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 2ppf_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT 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 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.077 52.037 0.066 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.445 114.114 114.554 0.009 0.000 2.847 5 T HA 0.629 4.979 4.350 0.001 0.000 0.279 5 T C 1.497 176.177 174.700 -0.033 0.000 0.984 5 T CA 0.324 62.420 62.100 -0.007 0.000 0.988 5 T CB 1.343 70.206 68.868 -0.009 0.000 1.040 5 T HN 2.029 nan 8.240 nan 0.000 0.528 6 A N 0.956 123.754 122.820 -0.037 0.000 1.908 6 A HA 0.135 4.455 4.320 0.001 0.000 0.218 6 A C 2.635 180.179 177.584 -0.067 0.000 1.181 6 A CA 1.969 53.971 52.037 -0.059 0.000 0.627 6 A CB -1.587 17.387 19.000 -0.043 0.000 0.818 6 A HN 1.246 nan 8.150 nan 0.000 0.445 7 A N -0.239 122.553 122.820 -0.046 0.000 1.877 7 A HA -0.183 4.138 4.320 0.001 0.000 0.216 7 A C 1.916 179.470 177.584 -0.050 0.000 1.186 7 A CA 1.693 53.704 52.037 -0.044 0.000 0.620 7 A CB -0.572 18.411 19.000 -0.029 0.000 0.822 7 A HN 0.636 nan 8.150 nan 0.000 0.443 8 E N -0.340 119.834 120.200 -0.044 0.000 2.085 8 E HA -0.172 4.179 4.350 0.001 0.000 0.194 8 E C 1.860 178.415 176.600 -0.074 0.000 0.994 8 E CA 1.369 57.745 56.400 -0.040 0.000 0.801 8 E CB -0.316 29.375 29.700 -0.016 0.000 0.743 8 E HN 0.722 nan 8.360 nan 0.000 0.453 9 I N 0.969 121.461 120.570 -0.129 0.000 2.252 9 I HA -0.225 3.945 4.170 0.001 0.000 0.245 9 I C 2.472 178.470 176.117 -0.199 0.000 1.102 9 I CA 0.849 61.997 61.300 -0.255 0.000 1.385 9 I CB -0.260 37.480 38.000 -0.433 0.000 1.064 9 I HN 0.066 nan 8.210 nan 0.000 0.414 10 A N 0.637 123.374 122.820 -0.139 0.000 2.070 10 A HA -0.038 4.282 4.320 0.001 0.000 0.220 10 A C 2.379 179.915 177.584 -0.081 0.000 1.159 10 A CA 1.643 53.617 52.037 -0.105 0.000 0.656 10 A CB -0.563 18.390 19.000 -0.078 0.000 0.800 10 A HN 0.436 nan 8.150 nan 0.000 0.453 11 A N -0.804 121.974 122.820 -0.071 0.000 2.178 11 A HA 0.431 4.751 4.320 0.001 0.000 0.211 11 A C 0.894 178.450 177.584 -0.047 0.000 1.157 11 A CA -0.216 51.791 52.037 -0.050 0.000 0.780 11 A CB -0.279 18.698 19.000 -0.038 0.000 0.828 11 A HN 0.426 nan 8.150 nan 0.000 0.476 12 L N 0.940 122.127 121.223 -0.059 0.000 2.439 12 L HA 0.216 4.556 4.340 0.001 0.000 0.269 12 L C -2.155 174.691 176.870 -0.040 0.000 1.179 12 L CA -1.841 52.975 54.840 -0.040 0.000 0.828 12 L CB 0.076 42.115 42.059 -0.033 0.000 1.106 12 L HN 0.060 nan 8.230 nan 0.000 0.467 13 P HA 0.167 nan 4.420 nan 0.000 0.269 13 P C -0.948 176.329 177.300 -0.038 0.000 1.209 13 P CA -0.246 62.835 63.100 -0.032 0.000 0.776 13 P CB 0.567 32.252 31.700 -0.025 0.000 0.876 14 R N 1.511 121.982 120.500 -0.049 0.000 2.532 14 R HA 0.485 4.825 4.340 0.001 0.000 0.295 14 R C -0.315 175.943 176.300 -0.071 0.000 0.968 14 R CA -0.454 55.608 56.100 -0.063 0.000 0.916 14 R CB 1.160 31.419 30.300 -0.068 0.000 1.124 14 R HN 0.429 nan 8.270 nan 0.000 0.463 15 Q N 2.192 121.935 119.800 -0.096 0.000 2.292 15 Q HA 0.322 4.662 4.340 0.001 0.000 0.270 15 Q C -1.108 174.776 176.000 -0.193 0.000 1.024 15 Q CA -0.698 55.035 55.803 -0.117 0.000 0.768 15 Q CB 1.453 30.135 28.738 -0.092 0.000 1.250 15 Q HN 0.382 nan 8.270 nan 0.000 0.447 16 K N 2.213 122.504 120.400 -0.180 0.000 2.234 16 K HA 0.433 4.753 4.320 0.001 0.000 0.282 16 K C -0.889 175.543 176.600 -0.280 0.000 1.039 16 K CA -0.451 55.697 56.287 -0.232 0.000 0.928 16 K CB 1.656 34.068 32.500 -0.147 0.000 1.039 16 K HN 0.327 nan 8.250 nan 0.000 0.470 17 V N 3.023 122.670 119.914 -0.446 0.000 2.513 17 V HA 0.183 4.303 4.120 0.001 0.000 0.299 17 V C -0.581 175.355 176.094 -0.262 0.000 1.035 17 V CA -0.866 61.158 62.300 -0.460 0.000 0.889 17 V CB 1.786 33.060 31.823 -0.915 0.000 0.988 17 V HN 0.679 nan 8.190 nan 0.000 0.440 18 E N 3.782 123.900 120.200 -0.135 0.000 2.109 18 E HA 0.516 4.866 4.350 0.001 0.000 0.278 18 E C -0.657 175.974 176.600 0.053 0.000 0.954 18 E CA -0.171 56.216 56.400 -0.022 0.000 0.779 18 E CB 1.269 30.972 29.700 0.005 0.000 1.093 18 E HN 0.491 nan 8.360 nan 0.000 0.401 19 L N 2.796 124.090 121.223 0.117 0.000 2.436 19 L HA 0.434 4.774 4.340 0.001 0.000 0.265 19 L C 0.062 177.053 176.870 0.201 0.000 1.168 19 L CA -0.643 54.325 54.840 0.214 0.000 0.815 19 L CB 0.526 42.723 42.059 0.229 0.000 1.109 19 L HN 0.351 nan 8.230 nan 0.000 0.462 20 V N -2.272 117.792 119.914 0.250 0.000 3.074 20 V HA 0.525 4.645 4.120 0.001 0.000 0.314 20 V C -0.845 175.396 176.094 0.244 0.000 1.117 20 V CA -1.121 61.309 62.300 0.218 0.000 1.014 20 V CB 1.985 33.935 31.823 0.212 0.000 1.057 20 V HN 0.505 nan 8.190 nan 0.000 0.438 21 D N 2.853 123.393 120.400 0.233 0.000 2.389 21 D HA 0.416 5.056 4.640 0.001 0.000 0.247 21 D C -2.479 173.982 176.300 0.267 0.000 1.128 21 D CA -1.051 53.085 54.000 0.227 0.000 0.884 21 D CB 1.133 42.048 40.800 0.191 0.000 1.194 21 D HN 0.509 nan 8.370 nan 0.000 0.441 22 P HA 0.043 nan 4.420 nan 0.000 0.268 22 P C -1.897 175.402 177.300 -0.001 0.000 1.208 22 P CA -0.836 62.330 63.100 0.110 0.000 0.777 22 P CB 0.112 31.819 31.700 0.012 0.000 0.875 23 P HA 0.068 nan 4.420 nan 0.000 0.253 23 P C -0.221 177.027 177.300 -0.087 0.000 1.260 23 P CA 0.220 63.208 63.100 -0.186 0.000 0.800 23 P CB 0.040 31.543 31.700 -0.328 0.000 1.162 24 F N 0.003 120.059 119.950 0.177 0.000 2.440 24 F HA 0.226 4.753 4.527 0.000 0.000 0.323 24 F C 1.148 177.027 175.800 0.132 0.000 1.192 24 F CA -0.375 57.708 58.000 0.138 0.000 1.252 24 F CB 0.438 39.507 39.000 0.113 0.000 1.214 24 F HN -0.351 nan 8.300 nan 0.000 0.578 25 V N 0.651 120.741 119.914 0.293 0.000 2.656 25 V HA 0.188 4.308 4.120 0.001 0.000 0.307 25 V C -0.054 176.154 176.094 0.190 0.000 1.051 25 V CA -1.079 61.324 62.300 0.170 0.000 0.893 25 V CB 1.496 33.361 31.823 0.069 0.000 0.999 25 V HN 0.805 nan 8.190 nan 0.000 0.426 26 H N 2.989 122.205 119.070 0.243 0.000 2.913 26 H HA 0.400 4.956 4.556 0.001 0.000 0.365 26 H C 0.253 175.759 175.328 0.296 0.000 1.155 26 H CA 0.024 56.211 56.048 0.231 0.000 1.417 26 H CB 0.887 30.784 29.762 0.225 0.000 1.386 26 H HN 0.791 nan 8.280 nan 0.000 0.614 27 A N 3.458 126.510 122.820 0.386 0.000 2.546 27 A HA 0.155 4.475 4.320 0.001 0.000 0.243 27 A C 0.145 177.964 177.584 0.392 0.000 1.063 27 A CA 0.444 52.633 52.037 0.252 0.000 0.757 27 A CB -0.427 18.662 19.000 0.147 0.000 0.991 27 A HN 1.026 nan 8.150 nan 0.000 0.503 28 H N -0.173 118.983 119.070 0.143 0.000 2.981 28 H HA 0.672 5.228 4.556 0.001 0.000 0.327 28 H C -1.315 174.078 175.328 0.108 0.000 1.342 28 H CA -0.221 55.920 56.048 0.155 0.000 1.123 28 H CB 0.896 30.728 29.762 0.117 0.000 1.851 28 H HN 0.579 nan 8.280 nan 0.000 0.531 29 S N -0.240 115.589 115.700 0.215 0.000 2.472 29 S HA 0.176 4.646 4.470 0.001 0.000 0.303 29 S C 0.783 175.544 174.600 0.268 0.000 1.099 29 S CA -0.485 57.779 58.200 0.107 0.000 1.077 29 S CB 1.815 65.054 63.200 0.064 0.000 1.031 29 S HN 0.679 nan 8.310 nan 0.000 0.487 30 Q N 1.866 121.719 119.800 0.088 0.000 2.046 30 Q HA 0.032 4.372 4.340 0.001 0.000 0.200 30 Q C 0.169 176.291 176.000 0.202 0.000 0.975 30 Q CA 1.059 56.920 55.803 0.096 0.000 0.836 30 Q CB -0.016 28.601 28.738 -0.202 0.000 0.896 30 Q HN 0.557 nan 8.270 nan 0.000 0.428 31 V N 1.576 121.525 119.914 0.058 0.000 2.546 31 V HA 0.269 4.390 4.120 0.001 0.000 0.284 31 V C 0.069 176.078 176.094 -0.142 0.000 1.050 31 V CA -0.635 61.664 62.300 -0.002 0.000 0.981 31 V CB 1.004 32.801 31.823 -0.043 0.000 0.990 31 V HN 0.280 nan 8.190 nan 0.000 0.474 32 A N 4.527 127.113 122.820 -0.390 0.000 2.531 32 A HA 0.196 4.516 4.320 0.001 0.000 0.236 32 A C 0.349 177.763 177.584 -0.284 0.000 1.062 32 A CA -0.015 51.617 52.037 -0.675 0.000 0.760 32 A CB -0.073 18.604 19.000 -0.538 0.000 0.995 32 A HN 0.882 nan 8.150 nan 0.000 0.501 33 E N 1.391 121.456 120.200 -0.225 0.000 2.035 33 E HA 0.479 4.830 4.350 0.001 0.000 0.271 33 E C 0.623 177.168 176.600 -0.092 0.000 0.953 33 E CA 0.397 56.729 56.400 -0.112 0.000 0.777 33 E CB 0.811 30.470 29.700 -0.068 0.000 1.104 33 E HN 1.346 nan 8.360 nan 0.000 0.408 34 G N 2.354 111.108 108.800 -0.077 0.000 2.725 34 G HA2 -0.178 3.783 3.960 0.001 0.000 0.220 34 G HA3 -0.178 3.783 3.960 0.001 0.000 0.220 34 G C 0.342 175.209 174.900 -0.055 0.000 1.357 34 G CA -0.777 44.290 45.100 -0.055 0.000 0.866 34 G HN 0.676 nan 8.290 nan 0.000 0.548 35 G N -0.192 108.588 108.800 -0.033 0.000 2.553 35 G HA2 0.639 4.599 3.960 0.001 0.000 0.278 35 G HA3 0.639 4.599 3.960 0.001 0.000 0.278 35 G C -2.090 172.804 174.900 -0.009 0.000 1.349 35 G CA -0.169 44.920 45.100 -0.020 0.000 1.037 35 G HN 0.712 nan 8.290 nan 0.000 0.508 36 P HA 0.157 nan 4.420 nan 0.000 0.265 36 P C -0.443 176.893 177.300 0.060 0.000 1.187 36 P CA 0.473 63.599 63.100 0.044 0.000 0.766 36 P CB 0.455 32.203 31.700 0.081 0.000 0.820 37 K N 0.410 120.852 120.400 0.070 0.000 2.444 37 K HA 0.645 4.965 4.320 0.001 0.000 0.252 37 K C -1.291 175.368 176.600 0.097 0.000 0.993 37 K CA -1.194 55.127 56.287 0.056 0.000 0.847 37 K CB 1.187 33.694 32.500 0.013 0.000 1.340 37 K HN -0.036 nan 8.250 nan 0.000 0.446 38 V N 2.121 122.057 119.914 0.037 0.000 2.368 38 V HA 0.149 4.269 4.120 0.001 0.000 0.266 38 V C -0.449 175.619 176.094 -0.043 0.000 1.045 38 V CA -0.744 61.566 62.300 0.016 0.000 0.899 38 V CB 1.078 32.867 31.823 -0.058 0.000 1.006 38 V HN 0.496 nan 8.190 nan 0.000 0.470 39 V N 5.356 125.240 119.914 -0.050 0.000 2.383 39 V HA 0.352 4.472 4.120 0.001 0.000 0.275 39 V C 0.203 176.156 176.094 -0.235 0.000 1.036 39 V CA -0.610 61.600 62.300 -0.150 0.000 0.889 39 V CB 1.185 32.966 31.823 -0.070 0.000 0.985 39 V HN 0.875 nan 8.190 nan 0.000 0.459 40 E N 4.486 124.455 120.200 -0.386 0.000 2.156 40 E HA 0.617 4.967 4.350 0.001 0.000 0.279 40 E C -1.405 174.880 176.600 -0.525 0.000 0.965 40 E CA -0.257 55.966 56.400 -0.295 0.000 0.789 40 E CB 1.640 31.229 29.700 -0.186 0.000 1.098 40 E HN 0.546 nan 8.360 nan 0.000 0.397 41 F N 0.515 120.421 119.950 -0.073 0.000 2.577 41 F HA 0.452 4.980 4.527 0.000 0.000 0.318 41 F C 0.142 175.926 175.800 -0.026 0.000 1.065 41 F CA -0.734 57.230 58.000 -0.060 0.000 0.929 41 F CB 2.402 41.365 39.000 -0.062 0.000 1.237 41 F HN 0.142 nan 8.300 nan 0.000 0.468 42 T N 3.424 118.085 114.554 0.179 0.000 2.881 42 T HA 0.655 5.005 4.350 0.001 0.000 0.290 42 T C -0.634 174.142 174.700 0.128 0.000 1.000 42 T CA -0.663 61.510 62.100 0.121 0.000 0.978 42 T CB 1.262 70.174 68.868 0.073 0.000 0.997 42 T HN 0.401 nan 8.240 nan 0.000 0.443 43 M N 2.702 122.374 119.600 0.121 0.000 2.393 43 M HA 0.525 5.005 4.480 0.001 0.000 0.299 43 M C -1.083 175.300 176.300 0.138 0.000 1.103 43 M CA -1.054 54.328 55.300 0.137 0.000 0.910 43 M CB 2.579 35.271 32.600 0.153 0.000 1.659 43 M HN 0.248 nan 8.290 nan 0.000 0.445 44 V N 3.999 123.986 119.914 0.120 0.000 2.427 44 V HA 0.451 4.571 4.120 0.001 0.000 0.286 44 V C -0.042 176.093 176.094 0.068 0.000 1.034 44 V CA -0.648 61.705 62.300 0.087 0.000 0.893 44 V CB 1.654 33.515 31.823 0.063 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.759 125.336 120.570 0.012 0.000 2.441 45 I HA 0.280 4.450 4.170 0.001 0.000 0.287 45 I C 0.218 176.270 176.117 -0.108 0.000 1.049 45 I CA 0.061 61.286 61.300 -0.126 0.000 1.381 45 I CB 0.574 38.402 38.000 -0.287 0.000 1.409 45 I HN 0.540 nan 8.210 nan 0.000 0.523 46 E N 6.603 126.729 120.200 -0.123 0.000 2.185 46 E HA 0.305 4.655 4.350 0.001 0.000 0.261 46 E C -0.963 175.571 176.600 -0.109 0.000 0.879 46 E CA -0.564 55.789 56.400 -0.079 0.000 0.756 46 E CB 1.612 31.293 29.700 -0.032 0.000 1.152 46 E HN 0.502 nan 8.360 nan 0.000 0.416 47 E N 3.107 123.263 120.200 -0.073 0.000 2.180 47 E HA 0.189 4.540 4.350 0.001 0.000 0.283 47 E C -0.093 176.497 176.600 -0.017 0.000 1.061 47 E CA -0.084 56.288 56.400 -0.047 0.000 0.861 47 E CB 0.748 30.456 29.700 0.013 0.000 1.056 47 E HN 0.328 nan 8.360 nan 0.000 0.407 48 K N 1.792 122.171 120.400 -0.035 0.000 2.551 48 K HA 0.398 4.719 4.320 0.001 0.000 0.269 48 K C -1.008 175.527 176.600 -0.108 0.000 0.949 48 K CA -1.074 55.185 56.287 -0.047 0.000 0.849 48 K CB 1.526 33.999 32.500 -0.045 0.000 1.411 48 K HN 0.050 nan 8.250 nan 0.000 0.432 49 K N 2.268 122.577 120.400 -0.152 0.000 2.298 49 K HA 0.322 4.642 4.320 0.001 0.000 0.280 49 K C 0.038 176.529 176.600 -0.181 0.000 1.032 49 K CA -0.436 55.700 56.287 -0.252 0.000 0.958 49 K CB 0.499 32.841 32.500 -0.264 0.000 0.978 49 K HN 0.601 nan 8.250 nan 0.000 0.472 50 I N -1.011 119.430 120.570 -0.214 0.000 2.646 50 I HA 0.447 4.618 4.170 0.001 0.000 0.299 50 I C -0.614 175.372 176.117 -0.218 0.000 1.036 50 I CA -1.276 59.917 61.300 -0.178 0.000 1.074 50 I CB 1.895 39.806 38.000 -0.149 0.000 1.258 50 I HN 0.078 nan 8.210 nan 0.000 0.430 51 V N 5.806 125.619 119.914 -0.168 0.000 2.394 51 V HA 0.291 4.411 4.120 0.001 0.000 0.282 51 V C 0.883 176.870 176.094 -0.177 0.000 1.031 51 V CA -0.338 61.859 62.300 -0.173 0.000 0.881 51 V CB 1.405 33.160 31.823 -0.114 0.000 0.982 51 V HN 0.845 nan 8.190 nan 0.000 0.451 52 I N 0.505 120.925 120.570 -0.249 0.000 4.139 52 I HA 0.462 4.633 4.170 0.001 0.000 0.335 52 I C 0.129 176.160 176.117 -0.145 0.000 1.327 52 I CA -0.064 61.093 61.300 -0.239 0.000 1.112 52 I CB 0.621 38.349 38.000 -0.454 0.000 1.058 52 I HN 0.665 nan 8.210 nan 0.000 0.396 53 D N -0.382 119.950 120.400 -0.113 0.000 2.643 53 D HA 0.119 4.759 4.640 0.001 0.000 0.283 53 D C -0.135 176.155 176.300 -0.016 0.000 1.242 53 D CA -0.280 53.708 54.000 -0.020 0.000 0.863 53 D CB 0.509 41.353 40.800 0.073 0.000 1.382 53 D HN 0.034 nan 8.370 nan 0.000 0.444 54 D N -0.877 119.528 120.400 0.008 0.000 2.363 54 D HA 0.107 4.747 4.640 0.001 0.000 0.226 54 D C 1.207 177.517 176.300 0.018 0.000 1.020 54 D CA 0.490 54.495 54.000 0.007 0.000 0.892 54 D CB -0.304 40.502 40.800 0.010 0.000 0.900 54 D HN 0.442 nan 8.370 nan 0.000 0.531 55 A N -0.143 122.699 122.820 0.036 0.000 2.307 55 A HA 0.560 4.880 4.320 0.001 0.000 0.218 55 A C 1.878 179.483 177.584 0.035 0.000 1.228 55 A CA 0.264 52.334 52.037 0.054 0.000 0.857 55 A CB -0.621 18.448 19.000 0.115 0.000 0.897 55 A HN 0.513 nan 8.150 nan 0.000 0.495 56 G N -0.581 108.217 108.800 -0.002 0.000 2.143 56 G HA2 -0.246 3.714 3.960 0.001 0.000 0.248 56 G HA3 -0.246 3.714 3.960 0.001 0.000 0.248 56 G C 0.343 175.211 174.900 -0.053 0.000 0.991 56 G CA 0.426 45.508 45.100 -0.029 0.000 0.689 56 G HN 0.610 nan 8.290 nan 0.000 0.522 57 T N 1.134 115.643 114.554 -0.075 0.000 2.908 57 T HA 0.380 4.730 4.350 0.001 0.000 0.301 57 T C 0.436 174.993 174.700 -0.239 0.000 1.019 57 T CA 0.608 62.612 62.100 -0.159 0.000 1.152 57 T CB 1.082 69.743 68.868 -0.344 0.000 0.966 57 T HN 0.480 nan 8.240 nan 0.000 0.540 58 E N 1.479 121.560 120.200 -0.198 0.000 2.202 58 E HA 0.563 4.914 4.350 0.001 0.000 0.272 58 E C -0.881 175.549 176.600 -0.283 0.000 0.951 58 E CA -0.818 55.444 56.400 -0.230 0.000 0.813 58 E CB 1.790 31.392 29.700 -0.162 0.000 1.151 58 E HN 0.250 nan 8.360 nan 0.000 0.398 59 V N 2.713 122.398 119.914 -0.382 0.000 2.604 59 V HA 0.115 4.235 4.120 0.001 0.000 0.305 59 V C -0.400 175.517 176.094 -0.296 0.000 1.043 59 V CA -0.784 61.287 62.300 -0.381 0.000 0.888 59 V CB 1.633 32.992 31.823 -0.773 0.000 0.995 59 V HN 0.706 nan 8.190 nan 0.000 0.429 60 H N 3.871 122.869 119.070 -0.120 0.000 3.205 60 H HA 0.342 4.899 4.556 0.001 0.000 0.262 60 H C 0.510 175.746 175.328 -0.153 0.000 1.333 60 H CA 0.142 56.133 56.048 -0.096 0.000 1.499 60 H CB 0.690 30.431 29.762 -0.035 0.000 1.609 60 H HN 0.774 nan 8.280 nan 0.000 0.498 61 A N 4.100 126.857 122.820 -0.105 0.000 2.407 61 A HA 0.362 4.682 4.320 0.001 0.000 0.248 61 A C 0.464 177.971 177.584 -0.128 0.000 1.082 61 A CA -0.287 51.691 52.037 -0.097 0.000 0.785 61 A CB 0.373 19.330 19.000 -0.073 0.000 1.020 61 A HN 0.711 nan 8.150 nan 0.000 0.489 62 M N 2.346 121.840 119.600 -0.177 0.000 2.018 62 M HA 0.458 4.939 4.480 0.001 0.000 0.311 62 M C -0.221 175.906 176.300 -0.288 0.000 0.928 62 M CA 0.060 55.199 55.300 -0.269 0.000 0.911 62 M CB 1.639 34.037 32.600 -0.337 0.000 1.447 62 M HN 0.719 nan 8.290 nan 0.000 0.407 63 A N 3.271 125.938 122.820 -0.255 0.000 2.285 63 A HA 0.736 5.056 4.320 0.001 0.000 0.310 63 A C -0.843 176.666 177.584 -0.126 0.000 1.266 63 A CA -0.539 51.415 52.037 -0.138 0.000 0.832 63 A CB 0.284 19.258 19.000 -0.043 0.000 1.163 63 A HN 0.673 nan 8.150 nan 0.000 0.499 64 F N 2.308 122.266 119.950 0.014 0.000 2.590 64 F HA 0.086 4.613 4.527 0.001 0.000 0.389 64 F C 1.433 177.274 175.800 0.067 0.000 1.049 64 F CA 1.415 59.446 58.000 0.052 0.000 1.199 64 F CB 0.031 39.124 39.000 0.155 0.000 1.058 64 F HN 0.842 nan 8.300 nan 0.000 0.556 65 N N 1.928 120.765 118.700 0.228 0.000 2.828 65 N HA -0.216 4.525 4.740 0.001 0.000 0.248 65 N C 0.957 176.537 175.510 0.118 0.000 1.044 65 N CA 1.386 54.535 53.050 0.166 0.000 0.851 65 N CB -1.116 37.487 38.487 0.194 0.000 1.136 65 N HN 1.130 nan 8.380 nan 0.000 0.572 66 G N -2.449 106.401 108.800 0.083 0.000 2.159 66 G HA2 -0.281 3.679 3.960 0.001 0.000 0.256 66 G HA3 -0.281 3.679 3.960 0.001 0.000 0.256 66 G C 0.109 175.042 174.900 0.055 0.000 0.977 66 G CA 1.349 46.478 45.100 0.048 0.000 0.652 66 G HN 1.345 nan 8.290 nan 0.000 0.531 67 T N -2.772 111.835 114.554 0.089 0.000 2.916 67 T HA 0.734 5.084 4.350 0.001 0.000 0.292 67 T C -0.685 174.068 174.700 0.089 0.000 1.055 67 T CA -0.536 61.615 62.100 0.084 0.000 1.009 67 T CB 3.047 71.978 68.868 0.105 0.000 1.118 67 T HN 0.852 nan 8.240 nan 0.000 0.497 68 V N 3.714 123.666 119.914 0.063 0.000 2.376 68 V HA 0.479 4.600 4.120 0.001 0.000 0.287 68 V C -2.164 173.930 176.094 0.001 0.000 1.015 68 V CA -1.837 60.496 62.300 0.056 0.000 0.834 68 V CB 1.431 33.309 31.823 0.091 0.000 1.001 68 V HN 0.841 nan 8.190 nan 0.000 0.428 69 P HA 0.233 nan 4.420 nan 0.000 0.274 69 P C 0.388 177.766 177.300 0.129 0.000 1.256 69 P CA 0.020 63.128 63.100 0.014 0.000 0.795 69 P CB 0.939 32.599 31.700 -0.065 0.000 1.038 70 G N 0.736 109.658 108.800 0.202 0.000 2.664 70 G HA2 0.266 4.227 3.960 0.001 0.000 0.242 70 G HA3 0.266 4.227 3.960 0.001 0.000 0.242 70 G C -2.274 172.824 174.900 0.330 0.000 1.225 70 G CA -0.830 44.462 45.100 0.320 0.000 0.849 70 G HN 0.418 nan 8.290 nan 0.000 0.581 71 P HA 0.125 nan 4.420 nan 0.000 0.272 71 P C -0.349 177.095 177.300 0.240 0.000 1.223 71 P CA -0.572 62.706 63.100 0.297 0.000 0.784 71 P CB 1.103 32.952 31.700 0.249 0.000 0.923 72 L N 2.789 124.098 121.223 0.143 0.000 2.319 72 L HA 0.257 4.597 4.340 0.001 0.000 0.280 72 L C 0.212 177.102 176.870 0.033 0.000 1.099 72 L CA 0.235 55.021 54.840 -0.091 0.000 0.828 72 L CB -0.164 41.730 42.059 -0.274 0.000 1.150 72 L HN 0.288 nan 8.230 nan 0.000 0.442 73 M N 5.226 124.794 119.600 -0.054 0.000 2.238 73 M HA 0.453 4.933 4.480 0.001 0.000 0.350 73 M C -1.019 175.273 176.300 -0.013 0.000 1.138 73 M CA -0.661 54.546 55.300 -0.155 0.000 1.040 73 M CB 1.706 33.837 32.600 -0.782 0.000 1.639 73 M HN 0.271 nan 8.290 nan 0.000 0.451 74 V N 4.533 124.629 119.914 0.304 0.000 2.444 74 V HA 0.697 4.817 4.120 0.001 0.000 0.294 74 V C -0.186 176.041 176.094 0.223 0.000 1.022 74 V CA -0.721 61.614 62.300 0.058 0.000 0.850 74 V CB 1.570 33.180 31.823 -0.355 0.000 0.992 74 V HN 0.762 nan 8.190 nan 0.000 0.426 75 V N 1.903 121.848 119.914 0.051 0.000 3.156 75 V HA 0.753 4.874 4.120 0.001 0.000 0.311 75 V C -0.975 175.044 176.094 -0.125 0.000 1.208 75 V CA -0.855 61.484 62.300 0.066 0.000 1.063 75 V CB 2.282 34.141 31.823 0.059 0.000 1.098 75 V HN 0.822 nan 8.190 nan 0.000 0.452 76 H N -0.332 118.765 119.070 0.046 0.000 2.616 76 H HA 0.556 5.112 4.556 0.000 0.000 0.353 76 H C -0.205 175.126 175.328 0.004 0.000 1.170 76 H CA -0.301 55.770 56.048 0.039 0.000 1.212 76 H CB 1.263 31.045 29.762 0.033 0.000 1.653 76 H HN 0.901 nan 8.280 nan 0.000 0.537 77 Q N 1.301 121.183 119.800 0.137 0.000 2.283 77 Q HA -0.110 4.231 4.340 0.001 0.000 0.301 77 Q C -0.355 175.647 176.000 0.004 0.000 1.063 77 Q CA 0.632 56.471 55.803 0.061 0.000 0.952 77 Q CB 0.143 28.931 28.738 0.083 0.000 1.166 77 Q HN 0.727 nan 8.270 nan 0.000 0.381 78 D N 1.605 121.953 120.400 -0.087 0.000 3.028 78 D HA -0.172 4.468 4.640 0.001 0.000 0.207 78 D C -0.805 175.347 176.300 -0.247 0.000 1.100 78 D CA 1.149 55.042 54.000 -0.179 0.000 0.995 78 D CB -0.604 40.141 40.800 -0.092 0.000 1.108 78 D HN 0.610 nan 8.370 nan 0.000 0.421 79 D N -0.622 119.678 120.400 -0.166 0.000 2.361 79 D HA 0.182 4.823 4.640 0.001 0.000 0.239 79 D C 0.438 176.501 176.300 -0.396 0.000 1.200 79 D CA 0.332 54.246 54.000 -0.143 0.000 0.915 79 D CB 0.231 41.017 40.800 -0.024 0.000 1.170 79 D HN 0.068 nan 8.370 nan 0.000 0.444 80 Y N 0.068 120.276 120.300 -0.154 0.000 2.360 80 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 80 Y C 0.295 175.995 175.900 -0.333 0.000 1.039 80 Y CA -0.764 57.178 58.100 -0.262 0.000 1.109 80 Y CB 1.165 39.517 38.460 -0.181 0.000 1.201 80 Y HN 0.117 nan 8.280 nan 0.000 0.458 81 L N 3.777 124.679 121.223 -0.535 0.000 2.257 81 L HA 0.417 4.757 4.340 0.001 0.000 0.290 81 L C -0.486 176.175 176.870 -0.348 0.000 1.044 81 L CA -0.312 54.227 54.840 -0.501 0.000 0.810 81 L CB 0.738 42.205 42.059 -0.987 0.000 1.193 81 L HN 0.714 nan 8.230 nan 0.000 0.425 82 E N 5.096 125.245 120.200 -0.084 0.000 2.141 82 E HA 0.294 4.645 4.350 0.001 0.000 0.259 82 E C -1.516 175.119 176.600 0.059 0.000 0.883 82 E CA -0.778 55.604 56.400 -0.030 0.000 0.744 82 E CB 1.393 31.072 29.700 -0.035 0.000 1.150 82 E HN 0.492 nan 8.360 nan 0.000 0.420 83 L N 4.127 125.394 121.223 0.074 0.000 2.296 83 L HA 0.442 4.783 4.340 0.001 0.000 0.286 83 L C -0.748 176.189 176.870 0.111 0.000 1.023 83 L CA -0.052 54.869 54.840 0.135 0.000 0.812 83 L CB 1.803 43.971 42.059 0.180 0.000 1.223 83 L HN 0.353 nan 8.230 nan 0.000 0.421 84 T N 6.528 121.143 114.554 0.102 0.000 2.728 84 T HA 0.462 4.812 4.350 0.001 0.000 0.296 84 T C -0.590 174.170 174.700 0.100 0.000 0.940 84 T CA -0.042 62.109 62.100 0.085 0.000 1.013 84 T CB 0.473 69.378 68.868 0.062 0.000 0.912 84 T HN 0.457 nan 8.240 nan 0.000 0.484 85 L N 5.614 126.901 121.223 0.106 0.000 2.313 85 L HA 0.678 5.019 4.340 0.001 0.000 0.283 85 L C -1.139 175.796 176.870 0.108 0.000 1.013 85 L CA -0.539 54.376 54.840 0.124 0.000 0.816 85 L CB 0.909 43.058 42.059 0.150 0.000 1.236 85 L HN 0.597 nan 8.230 nan 0.000 0.419 86 I N 4.512 125.145 120.570 0.104 0.000 2.436 86 I HA 0.384 4.555 4.170 0.001 0.000 0.289 86 I C -0.580 175.583 176.117 0.078 0.000 1.010 86 I CA -0.561 60.788 61.300 0.082 0.000 1.098 86 I CB 1.770 39.811 38.000 0.068 0.000 1.266 86 I HN 0.540 nan 8.210 nan 0.000 0.434 87 N N 8.298 127.047 118.700 0.081 0.000 2.621 87 N HA 0.414 5.154 4.740 0.001 0.000 0.237 87 N C -2.714 172.839 175.510 0.072 0.000 0.997 87 N CA -2.178 50.925 53.050 0.089 0.000 0.918 87 N CB 1.061 39.630 38.487 0.136 0.000 1.122 87 N HN 0.131 nan 8.380 nan 0.000 0.510 88 P HA 0.030 nan 4.420 nan 0.000 0.268 88 P C 0.483 177.812 177.300 0.048 0.000 1.208 88 P CA 0.061 63.189 63.100 0.046 0.000 0.777 88 P CB 0.544 32.266 31.700 0.036 0.000 0.875 89 E N 0.057 120.281 120.200 0.040 0.000 2.265 89 E HA -0.198 4.152 4.350 0.001 0.000 0.196 89 E C 1.004 177.626 176.600 0.037 0.000 0.996 89 E CA 1.643 58.065 56.400 0.037 0.000 0.832 89 E CB -1.054 28.663 29.700 0.029 0.000 0.756 89 E HN 0.476 nan 8.360 nan 0.000 0.491 90 T N -1.564 113.012 114.554 0.036 0.000 3.035 90 T HA -0.044 4.307 4.350 0.001 0.000 0.268 90 T C 0.825 175.551 174.700 0.043 0.000 1.109 90 T CA 0.236 62.357 62.100 0.035 0.000 1.119 90 T CB -0.285 68.601 68.868 0.030 0.000 0.900 90 T HN -0.006 nan 8.240 nan 0.000 0.503 91 N N 1.977 120.709 118.700 0.054 0.000 2.381 91 N HA 0.259 5.000 4.740 0.001 0.000 0.254 91 N C 1.410 176.963 175.510 0.071 0.000 1.264 91 N CA 0.590 53.686 53.050 0.076 0.000 0.942 91 N CB 1.275 39.833 38.487 0.118 0.000 1.190 91 N HN 0.494 nan 8.380 nan 0.000 0.495 92 T N -3.031 111.569 114.554 0.077 0.000 2.971 92 T HA 0.346 4.696 4.350 0.001 0.000 0.252 92 T C 0.620 175.336 174.700 0.027 0.000 1.022 92 T CA 0.063 62.193 62.100 0.049 0.000 0.980 92 T CB 0.032 68.927 68.868 0.046 0.000 1.044 92 T HN 0.221 nan 8.240 nan 0.000 0.501 93 L N 1.482 122.710 121.223 0.009 0.000 2.319 93 L HA 0.621 4.961 4.340 0.001 0.000 0.267 93 L C 0.144 176.850 176.870 -0.272 0.000 1.011 93 L CA -1.431 53.339 54.840 -0.116 0.000 0.818 93 L CB 1.902 43.870 42.059 -0.152 0.000 1.316 93 L HN 0.122 nan 8.230 nan 0.000 0.432 94 M N 2.026 121.484 119.600 -0.237 0.000 2.238 94 M HA 0.249 4.730 4.480 0.001 0.000 0.347 94 M C -1.004 175.024 176.300 -0.454 0.000 1.173 94 M CA 0.531 55.701 55.300 -0.217 0.000 1.147 94 M CB 0.123 32.660 32.600 -0.104 0.000 1.547 94 M HN 0.547 nan 8.290 nan 0.000 0.455 95 H N 2.714 121.801 119.070 0.028 0.000 2.949 95 H HA 0.595 5.152 4.556 0.000 0.000 0.356 95 H C -0.933 174.407 175.328 0.020 0.000 1.212 95 H CA -0.688 55.366 56.048 0.009 0.000 1.136 95 H CB 1.865 31.630 29.762 0.005 0.000 1.869 95 H HN 0.788 nan 8.280 nan 0.000 0.556 96 N N 0.262 119.071 118.700 0.181 0.000 3.344 96 N HA 0.390 5.130 4.740 0.001 0.000 0.296 96 N C -1.513 174.119 175.510 0.202 0.000 1.571 96 N CA -0.707 52.432 53.050 0.149 0.000 0.844 96 N CB 1.826 40.358 38.487 0.075 0.000 1.718 96 N HN 0.617 nan 8.380 nan 0.000 0.589 97 I N -0.609 120.029 120.570 0.113 0.000 2.656 97 I HA 0.459 4.629 4.170 0.001 0.000 0.292 97 I C -1.663 174.374 176.117 -0.134 0.000 1.144 97 I CA -0.683 60.614 61.300 -0.005 0.000 1.038 97 I CB 1.576 39.477 38.000 -0.165 0.000 1.244 97 I HN 0.462 nan 8.210 nan 0.000 0.420 98 N N 7.218 125.745 118.700 -0.289 0.000 2.399 98 N HA 0.385 5.125 4.740 0.001 0.000 0.284 98 N C -1.666 173.615 175.510 -0.382 0.000 1.025 98 N CA -0.362 52.525 53.050 -0.272 0.000 0.885 98 N CB 1.797 40.104 38.487 -0.301 0.000 1.339 98 N HN 0.294 nan 8.380 nan 0.000 0.487 99 F N 1.103 120.913 119.950 -0.233 0.000 2.391 99 F HA 0.267 4.794 4.527 0.001 0.000 0.359 99 F C 1.940 177.636 175.800 -0.174 0.000 1.122 99 F CA -0.526 57.316 58.000 -0.263 0.000 1.120 99 F CB 0.818 39.455 39.000 -0.605 0.000 1.142 99 F HN 0.532 nan 8.300 nan 0.000 0.483 100 H N 1.925 120.999 119.070 0.006 0.000 2.518 100 H HA -0.123 4.433 4.556 0.001 0.000 0.289 100 H C 1.882 177.124 175.328 -0.143 0.000 1.051 100 H CA 0.610 56.682 56.048 0.039 0.000 1.280 100 H CB 0.440 30.336 29.762 0.223 0.000 1.380 100 H HN 0.760 nan 8.280 nan 0.000 0.566 101 A N 1.034 123.646 122.820 -0.345 0.000 2.119 101 A HA 0.251 4.571 4.320 0.001 0.000 0.216 101 A C 1.434 178.625 177.584 -0.655 0.000 1.152 101 A CA 0.555 51.951 52.037 -1.068 0.000 0.708 101 A CB -0.027 18.427 19.000 -0.911 0.000 0.805 101 A HN 0.322 nan 8.150 nan 0.000 0.460 102 A N -0.855 121.553 122.820 -0.686 0.000 2.264 102 A HA 0.622 4.942 4.320 0.001 0.000 0.304 102 A C -0.041 177.359 177.584 -0.307 0.000 1.100 102 A CA -0.139 51.458 52.037 -0.734 0.000 0.839 102 A CB 0.451 18.729 19.000 -1.202 0.000 1.121 102 A HN 0.166 nan 8.150 nan 0.000 0.496 103 T N 0.444 114.890 114.554 -0.181 0.000 2.847 103 T HA 0.677 5.027 4.350 0.001 0.000 0.291 103 T C -0.026 174.643 174.700 -0.051 0.000 0.998 103 T CA 0.487 62.535 62.100 -0.086 0.000 0.967 103 T CB 0.938 69.781 68.868 -0.042 0.000 0.954 103 T HN 2.196 nan 8.240 nan 0.000 0.441 104 G N 1.840 110.614 108.800 -0.042 0.000 2.539 104 G HA2 0.425 4.385 3.960 0.001 0.000 0.686 104 G HA3 0.425 4.385 3.960 0.001 0.000 0.686 104 G C 0.157 175.047 174.900 -0.017 0.000 1.258 104 G CA -0.258 44.831 45.100 -0.018 0.000 0.846 104 G HN 1.783 nan 8.290 nan 0.000 0.647 105 A N -0.319 122.500 122.820 -0.003 0.000 2.640 105 A HA 0.086 4.406 4.320 0.001 0.000 0.300 105 A C 1.559 179.142 177.584 -0.001 0.000 1.499 105 A CA 1.654 53.694 52.037 0.004 0.000 0.759 105 A CB -1.863 17.146 19.000 0.014 0.000 1.048 105 A HN 2.582 nan 8.150 nan 0.000 0.450 106 L N -4.141 117.079 121.223 -0.005 0.000 4.232 106 L HA -0.286 4.054 4.340 0.001 0.000 0.415 106 L C 1.636 178.495 176.870 -0.018 0.000 1.168 106 L CA 0.907 55.744 54.840 -0.005 0.000 0.966 106 L CB -1.856 40.208 42.059 0.009 0.000 2.052 106 L HN 2.413 nan 8.230 nan 0.000 0.887 107 G N -2.090 106.687 108.800 -0.038 0.000 2.175 107 G HA2 0.107 4.067 3.960 0.001 0.000 0.244 107 G HA3 0.107 4.067 3.960 0.001 0.000 0.244 107 G C 1.012 175.887 174.900 -0.043 0.000 0.982 107 G CA 0.480 45.540 45.100 -0.066 0.000 0.641 107 G HN 1.688 nan 8.290 nan 0.000 0.527 108 G N -1.577 107.218 108.800 -0.007 0.000 2.336 108 G HA2 0.191 4.151 3.960 0.001 0.000 0.194 108 G HA3 0.191 4.151 3.960 0.001 0.000 0.194 108 G C 1.824 176.750 174.900 0.044 0.000 0.999 108 G CA 1.120 46.248 45.100 0.047 0.000 0.669 108 G HN 1.761 nan 8.290 nan 0.000 0.482 109 G N 0.947 109.755 108.800 0.014 0.000 2.432 109 G HA2 0.208 4.169 3.960 0.001 0.000 0.219 109 G HA3 0.208 4.169 3.960 0.001 0.000 0.219 109 G C 1.704 176.620 174.900 0.025 0.000 1.135 109 G CA 1.784 46.893 45.100 0.016 0.000 0.767 109 G HN 1.422 nan 8.290 nan 0.000 0.550 110 G N 0.169 108.983 108.800 0.022 0.000 2.534 110 G HA2 0.067 4.027 3.960 0.001 0.000 0.217 110 G HA3 0.067 4.027 3.960 0.001 0.000 0.217 110 G C 1.435 176.352 174.900 0.028 0.000 1.128 110 G CA 0.264 45.377 45.100 0.022 0.000 0.784 110 G HN 0.447 nan 8.290 nan 0.000 0.542 111 L N 0.576 121.821 121.223 0.038 0.000 2.766 111 L HA 0.203 4.543 4.340 0.001 0.000 0.242 111 L C 1.661 178.564 176.870 0.055 0.000 1.136 111 L CA 0.785 55.651 54.840 0.045 0.000 0.933 111 L CB 0.637 42.726 42.059 0.050 0.000 1.241 111 L HN 0.249 nan 8.230 nan 0.000 0.522 112 T N -5.014 109.576 114.554 0.060 0.000 3.288 112 T HA 0.209 4.560 4.350 0.001 0.000 0.293 112 T C 0.302 175.045 174.700 0.072 0.000 1.008 112 T CA -0.433 61.713 62.100 0.075 0.000 0.929 112 T CB -0.044 68.883 68.868 0.099 0.000 1.152 112 T HN 0.067 nan 8.240 nan 0.000 0.517 113 E N 2.722 122.952 120.200 0.051 0.000 2.159 113 E HA 0.327 4.677 4.350 0.001 0.000 0.272 113 E C -0.008 176.618 176.600 0.044 0.000 1.138 113 E CA -0.186 56.238 56.400 0.040 0.000 0.915 113 E CB 0.337 30.048 29.700 0.019 0.000 1.028 113 E HN 0.706 nan 8.360 nan 0.000 0.423 114 I N 0.556 121.162 120.570 0.061 0.000 2.436 114 I HA 0.384 4.555 4.170 0.001 0.000 0.289 114 I C -0.321 175.829 176.117 0.056 0.000 1.010 114 I CA -1.002 60.336 61.300 0.064 0.000 1.098 114 I CB 1.431 39.482 38.000 0.086 0.000 1.266 114 I HN 0.174 nan 8.210 nan 0.000 0.434 115 N N 5.842 124.565 118.700 0.038 0.000 2.424 115 N HA 0.351 5.091 4.740 0.001 0.000 0.257 115 N C -2.590 172.950 175.510 0.051 0.000 1.250 115 N CA -1.225 51.843 53.050 0.029 0.000 0.946 115 N CB 0.380 38.878 38.487 0.018 0.000 1.175 115 N HN 0.446 nan 8.380 nan 0.000 0.477 116 P HA 0.023 nan 4.420 nan 0.000 0.264 116 P C 0.540 177.868 177.300 0.045 0.000 1.193 116 P CA 0.925 64.060 63.100 0.059 0.000 0.763 116 P CB 0.406 32.137 31.700 0.051 0.000 0.810 117 G N 1.686 110.514 108.800 0.047 0.000 2.176 117 G HA2 -0.189 3.772 3.960 0.001 0.000 0.232 117 G HA3 -0.189 3.772 3.960 0.001 0.000 0.232 117 G C -0.057 174.866 174.900 0.038 0.000 0.986 117 G CA -0.331 44.792 45.100 0.038 0.000 0.643 117 G HN 0.539 nan 8.290 nan 0.000 0.522 118 E N 0.059 120.287 120.200 0.046 0.000 2.235 118 E HA 0.648 4.999 4.350 0.001 0.000 0.265 118 E C 0.031 176.664 176.600 0.055 0.000 0.940 118 E CA -0.751 55.677 56.400 0.046 0.000 0.819 118 E CB 1.578 31.305 29.700 0.044 0.000 1.206 118 E HN 0.492 nan 8.360 nan 0.000 0.409 119 K N -0.429 120.002 120.400 0.052 0.000 2.466 119 K HA 0.706 5.027 4.320 0.001 0.000 0.260 119 K C -1.060 175.575 176.600 0.058 0.000 1.011 119 K CA -0.745 55.578 56.287 0.059 0.000 0.871 119 K CB 2.425 34.957 32.500 0.053 0.000 1.404 119 K HN 0.402 nan 8.250 nan 0.000 0.450 120 T N 0.475 115.069 114.554 0.067 0.000 2.853 120 T HA 0.556 4.906 4.350 0.001 0.000 0.311 120 T C -1.693 173.049 174.700 0.069 0.000 1.307 120 T CA -0.836 61.303 62.100 0.065 0.000 1.019 120 T CB 0.959 69.871 68.868 0.073 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.714 124.320 120.570 0.061 0.000 2.447 121 I HA 0.539 4.709 4.170 0.001 0.000 0.287 121 I C -1.146 175.011 176.117 0.066 0.000 1.023 121 I CA -0.969 60.367 61.300 0.060 0.000 1.083 121 I CB 1.861 39.884 38.000 0.038 0.000 1.245 121 I HN 0.406 nan 8.210 nan 0.000 0.434 122 L N 7.184 128.461 121.223 0.090 0.000 2.346 122 L HA 0.605 4.946 4.340 0.001 0.000 0.276 122 L C -0.604 176.316 176.870 0.084 0.000 1.006 122 L CA -0.205 54.699 54.840 0.106 0.000 0.817 122 L CB 1.582 43.742 42.059 0.168 0.000 1.272 122 L HN 0.595 nan 8.230 nan 0.000 0.421 123 R N 4.605 125.150 120.500 0.075 0.000 2.534 123 R HA 0.638 4.978 4.340 0.001 0.000 0.301 123 R C -1.768 174.610 176.300 0.129 0.000 0.961 123 R CA -0.568 55.556 56.100 0.039 0.000 0.871 123 R CB 1.202 31.506 30.300 0.008 0.000 1.170 123 R HN 0.674 nan 8.270 nan 0.000 0.446 124 F N 0.890 120.811 119.950 -0.048 0.000 2.599 124 F HA 0.518 5.045 4.527 0.000 0.000 0.311 124 F C -1.219 174.540 175.800 -0.069 0.000 1.076 124 F CA -1.243 56.720 58.000 -0.061 0.000 0.937 124 F CB 1.315 40.211 39.000 -0.174 0.000 1.282 124 F HN 0.282 nan 8.300 nan 0.000 0.460 125 K N 2.244 122.664 120.400 0.034 0.000 2.258 125 K HA 0.669 4.989 4.320 0.001 0.000 0.284 125 K C -0.447 176.064 176.600 -0.147 0.000 1.051 125 K CA -0.564 55.522 56.287 -0.336 0.000 0.923 125 K CB 1.214 33.529 32.500 -0.307 0.000 1.046 125 K HN 0.928 nan 8.250 nan 0.000 0.474 126 A N 3.934 126.569 122.820 -0.310 0.000 3.004 126 A HA 0.078 4.398 4.320 0.001 0.000 0.286 126 A C 1.008 178.532 177.584 -0.100 0.000 1.632 126 A CA -0.356 51.601 52.037 -0.132 0.000 1.339 126 A CB -0.638 18.250 19.000 -0.185 0.000 1.136 126 A HN 0.924 nan 8.150 nan 0.000 0.577 127 T N -1.389 113.125 114.554 -0.067 0.000 3.055 127 T HA 0.090 4.440 4.350 0.001 0.000 0.265 127 T C 0.639 175.344 174.700 0.009 0.000 1.111 127 T CA 0.844 62.917 62.100 -0.045 0.000 1.118 127 T CB -0.162 68.687 68.868 -0.032 0.000 0.909 127 T HN 0.510 nan 8.240 nan 0.000 0.501 128 K N 2.539 122.959 120.400 0.033 0.000 2.376 128 K HA 0.460 4.780 4.320 0.001 0.000 0.257 128 K C -3.065 173.681 176.600 0.244 0.000 0.939 128 K CA -2.460 53.910 56.287 0.138 0.000 0.809 128 K CB 2.207 34.828 32.500 0.201 0.000 1.121 128 K HN 0.074 nan 8.250 nan 0.000 0.425 129 P HA 0.315 nan 4.420 nan 0.000 0.285 129 P C -0.250 177.087 177.300 0.061 0.000 1.259 129 P CA -0.044 63.206 63.100 0.250 0.000 0.794 129 P CB 1.550 33.413 31.700 0.272 0.000 0.940 130 G N 0.956 109.674 108.800 -0.137 0.000 2.359 130 G HA2 0.331 4.292 3.960 0.001 0.000 0.293 130 G HA3 0.331 4.292 3.960 0.001 0.000 0.293 130 G C -1.157 173.337 174.900 -0.675 0.000 1.300 130 G CA -0.377 44.046 45.100 -1.127 0.000 0.888 130 G HN 0.495 nan 8.290 nan 0.000 0.541 131 V N -2.053 117.356 119.914 -0.841 0.000 2.539 131 V HA 0.929 5.049 4.120 0.001 0.000 0.292 131 V C -0.560 175.234 176.094 -0.500 0.000 1.045 131 V CA -0.916 61.157 62.300 -0.378 0.000 0.945 131 V CB 0.905 32.592 31.823 -0.225 0.000 0.993 131 V HN 0.789 nan 8.190 nan 0.000 0.464 132 F N 1.573 121.486 119.950 -0.063 0.000 2.591 132 F HA 0.613 5.141 4.527 0.001 0.000 0.309 132 F C 0.043 175.827 175.800 -0.026 0.000 1.098 132 F CA -0.971 57.034 58.000 0.009 0.000 0.937 132 F CB 2.220 41.264 39.000 0.073 0.000 1.250 132 F HN 0.426 nan 8.300 nan 0.000 0.447 133 V N 2.935 122.913 119.914 0.106 0.000 2.811 133 V HA 0.088 4.208 4.120 0.001 0.000 0.302 133 V C -0.696 175.260 176.094 -0.231 0.000 1.063 133 V CA -0.072 62.130 62.300 -0.162 0.000 1.088 133 V CB 0.623 32.281 31.823 -0.274 0.000 0.982 133 V HN 0.636 nan 8.190 nan 0.000 0.485 134 Y N 3.011 123.144 120.300 -0.279 0.000 2.536 134 Y HA 0.879 5.429 4.550 0.001 0.000 0.347 134 Y C -0.532 175.204 175.900 -0.274 0.000 1.000 134 Y CA -1.449 56.369 58.100 -0.469 0.000 1.051 134 Y CB 1.490 39.467 38.460 -0.806 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.150 118.880 119.070 -0.067 0.000 3.037 135 H HA 0.471 5.027 4.556 0.001 0.000 0.336 135 H C -1.555 173.906 175.328 0.223 0.000 1.323 135 H CA -1.501 54.619 56.048 0.120 0.000 1.159 135 H CB 0.669 30.446 29.762 0.025 0.000 1.882 135 H HN 1.136 nan 8.280 nan 0.000 0.535 136 C N 1.912 121.508 119.300 0.493 0.000 2.652 136 C HA 0.783 5.243 4.460 0.001 0.000 0.412 136 C C 0.595 175.773 174.990 0.314 0.000 1.294 136 C CA 0.726 59.941 59.018 0.329 0.000 2.127 136 C CB -0.988 26.908 27.740 0.259 0.000 2.691 136 C HN 1.022 nan 8.230 nan 0.000 0.615 137 A N 6.490 129.394 122.820 0.141 0.000 3.124 137 A HA 0.537 4.857 4.320 0.001 0.000 0.295 137 A C -3.003 174.585 177.584 0.006 0.000 1.199 137 A CA -0.673 51.441 52.037 0.128 0.000 0.845 137 A CB 0.361 19.486 19.000 0.208 0.000 1.381 137 A HN 0.700 nan 8.150 nan 0.000 0.537 138 P HA 0.417 nan 4.420 nan 0.000 0.282 138 P C -2.723 174.548 177.300 -0.049 0.000 1.262 138 P CA -1.317 61.706 63.100 -0.130 0.000 0.773 138 P CB 0.302 31.819 31.700 -0.305 0.000 0.879 139 P HA -0.026 nan 4.420 nan 0.000 0.260 139 P C 1.173 178.480 177.300 0.012 0.000 1.172 139 P CA 1.609 64.714 63.100 0.008 0.000 0.760 139 P CB -0.076 31.626 31.700 0.004 0.000 0.773 140 G N 3.052 111.874 108.800 0.035 0.000 2.225 140 G HA2 -0.264 3.696 3.960 0.001 0.000 0.254 140 G HA3 -0.264 3.696 3.960 0.001 0.000 0.254 140 G C 0.482 175.435 174.900 0.088 0.000 0.988 140 G CA 0.081 45.208 45.100 0.045 0.000 0.625 140 G HN 0.511 nan 8.290 nan 0.000 0.527 141 M N 0.840 120.508 119.600 0.113 0.000 3.017 141 M HA 0.301 4.782 4.480 0.001 0.000 0.423 141 M C 1.716 178.189 176.300 0.288 0.000 1.395 141 M CA -0.015 55.442 55.300 0.262 0.000 0.816 141 M CB 0.690 33.480 32.600 0.318 0.000 1.440 141 M HN 0.041 nan 8.290 nan 0.000 0.506 142 V N 2.363 122.388 119.914 0.185 0.000 2.223 142 V HA -0.134 3.986 4.120 0.001 0.000 0.244 142 V C -0.312 175.904 176.094 0.203 0.000 1.045 142 V CA 2.171 64.570 62.300 0.165 0.000 1.000 142 V CB -1.694 30.210 31.823 0.134 0.000 0.635 142 V HN 0.282 nan 8.190 nan 0.000 0.445 143 P HA -0.193 nan 4.420 nan 0.000 0.220 143 P C 1.425 178.863 177.300 0.231 0.000 1.148 143 P CA 1.562 64.743 63.100 0.135 0.000 0.803 143 P CB -0.183 31.558 31.700 0.068 0.000 0.782 144 W N 1.318 122.705 121.300 0.146 0.000 2.338 144 W HA -0.178 4.483 4.660 0.000 0.000 0.304 144 W C 2.460 179.094 176.519 0.192 0.000 1.212 144 W CA 1.679 59.129 57.345 0.176 0.000 1.264 144 W CB -1.255 28.384 29.460 0.298 0.000 1.142 144 W HN 0.097 nan 8.180 nan 0.000 0.512 145 H N -1.345 117.723 119.070 -0.003 0.000 2.357 145 H HA -0.133 4.424 4.556 0.001 0.000 0.301 145 H C 2.189 177.472 175.328 -0.075 0.000 1.082 145 H CA 1.956 57.910 56.048 -0.157 0.000 1.342 145 H CB -0.460 29.297 29.762 -0.008 0.000 1.389 145 H HN 0.007 nan 8.280 nan 0.000 0.511 146 V N 1.324 121.316 119.914 0.131 0.000 2.287 146 V HA -0.207 3.914 4.120 0.001 0.000 0.248 146 V C 2.705 178.812 176.094 0.022 0.000 1.053 146 V CA 1.805 64.133 62.300 0.046 0.000 1.027 146 V CB -0.568 31.218 31.823 -0.062 0.000 0.646 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 V N -2.702 117.249 119.914 0.061 0.000 3.573 147 V HA 0.114 4.234 4.120 0.001 0.000 0.270 147 V C 1.598 177.813 176.094 0.201 0.000 1.221 147 V CA 1.336 63.713 62.300 0.129 0.000 1.163 147 V CB -0.156 31.821 31.823 0.258 0.000 0.847 147 V HN 0.418 nan 8.190 nan 0.000 0.468 148 S N 0.967 116.693 115.700 0.044 0.000 2.634 148 S HA 0.468 4.939 4.470 0.001 0.000 0.221 148 S C 1.593 176.251 174.600 0.097 0.000 0.952 148 S CA 0.660 58.871 58.200 0.019 0.000 0.930 148 S CB 0.146 63.127 63.200 -0.365 0.000 0.780 148 S HN 1.336 nan 8.310 nan 0.000 0.498 149 G N 1.583 110.442 108.800 0.098 0.000 2.157 149 G HA2 -0.263 3.697 3.960 0.001 0.000 0.239 149 G HA3 -0.263 3.697 3.960 0.001 0.000 0.239 149 G C 0.236 175.154 174.900 0.030 0.000 0.982 149 G CA 0.057 45.197 45.100 0.066 0.000 0.650 149 G HN 0.496 nan 8.290 nan 0.000 0.527 150 M N 1.641 121.246 119.600 0.008 0.000 3.596 150 M HA 0.387 4.868 4.480 0.001 0.000 0.219 150 M C 0.369 176.841 176.300 0.287 0.000 1.471 150 M CA 0.301 55.612 55.300 0.019 0.000 1.644 150 M CB -0.711 31.820 32.600 -0.116 0.000 1.083 150 M HN 0.587 nan 8.290 nan 0.000 0.579 151 N N -0.395 118.462 118.700 0.261 0.000 2.710 151 N HA 0.874 5.615 4.740 0.001 0.000 0.257 151 N C -0.782 174.620 175.510 -0.180 0.000 1.327 151 N CA -0.860 52.242 53.050 0.087 0.000 0.861 151 N CB 1.399 39.889 38.487 0.005 0.000 1.532 151 N HN 0.151 nan 8.380 nan 0.000 0.499 152 G N -0.845 107.479 108.800 -0.794 0.000 2.772 152 G HA2 0.883 4.843 3.960 0.001 0.000 0.284 152 G HA3 0.883 4.843 3.960 0.001 0.000 0.284 152 G C -1.788 172.584 174.900 -0.880 0.000 1.217 152 G CA -0.297 44.302 45.100 -0.835 0.000 0.831 152 G HN 1.053 nan 8.290 nan 0.000 0.523 153 A N -0.963 121.434 122.820 -0.705 0.000 2.609 153 A HA 0.821 5.141 4.320 0.001 0.000 0.291 153 A C -1.001 176.544 177.584 -0.064 0.000 1.096 153 A CA -0.199 51.626 52.037 -0.354 0.000 0.684 153 A CB 1.267 20.030 19.000 -0.395 0.000 1.282 153 A HN 1.885 nan 8.150 nan 0.000 0.412 154 I N -1.714 118.908 120.570 0.087 0.000 3.002 154 I HA 0.858 5.028 4.170 0.001 0.000 0.310 154 I C -0.707 175.439 176.117 0.048 0.000 1.087 154 I CA -1.148 60.199 61.300 0.079 0.000 1.017 154 I CB 2.214 40.327 38.000 0.188 0.000 1.226 154 I HN 0.769 nan 8.210 nan 0.000 0.443 155 M N 4.823 124.422 119.600 -0.002 0.000 2.190 155 M HA 0.545 5.025 4.480 0.001 0.000 0.312 155 M C -1.871 174.463 176.300 0.057 0.000 0.990 155 M CA -0.692 54.625 55.300 0.027 0.000 0.927 155 M CB 1.791 34.358 32.600 -0.054 0.000 1.571 155 M HN 0.542 nan 8.290 nan 0.000 0.427 156 V N 6.810 126.822 119.914 0.163 0.000 2.294 156 V HA 0.336 4.457 4.120 0.001 0.000 0.272 156 V C -0.034 176.172 176.094 0.187 0.000 1.027 156 V CA -0.574 61.805 62.300 0.131 0.000 0.823 156 V CB 0.757 32.693 31.823 0.188 0.000 1.030 156 V HN 0.827 nan 8.190 nan 0.000 0.457 157 L N 7.211 128.431 121.223 -0.006 0.000 2.417 157 L HA 0.353 4.693 4.340 0.001 0.000 0.268 157 L C -2.043 174.879 176.870 0.086 0.000 1.158 157 L CA -1.573 53.251 54.840 -0.028 0.000 0.819 157 L CB 1.038 42.926 42.059 -0.285 0.000 1.112 157 L HN 0.372 nan 8.230 nan 0.000 0.458 158 P HA 0.078 nan 4.420 nan 0.000 0.269 158 P C -0.013 177.406 177.300 0.198 0.000 1.215 158 P CA -0.178 62.999 63.100 0.128 0.000 0.780 158 P CB 0.483 32.233 31.700 0.084 0.000 0.898 159 R N 1.312 121.910 120.500 0.162 0.000 2.152 159 R HA -0.104 4.236 4.340 0.001 0.000 0.232 159 R C 0.864 177.208 176.300 0.073 0.000 1.117 159 R CA 1.098 57.268 56.100 0.117 0.000 0.981 159 R CB -0.157 30.166 30.300 0.037 0.000 0.870 159 R HN 0.530 nan 8.270 nan 0.000 0.451 160 E N 0.368 120.628 120.200 0.099 0.000 2.419 160 E HA 0.140 4.491 4.350 0.001 0.000 0.190 160 E C 0.739 177.404 176.600 0.108 0.000 1.040 160 E CA 0.256 56.726 56.400 0.117 0.000 0.900 160 E CB 0.365 30.165 29.700 0.167 0.000 1.054 160 E HN 0.415 nan 8.360 nan 0.000 0.462 161 G N 0.978 109.814 108.800 0.060 0.000 2.750 161 G HA2 -0.294 3.666 3.960 0.001 0.000 0.228 161 G HA3 -0.294 3.666 3.960 0.001 0.000 0.228 161 G C -0.206 174.575 174.900 -0.198 0.000 1.367 161 G CA -0.487 44.569 45.100 -0.073 0.000 0.871 161 G HN 0.208 nan 8.290 nan 0.000 0.560 162 L N 0.467 121.478 121.223 -0.353 0.000 2.436 162 L HA 0.632 4.972 4.340 0.001 0.000 0.265 162 L C 0.649 177.205 176.870 -0.523 0.000 1.168 162 L CA -0.374 54.207 54.840 -0.431 0.000 0.815 162 L CB 0.978 42.767 42.059 -0.449 0.000 1.109 162 L HN 0.700 nan 8.230 nan 0.000 0.462 163 H N -1.265 117.737 119.070 -0.114 0.000 2.980 163 H HA 0.275 4.832 4.556 0.001 0.000 0.367 163 H C -0.896 174.408 175.328 -0.040 0.000 1.206 163 H CA -0.963 55.030 56.048 -0.091 0.000 1.126 163 H CB 1.382 31.111 29.762 -0.054 0.000 1.838 163 H HN 0.630 nan 8.280 nan 0.000 0.552 164 D N 0.012 120.368 120.400 -0.073 0.000 2.414 164 D HA 0.098 4.738 4.640 0.001 0.000 0.259 164 D C 1.575 177.888 176.300 0.021 0.000 1.269 164 D CA -0.215 53.690 54.000 -0.158 0.000 1.028 164 D CB 0.075 40.685 40.800 -0.316 0.000 1.093 164 D HN 0.665 nan 8.370 nan 0.000 0.545 165 G N -1.239 107.572 108.800 0.019 0.000 2.559 165 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 165 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 165 G C 0.844 175.763 174.900 0.031 0.000 1.126 165 G CA 0.348 45.474 45.100 0.042 0.000 0.778 165 G HN 0.415 nan 8.290 nan 0.000 0.543 166 K N -0.563 119.849 120.400 0.020 0.000 2.455 166 K HA 0.411 4.731 4.320 0.001 0.000 0.206 166 K C 1.270 177.872 176.600 0.003 0.000 1.027 166 K CA 0.366 56.659 56.287 0.010 0.000 1.113 166 K CB 0.861 33.367 32.500 0.010 0.000 0.850 166 K HN 0.151 nan 8.250 nan 0.000 0.503 167 G N 1.172 109.978 108.800 0.010 0.000 2.179 167 G HA2 -0.349 3.611 3.960 0.001 0.000 0.260 167 G HA3 -0.349 3.611 3.960 0.001 0.000 0.260 167 G C -0.037 174.917 174.900 0.089 0.000 0.977 167 G CA 0.104 45.193 45.100 -0.019 0.000 0.641 167 G HN 0.292 nan 8.290 nan 0.000 0.533 168 K N 1.095 121.538 120.400 0.072 0.000 2.322 168 K HA 0.625 4.945 4.320 0.001 0.000 0.283 168 K C 0.990 177.603 176.600 0.022 0.000 1.042 168 K CA 0.093 56.410 56.287 0.050 0.000 0.958 168 K CB 0.499 32.983 32.500 -0.026 0.000 0.984 168 K HN 0.572 nan 8.250 nan 0.000 0.473 169 A N 4.860 127.660 122.820 -0.034 0.000 2.511 169 A HA 0.226 4.546 4.320 0.001 0.000 0.242 169 A C -0.416 176.965 177.584 -0.339 0.000 1.069 169 A CA -0.022 51.818 52.037 -0.328 0.000 0.763 169 A CB 0.021 18.868 19.000 -0.254 0.000 1.001 169 A HN 0.745 nan 8.150 nan 0.000 0.498 170 L N 2.942 123.899 121.223 -0.444 0.000 2.345 170 L HA 0.364 4.705 4.340 0.001 0.000 0.274 170 L C -0.429 176.321 176.870 -0.201 0.000 0.999 170 L CA -0.205 54.340 54.840 -0.492 0.000 0.849 170 L CB 1.906 43.464 42.059 -0.836 0.000 1.220 170 L HN 0.707 nan 8.230 nan 0.000 0.422 171 T N 1.741 116.302 114.554 0.011 0.000 2.791 171 T HA 0.429 4.780 4.350 0.001 0.000 0.288 171 T C -0.494 174.351 174.700 0.241 0.000 0.999 171 T CA -0.442 61.672 62.100 0.023 0.000 0.952 171 T CB 0.534 69.349 68.868 -0.088 0.000 0.938 171 T HN 0.286 nan 8.240 nan 0.000 0.444 172 Y N 0.808 121.257 120.300 0.249 0.000 2.307 172 Y HA 0.507 5.058 4.550 0.000 0.000 0.324 172 Y C 0.738 176.637 175.900 -0.001 0.000 1.238 172 Y CA -1.069 57.063 58.100 0.054 0.000 1.280 172 Y CB 0.581 39.023 38.460 -0.031 0.000 1.248 172 Y HN 0.420 nan 8.280 nan 0.000 0.508 173 D N 0.951 121.424 120.400 0.122 0.000 2.216 173 D HA 0.049 4.689 4.640 0.001 0.000 0.208 173 D C -0.145 176.224 176.300 0.116 0.000 0.960 173 D CA 1.054 55.096 54.000 0.070 0.000 0.861 173 D CB 0.339 41.168 40.800 0.048 0.000 0.985 173 D HN 0.566 nan 8.370 nan 0.000 0.493 174 K N 0.203 120.695 120.400 0.153 0.000 2.477 174 K HA 0.601 4.921 4.320 0.001 0.000 0.255 174 K C -0.957 175.622 176.600 -0.036 0.000 0.952 174 K CA -0.661 55.648 56.287 0.037 0.000 0.826 174 K CB 3.321 35.804 32.500 -0.030 0.000 1.331 174 K HN -0.115 nan 8.250 nan 0.000 0.437 175 I N 1.727 122.168 120.570 -0.215 0.000 2.582 175 I HA 0.439 4.609 4.170 0.001 0.000 0.292 175 I C -1.809 174.068 176.117 -0.399 0.000 1.066 175 I CA -0.754 60.363 61.300 -0.305 0.000 1.053 175 I CB 1.260 39.067 38.000 -0.321 0.000 1.241 175 I HN 0.569 nan 8.210 nan 0.000 0.421 176 Y N 6.082 126.364 120.300 -0.030 0.000 2.499 176 Y HA 0.432 4.982 4.550 0.001 0.000 0.347 176 Y C -1.142 174.754 175.900 -0.007 0.000 0.987 176 Y CA -0.588 57.474 58.100 -0.062 0.000 1.044 176 Y CB 1.813 40.186 38.460 -0.144 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.292 122.599 120.300 0.012 0.000 2.345 177 Y HA 0.671 5.222 4.550 0.001 0.000 0.331 177 Y C -1.523 174.290 175.900 -0.144 0.000 0.959 177 Y CA -1.833 56.231 58.100 -0.059 0.000 1.204 177 Y CB 0.836 39.271 38.460 -0.042 0.000 1.135 177 Y HN 0.356 nan 8.280 nan 0.000 0.477 178 V N 6.505 126.147 119.914 -0.454 0.000 2.333 178 V HA 0.536 4.657 4.120 0.001 0.000 0.274 178 V C 0.539 176.087 176.094 -0.909 0.000 1.028 178 V CA -0.421 61.431 62.300 -0.747 0.000 0.851 178 V CB 1.049 32.389 31.823 -0.806 0.000 1.000 178 V HN 0.997 nan 8.190 nan 0.000 0.456 179 G N 3.585 111.834 108.800 -0.919 0.000 2.319 179 G HA2 0.514 4.475 3.960 0.001 0.000 0.308 179 G HA3 0.514 4.475 3.960 0.001 0.000 0.308 179 G C -0.468 174.271 174.900 -0.268 0.000 1.117 179 G CA -0.309 44.450 45.100 -0.569 0.000 0.903 179 G HN 0.717 nan 8.290 nan 0.000 0.436 180 E N 1.464 121.591 120.200 -0.122 0.000 2.175 180 E HA 0.428 4.778 4.350 0.001 0.000 0.278 180 E C -0.737 175.826 176.600 -0.062 0.000 0.969 180 E CA -0.677 55.774 56.400 0.086 0.000 0.796 180 E CB 1.211 31.107 29.700 0.326 0.000 1.104 180 E HN 0.341 nan 8.360 nan 0.000 0.395 181 Q N 3.610 123.302 119.800 -0.180 0.000 2.310 181 Q HA 0.196 4.537 4.340 0.001 0.000 0.270 181 Q C -1.792 173.907 176.000 -0.501 0.000 1.025 181 Q CA -0.831 54.723 55.803 -0.415 0.000 0.772 181 Q CB 1.322 29.646 28.738 -0.690 0.000 1.253 181 Q HN 0.563 nan 8.270 nan 0.000 0.450 182 D N 3.314 123.482 120.400 -0.387 0.000 2.249 182 D HA 0.297 4.938 4.640 0.001 0.000 0.246 182 D C -0.788 175.262 176.300 -0.417 0.000 1.114 182 D CA -0.112 53.683 54.000 -0.342 0.000 0.854 182 D CB 0.455 41.177 40.800 -0.130 0.000 1.132 182 D HN 0.209 nan 8.370 nan 0.000 0.461 183 F N 0.956 120.735 119.950 -0.286 0.000 2.538 183 F HA 0.377 4.904 4.527 0.001 0.000 0.325 183 F C -0.419 175.116 175.800 -0.443 0.000 1.066 183 F CA -1.126 56.758 58.000 -0.194 0.000 0.946 183 F CB 1.577 40.483 39.000 -0.157 0.000 1.199 183 F HN 0.199 nan 8.300 nan 0.000 0.473 184 Y N 1.381 121.862 120.300 0.301 0.000 2.662 184 Y HA 0.476 5.026 4.550 0.001 0.000 0.358 184 Y C -0.664 175.356 175.900 0.200 0.000 1.041 184 Y CA -0.896 57.333 58.100 0.215 0.000 1.184 184 Y CB 0.974 39.531 38.460 0.161 0.000 1.114 184 Y HN 0.138 nan 8.280 nan 0.000 0.650 185 V N 4.111 124.195 119.914 0.284 0.000 2.406 185 V HA 0.328 4.448 4.120 0.001 0.000 0.272 185 V C -2.145 174.180 176.094 0.384 0.000 1.043 185 V CA -2.334 60.122 62.300 0.260 0.000 0.915 185 V CB 1.152 33.005 31.823 0.050 0.000 0.988 185 V HN 0.361 nan 8.190 nan 0.000 0.466 186 P HA 0.242 nan 4.420 nan 0.000 0.267 186 P C -0.412 177.051 177.300 0.272 0.000 1.200 186 P CA 0.007 63.277 63.100 0.285 0.000 0.772 186 P CB 0.582 32.467 31.700 0.308 0.000 0.855 187 R N 1.371 121.953 120.500 0.136 0.000 2.787 187 R HA 0.403 4.744 4.340 0.001 0.000 0.271 187 R C 0.150 176.452 176.300 0.003 0.000 0.993 187 R CA -0.773 55.329 56.100 0.003 0.000 0.993 187 R CB 0.867 31.093 30.300 -0.124 0.000 1.155 187 R HN 0.495 nan 8.270 nan 0.000 0.486 188 D N -0.065 120.314 120.400 -0.035 0.000 2.478 188 D HA 0.014 4.655 4.640 0.001 0.000 0.269 188 D C 0.444 176.721 176.300 -0.037 0.000 1.232 188 D CA -0.424 53.559 54.000 -0.028 0.000 1.059 188 D CB 0.484 41.262 40.800 -0.037 0.000 1.104 188 D HN 0.281 nan 8.370 nan 0.000 0.566 189 E N -0.825 119.358 120.200 -0.029 0.000 2.333 189 E HA -0.113 4.238 4.350 0.001 0.000 0.198 189 E C 0.527 177.104 176.600 -0.038 0.000 1.007 189 E CA 0.702 57.085 56.400 -0.028 0.000 0.845 189 E CB -0.538 29.151 29.700 -0.019 0.000 0.766 189 E HN 0.520 nan 8.360 nan 0.000 0.507 190 N N -0.630 118.041 118.700 -0.048 0.000 2.270 190 N HA 0.145 4.885 4.740 0.001 0.000 0.198 190 N C 0.723 176.185 175.510 -0.079 0.000 1.117 190 N CA 0.401 53.419 53.050 -0.053 0.000 0.845 190 N CB 1.076 39.536 38.487 -0.045 0.000 0.980 190 N HN 0.132 nan 8.380 nan 0.000 0.486 191 G N 1.496 110.234 108.800 -0.103 0.000 2.143 191 G HA2 -0.334 3.626 3.960 0.001 0.000 0.248 191 G HA3 -0.334 3.626 3.960 0.001 0.000 0.248 191 G C 0.006 174.750 174.900 -0.260 0.000 0.991 191 G CA 0.029 45.029 45.100 -0.167 0.000 0.689 191 G HN 0.387 nan 8.290 nan 0.000 0.522 192 K N 0.203 120.488 120.400 -0.193 0.000 2.172 192 K HA 0.521 4.841 4.320 0.001 0.000 0.276 192 K C 0.050 176.548 176.600 -0.171 0.000 1.013 192 K CA -0.896 55.283 56.287 -0.179 0.000 0.913 192 K CB 0.508 32.963 32.500 -0.075 0.000 1.055 192 K HN 0.142 nan 8.250 nan 0.000 0.461 193 Y N 3.052 123.363 120.300 0.017 0.000 2.620 193 Y HA -0.019 4.532 4.550 0.001 0.000 0.330 193 Y C 0.651 176.544 175.900 -0.011 0.000 1.186 193 Y CA 0.175 58.294 58.100 0.031 0.000 1.467 193 Y CB 0.565 39.058 38.460 0.055 0.000 1.262 193 Y HN 0.353 nan 8.280 nan 0.000 0.550 194 K N 4.120 124.607 120.400 0.147 0.000 2.237 194 K HA 0.274 4.594 4.320 0.001 0.000 0.270 194 K C -0.466 176.048 176.600 -0.142 0.000 1.015 194 K CA -0.587 55.655 56.287 -0.075 0.000 0.949 194 K CB 0.734 33.132 32.500 -0.170 0.000 0.976 194 K HN 0.525 nan 8.250 nan 0.000 0.472 195 K N 1.870 122.079 120.400 -0.319 0.000 2.267 195 K HA 0.421 4.741 4.320 0.001 0.000 0.246 195 K C -1.123 175.201 176.600 -0.459 0.000 0.954 195 K CA -0.770 55.389 56.287 -0.214 0.000 0.824 195 K CB 1.308 33.759 32.500 -0.081 0.000 1.167 195 K HN 0.396 nan 8.250 nan 0.000 0.431 196 Y N -0.266 120.139 120.300 0.175 0.000 2.615 196 Y HA 0.200 4.750 4.550 0.001 0.000 0.341 196 Y C 0.591 176.647 175.900 0.260 0.000 1.089 196 Y CA -0.894 57.310 58.100 0.174 0.000 1.049 196 Y CB 1.704 40.228 38.460 0.108 0.000 1.296 196 Y HN 0.500 nan 8.280 nan 0.000 0.470 197 E N 0.656 121.033 120.200 0.295 0.000 2.501 197 E HA 0.482 4.832 4.350 0.001 0.000 0.201 197 E C -0.605 176.104 176.600 0.180 0.000 1.016 197 E CA -0.012 56.524 56.400 0.227 0.000 0.920 197 E CB 1.026 30.803 29.700 0.129 0.000 1.023 197 E HN 0.561 nan 8.360 nan 0.000 0.474 198 A N 0.745 123.582 122.820 0.028 0.000 2.589 198 A HA 0.516 4.836 4.320 0.001 0.000 0.296 198 A C -2.392 174.918 177.584 -0.456 0.000 1.062 198 A CA -1.134 50.840 52.037 -0.106 0.000 0.686 198 A CB 1.330 20.322 19.000 -0.013 0.000 1.282 198 A HN -0.229 nan 8.150 nan 0.000 0.404 199 P HA -0.093 nan 4.420 nan 0.000 0.215 199 P C 1.680 179.008 177.300 0.046 0.000 1.153 199 P CA 2.222 65.177 63.100 -0.242 0.000 0.853 199 P CB 0.196 31.895 31.700 -0.001 0.000 0.788 200 G N -0.178 108.660 108.800 0.063 0.000 2.448 200 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 200 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 200 G C 1.057 175.913 174.900 -0.073 0.000 1.127 200 G CA 0.724 45.841 45.100 0.028 0.000 0.766 200 G HN 0.180 nan 8.290 nan 0.000 0.552 201 D N 0.993 121.332 120.400 -0.102 0.000 2.218 201 D HA -0.012 4.628 4.640 0.001 0.000 0.204 201 D C 2.583 178.703 176.300 -0.300 0.000 0.976 201 D CA 1.119 55.063 54.000 -0.093 0.000 0.853 201 D CB -0.224 40.597 40.800 0.035 0.000 0.939 201 D HN 0.362 nan 8.370 nan 0.000 0.481 202 A N -0.578 121.919 122.820 -0.539 0.000 2.178 202 A HA -0.038 4.283 4.320 0.001 0.000 0.211 202 A C 1.864 179.224 177.584 -0.373 0.000 1.157 202 A CA 0.085 51.598 52.037 -0.874 0.000 0.780 202 A CB -0.631 17.893 19.000 -0.792 0.000 0.828 202 A HN 0.271 nan 8.150 nan 0.000 0.476 203 Y N 0.852 120.896 120.300 -0.428 0.000 2.030 203 Y HA -0.334 4.216 4.550 0.001 0.000 0.274 203 Y C 2.366 177.996 175.900 -0.451 0.000 1.153 203 Y CA 2.598 60.287 58.100 -0.685 0.000 1.115 203 Y CB -0.214 37.705 38.460 -0.903 0.000 0.969 203 Y HN 0.469 nan 8.280 nan 0.000 0.488 204 E N -0.266 119.738 120.200 -0.326 0.000 2.058 204 E HA -0.260 4.090 4.350 0.001 0.000 0.194 204 E C 1.754 178.205 176.600 -0.249 0.000 0.997 204 E CA 1.700 57.923 56.400 -0.296 0.000 0.801 204 E CB -0.184 29.461 29.700 -0.092 0.000 0.746 204 E HN 0.552 nan 8.360 nan 0.000 0.450 205 D N -0.416 119.891 120.400 -0.154 0.000 2.117 205 D HA -0.120 4.520 4.640 0.001 0.000 0.197 205 D C 1.926 178.191 176.300 -0.060 0.000 0.987 205 D CA 1.560 55.531 54.000 -0.049 0.000 0.829 205 D CB -0.470 40.379 40.800 0.082 0.000 0.961 205 D HN 0.196 nan 8.370 nan 0.000 0.460 206 T N 0.381 114.859 114.554 -0.127 0.000 2.777 206 T HA -0.069 4.282 4.350 0.001 0.000 0.266 206 T C 2.259 176.886 174.700 -0.120 0.000 1.040 206 T CA 0.530 62.607 62.100 -0.038 0.000 1.141 206 T CB -0.277 68.624 68.868 0.056 0.000 0.868 206 T HN -0.031 nan 8.240 nan 0.000 0.444 207 V N 1.657 121.364 119.914 -0.346 0.000 2.332 207 V HA -0.199 3.921 4.120 0.001 0.000 0.248 207 V C 2.524 178.506 176.094 -0.187 0.000 1.055 207 V CA 1.665 63.757 62.300 -0.347 0.000 1.038 207 V CB -0.532 30.945 31.823 -0.578 0.000 0.651 207 V HN 0.450 nan 8.190 nan 0.000 0.450 208 K N -0.117 120.199 120.400 -0.139 0.000 2.063 208 K HA -0.175 4.145 4.320 0.001 0.000 0.208 208 K C 1.998 178.591 176.600 -0.011 0.000 1.048 208 K CA 1.801 58.050 56.287 -0.063 0.000 0.928 208 K CB -0.151 32.326 32.500 -0.037 0.000 0.713 208 K HN 0.374 nan 8.250 nan 0.000 0.442 209 V N 1.251 121.185 119.914 0.033 0.000 2.358 209 V HA -0.246 3.875 4.120 0.001 0.000 0.246 209 V C 2.330 178.492 176.094 0.113 0.000 1.047 209 V CA 1.761 64.138 62.300 0.129 0.000 1.035 209 V CB -0.397 31.567 31.823 0.235 0.000 0.658 209 V HN 0.367 nan 8.190 nan 0.000 0.452 210 M N -0.378 119.179 119.600 -0.071 0.000 2.108 210 M HA -0.198 4.283 4.480 0.001 0.000 0.261 210 M C 2.354 178.520 176.300 -0.223 0.000 1.066 210 M CA 1.889 56.937 55.300 -0.422 0.000 1.107 210 M CB -0.473 31.872 32.600 -0.425 0.000 1.356 210 M HN 0.178 nan 8.290 nan 0.000 0.406 211 R N -0.291 120.142 120.500 -0.111 0.000 2.237 211 R HA -0.074 4.266 4.340 0.001 0.000 0.219 211 R C 2.129 178.422 176.300 -0.012 0.000 1.080 211 R CA 1.602 57.664 56.100 -0.062 0.000 0.995 211 R CB -0.654 29.614 30.300 -0.054 0.000 0.875 211 R HN 0.528 nan 8.270 nan 0.000 0.462 212 T N -1.424 113.146 114.554 0.026 0.000 3.085 212 T HA 0.038 4.389 4.350 0.001 0.000 0.263 212 T C 1.096 175.849 174.700 0.087 0.000 1.127 212 T CA 0.239 62.376 62.100 0.061 0.000 1.103 212 T CB -0.218 68.704 68.868 0.089 0.000 0.921 212 T HN 0.288 nan 8.240 nan 0.000 0.510 213 L N 0.293 121.575 121.223 0.097 0.000 4.137 213 L HA -0.144 4.197 4.340 0.001 0.000 0.421 213 L C -0.443 176.563 176.870 0.227 0.000 1.162 213 L CA 0.650 55.577 54.840 0.145 0.000 0.978 213 L CB -2.845 39.263 42.059 0.081 0.000 1.957 213 L HN 0.384 nan 8.230 nan 0.000 0.978 214 T N 0.432 115.153 114.554 0.279 0.000 2.977 214 T HA 0.426 4.776 4.350 0.001 0.000 0.346 214 T C -2.178 172.599 174.700 0.128 0.000 1.140 214 T CA -1.067 61.136 62.100 0.172 0.000 1.040 214 T CB 1.721 70.651 68.868 0.103 0.000 1.046 214 T HN -0.039 nan 8.240 nan 0.000 0.494 215 P HA 0.124 nan 4.420 nan 0.000 0.271 215 P C 1.129 178.306 177.300 -0.206 0.000 1.218 215 P CA -0.216 62.558 63.100 -0.543 0.000 0.780 215 P CB 0.755 32.109 31.700 -0.578 0.000 0.901 216 T N -1.089 113.392 114.554 -0.121 0.000 3.014 216 T HA -0.008 4.342 4.350 0.001 0.000 0.263 216 T C 0.247 174.799 174.700 -0.247 0.000 1.078 216 T CA 0.930 63.022 62.100 -0.012 0.000 1.135 216 T CB -0.539 68.481 68.868 0.253 0.000 0.895 216 T HN 0.513 nan 8.240 nan 0.000 0.480 217 H N -0.813 118.182 119.070 -0.125 0.000 2.894 217 H HA 0.701 5.258 4.556 0.001 0.000 0.367 217 H C -1.508 173.720 175.328 -0.166 0.000 1.144 217 H CA -0.869 55.116 56.048 -0.105 0.000 1.180 217 H CB 2.267 32.016 29.762 -0.021 0.000 1.758 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.308 123.168 119.914 -0.090 0.000 2.447 218 V HA 0.514 4.634 4.120 0.001 0.000 0.292 218 V C -0.623 175.306 176.094 -0.275 0.000 1.021 218 V CA -0.761 61.420 62.300 -0.198 0.000 0.850 218 V CB 1.369 33.066 31.823 -0.209 0.000 1.005 218 V HN 0.677 nan 8.190 nan 0.000 0.426 219 V N 1.306 121.056 119.914 -0.273 0.000 2.962 219 V HA 0.771 4.892 4.120 0.001 0.000 0.313 219 V C -1.146 174.821 176.094 -0.211 0.000 1.099 219 V CA -0.836 61.289 62.300 -0.290 0.000 0.971 219 V CB 2.377 34.153 31.823 -0.079 0.000 1.028 219 V HN 0.415 nan 8.190 nan 0.000 0.430 220 F N 1.843 121.708 119.950 -0.141 0.000 2.399 220 F HA 0.566 5.093 4.527 0.001 0.000 0.334 220 F C 1.341 177.039 175.800 -0.171 0.000 1.097 220 F CA -0.630 57.260 58.000 -0.184 0.000 1.076 220 F CB 0.509 39.404 39.000 -0.176 0.000 1.162 220 F HN 0.942 nan 8.300 nan 0.000 0.495 221 N N 1.480 120.176 118.700 -0.006 0.000 2.735 221 N HA -0.235 4.505 4.740 0.001 0.000 0.248 221 N C 1.032 176.537 175.510 -0.008 0.000 1.083 221 N CA 0.761 53.774 53.050 -0.063 0.000 0.703 221 N CB -0.720 37.715 38.487 -0.085 0.000 1.005 221 N HN 1.173 nan 8.380 nan 0.000 0.550 222 G N -2.036 106.778 108.800 0.024 0.000 2.179 222 G HA2 -0.057 3.904 3.960 0.001 0.000 0.260 222 G HA3 -0.057 3.904 3.960 0.001 0.000 0.260 222 G C 0.000 174.982 174.900 0.136 0.000 0.977 222 G CA 0.843 46.019 45.100 0.126 0.000 0.641 222 G HN 1.410 nan 8.290 nan 0.000 0.533 223 A N -1.219 121.631 122.820 0.050 0.000 2.589 223 A HA 0.755 5.075 4.320 0.001 0.000 0.296 223 A C -0.136 177.429 177.584 -0.030 0.000 1.062 223 A CA 0.083 52.124 52.037 0.007 0.000 0.686 223 A CB 1.230 20.215 19.000 -0.025 0.000 1.282 223 A HN 1.442 nan 8.150 nan 0.000 0.404 224 V N 1.690 121.585 119.914 -0.031 0.000 2.584 224 V HA 0.359 4.479 4.120 0.001 0.000 0.303 224 V C 1.718 177.773 176.094 -0.066 0.000 1.035 224 V CA 2.100 64.365 62.300 -0.059 0.000 1.172 224 V CB 0.282 32.093 31.823 -0.020 0.000 0.896 224 V HN 2.449 nan 8.190 nan 0.000 0.486 225 G N 3.760 112.501 108.800 -0.098 0.000 2.189 225 G HA2 -0.267 3.693 3.960 0.001 0.000 0.267 225 G HA3 -0.267 3.693 3.960 0.001 0.000 0.267 225 G C 1.026 175.871 174.900 -0.091 0.000 0.975 225 G CA 0.669 45.709 45.100 -0.101 0.000 0.644 225 G HN 1.391 nan 8.290 nan 0.000 0.537 226 A N -0.090 122.689 122.820 -0.069 0.000 1.873 226 A HA 0.162 4.482 4.320 0.001 0.000 0.218 226 A C 1.852 179.388 177.584 -0.080 0.000 1.193 226 A CA 1.658 53.661 52.037 -0.056 0.000 0.629 226 A CB -0.283 18.696 19.000 -0.036 0.000 0.826 226 A HN 0.989 nan 8.150 nan 0.000 0.447 227 L N 1.354 122.520 121.223 -0.094 0.000 2.934 227 L HA 0.206 4.547 4.340 0.001 0.000 0.233 227 L C 0.354 177.108 176.870 -0.193 0.000 1.358 227 L CA -0.041 54.705 54.840 -0.156 0.000 1.233 227 L CB -0.928 41.022 42.059 -0.181 0.000 1.594 227 L HN 0.531 nan 8.230 nan 0.000 0.439 228 T N -4.413 110.038 114.554 -0.171 0.000 2.865 228 T HA 0.766 5.117 4.350 0.001 0.000 0.294 228 T C 0.705 175.378 174.700 -0.046 0.000 1.119 228 T CA 0.033 62.029 62.100 -0.174 0.000 1.007 228 T CB 2.538 71.222 68.868 -0.305 0.000 1.225 228 T HN 0.338 nan 8.240 nan 0.000 0.515 229 G N 2.466 111.291 108.800 0.041 0.000 2.634 229 G HA2 -0.413 3.547 3.960 0.001 0.000 0.318 229 G HA3 -0.413 3.547 3.960 0.001 0.000 0.318 229 G C 0.813 175.729 174.900 0.027 0.000 1.207 229 G CA 1.182 46.309 45.100 0.046 0.000 0.987 229 G HN 1.284 nan 8.290 nan 0.000 0.547 230 D N 0.922 121.334 120.400 0.021 0.000 2.263 230 D HA -0.056 4.584 4.640 0.001 0.000 0.208 230 D C 1.679 177.994 176.300 0.024 0.000 0.971 230 D CA 1.694 55.711 54.000 0.028 0.000 0.867 230 D CB -0.183 40.635 40.800 0.030 0.000 0.929 230 D HN 0.622 nan 8.370 nan 0.000 0.492 231 K N 0.034 120.425 120.400 -0.014 0.000 2.478 231 K HA 0.396 4.716 4.320 0.001 0.000 0.205 231 K C 0.220 176.728 176.600 -0.153 0.000 1.033 231 K CA -0.310 55.942 56.287 -0.058 0.000 1.091 231 K CB 1.395 33.855 32.500 -0.065 0.000 0.844 231 K HN 0.086 nan 8.250 nan 0.000 0.507 232 A N 1.500 124.252 122.820 -0.113 0.000 2.531 232 A HA 0.153 4.473 4.320 0.001 0.000 0.236 232 A C 0.311 177.699 177.584 -0.328 0.000 1.062 232 A CA 0.111 52.043 52.037 -0.176 0.000 0.760 232 A CB 0.006 18.991 19.000 -0.025 0.000 0.995 232 A HN 0.248 nan 8.150 nan 0.000 0.501 233 M N 1.724 120.915 119.600 -0.682 0.000 2.241 233 M HA 0.365 4.846 4.480 0.001 0.000 0.335 233 M C 0.667 176.673 176.300 -0.490 0.000 1.122 233 M CA 0.269 54.950 55.300 -1.033 0.000 1.164 233 M CB 1.063 32.336 32.600 -2.213 0.000 1.459 233 M HN 0.855 nan 8.290 nan 0.000 0.461 234 T N -0.498 114.001 114.554 -0.092 0.000 2.907 234 T HA 0.945 5.295 4.350 0.001 0.000 0.292 234 T C -0.831 173.989 174.700 0.200 0.000 1.043 234 T CA -0.858 61.300 62.100 0.097 0.000 1.003 234 T CB 2.077 71.010 68.868 0.109 0.000 1.084 234 T HN 0.884 nan 8.240 nan 0.000 0.483 235 A N 0.686 123.524 122.820 0.030 0.000 2.557 235 A HA 1.008 5.328 4.320 0.001 0.000 0.292 235 A C -1.242 176.283 177.584 -0.098 0.000 1.139 235 A CA -0.692 51.314 52.037 -0.051 0.000 0.665 235 A CB 0.864 19.696 19.000 -0.279 0.000 1.285 235 A HN 1.830 nan 8.150 nan 0.000 0.433 236 A N -0.582 122.206 122.820 -0.054 0.000 2.469 236 A HA 0.701 5.021 4.320 0.001 0.000 0.299 236 A C -0.477 177.126 177.584 0.031 0.000 1.098 236 A CA -0.490 51.542 52.037 -0.008 0.000 0.737 236 A CB 0.947 19.964 19.000 0.030 0.000 1.312 236 A HN 1.675 nan 8.150 nan 0.000 0.414 237 V N 1.390 121.342 119.914 0.064 0.000 2.644 237 V HA 0.343 4.464 4.120 0.001 0.000 0.305 237 V C 1.651 177.783 176.094 0.065 0.000 1.053 237 V CA 2.297 64.653 62.300 0.093 0.000 1.186 237 V CB 0.197 32.069 31.823 0.082 0.000 0.895 237 V HN 2.201 nan 8.190 nan 0.000 0.490 238 G N 3.575 112.408 108.800 0.054 0.000 2.234 238 G HA2 -0.243 3.717 3.960 0.001 0.000 0.235 238 G HA3 -0.243 3.717 3.960 0.001 0.000 0.235 238 G C 0.200 175.118 174.900 0.030 0.000 0.997 238 G CA 0.270 45.386 45.100 0.025 0.000 0.623 238 G HN 0.742 nan 8.290 nan 0.000 0.514 239 E N 1.182 121.420 120.200 0.064 0.000 2.338 239 E HA 0.508 4.859 4.350 0.001 0.000 0.272 239 E C 0.169 176.794 176.600 0.042 0.000 1.029 239 E CA -0.284 56.157 56.400 0.070 0.000 0.872 239 E CB 0.337 30.096 29.700 0.098 0.000 1.015 239 E HN 0.339 nan 8.360 nan 0.000 0.417 240 K N 2.574 122.963 120.400 -0.019 0.000 2.211 240 K HA 0.375 4.696 4.320 0.001 0.000 0.275 240 K C -1.206 175.264 176.600 -0.217 0.000 1.024 240 K CA -0.661 55.504 56.287 -0.205 0.000 0.887 240 K CB 1.708 34.116 32.500 -0.155 0.000 1.084 240 K HN 0.189 nan 8.250 nan 0.000 0.463 241 V N 4.066 123.792 119.914 -0.315 0.000 2.656 241 V HA 0.328 4.449 4.120 0.001 0.000 0.307 241 V C -0.938 174.992 176.094 -0.273 0.000 1.051 241 V CA -1.055 61.172 62.300 -0.121 0.000 0.893 241 V CB 1.726 33.666 31.823 0.195 0.000 0.999 241 V HN 0.559 nan 8.190 nan 0.000 0.426 242 L N 5.928 127.011 121.223 -0.232 0.000 2.282 242 L HA 0.628 4.969 4.340 0.001 0.000 0.288 242 L C -0.550 176.300 176.870 -0.033 0.000 1.033 242 L CA 0.203 54.938 54.840 -0.175 0.000 0.807 242 L CB 1.024 42.802 42.059 -0.469 0.000 1.209 242 L HN 0.551 nan 8.230 nan 0.000 0.423 243 I N 6.133 126.757 120.570 0.090 0.000 2.330 243 I HA 0.304 4.474 4.170 0.001 0.000 0.286 243 I C -0.537 175.703 176.117 0.205 0.000 1.025 243 I CA -0.756 60.630 61.300 0.143 0.000 1.197 243 I CB 1.430 39.496 38.000 0.109 0.000 1.358 243 I HN 0.226 nan 8.210 nan 0.000 0.467 244 V N 5.807 125.831 119.914 0.183 0.000 2.498 244 V HA 0.235 4.355 4.120 0.001 0.000 0.279 244 V C -0.372 175.925 176.094 0.339 0.000 1.048 244 V CA -0.330 62.113 62.300 0.237 0.000 0.967 244 V CB 1.099 33.009 31.823 0.144 0.000 0.988 244 V HN 0.651 nan 8.190 nan 0.000 0.473 245 H N 2.658 121.878 119.070 0.249 0.000 2.782 245 H HA 0.635 5.191 4.556 0.000 0.000 0.347 245 H C -0.298 175.136 175.328 0.178 0.000 1.038 245 H CA -0.230 55.938 56.048 0.201 0.000 1.255 245 H CB 1.563 31.470 29.762 0.241 0.000 1.623 245 H HN 0.796 nan 8.280 nan 0.000 0.525 246 S N 4.510 120.401 115.700 0.318 0.000 2.600 246 S HA 0.483 4.954 4.470 0.001 0.000 0.300 246 S C -1.056 173.652 174.600 0.179 0.000 1.087 246 S CA -0.946 57.396 58.200 0.237 0.000 0.965 246 S CB 2.463 65.787 63.200 0.205 0.000 1.089 246 S HN 0.618 nan 8.310 nan 0.000 0.496 247 Q N 0.409 120.268 119.800 0.097 0.000 2.334 247 Q HA 0.496 4.836 4.340 0.001 0.000 0.249 247 Q C 0.002 176.003 176.000 0.001 0.000 0.909 247 Q CA -0.355 55.472 55.803 0.041 0.000 0.823 247 Q CB 1.686 30.446 28.738 0.037 0.000 1.353 247 Q HN 0.969 nan 8.270 nan 0.000 0.433 248 A N 3.162 125.962 122.820 -0.035 0.000 2.123 248 A HA -0.020 4.300 4.320 0.001 0.000 0.214 248 A C 1.175 178.713 177.584 -0.076 0.000 1.152 248 A CA 1.520 53.515 52.037 -0.069 0.000 0.728 248 A CB 0.162 19.085 19.000 -0.129 0.000 0.814 248 A HN 0.631 nan 8.150 nan 0.000 0.464 249 N N -1.863 116.811 118.700 -0.043 0.000 2.218 249 N HA 0.143 4.883 4.740 0.001 0.000 0.224 249 N C 0.120 175.640 175.510 0.016 0.000 1.248 249 N CA -0.005 53.033 53.050 -0.020 0.000 0.875 249 N CB 0.552 39.035 38.487 -0.007 0.000 1.165 249 N HN 0.331 nan 8.380 nan 0.000 0.485 250 R N 0.189 120.695 120.500 0.010 0.000 2.668 250 R HA 0.261 4.601 4.340 0.001 0.000 0.272 250 R C -1.512 174.773 176.300 -0.025 0.000 1.019 250 R CA -0.627 55.485 56.100 0.021 0.000 0.894 250 R CB 0.918 31.247 30.300 0.050 0.000 1.228 250 R HN 0.004 nan 8.270 nan 0.000 0.460 251 D N 1.253 121.636 120.400 -0.029 0.000 2.449 251 D HA 0.098 4.739 4.640 0.001 0.000 0.236 251 D C -0.142 176.062 176.300 -0.161 0.000 1.149 251 D CA 0.836 54.744 54.000 -0.153 0.000 0.878 251 D CB 1.401 42.211 40.800 0.015 0.000 1.198 251 D HN 0.432 nan 8.370 nan 0.000 0.446 252 T N -0.345 114.009 114.554 -0.333 0.000 2.841 252 T HA 0.602 4.952 4.350 0.001 0.000 0.296 252 T C -1.406 173.108 174.700 -0.310 0.000 1.166 252 T CA -0.999 60.962 62.100 -0.231 0.000 1.007 252 T CB 1.047 69.822 68.868 -0.156 0.000 1.253 252 T HN 0.521 nan 8.240 nan 0.000 0.511 253 R N 1.850 122.228 120.500 -0.203 0.000 2.718 253 R HA 0.402 4.742 4.340 0.001 0.000 0.266 253 R C -3.224 172.846 176.300 -0.382 0.000 1.776 253 R CA -1.735 54.269 56.100 -0.159 0.000 1.567 253 R CB 0.733 31.084 30.300 0.086 0.000 1.336 253 R HN 0.314 nan 8.270 nan 0.000 0.619 254 P HA 0.061 nan 4.420 nan 0.000 0.269 254 P C -1.129 175.414 177.300 -1.262 0.000 1.209 254 P CA 0.070 62.541 63.100 -1.049 0.000 0.776 254 P CB 0.471 31.460 31.700 -1.185 0.000 0.876 255 H N 1.151 119.622 119.070 -0.999 0.000 3.042 255 H HA 0.463 5.019 4.556 0.001 0.000 0.345 255 H C -1.689 173.474 175.328 -0.275 0.000 1.052 255 H CA -0.867 54.813 56.048 -0.613 0.000 1.311 255 H CB 0.713 30.366 29.762 -0.182 0.000 1.810 255 H HN 0.175 nan 8.280 nan 0.000 0.505 256 L N 6.940 128.034 121.223 -0.216 0.000 2.282 256 L HA 0.396 4.736 4.340 0.001 0.000 0.287 256 L C -0.906 176.052 176.870 0.147 0.000 1.075 256 L CA -0.100 54.824 54.840 0.141 0.000 0.839 256 L CB -0.169 41.925 42.059 0.057 0.000 1.219 256 L HN 0.617 nan 8.230 nan 0.000 0.434 257 I N 6.464 127.300 120.570 0.442 0.000 2.505 257 I HA 0.270 4.441 4.170 0.001 0.000 0.287 257 I C 1.388 177.669 176.117 0.274 0.000 1.104 257 I CA 0.903 62.449 61.300 0.411 0.000 1.387 257 I CB 0.130 38.328 38.000 0.329 0.000 1.404 257 I HN 0.905 nan 8.210 nan 0.000 0.528 258 G N 4.052 112.946 108.800 0.156 0.000 2.213 258 G HA2 -0.150 3.810 3.960 0.001 0.000 0.226 258 G HA3 -0.150 3.810 3.960 0.001 0.000 0.226 258 G C 0.280 175.275 174.900 0.159 0.000 0.992 258 G CA -0.253 44.879 45.100 0.053 0.000 0.632 258 G HN 0.956 nan 8.290 nan 0.000 0.511 259 G N -1.322 107.480 108.800 0.004 0.000 3.243 259 G HA2 0.760 4.720 3.960 0.001 0.000 0.248 259 G HA3 0.760 4.720 3.960 0.001 0.000 0.248 259 G C -0.941 173.379 174.900 -0.967 0.000 1.267 259 G CA -0.179 44.682 45.100 -0.399 0.000 0.906 259 G HN 0.616 nan 8.290 nan 0.000 0.592 260 H N -2.496 116.040 119.070 -0.890 0.000 2.966 260 H HA 0.554 5.110 4.556 0.001 0.000 0.330 260 H C -0.064 174.977 175.328 -0.478 0.000 1.292 260 H CA -0.173 55.614 56.048 -0.436 0.000 1.127 260 H CB 1.838 31.497 29.762 -0.171 0.000 1.863 260 H HN 0.783 nan 8.280 nan 0.000 0.543 261 G N 0.299 109.032 108.800 -0.113 0.000 2.504 261 G HA2 0.126 4.086 3.960 0.001 0.000 0.326 261 G HA3 0.126 4.086 3.960 0.001 0.000 0.326 261 G C -0.186 174.576 174.900 -0.231 0.000 1.073 261 G CA -0.369 44.478 45.100 -0.421 0.000 1.030 261 G HN 0.585 nan 8.290 nan 0.000 0.448 262 D N 1.210 121.582 120.400 -0.047 0.000 2.117 262 D HA -0.062 4.578 4.640 0.001 0.000 0.197 262 D C -0.078 175.816 176.300 -0.677 0.000 0.987 262 D CA 1.558 55.411 54.000 -0.245 0.000 0.829 262 D CB 0.096 40.848 40.800 -0.080 0.000 0.961 262 D HN 0.511 nan 8.370 nan 0.000 0.460 263 Y N -0.924 119.263 120.300 -0.188 0.000 2.373 263 Y HA 0.477 5.027 4.550 0.001 0.000 0.336 263 Y C -0.442 175.110 175.900 -0.579 0.000 0.979 263 Y CA -0.938 56.891 58.100 -0.451 0.000 1.080 263 Y CB 2.316 40.405 38.460 -0.618 0.000 1.190 263 Y HN -0.422 nan 8.280 nan 0.000 0.446 264 V N 2.688 122.284 119.914 -0.529 0.000 2.482 264 V HA 0.211 4.331 4.120 0.001 0.000 0.295 264 V C -0.984 174.878 176.094 -0.388 0.000 1.026 264 V CA -1.155 60.847 62.300 -0.496 0.000 0.856 264 V CB 1.464 32.906 31.823 -0.634 0.000 1.001 264 V HN 0.784 nan 8.190 nan 0.000 0.424 265 W N 4.100 125.402 121.300 0.002 0.000 2.072 265 W HA 0.330 4.990 4.660 0.001 0.000 0.413 265 W C 1.106 177.625 176.519 0.000 0.000 0.865 265 W CA -0.249 57.120 57.345 0.039 0.000 1.579 265 W CB 0.506 30.036 29.460 0.116 0.000 1.720 265 W HN 0.826 nan 8.180 nan 0.000 0.301 266 A N 1.769 124.671 122.820 0.136 0.000 1.972 266 A HA -0.202 4.118 4.320 0.001 0.000 0.219 266 A C 2.123 179.792 177.584 0.142 0.000 1.169 266 A CA 2.277 54.412 52.037 0.163 0.000 0.635 266 A CB -0.601 18.506 19.000 0.179 0.000 0.810 266 A HN 0.475 nan 8.150 nan 0.000 0.446 267 T N -4.532 110.089 114.554 0.111 0.000 3.088 267 T HA 0.358 4.708 4.350 0.001 0.000 0.259 267 T C 1.477 176.151 174.700 -0.043 0.000 1.122 267 T CA 1.163 63.292 62.100 0.048 0.000 1.095 267 T CB -0.101 68.792 68.868 0.043 0.000 0.930 267 T HN 1.704 nan 8.240 nan 0.000 0.508 268 G N 1.337 110.122 108.800 -0.024 0.000 2.179 268 G HA2 -0.206 3.754 3.960 0.001 0.000 0.260 268 G HA3 -0.206 3.754 3.960 0.001 0.000 0.260 268 G C -0.090 174.471 174.900 -0.565 0.000 0.977 268 G CA 0.090 45.053 45.100 -0.228 0.000 0.641 268 G HN 0.612 nan 8.290 nan 0.000 0.533 269 K N 0.118 120.309 120.400 -0.348 0.000 2.265 269 K HA 0.566 4.886 4.320 0.001 0.000 0.267 269 K C 0.676 177.167 176.600 -0.182 0.000 0.994 269 K CA -1.116 54.928 56.287 -0.405 0.000 0.860 269 K CB 0.771 33.153 32.500 -0.197 0.000 1.099 269 K HN 0.151 nan 8.250 nan 0.000 0.448 270 F N 0.623 120.490 119.950 -0.138 0.000 2.502 270 F HA -0.091 4.437 4.527 0.000 0.000 0.298 270 F C 1.413 177.248 175.800 0.059 0.000 1.111 270 F CA 0.258 58.149 58.000 -0.181 0.000 1.445 270 F CB 0.149 38.953 39.000 -0.326 0.000 1.081 270 F HN 0.415 nan 8.300 nan 0.000 0.558 271 N N -0.380 118.443 118.700 0.205 0.000 2.467 271 N HA -0.015 4.726 4.740 0.001 0.000 0.184 271 N C 0.108 175.716 175.510 0.164 0.000 1.106 271 N CA 0.536 53.687 53.050 0.169 0.000 0.892 271 N CB -0.148 38.408 38.487 0.116 0.000 0.969 271 N HN -0.005 nan 8.380 nan 0.000 0.454 272 T N 3.243 117.913 114.554 0.194 0.000 2.728 272 T HA 0.296 4.646 4.350 0.001 0.000 0.296 272 T C -2.472 172.380 174.700 0.254 0.000 0.940 272 T CA -1.310 60.896 62.100 0.178 0.000 1.013 272 T CB 1.755 70.706 68.868 0.139 0.000 0.912 272 T HN -0.027 nan 8.240 nan 0.000 0.484 273 P HA 0.147 nan 4.420 nan 0.000 0.266 273 P C -2.351 174.955 177.300 0.010 0.000 1.195 273 P CA -1.159 62.017 63.100 0.126 0.000 0.768 273 P CB -0.298 31.441 31.700 0.063 0.000 0.838 274 P HA 0.124 nan 4.420 nan 0.000 0.275 274 P C -0.529 176.616 177.300 -0.258 0.000 1.228 274 P CA -0.011 62.782 63.100 -0.512 0.000 0.786 274 P CB 0.710 31.711 31.700 -1.164 0.000 0.927 275 D N 0.200 120.463 120.400 -0.227 0.000 2.357 275 D HA 0.246 4.886 4.640 0.001 0.000 0.242 275 D C 0.191 176.354 176.300 -0.228 0.000 1.153 275 D CA 0.116 54.020 54.000 -0.160 0.000 0.918 275 D CB 0.823 41.563 40.800 -0.101 0.000 1.181 275 D HN 0.189 nan 8.370 nan 0.000 0.435 276 V N -2.408 117.386 119.914 -0.201 0.000 2.914 276 V HA 0.445 4.566 4.120 0.001 0.000 0.314 276 V C -0.421 175.534 176.094 -0.231 0.000 1.084 276 V CA -0.952 61.172 62.300 -0.294 0.000 0.963 276 V CB 2.066 33.703 31.823 -0.309 0.000 1.025 276 V HN 0.515 nan 8.190 nan 0.000 0.432 277 D N 0.223 120.457 120.400 -0.275 0.000 2.870 277 D HA -0.137 4.504 4.640 0.001 0.000 0.228 277 D C 0.198 176.445 176.300 -0.088 0.000 1.147 277 D CA 1.017 54.893 54.000 -0.206 0.000 0.757 277 D CB -0.671 40.010 40.800 -0.198 0.000 1.091 277 D HN 0.809 nan 8.370 nan 0.000 0.429 278 Q N 0.174 119.942 119.800 -0.053 0.000 2.332 278 Q HA 0.111 4.451 4.340 0.001 0.000 0.263 278 Q C 1.783 177.921 176.000 0.230 0.000 0.979 278 Q CA 0.264 56.120 55.803 0.088 0.000 0.885 278 Q CB 0.964 29.760 28.738 0.096 0.000 1.218 278 Q HN 0.598 nan 8.270 nan 0.000 0.405 279 E N 0.928 121.262 120.200 0.223 0.000 2.075 279 E HA 0.023 4.374 4.350 0.001 0.000 0.190 279 E C -0.310 176.345 176.600 0.092 0.000 0.969 279 E CA 0.600 57.096 56.400 0.160 0.000 0.815 279 E CB 0.363 30.168 29.700 0.175 0.000 0.776 279 E HN 0.362 nan 8.360 nan 0.000 0.457 280 T N 1.076 115.748 114.554 0.197 0.000 2.991 280 T HA 0.390 4.740 4.350 0.001 0.000 0.303 280 T C -1.465 173.363 174.700 0.214 0.000 1.015 280 T CA -0.868 61.266 62.100 0.056 0.000 1.007 280 T CB 0.842 69.722 68.868 0.020 0.000 1.034 280 T HN 0.367 nan 8.240 nan 0.000 0.446 281 W N 2.227 123.557 121.300 0.049 0.000 2.594 281 W HA 0.880 5.540 4.660 0.001 0.000 0.365 281 W C -1.264 175.338 176.519 0.139 0.000 1.196 281 W CA -1.441 55.950 57.345 0.077 0.000 1.258 281 W CB 0.654 30.144 29.460 0.049 0.000 1.405 281 W HN 0.503 nan 8.180 nan 0.000 0.640 282 F N 2.018 122.079 119.950 0.185 0.000 2.539 282 F HA 0.618 5.145 4.527 0.000 0.000 0.318 282 F C -1.213 174.640 175.800 0.088 0.000 1.135 282 F CA -1.756 56.279 58.000 0.058 0.000 0.915 282 F CB 1.014 40.043 39.000 0.047 0.000 1.176 282 F HN 0.258 nan 8.300 nan 0.000 0.440 283 I N 8.412 128.606 120.570 -0.626 0.000 2.410 283 I HA 0.353 4.523 4.170 0.001 0.000 0.286 283 I C -2.346 173.361 176.117 -0.682 0.000 1.009 283 I CA -2.092 58.958 61.300 -0.416 0.000 1.111 283 I CB 2.009 39.894 38.000 -0.192 0.000 1.262 283 I HN 0.364 nan 8.210 nan 0.000 0.443 284 P HA 0.103 nan 4.420 nan 0.000 0.274 284 P C 0.205 177.431 177.300 -0.123 0.000 1.231 284 P CA -0.102 62.842 63.100 -0.260 0.000 0.790 284 P CB 0.753 32.463 31.700 0.018 0.000 0.951 285 G N 0.590 109.349 108.800 -0.068 0.000 2.321 285 G HA2 0.269 4.229 3.960 0.001 0.000 0.237 285 G HA3 0.269 4.229 3.960 0.001 0.000 0.237 285 G C 1.020 175.941 174.900 0.035 0.000 1.282 285 G CA 0.390 45.483 45.100 -0.012 0.000 0.886 285 G HN 0.910 nan 8.290 nan 0.000 0.528 286 G N -0.236 108.600 108.800 0.060 0.000 2.131 286 G HA2 0.284 4.245 3.960 0.001 0.000 0.223 286 G HA3 0.284 4.245 3.960 0.001 0.000 0.223 286 G C 0.309 175.346 174.900 0.228 0.000 0.990 286 G CA 0.699 45.904 45.100 0.175 0.000 0.671 286 G HN 2.124 nan 8.290 nan 0.000 0.521 287 A N -1.229 121.657 122.820 0.111 0.000 2.569 287 A HA 1.113 5.434 4.320 0.001 0.000 0.290 287 A C -0.094 177.521 177.584 0.052 0.000 1.136 287 A CA 0.247 52.341 52.037 0.096 0.000 0.710 287 A CB 1.283 20.311 19.000 0.048 0.000 1.303 287 A HN 2.079 nan 8.150 nan 0.000 0.413 288 A N -0.541 122.292 122.820 0.021 0.000 2.354 288 A HA 0.944 5.264 4.320 0.001 0.000 0.321 288 A C 0.127 177.719 177.584 0.012 0.000 1.125 288 A CA -0.104 51.953 52.037 0.034 0.000 0.799 288 A CB 1.550 20.552 19.000 0.004 0.000 1.293 288 A HN 2.209 nan 8.150 nan 0.000 0.452 289 G N -1.190 107.675 108.800 0.109 0.000 2.680 289 G HA2 0.822 4.782 3.960 0.001 0.000 0.290 289 G HA3 0.822 4.782 3.960 0.001 0.000 0.290 289 G C -0.949 174.091 174.900 0.233 0.000 1.355 289 G CA -0.052 45.142 45.100 0.157 0.000 0.903 289 G HN 1.812 nan 8.290 nan 0.000 0.474 290 A N -0.952 122.041 122.820 0.288 0.000 2.488 290 A HA 0.929 5.249 4.320 0.001 0.000 0.298 290 A C -0.448 177.342 177.584 0.344 0.000 1.044 290 A CA 0.014 52.261 52.037 0.350 0.000 0.693 290 A CB 1.594 20.823 19.000 0.381 0.000 1.272 290 A HN 2.167 nan 8.150 nan 0.000 0.402 291 A N 1.146 124.096 122.820 0.217 0.000 2.365 291 A HA 0.804 5.125 4.320 0.001 0.000 0.318 291 A C -1.325 176.380 177.584 0.200 0.000 1.091 291 A CA -0.408 51.617 52.037 -0.020 0.000 0.763 291 A CB 0.858 19.583 19.000 -0.458 0.000 1.248 291 A HN 1.451 nan 8.150 nan 0.000 0.442 292 F N 2.215 122.209 119.950 0.073 0.000 2.458 292 F HA 0.686 5.213 4.527 0.001 0.000 0.336 292 F C -1.193 174.688 175.800 0.135 0.000 1.114 292 F CA -0.541 57.563 58.000 0.172 0.000 0.987 292 F CB 1.384 40.562 39.000 0.298 0.000 1.130 292 F HN 0.600 nan 8.300 nan 0.000 0.458 293 Y N 3.417 123.579 120.300 -0.231 0.000 2.504 293 Y HA 0.468 5.018 4.550 0.000 0.000 0.344 293 Y C -1.073 174.607 175.900 -0.367 0.000 1.023 293 Y CA -1.029 56.914 58.100 -0.263 0.000 1.020 293 Y CB 2.005 40.182 38.460 -0.471 0.000 1.282 293 Y HN 0.528 nan 8.280 nan 0.000 0.454 294 T N 6.894 120.963 114.554 -0.809 0.000 2.743 294 T HA 0.378 4.729 4.350 0.001 0.000 0.292 294 T C -0.621 173.426 174.700 -1.089 0.000 0.972 294 T CA -0.247 61.458 62.100 -0.658 0.000 0.967 294 T CB -0.291 68.414 68.868 -0.272 0.000 0.926 294 T HN 0.370 nan 8.240 nan 0.000 0.459 295 F N 2.341 121.946 119.950 -0.576 0.000 2.529 295 F HA 0.121 4.649 4.527 0.001 0.000 0.365 295 F C 1.810 177.482 175.800 -0.214 0.000 1.102 295 F CA 0.291 58.067 58.000 -0.372 0.000 1.271 295 F CB 0.739 39.631 39.000 -0.180 0.000 1.120 295 F HN 0.594 nan 8.300 nan 0.000 0.579 296 Q N 1.033 120.878 119.800 0.075 0.000 2.211 296 Q HA 0.162 4.502 4.340 0.001 0.000 0.242 296 Q C -0.367 175.662 176.000 0.048 0.000 0.825 296 Q CA 0.062 55.883 55.803 0.030 0.000 0.951 296 Q CB 1.135 29.859 28.738 -0.024 0.000 1.130 296 Q HN 0.576 nan 8.270 nan 0.000 0.496 297 Q N 0.998 120.917 119.800 0.199 0.000 2.372 297 Q HA 0.440 4.780 4.340 0.001 0.000 0.273 297 Q C -2.591 173.622 176.000 0.354 0.000 1.078 297 Q CA -1.880 53.997 55.803 0.125 0.000 0.806 297 Q CB 2.601 31.315 28.738 -0.040 0.000 1.332 297 Q HN -0.014 nan 8.270 nan 0.000 0.435 298 P HA 0.547 nan 4.420 nan 0.000 0.279 298 P C 0.002 177.537 177.300 0.391 0.000 1.276 298 P CA 0.248 63.549 63.100 0.335 0.000 0.801 298 P CB 1.103 32.971 31.700 0.279 0.000 1.127 299 G N -0.652 108.328 108.800 0.301 0.000 2.343 299 G HA2 -0.025 3.935 3.960 0.001 0.000 0.562 299 G HA3 -0.025 3.935 3.960 0.001 0.000 0.562 299 G C -1.217 173.819 174.900 0.227 0.000 1.269 299 G CA -0.774 44.450 45.100 0.206 0.000 1.011 299 G HN 0.485 nan 8.290 nan 0.000 0.498 300 I N 0.727 121.362 120.570 0.109 0.000 2.395 300 I HA 0.471 4.642 4.170 0.001 0.000 0.289 300 I C -0.401 175.776 176.117 0.100 0.000 1.023 300 I CA -0.457 60.921 61.300 0.130 0.000 1.350 300 I CB 0.857 38.850 38.000 -0.011 0.000 1.409 300 I HN 0.393 nan 8.210 nan 0.000 0.507 301 Y N 4.020 124.440 120.300 0.200 0.000 2.468 301 Y HA 0.670 5.220 4.550 0.001 0.000 0.342 301 Y C 0.310 176.401 175.900 0.317 0.000 1.021 301 Y CA -0.939 57.325 58.100 0.273 0.000 1.079 301 Y CB 1.871 40.552 38.460 0.369 0.000 1.226 301 Y HN 0.554 nan 8.280 nan 0.000 0.460 302 A N 2.363 125.461 122.820 0.463 0.000 2.317 302 A HA 0.589 4.909 4.320 0.001 0.000 0.327 302 A C -2.043 175.870 177.584 0.549 0.000 1.178 302 A CA -0.578 51.770 52.037 0.519 0.000 0.817 302 A CB 0.351 19.617 19.000 0.444 0.000 1.189 302 A HN 0.700 nan 8.150 nan 0.000 0.489 303 Y N 2.990 123.538 120.300 0.415 0.000 2.328 303 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 303 Y C -0.389 175.704 175.900 0.322 0.000 0.958 303 Y CA -0.687 57.621 58.100 0.347 0.000 1.167 303 Y CB 1.557 40.254 38.460 0.394 0.000 1.151 303 Y HN 0.853 nan 8.280 nan 0.000 0.470 304 V N 3.137 122.941 119.914 -0.182 0.000 3.078 304 V HA 0.553 4.674 4.120 0.001 0.000 0.311 304 V C -0.889 175.100 176.094 -0.176 0.000 1.138 304 V CA -1.224 61.010 62.300 -0.111 0.000 1.007 304 V CB 1.952 33.620 31.823 -0.257 0.000 1.045 304 V HN 0.828 nan 8.190 nan 0.000 0.432 305 N N 1.641 120.305 118.700 -0.060 0.000 2.420 305 N HA 0.089 4.830 4.740 0.001 0.000 0.262 305 N C 0.347 175.766 175.510 -0.152 0.000 1.144 305 N CA 0.168 53.151 53.050 -0.111 0.000 0.952 305 N CB 0.253 38.689 38.487 -0.085 0.000 1.081 305 N HN 0.962 nan 8.380 nan 0.000 0.480 306 H N 3.193 122.158 119.070 -0.175 0.000 2.607 306 H HA 0.049 4.605 4.556 0.001 0.000 0.288 306 H C -0.317 174.957 175.328 -0.090 0.000 1.058 306 H CA -0.005 55.956 56.048 -0.145 0.000 1.178 306 H CB -0.143 29.516 29.762 -0.171 0.000 1.340 306 H HN 0.528 nan 8.280 nan 0.000 0.591 307 N N 1.438 120.141 118.700 0.005 0.000 2.415 307 N HA -0.016 4.724 4.740 0.001 0.000 0.246 307 N C 1.050 176.509 175.510 -0.085 0.000 1.078 307 N CA -0.169 52.879 53.050 -0.005 0.000 0.942 307 N CB 0.523 39.006 38.487 -0.005 0.000 1.140 307 N HN 0.341 nan 8.380 nan 0.000 0.501 308 L N 3.865 125.046 121.223 -0.071 0.000 2.362 308 L HA -0.057 4.283 4.340 0.001 0.000 0.219 308 L C 1.886 178.769 176.870 0.021 0.000 1.134 308 L CA 0.657 55.470 54.840 -0.046 0.000 0.807 308 L CB -0.077 41.986 42.059 0.007 0.000 0.927 308 L HN 0.588 nan 8.230 nan 0.000 0.447 309 I N -0.333 120.230 120.570 -0.012 0.000 2.286 309 I HA -0.221 3.950 4.170 0.001 0.000 0.245 309 I C 2.350 178.424 176.117 -0.071 0.000 1.104 309 I CA 1.180 62.470 61.300 -0.016 0.000 1.397 309 I CB -0.248 37.741 38.000 -0.018 0.000 1.072 309 I HN 0.235 nan 8.210 nan 0.000 0.417 310 E N 1.173 121.310 120.200 -0.104 0.000 2.110 310 E HA -0.211 4.139 4.350 0.001 0.000 0.193 310 E C 2.336 178.777 176.600 -0.265 0.000 0.988 310 E CA 1.340 57.643 56.400 -0.161 0.000 0.804 310 E CB -0.186 29.430 29.700 -0.140 0.000 0.745 310 E HN 0.530 nan 8.360 nan 0.000 0.458 311 A N 0.381 122.994 122.820 -0.344 0.000 1.872 311 A HA -0.076 4.244 4.320 0.001 0.000 0.214 311 A C 1.653 178.827 177.584 -0.684 0.000 1.187 311 A CA 1.077 52.727 52.037 -0.644 0.000 0.614 311 A CB -0.340 18.104 19.000 -0.927 0.000 0.826 311 A HN 0.215 nan 8.150 nan 0.000 0.442 312 F N -1.482 118.388 119.950 -0.133 0.000 2.706 312 F HA 0.226 4.754 4.527 0.001 0.000 0.308 312 F C 2.153 177.900 175.800 -0.088 0.000 1.095 312 F CA 0.050 57.990 58.000 -0.100 0.000 1.244 312 F CB 0.663 39.611 39.000 -0.088 0.000 1.063 312 F HN 0.106 nan 8.300 nan 0.000 0.582 313 E N 0.055 120.274 120.200 0.031 0.000 2.290 313 E HA 0.215 4.565 4.350 0.001 0.000 0.199 313 E C 1.930 178.483 176.600 -0.078 0.000 0.912 313 E CA 0.596 56.988 56.400 -0.013 0.000 0.924 313 E CB 0.338 30.028 29.700 -0.016 0.000 0.901 313 E HN 0.365 nan 8.360 nan 0.000 0.487 314 L N -0.863 120.285 121.223 -0.125 0.000 2.554 314 L HA 0.318 4.658 4.340 0.001 0.000 0.225 314 L C 1.316 178.080 176.870 -0.175 0.000 1.104 314 L CA 0.632 55.372 54.840 -0.167 0.000 0.866 314 L CB 0.514 42.474 42.059 -0.166 0.000 1.047 314 L HN 0.236 nan 8.230 nan 0.000 0.468 315 G N 0.068 108.736 108.800 -0.220 0.000 2.227 315 G HA2 -0.157 3.803 3.960 0.001 0.000 0.168 315 G HA3 -0.157 3.803 3.960 0.001 0.000 0.168 315 G C 0.407 175.027 174.900 -0.468 0.000 1.006 315 G CA -0.167 44.781 45.100 -0.254 0.000 0.684 315 G HN 0.282 nan 8.290 nan 0.000 0.489 316 A N 0.270 122.726 122.820 -0.606 0.000 3.091 316 A HA 0.845 5.165 4.320 0.001 0.000 0.264 316 A C 0.678 177.673 177.584 -0.982 0.000 1.673 316 A CA 1.094 52.497 52.037 -1.057 0.000 1.362 316 A CB -0.639 17.906 19.000 -0.758 0.000 1.137 316 A HN 2.012 nan 8.150 nan 0.000 0.617 317 A N 0.452 122.835 122.820 -0.729 0.000 2.408 317 A HA 0.802 5.122 4.320 0.001 0.000 0.295 317 A C -0.202 177.392 177.584 0.017 0.000 1.040 317 A CA 0.197 52.076 52.037 -0.264 0.000 0.707 317 A CB 1.008 19.771 19.000 -0.395 0.000 1.235 317 A HN 1.646 nan 8.150 nan 0.000 0.418 318 A N 1.789 124.800 122.820 0.317 0.000 2.386 318 A HA 0.897 5.217 4.320 0.001 0.000 0.308 318 A C -0.620 177.105 177.584 0.236 0.000 1.128 318 A CA -0.561 51.585 52.037 0.182 0.000 0.789 318 A CB 0.901 20.050 19.000 0.249 0.000 1.325 318 A HN 0.963 nan 8.150 nan 0.000 0.437 319 H N -1.138 117.982 119.070 0.085 0.000 2.621 319 H HA 0.588 5.145 4.556 0.001 0.000 0.360 319 H C -1.644 173.668 175.328 -0.027 0.000 1.163 319 H CA -0.446 55.681 56.048 0.131 0.000 1.194 319 H CB 1.910 31.735 29.762 0.105 0.000 1.649 319 H HN 0.523 nan 8.280 nan 0.000 0.532 320 F N 1.201 121.294 119.950 0.239 0.000 2.480 320 F HA 0.364 4.891 4.527 0.000 0.000 0.329 320 F C -0.044 175.824 175.800 0.113 0.000 1.091 320 F CA -0.779 57.265 58.000 0.074 0.000 0.972 320 F CB 1.610 40.612 39.000 0.004 0.000 1.150 320 F HN 0.216 nan 8.300 nan 0.000 0.467 321 K N 3.089 123.598 120.400 0.181 0.000 2.339 321 K HA 0.623 4.943 4.320 0.001 0.000 0.264 321 K C -1.435 175.217 176.600 0.086 0.000 0.986 321 K CA -0.660 55.714 56.287 0.145 0.000 0.866 321 K CB 2.154 34.709 32.500 0.091 0.000 1.103 321 K HN 0.301 nan 8.250 nan 0.000 0.441 322 V N 2.701 122.676 119.914 0.103 0.000 2.448 322 V HA 0.264 4.384 4.120 0.001 0.000 0.295 322 V C 0.305 176.446 176.094 0.078 0.000 1.025 322 V CA -0.840 61.458 62.300 -0.004 0.000 0.859 322 V CB 1.662 33.416 31.823 -0.114 0.000 0.988 322 V HN 0.905 nan 8.190 nan 0.000 0.431 323 T N 1.354 115.937 114.554 0.049 0.000 2.902 323 T HA 0.908 5.258 4.350 0.001 0.000 0.280 323 T C 0.293 175.045 174.700 0.086 0.000 0.992 323 T CA 0.183 62.327 62.100 0.074 0.000 1.015 323 T CB 1.757 70.660 68.868 0.058 0.000 1.044 323 T HN 1.785 nan 8.240 nan 0.000 0.520 324 G N 0.057 108.915 108.800 0.097 0.000 2.334 324 G HA2 0.145 4.105 3.960 0.001 0.000 0.315 324 G HA3 0.145 4.105 3.960 0.001 0.000 0.315 324 G C -1.326 173.650 174.900 0.128 0.000 1.284 324 G CA -0.694 44.465 45.100 0.098 0.000 0.985 324 G HN 0.996 nan 8.290 nan 0.000 0.504 325 E N 0.044 120.314 120.200 0.116 0.000 2.227 325 E HA 0.307 4.658 4.350 0.001 0.000 0.282 325 E C -0.151 176.557 176.600 0.179 0.000 1.015 325 E CA -0.873 55.611 56.400 0.140 0.000 0.823 325 E CB 0.734 30.492 29.700 0.095 0.000 1.081 325 E HN 0.556 nan 8.360 nan 0.000 0.396 326 W N 5.410 126.744 121.300 0.056 0.000 2.210 326 W HA 0.054 4.714 4.660 0.001 0.000 0.330 326 W C -0.468 176.085 176.519 0.056 0.000 1.334 326 W CA -0.160 57.221 57.345 0.060 0.000 1.227 326 W CB 0.738 30.226 29.460 0.047 0.000 1.178 326 W HN 0.503 nan 8.180 nan 0.000 0.560 327 N N 4.765 123.061 118.700 -0.674 0.000 2.527 327 N HA 0.010 4.750 4.740 0.001 0.000 0.236 327 N C 0.398 175.652 175.510 -0.426 0.000 0.999 327 N CA 0.022 52.821 53.050 -0.418 0.000 0.935 327 N CB 0.441 38.728 38.487 -0.333 0.000 1.132 327 N HN 0.391 nan 8.380 nan 0.000 0.511 328 D N 1.444 121.830 120.400 -0.023 0.000 2.312 328 D HA -0.142 4.499 4.640 0.001 0.000 0.211 328 D C 0.794 177.134 176.300 0.067 0.000 0.964 328 D CA 0.633 54.727 54.000 0.155 0.000 0.877 328 D CB 0.470 41.408 40.800 0.230 0.000 0.924 328 D HN 0.615 nan 8.370 nan 0.000 0.515 329 D N 0.909 121.310 120.400 0.002 0.000 2.097 329 D HA -0.092 4.548 4.640 0.001 0.000 0.197 329 D C 2.323 178.616 176.300 -0.012 0.000 0.984 329 D CA 0.640 54.641 54.000 0.001 0.000 0.826 329 D CB -0.143 40.650 40.800 -0.013 0.000 0.973 329 D HN 0.145 nan 8.370 nan 0.000 0.460 330 L N -1.074 120.109 121.223 -0.068 0.000 2.046 330 L HA 0.003 4.343 4.340 0.001 0.000 0.208 330 L C 1.313 178.172 176.870 -0.018 0.000 1.077 330 L CA 0.629 55.429 54.840 -0.067 0.000 0.747 330 L CB -0.127 41.849 42.059 -0.139 0.000 0.896 330 L HN 0.190 nan 8.230 nan 0.000 0.432 331 M N -1.416 118.185 119.600 0.002 0.000 2.373 331 M HA 0.302 4.783 4.480 0.001 0.000 0.290 331 M C -1.426 175.093 176.300 0.365 0.000 1.143 331 M CA -0.121 55.280 55.300 0.169 0.000 0.949 331 M CB 2.325 35.061 32.600 0.227 0.000 1.756 331 M HN -0.238 nan 8.290 nan 0.000 0.494 332 T N 1.372 116.093 114.554 0.279 0.000 2.923 332 T HA 0.418 4.769 4.350 0.001 0.000 0.311 332 T C -1.533 173.254 174.700 0.146 0.000 1.183 332 T CA -0.374 61.886 62.100 0.267 0.000 1.020 332 T CB 1.942 70.934 68.868 0.207 0.000 1.165 332 T HN 0.660 nan 8.240 nan 0.000 0.482 333 S N 2.967 118.717 115.700 0.083 0.000 2.411 333 S HA 0.309 4.779 4.470 0.001 0.000 0.304 333 S C 1.385 176.003 174.600 0.029 0.000 1.098 333 S CA -0.658 57.562 58.200 0.033 0.000 1.068 333 S CB -0.098 63.090 63.200 -0.020 0.000 1.032 333 S HN 0.534 nan 8.310 nan 0.000 0.511 334 V N 5.110 125.045 119.914 0.035 0.000 2.358 334 V HA 0.073 4.193 4.120 0.001 0.000 0.246 334 V C 0.686 176.789 176.094 0.016 0.000 1.047 334 V CA 1.121 63.439 62.300 0.029 0.000 1.035 334 V CB -0.403 31.439 31.823 0.031 0.000 0.658 334 V HN 0.734 nan 8.190 nan 0.000 0.452 335 L N 0.192 121.421 121.223 0.010 0.000 2.446 335 L HA 0.767 5.107 4.340 0.001 0.000 0.268 335 L C -0.044 176.823 176.870 -0.005 0.000 0.975 335 L CA -0.450 54.391 54.840 0.002 0.000 0.848 335 L CB 1.032 43.093 42.059 0.003 0.000 1.225 335 L HN 0.045 nan 8.230 nan 0.000 0.410 336 A N 5.695 128.508 122.820 -0.013 0.000 2.425 336 A HA 0.585 4.906 4.320 0.001 0.000 0.242 336 A C -2.216 175.357 177.584 -0.019 0.000 1.077 336 A CA -0.947 51.076 52.037 -0.022 0.000 0.781 336 A CB -0.732 18.248 19.000 -0.032 0.000 1.020 336 A HN 0.668 nan 8.150 nan 0.000 0.494 337 P HA 0.058 nan 4.420 nan 0.000 0.257 337 P C -0.387 176.902 177.300 -0.017 0.000 1.162 337 P CA 1.066 64.155 63.100 -0.019 0.000 0.762 337 P CB 0.176 31.862 31.700 -0.024 0.000 0.753 338 S N 1.360 117.052 115.700 -0.013 0.000 2.565 338 S HA 0.702 5.173 4.470 0.001 0.000 0.269 338 S C 0.108 174.702 174.600 -0.010 0.000 1.153 338 S CA -0.763 57.430 58.200 -0.012 0.000 0.835 338 S CB 1.125 64.319 63.200 -0.010 0.000 1.122 338 S HN 0.474 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 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