000 0.268 316 A C 0.626 177.636 177.584 -0.957 0.000 1.605 316 A CA 1.073 52.457 52.037 -1.088 0.000 1.305 316 A CB -0.615 17.921 19.000 -0.774 0.000 1.160 316 A HN 1.988 nan 8.150 nan 0.000 0.609 317 A N 0.481 122.886 122.820 -0.692 0.000 2.408 317 A HA 0.815 5.137 4.320 0.003 0.000 0.295 317 A C -0.144 177.468 177.584 0.048 0.000 1.040 317 A CA 0.181 52.077 52.037 -0.235 0.000 0.707 317 A CB 1.047 19.839 19.000 -0.347 0.000 1.235 317 A HN 1.611 nan 8.150 nan 0.000 0.418 318 A N 1.745 124.776 122.820 0.352 0.000 2.346 318 A HA 0.899 5.221 4.320 0.003 0.000 0.313 318 A C -0.582 177.142 177.584 0.234 0.000 1.140 318 A CA -0.547 51.613 52.037 0.205 0.000 0.826 318 A CB 0.895 20.038 19.000 0.239 0.000 1.332 318 A HN 0.961 nan 8.150 nan 0.000 0.457 319 H N -1.291 117.818 119.070 0.064 0.000 2.679 319 H HA 0.580 5.138 4.556 0.003 0.000 0.367 319 H C -1.701 173.579 175.328 -0.079 0.000 1.162 319 H CA -0.439 55.677 56.048 0.114 0.000 1.181 319 H CB 1.938 31.762 29.762 0.102 0.000 1.693 319 H HN 0.513 nan 8.280 nan 0.000 0.538 320 F N 1.294 121.395 119.950 0.252 0.000 2.469 320 F HA 0.350 4.879 4.527 0.003 0.000 0.332 320 F C -0.026 175.852 175.800 0.131 0.000 1.103 320 F CA -0.776 57.282 58.000 0.096 0.000 0.979 320 F CB 1.585 40.607 39.000 0.037 0.000 1.137 320 F HN 0.195 nan 8.300 nan 0.000 0.463 321 K N 3.328 123.847 120.400 0.199 0.000 2.293 321 K HA 0.607 4.929 4.320 0.003 0.000 0.267 321 K C -1.355 175.305 176.600 0.101 0.000 1.010 321 K CA -0.602 55.777 56.287 0.155 0.000 0.875 321 K CB 1.977 34.536 32.500 0.100 0.000 1.106 321 K HN 0.316 nan 8.250 nan 0.000 0.450 322 V N 2.792 122.779 119.914 0.121 0.000 2.448 322 V HA 0.257 4.378 4.120 0.003 0.000 0.295 322 V C 0.320 176.466 176.094 0.088 0.000 1.025 322 V CA -0.855 61.456 62.300 0.018 0.000 0.859 322 V CB 1.625 33.422 31.823 -0.042 0.000 0.988 322 V HN 0.884 nan 8.190 nan 0.000 0.431 323 T N 1.340 115.925 114.554 0.051 0.000 2.902 323 T HA 0.917 5.269 4.350 0.003 0.000 0.280 323 T C 0.277 175.028 174.700 0.084 0.000 0.992 323 T CA 0.176 62.320 62.100 0.074 0.000 1.015 323 T CB 1.775 70.677 68.868 0.056 0.000 1.044 323 T HN 1.785 nan 8.240 nan 0.000 0.520 324 G N 0.185 109.043 108.800 0.096 0.000 2.334 324 G HA2 0.140 4.102 3.960 0.003 0.000 0.315 324 G HA3 0.140 4.102 3.960 0.003 0.000 0.315 324 G C -1.368 173.607 174.900 0.125 0.000 1.284 324 G CA -0.758 44.399 45.100 0.095 0.000 0.985 324 G HN 0.990 nan 8.290 nan 0.000 0.504 325 E N 0.054 120.321 120.200 0.113 0.000 2.227 325 E HA 0.325 4.677 4.350 0.003 0.000 0.282 325 E C 0.075 176.777 176.600 0.171 0.000 1.015 325 E CA -0.881 55.601 56.400 0.137 0.000 0.823 325 E CB 0.707 30.464 29.700 0.095 0.000 1.081 325 E HN 0.550 nan 8.360 nan 0.000 0.396 326 W N 5.010 126.344 121.300 0.056 0.000 2.193 326 W HA 0.035 4.696 4.660 0.002 0.000 0.338 326 W C -0.487 176.065 176.519 0.055 0.000 1.310 326 W CA 0.045 57.425 57.345 0.059 0.000 1.243 326 W CB 0.758 30.245 29.460 0.046 0.000 1.165 326 W HN 0.497 nan 8.180 nan 0.000 0.566 327 N N 4.386 122.643 118.700 -0.739 0.000 2.626 327 N HA 0.038 4.780 4.740 0.003 0.000 0.242 327 N C 0.291 175.538 175.510 -0.438 0.000 1.005 327 N CA -0.128 52.666 53.050 -0.427 0.000 0.905 327 N CB 0.478 38.765 38.487 -0.333 0.000 1.128 327 N HN 0.369 nan 8.380 nan 0.000 0.512 328 D N 1.322 121.711 120.400 -0.018 0.000 2.312 328 D HA -0.145 4.497 4.640 0.003 0.000 0.211 328 D C 0.784 177.131 176.300 0.079 0.000 0.964 328 D CA 0.671 54.780 54.000 0.181 0.000 0.877 328 D CB 0.475 41.423 40.800 0.247 0.000 0.924 328 D HN 0.618 nan 8.370 nan 0.000 0.515 329 D N 0.952 121.357 120.400 0.009 0.000 2.097 329 D HA -0.113 4.529 4.640 0.003 0.000 0.195 329 D C 2.293 178.587 176.300 -0.009 0.000 0.989 329 D CA 0.744 54.746 54.000 0.004 0.000 0.827 329 D CB -0.160 40.634 40.800 -0.011 0.000 0.966 329 D HN 0.153 nan 8.370 nan 0.000 0.456 330 L N -1.182 120.001 121.223 -0.067 0.000 2.093 330 L HA 0.035 4.377 4.340 0.003 0.000 0.208 330 L C 1.275 178.137 176.870 -0.013 0.000 1.085 330 L CA 0.562 55.362 54.840 -0.066 0.000 0.755 330 L CB -0.096 41.880 42.059 -0.138 0.000 0.904 330 L HN 0.181 nan 8.230 nan 0.000 0.435 331 M N -1.429 118.178 119.600 0.013 0.000 2.365 331 M HA 0.307 4.789 4.480 0.003 0.000 0.288 331 M C -1.496 175.046 176.300 0.403 0.000 1.152 331 M CA -0.122 55.296 55.300 0.196 0.000 0.948 331 M CB 2.354 35.115 32.600 0.267 0.000 1.729 331 M HN -0.268 nan 8.290 nan 0.000 0.487 332 T N 1.532 116.263 114.554 0.295 0.000 2.956 332 T HA 0.383 4.735 4.350 0.003 0.000 0.312 332 T C -1.455 173.328 174.700 0.140 0.000 1.151 332 T CA -0.355 61.902 62.100 0.263 0.000 1.024 332 T CB 1.874 70.863 68.868 0.202 0.000 1.140 332 T HN 0.659 nan 8.240 nan 0.000 0.473 333 S N 3.220 118.963 115.700 0.072 0.000 2.416 333 S HA 0.259 4.731 4.470 0.003 0.000 0.302 333 S C 1.442 176.057 174.600 0.026 0.000 1.120 333 S CA -0.632 57.584 58.200 0.025 0.000 1.067 333 S CB -0.134 63.049 63.200 -0.028 0.000 1.057 333 S HN 0.536 nan 8.310 nan 0.000 0.518 334 V N 5.194 125.128 119.914 0.033 0.000 2.358 334 V HA 0.069 4.191 4.120 0.003 0.000 0.246 334 V C 0.696 176.799 176.094 0.015 0.000 1.047 334 V CA 1.131 63.448 62.300 0.028 0.000 1.035 334 V CB -0.396 31.446 31.823 0.030 0.000 0.658 334 V HN 0.736 nan 8.190 nan 0.000 0.452 335 L N 0.120 121.348 121.223 0.009 0.000 2.441 335 L HA 0.770 5.111 4.340 0.003 0.000 0.270 335 L C -0.101 176.766 176.870 -0.006 0.000 0.973 335 L CA -0.482 54.358 54.840 0.001 0.000 0.842 335 L CB 1.086 43.147 42.059 0.003 0.000 1.239 335 L HN 0.043 nan 8.230 nan 0.000 0.406 336 A N 5.712 128.523 122.820 -0.014 0.000 2.386 336 A HA 0.627 4.949 4.320 0.003 0.000 0.248 336 A C -2.209 175.363 177.584 -0.019 0.000 1.082 336 A CA -1.060 50.963 52.037 -0.023 0.000 0.789 336 A CB -0.694 18.286 19.000 -0.033 0.000 1.025 336 A HN 0.672 nan 8.150 nan 0.000 0.490 337 P HA 0.025 nan 4.420 nan 0.000 0.255 337 P C -0.514 176.775 177.300 -0.017 0.000 1.151 337 P CA 1.090 64.179 63.100 -0.019 0.000 0.767 337 P CB 0.021 31.706 31.700 -0.024 0.000 0.736 338 S N 1.755 117.447 115.700 -0.013 0.000 2.533 338 S HA 0.732 5.204 4.470 0.003 0.000 0.271 338 S C -0.091 174.504 174.600 -0.009 0.000 1.143 338 S CA -0.826 57.367 58.200 -0.012 0.000 0.891 338 S CB 1.851 65.045 63.200 -0.010 0.000 1.105 338 S HN 0.427 nan 8.310 nan 0.000 0.468 339 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