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 1hav_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NIDKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 2 T N 3.911 118.434 114.554 -0.052 0.000 2.685 2 T HA -0.117 4.261 4.350 0.047 0.000 0.268 2 T C 1.726 176.384 174.700 -0.069 0.000 1.034 2 T CA 2.022 64.082 62.100 -0.066 0.000 1.149 2 T CB -0.422 68.408 68.868 -0.063 0.000 0.860 2 T HN 0.576 nan 8.240 nan 0.000 0.449 3 L N 0.406 121.596 121.223 -0.057 0.000 2.291 3 L HA 0.001 4.370 4.340 0.047 0.000 0.214 3 L C 2.656 179.490 176.870 -0.060 0.000 1.120 3 L CA 1.066 55.873 54.840 -0.055 0.000 0.799 3 L CB -0.517 41.517 42.059 -0.042 0.000 0.925 3 L HN 0.414 nan 8.230 nan 0.000 0.446 4 E N 1.097 121.260 120.200 -0.060 0.000 2.015 4 E HA -0.216 4.162 4.350 0.047 0.000 0.191 4 E C 2.257 178.795 176.600 -0.102 0.000 0.991 4 E CA 1.143 57.504 56.400 -0.065 0.000 0.802 4 E CB 0.174 29.844 29.700 -0.051 0.000 0.759 4 E HN 0.278 nan 8.360 nan 0.000 0.447 5 I N 1.369 121.861 120.570 -0.130 0.000 2.454 5 I HA -0.190 4.009 4.170 0.047 0.000 0.254 5 I C 2.533 178.546 176.117 -0.173 0.000 1.156 5 I CA 1.120 62.298 61.300 -0.203 0.000 1.433 5 I CB -1.410 36.471 38.000 -0.198 0.000 1.082 5 I HN 0.182 nan 8.210 nan 0.000 0.432 6 A N 1.087 123.832 122.820 -0.124 0.000 1.930 6 A HA -0.064 4.284 4.320 0.047 0.000 0.217 6 A C 2.495 180.027 177.584 -0.086 0.000 1.175 6 A CA 1.713 53.688 52.037 -0.103 0.000 0.627 6 A CB -1.173 17.778 19.000 -0.082 0.000 0.815 6 A HN 0.418 nan 8.150 nan 0.000 0.443 7 G N -0.381 108.371 108.800 -0.080 0.000 2.421 7 G HA2 -0.066 3.922 3.960 0.047 0.000 0.217 7 G HA3 -0.066 3.922 3.960 0.047 0.000 0.217 7 G C 1.498 176.361 174.900 -0.062 0.000 1.143 7 G CA 0.865 45.929 45.100 -0.060 0.000 0.784 7 G HN 0.426 nan 8.290 nan 0.000 0.541 8 L N 0.247 121.410 121.223 -0.100 0.000 2.056 8 L HA -0.054 4.314 4.340 0.047 0.000 0.207 8 L C 2.954 179.778 176.870 -0.076 0.000 1.078 8 L CA 0.462 55.241 54.840 -0.102 0.000 0.749 8 L CB -0.647 41.287 42.059 -0.208 0.000 0.901 8 L HN 0.069 nan 8.230 nan 0.000 0.433 9 V N -0.113 119.740 119.914 -0.102 0.000 2.261 9 V HA -0.292 3.856 4.120 0.047 0.000 0.246 9 V C 2.723 178.794 176.094 -0.037 0.000 1.047 9 V CA 1.715 63.967 62.300 -0.080 0.000 1.015 9 V CB -0.700 31.059 31.823 -0.106 0.000 0.642 9 V HN 0.447 nan 8.190 nan 0.000 0.446 10 R N 0.185 120.663 120.500 -0.035 0.000 2.117 10 R HA -0.243 4.125 4.340 0.047 0.000 0.243 10 R C 2.393 178.703 176.300 0.017 0.000 1.143 10 R CA 2.106 58.199 56.100 -0.012 0.000 0.968 10 R CB -0.277 30.011 30.300 -0.019 0.000 0.863 10 R HN 0.456 nan 8.270 nan 0.000 0.444 11 K N -0.253 120.159 120.400 0.020 0.000 2.283 11 K HA -0.092 4.256 4.320 0.047 0.000 0.202 11 K C 0.945 177.615 176.600 0.117 0.000 1.048 11 K CA 1.442 57.762 56.287 0.054 0.000 0.948 11 K CB 0.138 32.664 32.500 0.042 0.000 0.742 11 K HN 0.132 nan 8.250 nan 0.000 0.458 12 N N -0.173 118.582 118.700 0.092 0.000 2.254 12 N HA 0.036 4.804 4.740 0.047 0.000 0.190 12 N C -0.834 174.702 175.510 0.043 0.000 1.107 12 N CA -0.104 53.003 53.050 0.096 0.000 0.869 12 N CB 0.364 38.822 38.487 -0.049 0.000 0.983 12 N HN 0.018 nan 8.380 nan 0.000 0.487 13 L N 1.854 123.115 121.223 0.063 0.000 2.319 13 L HA 0.328 4.697 4.340 0.047 0.000 0.280 13 L C -0.188 176.763 176.870 0.135 0.000 1.099 13 L CA -0.596 54.286 54.840 0.070 0.000 0.828 13 L CB 0.588 42.671 42.059 0.040 0.000 1.150 13 L HN -0.022 nan 8.230 nan 0.000 0.442 14 V N 2.209 122.236 119.914 0.188 0.000 3.001 14 V HA 0.583 4.731 4.120 0.047 0.000 0.314 14 V C -0.349 175.894 176.094 0.248 0.000 1.099 14 V CA -1.001 61.449 62.300 0.251 0.000 0.989 14 V CB 1.728 33.802 31.823 0.418 0.000 1.040 14 V HN 0.755 nan 8.190 nan 0.000 0.434 15 Q N 1.499 121.411 119.800 0.187 0.000 2.288 15 Q HA 0.444 4.812 4.340 0.047 0.000 0.254 15 Q C -1.556 174.686 176.000 0.403 0.000 0.932 15 Q CA -0.192 55.697 55.803 0.143 0.000 0.902 15 Q CB 1.679 30.277 28.738 -0.235 0.000 1.203 15 Q HN 0.760 nan 8.270 nan 0.000 0.415 16 F N 1.273 121.399 119.950 0.294 0.000 2.458 16 F HA 0.672 5.262 4.527 0.105 0.000 0.336 16 F C -0.085 175.958 175.800 0.405 0.000 1.114 16 F CA -0.296 57.846 58.000 0.238 0.000 0.987 16 F CB 1.438 40.479 39.000 0.068 0.000 1.130 16 F HN 0.495 nan 8.300 nan 0.000 0.458 17 G N 3.737 112.400 108.800 -0.227 0.000 2.642 17 G HA2 0.638 4.626 3.960 0.047 0.000 0.293 17 G HA3 0.638 4.626 3.960 0.047 0.000 0.293 17 G C -1.964 172.677 174.900 -0.431 0.000 1.341 17 G CA -0.759 44.173 45.100 -0.281 0.000 0.916 17 G HN 0.929 nan 8.290 nan 0.000 0.474 18 V N -1.711 118.106 119.914 -0.162 0.000 2.962 18 V HA 1.073 5.221 4.120 0.047 0.000 0.313 18 V C 0.380 176.496 176.094 0.036 0.000 1.099 18 V CA 0.016 62.340 62.300 0.041 0.000 0.971 18 V CB 1.215 33.155 31.823 0.196 0.000 1.028 18 V HN 1.970 nan 8.190 nan 0.000 0.430 19 G N 1.434 110.305 108.800 0.119 0.000 2.348 19 G HA2 0.468 4.456 3.960 0.047 0.000 0.296 19 G HA3 0.468 4.456 3.960 0.047 0.000 0.296 19 G C -1.766 173.187 174.900 0.088 0.000 1.258 19 G CA -0.092 45.055 45.100 0.079 0.000 0.868 19 G HN 1.063 nan 8.290 nan 0.000 0.488 20 E N 0.377 120.614 120.200 0.061 0.000 2.207 20 E HA 0.437 4.816 4.350 0.047 0.000 0.270 20 E C -0.479 176.163 176.600 0.070 0.000 0.927 20 E CA -0.742 55.676 56.400 0.031 0.000 0.799 20 E CB 1.603 31.303 29.700 0.000 0.000 1.172 20 E HN 0.406 nan 8.360 nan 0.000 0.404 21 K N 2.768 123.189 120.400 0.035 0.000 2.447 21 K HA -0.039 4.309 4.320 0.047 0.000 0.281 21 K C -0.334 176.284 176.600 0.031 0.000 1.031 21 K CA 0.938 57.254 56.287 0.048 0.000 1.019 21 K CB -0.103 32.396 32.500 -0.001 0.000 0.918 21 K HN 0.752 nan 8.250 nan 0.000 0.476 22 N N 0.522 119.244 118.700 0.038 0.000 2.878 22 N HA -0.218 4.550 4.740 0.047 0.000 0.247 22 N C 0.123 175.618 175.510 -0.026 0.000 1.021 22 N CA 0.704 53.755 53.050 0.000 0.000 0.873 22 N CB -0.748 37.737 38.487 -0.003 0.000 1.128 22 N HN 0.727 nan 8.380 nan 0.000 0.571 23 G N -0.270 108.510 108.800 -0.033 0.000 3.122 23 G HA2 0.651 4.639 3.960 0.047 0.000 0.180 23 G HA3 0.651 4.639 3.960 0.047 0.000 0.180 23 G C -0.236 174.594 174.900 -0.116 0.000 1.279 23 G CA 0.115 45.180 45.100 -0.059 0.000 0.987 23 G HN 0.281 nan 8.290 nan 0.000 0.589 24 S N -1.292 114.340 115.700 -0.113 0.000 2.592 24 S HA 0.576 5.074 4.470 0.047 0.000 0.271 24 S C -0.441 174.010 174.600 -0.249 0.000 1.326 24 S CA -0.475 57.629 58.200 -0.161 0.000 1.024 24 S CB 1.608 64.744 63.200 -0.107 0.000 0.921 24 S HN 0.600 nan 8.310 nan 0.000 0.527 25 V N 2.204 121.900 119.914 -0.364 0.000 2.656 25 V HA 0.569 4.717 4.120 0.047 0.000 0.307 25 V C -0.730 175.094 176.094 -0.450 0.000 1.051 25 V CA -0.946 61.014 62.300 -0.566 0.000 0.893 25 V CB 1.788 32.997 31.823 -1.024 0.000 0.999 25 V HN 0.894 nan 8.190 nan 0.000 0.426 26 R N 2.823 123.105 120.500 -0.364 0.000 2.360 26 R HA 0.444 4.812 4.340 0.047 0.000 0.318 26 R C -1.394 174.796 176.300 -0.184 0.000 0.950 26 R CA -0.247 55.742 56.100 -0.186 0.000 0.837 26 R CB 0.953 31.236 30.300 -0.028 0.000 1.165 26 R HN 0.682 nan 8.270 nan 0.000 0.458 27 W N 3.274 124.588 121.300 0.024 0.000 2.311 27 W HA 0.196 4.878 4.660 0.037 0.000 0.310 27 W C 1.271 177.853 176.519 0.105 0.000 1.274 27 W CA -0.503 56.878 57.345 0.059 0.000 1.215 27 W CB 0.990 30.487 29.460 0.062 0.000 1.227 27 W HN 0.503 nan 8.180 nan 0.000 0.523 28 V N 1.224 121.382 119.914 0.408 0.000 2.911 28 V HA 0.375 4.524 4.120 0.047 0.000 0.237 28 V C 0.474 176.747 176.094 0.299 0.000 1.156 28 V CA 0.674 63.171 62.300 0.329 0.000 1.180 28 V CB -0.280 31.742 31.823 0.332 0.000 0.932 28 V HN 0.670 nan 8.190 nan 0.000 0.483 29 M N -0.870 118.923 119.600 0.321 0.000 3.515 29 M HA 0.546 5.054 4.480 0.047 0.000 0.471 29 M C -1.785 174.658 176.300 0.237 0.000 2.004 29 M CA -0.813 54.624 55.300 0.228 0.000 0.783 29 M CB 1.151 33.845 32.600 0.156 0.000 3.314 29 M HN 0.049 nan 8.290 nan 0.000 0.470 30 N N 0.258 119.053 118.700 0.157 0.000 2.432 30 N HA 0.830 5.598 4.740 0.047 0.000 0.292 30 N C -1.560 174.006 175.510 0.093 0.000 1.193 30 N CA -0.374 52.765 53.050 0.148 0.000 0.878 30 N CB 2.210 40.756 38.487 0.098 0.000 1.252 30 N HN 0.727 nan 8.380 nan 0.000 0.520 31 A N 0.755 123.654 122.820 0.132 0.000 2.455 31 A HA 0.546 4.894 4.320 0.047 0.000 0.300 31 A C -1.483 176.151 177.584 0.084 0.000 1.040 31 A CA -0.563 51.517 52.037 0.073 0.000 0.697 31 A CB 1.242 20.336 19.000 0.156 0.000 1.265 31 A HN 0.506 nan 8.150 nan 0.000 0.407 32 L N 2.274 123.513 121.223 0.026 0.000 2.287 32 L HA 0.720 5.089 4.340 0.047 0.000 0.287 32 L C 0.627 177.386 176.870 -0.185 0.000 1.022 32 L CA 0.122 54.944 54.840 -0.030 0.000 0.814 32 L CB 1.354 43.440 42.059 0.045 0.000 1.217 32 L HN 0.848 nan 8.230 nan 0.000 0.420 33 G N 3.576 112.057 108.800 -0.531 0.000 2.403 33 G HA2 0.445 4.433 3.960 0.047 0.000 0.259 33 G HA3 0.445 4.433 3.960 0.047 0.000 0.259 33 G C 0.563 175.112 174.900 -0.586 0.000 1.244 33 G CA 0.074 44.448 45.100 -1.209 0.000 0.849 33 G HN 0.932 nan 8.290 nan 0.000 0.532 34 V N -0.623 119.075 119.914 -0.359 0.000 3.359 34 V HA 0.561 4.709 4.120 0.047 0.000 0.245 34 V C 0.404 176.396 176.094 -0.170 0.000 1.247 34 V CA 0.818 62.990 62.300 -0.212 0.000 1.145 34 V CB -0.274 31.358 31.823 -0.318 0.000 0.906 34 V HN 0.698 nan 8.190 nan 0.000 0.464 35 K N -0.236 120.138 120.400 -0.042 0.000 2.610 35 K HA 0.309 4.657 4.320 0.047 0.000 0.267 35 K C -0.662 176.072 176.600 0.224 0.000 0.943 35 K CA 0.130 56.448 56.287 0.053 0.000 0.862 35 K CB 1.546 33.999 32.500 -0.079 0.000 1.376 35 K HN 0.115 nan 8.250 nan 0.000 0.412 36 D N 1.395 121.914 120.400 0.198 0.000 3.899 36 D HA -0.266 4.402 4.640 0.047 0.000 0.146 36 D C 0.151 176.572 176.300 0.201 0.000 0.820 36 D CA 2.465 56.569 54.000 0.173 0.000 1.056 36 D CB -0.604 40.307 40.800 0.185 0.000 0.474 36 D HN 0.900 nan 8.370 nan 0.000 0.457 37 D N -0.238 120.235 120.400 0.121 0.000 2.559 37 D HA 0.212 4.880 4.640 0.047 0.000 0.234 37 D C -0.491 175.770 176.300 -0.064 0.000 1.226 37 D CA -0.368 53.630 54.000 -0.002 0.000 0.830 37 D CB -0.957 39.732 40.800 -0.185 0.000 1.028 37 D HN 0.328 nan 8.370 nan 0.000 0.492 38 W N 0.404 121.753 121.300 0.082 0.000 2.478 38 W HA 0.576 5.255 4.660 0.031 0.000 0.318 38 W C -0.586 175.899 176.519 -0.055 0.000 1.062 38 W CA -0.783 56.571 57.345 0.015 0.000 1.210 38 W CB 1.281 30.732 29.460 -0.015 0.000 1.325 38 W HN -0.232 nan 8.180 nan 0.000 0.496 39 L N 3.075 124.421 121.223 0.206 0.000 2.350 39 L HA 0.575 4.944 4.340 0.047 0.000 0.260 39 L C -0.617 176.325 176.870 0.120 0.000 1.015 39 L CA -1.024 53.853 54.840 0.062 0.000 0.821 39 L CB 1.161 43.252 42.059 0.054 0.000 1.370 39 L HN 0.221 nan 8.230 nan 0.000 0.416 40 L N 1.838 123.104 121.223 0.071 0.000 2.282 40 L HA 0.757 5.125 4.340 0.047 0.000 0.288 40 L C -1.023 175.843 176.870 -0.007 0.000 1.033 40 L CA -0.655 54.227 54.840 0.069 0.000 0.807 40 L CB 1.627 43.752 42.059 0.109 0.000 1.209 40 L HN 0.267 nan 8.230 nan 0.000 0.423 41 V N 4.076 123.954 119.914 -0.061 0.000 2.686 41 V HA 0.384 4.533 4.120 0.047 0.000 0.306 41 V C -2.443 173.531 176.094 -0.200 0.000 1.065 41 V CA -1.787 60.384 62.300 -0.214 0.000 0.894 41 V CB 2.173 33.788 31.823 -0.347 0.000 1.004 41 V HN 0.558 nan 8.190 nan 0.000 0.424 42 P HA 0.149 nan 4.420 nan 0.000 0.276 42 P C 0.946 177.991 177.300 -0.424 0.000 1.243 42 P CA -0.007 62.913 63.100 -0.299 0.000 0.768 42 P CB 1.023 32.483 31.700 -0.399 0.000 0.856 43 S N 2.984 118.474 115.700 -0.351 0.000 2.419 43 S HA -0.236 4.262 4.470 0.047 0.000 0.233 43 S C 1.565 175.728 174.600 -0.728 0.000 1.016 43 S CA 1.055 58.880 58.200 -0.626 0.000 0.974 43 S CB -1.264 61.688 63.200 -0.415 0.000 0.786 43 S HN 0.628 nan 8.310 nan 0.000 0.492 44 H N 0.375 119.235 119.070 -0.351 0.000 2.567 44 H HA 0.336 4.930 4.556 0.063 0.000 0.276 44 H C 1.832 177.100 175.328 -0.100 0.000 1.016 44 H CA 0.701 56.611 56.048 -0.229 0.000 1.186 44 H CB -0.485 29.162 29.762 -0.193 0.000 1.351 44 H HN 0.575 nan 8.280 nan 0.000 0.605 45 A N 1.233 123.864 122.820 -0.316 0.000 2.014 45 A HA -0.108 4.240 4.320 0.047 0.000 0.218 45 A C 1.651 179.392 177.584 0.261 0.000 1.163 45 A CA 1.152 53.193 52.037 0.006 0.000 0.652 45 A CB -0.588 18.378 19.000 -0.056 0.000 0.808 45 A HN 0.692 nan 8.150 nan 0.000 0.449 46 Y N -3.956 116.437 120.300 0.155 0.000 2.437 46 Y HA 0.413 4.985 4.550 0.037 0.000 0.266 46 Y C 1.448 177.436 175.900 0.148 0.000 1.077 46 Y CA -0.150 58.090 58.100 0.233 0.000 1.235 46 Y CB -0.059 38.595 38.460 0.323 0.000 1.303 46 Y HN -0.002 nan 8.280 nan 0.000 0.536 47 K N 0.964 121.191 120.400 -0.287 0.000 2.074 47 K HA -0.132 4.217 4.320 0.047 0.000 0.209 47 K C 0.237 176.774 176.600 -0.105 0.000 1.048 47 K CA 2.104 58.214 56.287 -0.295 0.000 0.926 47 K CB -0.337 31.730 32.500 -0.723 0.000 0.713 47 K HN 0.385 nan 8.250 nan 0.000 0.444 48 F N 1.642 121.755 119.950 0.270 0.000 2.664 48 F HA 0.175 4.727 4.527 0.042 0.000 0.301 48 F C 0.461 176.404 175.800 0.239 0.000 1.126 48 F CA -0.133 58.011 58.000 0.241 0.000 1.373 48 F CB 0.095 39.219 39.000 0.206 0.000 1.042 48 F HN -0.176 nan 8.300 nan 0.000 0.535 49 E N 0.658 121.114 120.200 0.426 0.000 2.366 49 E HA 0.084 4.462 4.350 0.047 0.000 0.266 49 E C 0.950 177.674 176.600 0.206 0.000 1.051 49 E CA -0.054 56.546 56.400 0.332 0.000 0.884 49 E CB 1.021 30.951 29.700 0.382 0.000 1.006 49 E HN 0.242 nan 8.360 nan 0.000 0.417 50 K N 0.608 121.080 120.400 0.121 0.000 2.283 50 K HA -0.077 4.271 4.320 0.047 0.000 0.202 50 K C 0.377 176.948 176.600 -0.050 0.000 1.048 50 K CA 0.884 57.187 56.287 0.027 0.000 0.948 50 K CB 0.282 32.804 32.500 0.035 0.000 0.742 50 K HN 0.224 nan 8.250 nan 0.000 0.458 51 D N -0.989 119.410 120.400 -0.001 0.000 2.337 51 D HA 0.038 4.706 4.640 0.047 0.000 0.238 51 D C -0.183 176.180 176.300 0.106 0.000 1.331 51 D CA -0.370 53.619 54.000 -0.019 0.000 0.967 51 D CB 0.286 41.085 40.800 -0.001 0.000 1.382 51 D HN -0.112 nan 8.370 nan 0.000 0.549 52 Y N 1.311 121.625 120.300 0.023 0.000 2.333 52 Y HA -0.072 4.509 4.550 0.053 0.000 0.290 52 Y C 2.268 178.132 175.900 -0.059 0.000 1.144 52 Y CA 0.785 58.882 58.100 -0.005 0.000 1.228 52 Y CB -0.354 38.124 38.460 0.031 0.000 0.985 52 Y HN 0.496 nan 8.280 nan 0.000 0.542 53 E N -0.235 120.037 120.200 0.121 0.000 2.085 53 E HA -0.173 4.205 4.350 0.047 0.000 0.194 53 E C 0.991 177.584 176.600 -0.013 0.000 0.994 53 E CA 1.250 57.673 56.400 0.039 0.000 0.801 53 E CB 0.023 29.736 29.700 0.023 0.000 0.743 53 E HN 0.187 nan 8.360 nan 0.000 0.453 54 M N 0.574 120.166 119.600 -0.014 0.000 2.655 54 M HA 0.267 4.776 4.480 0.047 0.000 0.311 54 M C 0.013 176.271 176.300 -0.071 0.000 1.229 54 M CA 0.000 55.275 55.300 -0.041 0.000 0.972 54 M CB 0.055 32.641 32.600 -0.023 0.000 1.366 54 M HN 0.113 nan 8.290 nan 0.000 0.500 55 M N 1.418 120.948 119.600 -0.117 0.000 2.216 55 M HA 0.224 4.732 4.480 0.047 0.000 0.356 55 M C -0.292 175.769 176.300 -0.398 0.000 1.205 55 M CA 0.136 55.309 55.300 -0.211 0.000 1.122 55 M CB 1.125 33.587 32.600 -0.230 0.000 1.571 55 M HN 0.125 nan 8.290 nan 0.000 0.464 56 E N 3.055 123.033 120.200 -0.371 0.000 2.222 56 E HA 0.470 4.849 4.350 0.047 0.000 0.267 56 E C -1.912 174.360 176.600 -0.546 0.000 0.884 56 E CA -0.471 55.645 56.400 -0.473 0.000 0.764 56 E CB 1.083 30.575 29.700 -0.347 0.000 1.169 56 E HN 0.427 nan 8.360 nan 0.000 0.413 57 F N 3.029 122.702 119.950 -0.463 0.000 2.422 57 F HA 0.440 5.011 4.527 0.074 0.000 0.333 57 F C -0.568 174.723 175.800 -0.847 0.000 1.095 57 F CA -0.534 57.099 58.000 -0.612 0.000 1.038 57 F CB 0.804 39.562 39.000 -0.403 0.000 1.156 57 F HN 0.397 nan 8.300 nan 0.000 0.483 58 Y N 2.236 122.215 120.300 -0.534 0.000 2.376 58 Y HA 0.606 5.182 4.550 0.043 0.000 0.340 58 Y C -0.936 174.788 175.900 -0.293 0.000 0.965 58 Y CA -1.028 56.888 58.100 -0.306 0.000 1.078 58 Y CB 1.553 39.750 38.460 -0.438 0.000 1.193 58 Y HN 0.312 nan 8.280 nan 0.000 0.452 59 F N 1.588 121.858 119.950 0.534 0.000 2.551 59 F HA 0.407 4.951 4.527 0.029 0.000 0.316 59 F C -0.261 175.885 175.800 0.575 0.000 1.089 59 F CA -1.153 57.181 58.000 0.557 0.000 0.915 59 F CB 1.628 40.883 39.000 0.425 0.000 1.186 59 F HN 0.364 nan 8.300 nan 0.000 0.456 60 N N 2.215 121.231 118.700 0.527 0.000 2.564 60 N HA 0.216 4.985 4.740 0.047 0.000 0.248 60 N C -1.100 174.495 175.510 0.142 0.000 0.986 60 N CA -0.531 52.619 53.050 0.166 0.000 0.921 60 N CB 0.855 39.234 38.487 -0.180 0.000 1.136 60 N HN 0.666 nan 8.380 nan 0.000 0.509 61 R N 2.802 123.406 120.500 0.173 0.000 2.755 61 R HA 0.344 4.712 4.340 0.047 0.000 0.268 61 R C 0.264 176.596 176.300 0.053 0.000 1.295 61 R CA 0.050 56.245 56.100 0.157 0.000 1.379 61 R CB -0.406 30.012 30.300 0.196 0.000 1.170 61 R HN 0.742 nan 8.270 nan 0.000 0.584 62 G N 1.696 110.496 108.800 -0.000 0.000 2.314 62 G HA2 -0.247 3.742 3.960 0.047 0.000 0.292 62 G HA3 -0.247 3.742 3.960 0.047 0.000 0.292 62 G C 0.719 175.565 174.900 -0.089 0.000 1.059 62 G CA 0.369 45.449 45.100 -0.033 0.000 0.982 62 G HN 1.096 nan 8.290 nan 0.000 0.505 63 G N -2.269 106.418 108.800 -0.189 0.000 2.195 63 G HA2 -0.038 3.950 3.960 0.047 0.000 0.246 63 G HA3 -0.038 3.950 3.960 0.047 0.000 0.246 63 G C 0.361 175.017 174.900 -0.407 0.000 0.984 63 G CA 0.786 45.718 45.100 -0.279 0.000 0.633 63 G HN 1.783 nan 8.290 nan 0.000 0.525 64 T N 0.786 115.138 114.554 -0.337 0.000 2.797 64 T HA 0.607 4.985 4.350 0.047 0.000 0.279 64 T C -0.836 173.604 174.700 -0.433 0.000 0.991 64 T CA -0.331 61.564 62.100 -0.341 0.000 0.979 64 T CB 1.489 70.264 68.868 -0.156 0.000 0.943 64 T HN 0.210 nan 8.240 nan 0.000 0.444 65 Y N 1.914 122.116 120.300 -0.165 0.000 2.330 65 Y HA 0.547 5.124 4.550 0.044 0.000 0.336 65 Y C -0.313 175.426 175.900 -0.268 0.000 1.036 65 Y CA -0.922 57.172 58.100 -0.010 0.000 1.125 65 Y CB 0.726 39.263 38.460 0.128 0.000 1.194 65 Y HN 0.581 nan 8.280 nan 0.000 0.469 66 Y N 0.554 121.104 120.300 0.417 0.000 2.562 66 Y HA 0.663 5.241 4.550 0.046 0.000 0.343 66 Y C -0.026 176.088 175.900 0.356 0.000 1.025 66 Y CA -0.961 57.317 58.100 0.296 0.000 1.082 66 Y CB 2.436 41.007 38.460 0.185 0.000 1.264 66 Y HN 0.530 nan 8.280 nan 0.000 0.478 67 S N 2.078 117.976 115.700 0.330 0.000 2.579 67 S HA 0.843 5.342 4.470 0.047 0.000 0.272 67 S C -1.631 173.016 174.600 0.079 0.000 1.141 67 S CA -0.645 57.613 58.200 0.097 0.000 0.843 67 S CB 2.046 65.096 63.200 -0.249 0.000 1.122 67 S HN 0.778 nan 8.310 nan 0.000 0.468 68 I N 1.005 121.585 120.570 0.018 0.000 2.841 68 I HA 0.517 4.716 4.170 0.047 0.000 0.298 68 I C -0.615 175.452 176.117 -0.084 0.000 1.304 68 I CA -0.373 60.943 61.300 0.026 0.000 1.019 68 I CB 2.243 40.325 38.000 0.136 0.000 1.282 68 I HN 0.858 nan 8.210 nan 0.000 0.432 69 S N 4.211 119.849 115.700 -0.103 0.000 2.548 69 S HA 0.388 4.887 4.470 0.047 0.000 0.277 69 S C 1.179 175.662 174.600 -0.195 0.000 1.315 69 S CA 0.322 58.416 58.200 -0.176 0.000 1.050 69 S CB 1.518 64.647 63.200 -0.119 0.000 0.918 69 S HN 0.746 nan 8.310 nan 0.000 0.497 70 A N 4.268 126.849 122.820 -0.398 0.000 2.076 70 A HA 0.048 4.396 4.320 0.047 0.000 0.220 70 A C 1.874 179.366 177.584 -0.152 0.000 1.160 70 A CA 1.611 53.399 52.037 -0.415 0.000 0.653 70 A CB -0.990 17.586 19.000 -0.708 0.000 0.801 70 A HN 1.028 nan 8.150 nan 0.000 0.455 71 G N -1.587 107.140 108.800 -0.122 0.000 3.026 71 G HA2 0.035 4.024 3.960 0.047 0.000 0.208 71 G HA3 0.035 4.024 3.960 0.047 0.000 0.208 71 G C 0.770 175.646 174.900 -0.039 0.000 1.169 71 G CA 0.273 45.336 45.100 -0.061 0.000 0.788 71 G HN 0.469 nan 8.290 nan 0.000 0.533 72 N N -0.027 118.650 118.700 -0.037 0.000 2.160 72 N HA 0.100 4.868 4.740 0.047 0.000 0.226 72 N C 0.247 175.748 175.510 -0.016 0.000 1.256 72 N CA -0.003 53.032 53.050 -0.025 0.000 0.890 72 N CB 1.922 40.392 38.487 -0.029 0.000 1.116 72 N HN 0.225 nan 8.380 nan 0.000 0.517 73 V N -1.228 118.692 119.914 0.011 0.000 2.834 73 V HA 0.651 4.799 4.120 0.047 0.000 0.313 73 V C 0.422 176.510 176.094 -0.010 0.000 1.060 73 V CA -0.705 61.603 62.300 0.014 0.000 0.989 73 V CB 1.884 33.781 31.823 0.123 0.000 1.041 73 V HN -0.273 nan 8.190 nan 0.000 0.459 74 V N 4.163 124.040 119.914 -0.062 0.000 2.435 74 V HA 0.511 4.659 4.120 0.047 0.000 0.290 74 V C 0.055 176.182 176.094 0.055 0.000 1.030 74 V CA -0.336 61.956 62.300 -0.013 0.000 0.881 74 V CB 1.342 33.141 31.823 -0.041 0.000 0.983 74 V HN 0.768 nan 8.190 nan 0.000 0.445 75 I N 4.031 124.664 120.570 0.105 0.000 2.562 75 I HA 0.548 4.746 4.170 0.047 0.000 0.301 75 I C -0.340 175.883 176.117 0.176 0.000 1.003 75 I CA -0.497 60.888 61.300 0.142 0.000 1.127 75 I CB 2.019 40.074 38.000 0.092 0.000 1.304 75 I HN 0.628 nan 8.210 nan 0.000 0.446 76 Q N 3.404 123.318 119.800 0.190 0.000 2.271 76 Q HA 0.329 4.697 4.340 0.047 0.000 0.268 76 Q C -1.280 174.763 176.000 0.073 0.000 1.021 76 Q CA -0.345 55.536 55.803 0.130 0.000 0.802 76 Q CB 2.299 31.121 28.738 0.139 0.000 1.282 76 Q HN 0.666 nan 8.270 nan 0.000 0.431 77 S N 2.670 118.393 115.700 0.039 0.000 2.592 77 S HA 0.305 4.804 4.470 0.047 0.000 0.271 77 S C 1.041 175.625 174.600 -0.027 0.000 1.326 77 S CA -0.278 57.931 58.200 0.014 0.000 1.024 77 S CB 0.513 63.720 63.200 0.011 0.000 0.921 77 S HN 0.716 nan 8.310 nan 0.000 0.527 78 L N 1.625 122.820 121.223 -0.046 0.000 2.127 78 L HA 0.139 4.507 4.340 0.047 0.000 0.203 78 L C 0.312 177.130 176.870 -0.088 0.000 1.080 78 L CA 0.630 55.412 54.840 -0.097 0.000 0.768 78 L CB -0.245 41.747 42.059 -0.112 0.000 0.924 78 L HN 0.689 nan 8.230 nan 0.000 0.444 79 D N -3.068 117.297 120.400 -0.058 0.000 2.652 79 D HA 0.334 5.002 4.640 0.047 0.000 0.285 79 D C -0.649 175.628 176.300 -0.039 0.000 1.173 79 D CA -0.625 53.343 54.000 -0.053 0.000 0.981 79 D CB 1.566 42.335 40.800 -0.052 0.000 1.440 79 D HN -0.343 nan 8.370 nan 0.000 0.485 80 V N -0.307 119.581 119.914 -0.044 0.000 2.834 80 V HA 0.691 4.839 4.120 0.047 0.000 0.301 80 V C 1.117 177.171 176.094 -0.067 0.000 1.066 80 V CA 1.195 63.463 62.300 -0.052 0.000 1.052 80 V CB 0.379 32.168 31.823 -0.056 0.000 1.021 80 V HN 1.132 nan 8.190 nan 0.000 0.480 81 G N 3.415 112.151 108.800 -0.106 0.000 2.447 81 G HA2 -0.123 3.865 3.960 0.047 0.000 0.220 81 G HA3 -0.123 3.865 3.960 0.047 0.000 0.220 81 G C -0.638 174.171 174.900 -0.152 0.000 1.261 81 G CA -0.769 44.217 45.100 -0.190 0.000 1.000 81 G HN 0.547 nan 8.290 nan 0.000 0.515 82 F N 1.814 121.762 119.950 -0.003 0.000 2.612 82 F HA 0.245 4.798 4.527 0.043 0.000 0.389 82 F C 1.666 177.463 175.800 -0.004 0.000 1.055 82 F CA 0.741 58.740 58.000 -0.002 0.000 1.232 82 F CB 0.481 39.481 39.000 0.001 0.000 1.044 82 F HN 0.416 nan 8.300 nan 0.000 0.560 83 Q N 3.025 122.933 119.800 0.181 0.000 2.286 83 Q HA 0.016 4.385 4.340 0.047 0.000 0.265 83 Q C 0.090 176.132 176.000 0.070 0.000 1.080 83 Q CA -0.072 55.784 55.803 0.089 0.000 0.906 83 Q CB 0.690 29.459 28.738 0.052 0.000 1.227 83 Q HN 0.681 nan 8.270 nan 0.000 0.409 84 D N 1.116 121.554 120.400 0.064 0.000 2.716 84 D HA 0.074 4.743 4.640 0.047 0.000 0.273 84 D C 0.005 176.313 176.300 0.013 0.000 1.024 84 D CA 0.236 54.276 54.000 0.066 0.000 0.944 84 D CB 0.527 41.388 40.800 0.101 0.000 1.186 84 D HN 0.219 nan 8.370 nan 0.000 0.485 85 V N 1.229 121.145 119.914 0.004 0.000 2.760 85 V HA 0.630 4.778 4.120 0.047 0.000 0.309 85 V C -0.425 175.669 176.094 -0.001 0.000 1.077 85 V CA -0.994 61.295 62.300 -0.019 0.000 0.910 85 V CB 2.377 34.197 31.823 -0.004 0.000 1.008 85 V HN 0.297 nan 8.190 nan 0.000 0.424 86 V N 2.236 122.157 119.914 0.012 0.000 3.102 86 V HA 0.731 4.879 4.120 0.047 0.000 0.312 86 V C -0.904 175.234 176.094 0.074 0.000 1.135 86 V CA -1.063 61.268 62.300 0.051 0.000 1.022 86 V CB 2.252 34.136 31.823 0.102 0.000 1.056 86 V HN 0.651 nan 8.190 nan 0.000 0.436 87 L N 2.675 123.970 121.223 0.120 0.000 2.282 87 L HA 0.656 5.024 4.340 0.047 0.000 0.288 87 L C -0.233 176.828 176.870 0.318 0.000 1.033 87 L CA -0.228 54.745 54.840 0.222 0.000 0.807 87 L CB 1.520 43.693 42.059 0.189 0.000 1.209 87 L HN 0.764 nan 8.230 nan 0.000 0.423 88 M N 4.905 124.686 119.600 0.302 0.000 2.259 88 M HA 0.343 4.851 4.480 0.047 0.000 0.304 88 M C -1.075 175.239 176.300 0.024 0.000 1.019 88 M CA -0.657 54.746 55.300 0.171 0.000 0.922 88 M CB 1.621 34.282 32.600 0.101 0.000 1.600 88 M HN 0.402 nan 8.290 nan 0.000 0.433 89 K N 4.489 124.686 120.400 -0.339 0.000 2.234 89 K HA 0.512 4.860 4.320 0.047 0.000 0.277 89 K C -1.683 174.684 176.600 -0.389 0.000 1.038 89 K CA -0.441 55.368 56.287 -0.798 0.000 0.888 89 K CB 0.970 32.575 32.500 -1.493 0.000 1.091 89 K HN 0.602 nan 8.250 nan 0.000 0.467 90 V N 7.865 127.588 119.914 -0.319 0.000 2.284 90 V HA 0.189 4.337 4.120 0.047 0.000 0.274 90 V C -1.925 174.026 176.094 -0.238 0.000 1.023 90 V CA -1.642 60.525 62.300 -0.223 0.000 0.808 90 V CB 1.139 32.783 31.823 -0.299 0.000 1.035 90 V HN 0.760 nan 8.190 nan 0.000 0.445 91 P HA -0.121 nan 4.420 nan 0.000 0.218 91 P C 1.602 178.812 177.300 -0.149 0.000 1.148 91 P CA 1.385 64.385 63.100 -0.166 0.000 0.822 91 P CB 0.126 31.753 31.700 -0.122 0.000 0.784 92 T N -4.135 110.346 114.554 -0.123 0.000 3.194 92 T HA 0.125 4.503 4.350 0.047 0.000 0.251 92 T C 0.572 175.143 174.700 -0.215 0.000 1.132 92 T CA -0.136 61.909 62.100 -0.092 0.000 1.028 92 T CB -0.862 68.016 68.868 0.015 0.000 0.976 92 T HN -0.016 nan 8.240 nan 0.000 0.535 93 I N 2.042 122.391 120.570 -0.367 0.000 2.488 93 I HA 0.437 4.636 4.170 0.047 0.000 0.299 93 I C -2.298 173.451 176.117 -0.614 0.000 0.984 93 I CA -3.146 57.753 61.300 -0.669 0.000 1.250 93 I CB 1.881 39.504 38.000 -0.630 0.000 1.389 93 I HN -0.005 nan 8.210 nan 0.000 0.488 94 P HA 0.067 nan 4.420 nan 0.000 0.269 94 P C -1.389 175.574 177.300 -0.563 0.000 1.215 94 P CA -0.197 62.590 63.100 -0.522 0.000 0.780 94 P CB 0.295 31.711 31.700 -0.473 0.000 0.898 95 K N 1.951 122.153 120.400 -0.331 0.000 2.484 95 K HA 0.111 4.459 4.320 0.047 0.000 0.280 95 K C -0.235 176.238 176.600 -0.211 0.000 1.013 95 K CA 0.500 56.660 56.287 -0.213 0.000 1.029 95 K CB -0.217 32.226 32.500 -0.094 0.000 0.902 95 K HN 0.292 nan 8.250 nan 0.000 0.481 96 F N 1.702 121.623 119.950 -0.049 0.000 2.379 96 F HA 0.256 4.828 4.527 0.076 0.000 0.332 96 F C 1.189 176.982 175.800 -0.012 0.000 1.096 96 F CA -0.655 57.328 58.000 -0.028 0.000 1.105 96 F CB 0.913 39.903 39.000 -0.016 0.000 1.189 96 F HN 0.316 nan 8.300 nan 0.000 0.515 97 R N 1.912 122.545 120.500 0.223 0.000 2.491 97 R HA 0.005 4.373 4.340 0.047 0.000 0.283 97 R C -0.686 175.678 176.300 0.106 0.000 1.072 97 R CA -0.425 55.749 56.100 0.124 0.000 1.048 97 R CB 0.380 30.741 30.300 0.102 0.000 0.983 97 R HN 0.596 nan 8.270 nan 0.000 0.450 98 D N 4.846 125.285 120.400 0.066 0.000 2.363 98 D HA -0.019 4.649 4.640 0.047 0.000 0.263 98 D C 0.888 177.224 176.300 0.059 0.000 1.258 98 D CA 0.055 54.070 54.000 0.025 0.000 0.907 98 D CB 0.392 41.191 40.800 -0.002 0.000 1.107 98 D HN 0.603 nan 8.370 nan 0.000 0.495 99 I N 0.722 121.333 120.570 0.067 0.000 4.050 99 I HA 0.107 4.305 4.170 0.047 0.000 0.327 99 I C 1.533 177.785 176.117 0.224 0.000 1.473 99 I CA -0.358 61.080 61.300 0.230 0.000 1.124 99 I CB 0.032 38.161 38.000 0.215 0.000 1.129 99 I HN 0.213 nan 8.210 nan 0.000 0.428 100 T N -1.090 113.445 114.554 -0.031 0.000 2.699 100 T HA -0.250 4.129 4.350 0.047 0.000 0.268 100 T C 1.598 176.368 174.700 0.116 0.000 1.036 100 T CA 1.681 63.677 62.100 -0.174 0.000 1.147 100 T CB -0.538 68.048 68.868 -0.471 0.000 0.862 100 T HN 0.363 nan 8.240 nan 0.000 0.446 101 Q N 0.229 120.037 119.800 0.013 0.000 2.491 101 Q HA 0.082 4.451 4.340 0.047 0.000 0.214 101 Q C 1.316 177.265 176.000 -0.085 0.000 0.970 101 Q CA 0.512 56.292 55.803 -0.038 0.000 0.960 101 Q CB -0.335 28.322 28.738 -0.136 0.000 0.996 101 Q HN 0.730 nan 8.270 nan 0.000 0.524 102 H N -2.181 116.995 119.070 0.176 0.000 2.740 102 H HA 0.151 4.734 4.556 0.045 0.000 0.265 102 H C -0.277 175.105 175.328 0.090 0.000 0.978 102 H CA -0.086 56.015 56.048 0.088 0.000 1.198 102 H CB 0.486 30.250 29.762 0.004 0.000 1.467 102 H HN 0.146 nan 8.280 nan 0.000 0.511 103 F N 0.852 120.919 119.950 0.195 0.000 2.378 103 F HA 0.173 4.697 4.527 -0.006 0.000 0.319 103 F C 1.039 176.919 175.800 0.133 0.000 1.155 103 F CA -0.459 57.653 58.000 0.186 0.000 1.157 103 F CB 0.903 40.079 39.000 0.293 0.000 1.252 103 F HN -0.117 nan 8.300 nan 0.000 0.550 104 I N 2.259 123.011 120.570 0.303 0.000 2.634 104 I HA 0.050 4.248 4.170 0.047 0.000 0.284 104 I C -0.173 176.054 176.117 0.183 0.000 1.124 104 I CA -0.260 61.162 61.300 0.203 0.000 1.417 104 I CB 0.389 38.503 38.000 0.191 0.000 1.396 104 I HN 0.510 nan 8.210 nan 0.000 0.571 105 K N 5.545 126.021 120.400 0.127 0.000 2.218 105 K HA 0.066 4.415 4.320 0.047 0.000 0.276 105 K C 0.726 177.368 176.600 0.071 0.000 1.022 105 K CA -0.474 55.865 56.287 0.087 0.000 0.946 105 K CB 1.266 33.805 32.500 0.065 0.000 1.000 105 K HN 0.367 nan 8.250 nan 0.000 0.468 106 K N 1.996 122.420 120.400 0.040 0.000 2.127 106 K HA -0.176 4.172 4.320 0.047 0.000 0.208 106 K C 1.653 178.269 176.600 0.026 0.000 1.047 106 K CA 2.150 58.450 56.287 0.021 0.000 0.927 106 K CB -0.596 31.900 32.500 -0.007 0.000 0.716 106 K HN 0.824 nan 8.250 nan 0.000 0.450 107 G N -0.468 108.348 108.800 0.027 0.000 2.448 107 G HA2 -0.155 3.833 3.960 0.047 0.000 0.218 107 G HA3 -0.155 3.833 3.960 0.047 0.000 0.218 107 G C 0.789 175.713 174.900 0.040 0.000 1.135 107 G CA 0.697 45.812 45.100 0.026 0.000 0.784 107 G HN 0.321 nan 8.290 nan 0.000 0.543 108 D N 0.195 120.629 120.400 0.057 0.000 2.349 108 D HA 0.055 4.724 4.640 0.047 0.000 0.224 108 D C 2.458 178.819 176.300 0.101 0.000 1.029 108 D CA -0.106 53.936 54.000 0.070 0.000 0.879 108 D CB 0.427 41.269 40.800 0.071 0.000 0.906 108 D HN 0.153 nan 8.370 nan 0.000 0.528 109 V N 1.552 121.533 119.914 0.111 0.000 2.324 109 V HA -0.210 3.938 4.120 0.047 0.000 0.250 109 V C -0.535 175.665 176.094 0.176 0.000 1.060 109 V CA 1.712 64.112 62.300 0.166 0.000 1.042 109 V CB -1.291 30.584 31.823 0.086 0.000 0.650 109 V HN 0.209 nan 8.190 nan 0.000 0.450 110 P HA -0.078 nan 4.420 nan 0.000 0.223 110 P C 1.369 178.729 177.300 0.100 0.000 1.151 110 P CA 0.986 64.142 63.100 0.094 0.000 0.787 110 P CB -0.107 31.625 31.700 0.052 0.000 0.788 111 R N -0.825 119.730 120.500 0.091 0.000 2.323 111 R HA 0.205 4.573 4.340 0.047 0.000 0.198 111 R C 1.641 177.982 176.300 0.070 0.000 0.988 111 R CA 0.813 56.954 56.100 0.068 0.000 1.041 111 R CB -0.269 30.062 30.300 0.052 0.000 0.926 111 R HN 0.164 nan 8.270 nan 0.000 0.476 112 A N 0.336 123.226 122.820 0.117 0.000 2.192 112 A HA 0.142 4.490 4.320 0.047 0.000 0.208 112 A C 0.455 178.106 177.584 0.112 0.000 1.220 112 A CA -0.376 51.702 52.037 0.069 0.000 0.900 112 A CB 0.377 19.408 19.000 0.051 0.000 0.937 112 A HN 0.153 nan 8.150 nan 0.000 0.487 113 L N 1.107 122.478 121.223 0.245 0.000 2.455 113 L HA 0.224 4.592 4.340 0.047 0.000 0.272 113 L C 0.565 177.518 176.870 0.138 0.000 1.174 113 L CA 0.955 55.962 54.840 0.277 0.000 0.869 113 L CB -0.339 41.854 42.059 0.225 0.000 1.130 113 L HN 0.483 nan 8.230 nan 0.000 0.474 114 N N 1.556 120.331 118.700 0.124 0.000 2.976 114 N HA -0.173 4.595 4.740 0.047 0.000 0.206 114 N C 0.213 175.743 175.510 0.034 0.000 0.910 114 N CA 1.085 54.176 53.050 0.069 0.000 1.030 114 N CB -0.418 38.102 38.487 0.055 0.000 1.019 114 N HN 0.632 nan 8.380 nan 0.000 0.577 115 R N 0.048 120.556 120.500 0.012 0.000 2.700 115 R HA 0.578 4.946 4.340 0.047 0.000 0.253 115 R C 0.019 176.289 176.300 -0.050 0.000 1.091 115 R CA -0.564 55.524 56.100 -0.020 0.000 1.104 115 R CB 0.602 30.884 30.300 -0.029 0.000 1.202 115 R HN -0.064 nan 8.270 nan 0.000 0.532 116 L N 0.631 121.822 121.223 -0.053 0.000 2.466 116 L HA 0.557 4.925 4.340 0.047 0.000 0.257 116 L C -0.219 176.588 176.870 -0.106 0.000 1.189 116 L CA 0.633 55.434 54.840 -0.066 0.000 0.813 116 L CB 1.177 43.206 42.059 -0.050 0.000 1.118 116 L HN 0.819 nan 8.230 nan 0.000 0.471 117 A N 0.149 122.900 122.820 -0.115 0.000 2.602 117 A HA 0.827 5.175 4.320 0.047 0.000 0.290 117 A C -1.057 176.457 177.584 -0.117 0.000 1.114 117 A CA -0.498 51.451 52.037 -0.148 0.000 0.683 117 A CB 1.360 20.223 19.000 -0.228 0.000 1.281 117 A HN 0.542 nan 8.150 nan 0.000 0.416 118 T N 1.062 115.543 114.554 -0.122 0.000 2.861 118 T HA 0.525 4.903 4.350 0.047 0.000 0.287 118 T C -0.955 173.679 174.700 -0.110 0.000 1.003 118 T CA -0.319 61.720 62.100 -0.102 0.000 0.977 118 T CB 1.277 70.091 68.868 -0.090 0.000 0.996 118 T HN 0.803 nan 8.240 nan 0.000 0.448 119 L N 4.480 125.642 121.223 -0.103 0.000 2.260 119 L HA 0.564 4.933 4.340 0.047 0.000 0.289 119 L C -0.805 176.006 176.870 -0.099 0.000 1.057 119 L CA -0.276 54.499 54.840 -0.109 0.000 0.811 119 L CB 0.558 42.528 42.059 -0.148 0.000 1.184 119 L HN 0.462 nan 8.230 nan 0.000 0.429 120 V N 5.644 125.505 119.914 -0.088 0.000 2.318 120 V HA 0.614 4.763 4.120 0.047 0.000 0.271 120 V C 0.331 176.390 176.094 -0.058 0.000 1.030 120 V CA -0.118 62.137 62.300 -0.074 0.000 0.844 120 V CB 0.614 32.389 31.823 -0.079 0.000 1.015 120 V HN 0.957 nan 8.190 nan 0.000 0.460 121 T N 2.946 117.467 114.554 -0.054 0.000 2.647 121 T HA 0.738 5.116 4.350 0.047 0.000 0.295 121 T C -0.669 174.016 174.700 -0.025 0.000 1.126 121 T CA 0.189 62.267 62.100 -0.037 0.000 1.040 121 T CB 2.254 71.086 68.868 -0.059 0.000 1.472 121 T HN 0.820 nan 8.240 nan 0.000 0.500 122 T N -0.752 113.797 114.554 -0.009 0.000 2.912 122 T HA 0.701 5.080 4.350 0.047 0.000 0.299 122 T C -1.480 173.224 174.700 0.006 0.000 1.052 122 T CA -0.589 61.508 62.100 -0.005 0.000 0.996 122 T CB 1.406 70.273 68.868 -0.002 0.000 1.070 122 T HN 0.411 nan 8.240 nan 0.000 0.465 123 V N 4.673 124.589 119.914 0.002 0.000 2.326 123 V HA 0.421 4.569 4.120 0.047 0.000 0.281 123 V C 0.406 176.508 176.094 0.013 0.000 1.015 123 V CA -0.697 61.612 62.300 0.016 0.000 0.823 123 V CB 0.380 32.210 31.823 0.011 0.000 1.009 123 V HN 1.099 nan 8.190 nan 0.000 0.436 124 N N 4.351 123.064 118.700 0.023 0.000 2.778 124 N HA -0.236 4.532 4.740 0.047 0.000 0.249 124 N C 1.092 176.577 175.510 -0.041 0.000 1.069 124 N CA 1.519 54.573 53.050 0.006 0.000 0.831 124 N CB -0.967 37.535 38.487 0.025 0.000 1.142 124 N HN 1.281 nan 8.380 nan 0.000 0.573 125 G N -2.207 106.569 108.800 -0.040 0.000 2.336 125 G HA2 -0.214 3.775 3.960 0.047 0.000 0.194 125 G HA3 -0.214 3.775 3.960 0.047 0.000 0.194 125 G C 0.020 174.900 174.900 -0.034 0.000 0.999 125 G CA 0.204 45.270 45.100 -0.057 0.000 0.669 125 G HN 0.341 nan 8.290 nan 0.000 0.482 126 T N 5.054 119.596 114.554 -0.021 0.000 2.727 126 T HA 0.532 4.910 4.350 0.047 0.000 0.298 126 T C -2.201 172.489 174.700 -0.017 0.000 0.942 126 T CA -0.710 61.380 62.100 -0.017 0.000 0.997 126 T CB 1.980 70.841 68.868 -0.012 0.000 0.917 126 T HN 0.197 nan 8.240 nan 0.000 0.487 127 P HA 0.153 nan 4.420 nan 0.000 0.265 127 P C -0.700 176.585 177.300 -0.025 0.000 1.193 127 P CA 0.100 63.187 63.100 -0.021 0.000 0.765 127 P CB 0.530 32.217 31.700 -0.021 0.000 0.823 128 M N 2.498 122.079 119.600 -0.032 0.000 2.531 128 M HA 0.456 4.964 4.480 0.047 0.000 0.286 128 M C -0.711 175.559 176.300 -0.049 0.000 1.232 128 M CA -0.791 54.486 55.300 -0.038 0.000 0.877 128 M CB 2.612 35.188 32.600 -0.040 0.000 1.726 128 M HN 0.124 nan 8.290 nan 0.000 0.463 129 L N 3.629 124.822 121.223 -0.051 0.000 2.372 129 L HA 0.592 4.960 4.340 0.047 0.000 0.274 129 L C -1.221 175.612 176.870 -0.061 0.000 0.988 129 L CA -0.776 54.029 54.840 -0.059 0.000 0.833 129 L CB 1.774 43.801 42.059 -0.053 0.000 1.236 129 L HN 0.521 nan 8.230 nan 0.000 0.410 130 I N 1.836 122.360 120.570 -0.076 0.000 2.404 130 I HA 0.328 4.527 4.170 0.047 0.000 0.293 130 I C 0.329 176.404 176.117 -0.070 0.000 0.992 130 I CA -0.351 60.905 61.300 -0.074 0.000 1.149 130 I CB 1.857 39.797 38.000 -0.100 0.000 1.315 130 I HN 0.482 nan 8.210 nan 0.000 0.446 131 S N 5.573 121.240 115.700 -0.054 0.000 2.513 131 S HA 0.361 4.859 4.470 0.047 0.000 0.276 131 S C -0.053 174.521 174.600 -0.044 0.000 1.254 131 S CA -0.638 57.532 58.200 -0.050 0.000 1.053 131 S CB 0.964 64.141 63.200 -0.040 0.000 0.958 131 S HN 0.437 nan 8.310 nan 0.000 0.491 132 E N 1.180 121.351 120.200 -0.049 0.000 2.199 132 E HA 0.469 4.847 4.350 0.047 0.000 0.269 132 E C 0.725 177.307 176.600 -0.030 0.000 0.899 132 E CA -0.777 55.602 56.400 -0.035 0.000 0.772 132 E CB 1.645 31.321 29.700 -0.040 0.000 1.155 132 E HN 0.656 nan 8.360 nan 0.000 0.408 133 G N 2.842 111.634 108.800 -0.012 0.000 2.379 133 G HA2 0.027 4.015 3.960 0.047 0.000 0.287 133 G HA3 0.027 4.015 3.960 0.047 0.000 0.287 133 G C -2.255 172.641 174.900 -0.007 0.000 1.422 133 G CA -0.646 44.450 45.100 -0.007 0.000 1.081 133 G HN 0.290 nan 8.290 nan 0.000 0.569 134 P HA 0.196 nan 4.420 nan 0.000 0.276 134 P C -0.162 177.162 177.300 0.039 0.000 1.264 134 P CA -0.028 63.080 63.100 0.014 0.000 0.769 134 P CB 0.497 32.209 31.700 0.020 0.000 0.840 135 L N 4.323 125.569 121.223 0.039 0.000 2.455 135 L HA 0.179 4.547 4.340 0.047 0.000 0.272 135 L C 1.059 178.055 176.870 0.210 0.000 1.174 135 L CA 0.250 55.159 54.840 0.114 0.000 0.869 135 L CB 0.100 42.180 42.059 0.036 0.000 1.130 135 L HN 0.252 nan 8.230 nan 0.000 0.474 136 K N 3.764 124.299 120.400 0.226 0.000 2.295 136 K HA 0.653 5.002 4.320 0.047 0.000 0.239 136 K C -0.827 175.897 176.600 0.207 0.000 0.991 136 K CA -0.775 55.621 56.287 0.182 0.000 0.845 136 K CB 2.529 35.091 32.500 0.103 0.000 1.197 136 K HN 0.500 nan 8.250 nan 0.000 0.441 137 M N 0.816 120.454 119.600 0.063 0.000 2.530 137 M HA 0.315 4.823 4.480 0.047 0.000 0.307 137 M C -1.205 175.048 176.300 -0.078 0.000 1.161 137 M CA -0.294 54.950 55.300 -0.093 0.000 0.903 137 M CB 1.933 34.317 32.600 -0.359 0.000 1.711 137 M HN 0.311 nan 8.290 nan 0.000 0.451 138 E N 2.385 122.528 120.200 -0.094 0.000 2.234 138 E HA 0.196 4.574 4.350 0.047 0.000 0.266 138 E C -0.513 176.040 176.600 -0.079 0.000 0.877 138 E CA -0.322 56.044 56.400 -0.058 0.000 0.758 138 E CB 1.987 31.677 29.700 -0.016 0.000 1.170 138 E HN 0.776 nan 8.360 nan 0.000 0.415 139 E N 1.381 121.545 120.200 -0.060 0.000 2.209 139 E HA -0.138 4.240 4.350 0.047 0.000 0.196 139 E C -0.282 176.301 176.600 -0.028 0.000 0.993 139 E CA 1.179 57.546 56.400 -0.055 0.000 0.819 139 E CB 0.249 29.926 29.700 -0.037 0.000 0.745 139 E HN 0.174 nan 8.360 nan 0.000 0.477 140 K N -0.818 119.577 120.400 -0.008 0.000 2.610 140 K HA 0.358 4.707 4.320 0.047 0.000 0.274 140 K C -1.780 174.834 176.600 0.023 0.000 1.049 140 K CA -0.188 56.112 56.287 0.021 0.000 0.945 140 K CB 2.015 34.540 32.500 0.042 0.000 1.313 140 K HN -0.012 nan 8.250 nan 0.000 0.463 141 A N 2.048 124.889 122.820 0.035 0.000 2.350 141 A HA 0.760 5.109 4.320 0.047 0.000 0.324 141 A C -0.426 177.201 177.584 0.072 0.000 1.118 141 A CA -0.508 51.557 52.037 0.047 0.000 0.783 141 A CB 1.175 20.206 19.000 0.052 0.000 1.236 141 A HN 0.471 nan 8.150 nan 0.000 0.457 142 T N 1.719 116.305 114.554 0.053 0.000 2.929 142 T HA 0.666 5.044 4.350 0.047 0.000 0.284 142 T C -0.631 174.139 174.700 0.117 0.000 1.014 142 T CA 0.073 62.189 62.100 0.026 0.000 1.051 142 T CB 0.752 69.595 68.868 -0.042 0.000 1.028 142 T HN 0.784 nan 8.240 nan 0.000 0.485 143 Y N -1.420 118.846 120.300 -0.058 0.000 2.689 143 Y HA 0.792 5.378 4.550 0.060 0.000 0.333 143 Y C -1.730 174.137 175.900 -0.055 0.000 1.190 143 Y CA -1.530 56.539 58.100 -0.052 0.000 1.063 143 Y CB 0.574 38.998 38.460 -0.060 0.000 1.294 143 Y HN 0.364 nan 8.280 nan 0.000 0.466 144 V N 1.806 121.762 119.914 0.071 0.000 2.555 144 V HA 0.436 4.585 4.120 0.047 0.000 0.302 144 V C -1.210 174.940 176.094 0.093 0.000 1.038 144 V CA -0.428 61.849 62.300 -0.039 0.000 0.887 144 V CB 1.245 33.057 31.823 -0.018 0.000 0.991 144 V HN 0.970 nan 8.190 nan 0.000 0.434 145 H N 3.590 122.574 119.070 -0.144 0.000 2.622 145 H HA 0.641 5.231 4.556 0.057 0.000 0.363 145 H C -0.748 174.488 175.328 -0.153 0.000 1.151 145 H CA -0.874 55.114 56.048 -0.099 0.000 1.184 145 H CB 1.690 31.364 29.762 -0.146 0.000 1.643 145 H HN 0.592 nan 8.280 nan 0.000 0.531 146 K N 3.739 123.701 120.400 -0.731 0.000 2.274 146 K HA 0.265 4.613 4.320 0.047 0.000 0.262 146 K C -0.411 175.778 176.600 -0.685 0.000 0.961 146 K CA -1.185 54.782 56.287 -0.533 0.000 0.833 146 K CB 2.075 34.411 32.500 -0.273 0.000 1.102 146 K HN 0.391 nan 8.250 nan 0.000 0.436 147 K N 2.431 122.568 120.400 -0.438 0.000 2.319 147 K HA 0.016 4.364 4.320 0.047 0.000 0.265 147 K C -0.202 176.318 176.600 -0.132 0.000 1.000 147 K CA -0.281 55.861 56.287 -0.241 0.000 0.943 147 K CB 0.481 32.891 32.500 -0.151 0.000 0.950 147 K HN 0.563 nan 8.250 nan 0.000 0.485 148 N N 3.693 122.382 118.700 -0.018 0.000 2.211 148 N HA -0.163 4.606 4.740 0.047 0.000 0.283 148 N C -1.032 174.468 175.510 -0.016 0.000 1.393 148 N CA 1.278 54.334 53.050 0.009 0.000 0.954 148 N CB -0.697 37.826 38.487 0.060 0.000 1.349 148 N HN 0.660 nan 8.380 nan 0.000 0.491 149 D N 0.312 120.692 120.400 -0.035 0.000 9.054 149 D HA -0.092 4.576 4.640 0.047 0.000 0.288 149 D C 0.909 177.180 176.300 -0.049 0.000 2.510 149 D CA 2.038 56.017 54.000 -0.035 0.000 2.292 149 D CB -0.347 40.445 40.800 -0.013 0.000 0.976 149 D HN 0.855 nan 8.370 nan 0.000 0.698 150 G N 1.517 110.282 108.800 -0.058 0.000 2.785 150 G HA2 -0.017 3.972 3.960 0.047 0.000 0.218 150 G HA3 -0.017 3.972 3.960 0.047 0.000 0.218 150 G C 0.241 175.090 174.900 -0.085 0.000 1.251 150 G CA 0.471 45.535 45.100 -0.060 0.000 1.129 150 G HN 1.471 nan 8.290 nan 0.000 0.573 151 T N 0.076 114.575 114.554 -0.092 0.000 2.923 151 T HA 0.414 4.792 4.350 0.047 0.000 0.320 151 T C 0.348 174.949 174.700 -0.164 0.000 1.074 151 T CA 1.401 63.433 62.100 -0.114 0.000 1.131 151 T CB 0.541 69.343 68.868 -0.110 0.000 1.058 151 T HN 1.864 nan 8.240 nan 0.000 0.535 152 T N 0.255 114.717 114.554 -0.152 0.000 2.930 152 T HA 0.564 4.943 4.350 0.047 0.000 0.313 152 T C 0.020 174.620 174.700 -0.166 0.000 1.019 152 T CA -0.960 61.038 62.100 -0.170 0.000 1.004 152 T CB 0.665 69.463 68.868 -0.117 0.000 0.987 152 T HN 0.993 nan 8.240 nan 0.000 0.456 153 V N -0.533 119.250 119.914 -0.219 0.000 2.732 153 V HA 0.641 4.789 4.120 0.047 0.000 0.310 153 V C -0.450 175.529 176.094 -0.192 0.000 1.053 153 V CA -0.931 61.254 62.300 -0.192 0.000 0.957 153 V CB 1.684 33.369 31.823 -0.231 0.000 1.018 153 V HN 0.773 nan 8.190 nan 0.000 0.452 154 D N 2.925 123.217 120.400 -0.180 0.000 2.249 154 D HA 0.594 5.263 4.640 0.047 0.000 0.246 154 D C -0.716 175.389 176.300 -0.324 0.000 1.114 154 D CA 0.053 53.909 54.000 -0.240 0.000 0.854 154 D CB 1.998 42.694 40.800 -0.173 0.000 1.132 154 D HN 0.481 nan 8.370 nan 0.000 0.461 155 L N 1.373 122.263 121.223 -0.556 0.000 2.354 155 L HA 0.436 4.804 4.340 0.047 0.000 0.264 155 L C 0.637 177.155 176.870 -0.586 0.000 1.008 155 L CA -0.768 53.700 54.840 -0.619 0.000 0.819 155 L CB 2.239 43.852 42.059 -0.742 0.000 1.339 155 L HN 0.342 nan 8.230 nan 0.000 0.420 156 T N -1.092 113.233 114.554 -0.383 0.000 2.950 156 T HA 0.801 5.179 4.350 0.047 0.000 0.288 156 T C -0.573 174.142 174.700 0.026 0.000 1.035 156 T CA -0.769 61.235 62.100 -0.160 0.000 1.028 156 T CB 2.124 70.877 68.868 -0.192 0.000 1.109 156 T HN 0.228 nan 8.240 nan 0.000 0.514 157 V N 1.501 121.479 119.914 0.107 0.000 2.638 157 V HA 0.484 4.633 4.120 0.047 0.000 0.306 157 V C -0.921 175.219 176.094 0.078 0.000 1.052 157 V CA -0.897 61.476 62.300 0.122 0.000 0.885 157 V CB 1.772 33.669 31.823 0.122 0.000 0.999 157 V HN 1.082 nan 8.190 nan 0.000 0.424 158 D N 4.482 124.925 120.400 0.071 0.000 2.274 158 D HA 0.358 5.026 4.640 0.047 0.000 0.239 158 D C -0.118 176.170 176.300 -0.020 0.000 1.104 158 D CA 0.273 54.296 54.000 0.037 0.000 0.840 158 D CB 0.663 41.494 40.800 0.052 0.000 1.100 158 D HN 0.517 nan 8.370 nan 0.000 0.477 159 Q N 0.874 120.639 119.800 -0.058 0.000 2.418 159 Q HA -0.121 4.247 4.340 0.047 0.000 0.340 159 Q C -1.388 174.507 176.000 -0.175 0.000 1.428 159 Q CA 0.723 56.441 55.803 -0.142 0.000 0.874 159 Q CB -1.845 26.800 28.738 -0.155 0.000 1.094 159 Q HN 0.589 nan 8.270 nan 0.000 0.334 160 A N 1.377 124.108 122.820 -0.148 0.000 2.350 160 A HA 0.741 5.090 4.320 0.047 0.000 0.324 160 A C -0.742 176.800 177.584 -0.071 0.000 1.118 160 A CA -0.634 51.353 52.037 -0.084 0.000 0.783 160 A CB 0.900 19.904 19.000 0.007 0.000 1.236 160 A HN 0.371 nan 8.150 nan 0.000 0.457 161 W N 1.181 122.487 121.300 0.010 0.000 2.315 161 W HA 0.587 5.262 4.660 0.025 0.000 0.316 161 W C 0.651 177.177 176.519 0.011 0.000 1.211 161 W CA -0.241 57.111 57.345 0.013 0.000 1.201 161 W CB 1.051 30.521 29.460 0.017 0.000 1.184 161 W HN 0.527 nan 8.180 nan 0.000 0.544 162 R N 2.276 122.948 120.500 0.287 0.000 2.409 162 R HA 0.535 4.903 4.340 0.047 0.000 0.313 162 R C 0.090 176.468 176.300 0.131 0.000 0.953 162 R CA -0.624 55.574 56.100 0.163 0.000 0.849 162 R CB 1.387 31.753 30.300 0.111 0.000 1.171 162 R HN 0.668 nan 8.270 nan 0.000 0.458 163 G N 1.813 110.672 108.800 0.098 0.000 2.453 163 G HA2 0.326 4.314 3.960 0.047 0.000 0.323 163 G HA3 0.326 4.314 3.960 0.047 0.000 0.323 163 G C -1.177 173.753 174.900 0.049 0.000 1.198 163 G CA -0.612 44.523 45.100 0.059 0.000 0.959 163 G HN 0.422 nan 8.290 nan 0.000 0.482 164 K N 0.223 120.642 120.400 0.032 0.000 2.185 164 K HA 0.746 5.095 4.320 0.047 0.000 0.269 164 K C -0.192 176.418 176.600 0.017 0.000 0.987 164 K CA -0.360 55.943 56.287 0.027 0.000 0.865 164 K CB 1.443 33.956 32.500 0.022 0.000 1.090 164 K HN 0.948 nan 8.250 nan 0.000 0.450 165 G N 1.958 110.769 108.800 0.019 0.000 2.338 165 G HA2 0.143 4.131 3.960 0.047 0.000 0.295 165 G HA3 0.143 4.131 3.960 0.047 0.000 0.295 165 G C -2.016 172.892 174.900 0.013 0.000 1.461 165 G CA -0.774 44.330 45.100 0.007 0.000 0.817 165 G HN 0.551 nan 8.290 nan 0.000 0.556 166 E N -0.265 119.937 120.200 0.003 0.000 2.156 166 E HA 0.623 5.001 4.350 0.047 0.000 0.279 166 E C 0.913 177.513 176.600 0.001 0.000 0.965 166 E CA 0.489 56.894 56.400 0.008 0.000 0.789 166 E CB 1.138 30.841 29.700 0.004 0.000 1.098 166 E HN 0.775 nan 8.360 nan 0.000 0.397 167 G N 3.232 112.043 108.800 0.018 0.000 2.485 167 G HA2 0.473 4.461 3.960 0.047 0.000 0.260 167 G HA3 0.473 4.461 3.960 0.047 0.000 0.260 167 G C -0.959 173.947 174.900 0.010 0.000 1.459 167 G CA -0.313 44.795 45.100 0.015 0.000 1.060 167 G HN 0.475 nan 8.290 nan 0.000 0.546 168 L N -0.112 121.124 121.223 0.023 0.000 2.847 168 L HA 0.271 4.640 4.340 0.047 0.000 0.261 168 L C -2.599 174.302 176.870 0.052 0.000 0.926 168 L CA -0.745 54.111 54.840 0.026 0.000 1.010 168 L CB 1.988 44.051 42.059 0.007 0.000 1.538 168 L HN 0.322 nan 8.230 nan 0.000 0.465 169 P HA 0.336 nan 4.420 nan 0.000 0.265 169 P C 0.671 178.031 177.300 0.099 0.000 1.187 169 P CA 1.295 64.451 63.100 0.093 0.000 0.766 169 P CB 0.711 32.461 31.700 0.083 0.000 0.820 170 G N 1.812 110.693 108.800 0.134 0.000 2.175 170 G HA2 -0.314 3.674 3.960 0.047 0.000 0.244 170 G HA3 -0.314 3.674 3.960 0.047 0.000 0.244 170 G C 0.932 175.905 174.900 0.122 0.000 0.982 170 G CA 0.238 45.420 45.100 0.136 0.000 0.641 170 G HN 0.472 nan 8.290 nan 0.000 0.527 171 M N 0.448 120.115 119.600 0.111 0.000 2.476 171 M HA 0.061 4.569 4.480 0.047 0.000 0.262 171 M C 1.323 177.721 176.300 0.164 0.000 1.079 171 M CA 0.498 55.837 55.300 0.065 0.000 1.104 171 M CB -0.197 32.356 32.600 -0.079 0.000 1.409 171 M HN 0.413 nan 8.290 nan 0.000 0.467 172 C N 1.469 120.932 119.300 0.272 0.000 2.563 172 C HA 0.216 4.704 4.460 0.047 0.000 0.411 172 C C 1.739 176.808 174.990 0.133 0.000 1.386 172 C CA 0.668 59.841 59.018 0.257 0.000 1.703 172 C CB -0.851 27.003 27.740 0.190 0.000 2.596 172 C HN 0.915 nan 8.230 nan 0.000 0.605 173 G N 2.120 110.984 108.800 0.108 0.000 2.213 173 G HA2 -0.065 3.924 3.960 0.047 0.000 0.226 173 G HA3 -0.065 3.924 3.960 0.047 0.000 0.226 173 G C 0.438 175.382 174.900 0.074 0.000 0.992 173 G CA 0.150 45.283 45.100 0.055 0.000 0.632 173 G HN 1.288 nan 8.290 nan 0.000 0.511 174 G N 0.202 109.055 108.800 0.089 0.000 2.667 174 G HA2 0.636 4.624 3.960 0.047 0.000 0.250 174 G HA3 0.636 4.624 3.960 0.047 0.000 0.250 174 G C 0.323 175.252 174.900 0.049 0.000 1.212 174 G CA 0.677 45.803 45.100 0.043 0.000 0.874 174 G HN 1.592 nan 8.290 nan 0.000 0.561 175 A N -0.240 122.580 122.820 0.000 0.000 2.317 175 A HA 0.605 4.953 4.320 0.047 0.000 0.327 175 A C -0.556 176.987 177.584 -0.069 0.000 1.178 175 A CA -0.557 51.464 52.037 -0.025 0.000 0.817 175 A CB 1.447 20.401 19.000 -0.077 0.000 1.189 175 A HN 0.760 nan 8.150 nan 0.000 0.489 176 L N 3.338 124.515 121.223 -0.076 0.000 2.305 176 L HA 0.578 4.946 4.340 0.047 0.000 0.281 176 L C -0.601 176.154 176.870 -0.191 0.000 1.085 176 L CA 0.199 54.960 54.840 -0.133 0.000 0.813 176 L CB 1.341 43.306 42.059 -0.157 0.000 1.157 176 L HN 0.402 nan 8.230 nan 0.000 0.436 177 V N 4.531 124.333 119.914 -0.187 0.000 2.487 177 V HA 0.423 4.571 4.120 0.047 0.000 0.298 177 V C 0.185 176.168 176.094 -0.186 0.000 1.028 177 V CA -0.578 61.610 62.300 -0.187 0.000 0.860 177 V CB 1.680 33.408 31.823 -0.158 0.000 0.991 177 V HN 0.880 nan 8.190 nan 0.000 0.427 178 S N 2.751 118.338 115.700 -0.189 0.000 2.585 178 S HA 0.166 4.664 4.470 0.047 0.000 0.273 178 S C 1.260 175.789 174.600 -0.117 0.000 1.339 178 S CA 0.120 58.216 58.200 -0.174 0.000 1.028 178 S CB 1.082 64.185 63.200 -0.161 0.000 0.906 178 S HN 1.006 nan 8.310 nan 0.000 0.528 179 S N 2.632 118.272 115.700 -0.100 0.000 2.575 179 S HA 0.134 4.632 4.470 0.047 0.000 0.215 179 S C 0.360 174.929 174.600 -0.052 0.000 0.966 179 S CA -0.438 57.719 58.200 -0.071 0.000 0.911 179 S CB -0.403 62.759 63.200 -0.064 0.000 0.780 179 S HN 0.650 nan 8.310 nan 0.000 0.514 180 N N 2.654 121.323 118.700 -0.051 0.000 2.402 180 N HA 0.174 4.942 4.740 0.047 0.000 0.252 180 N C 0.712 176.208 175.510 -0.023 0.000 1.118 180 N CA 0.028 53.059 53.050 -0.031 0.000 0.945 180 N CB 0.550 39.022 38.487 -0.026 0.000 1.147 180 N HN 0.377 nan 8.380 nan 0.000 0.495 181 Q N 1.203 120.993 119.800 -0.018 0.000 2.364 181 Q HA -0.038 4.330 4.340 0.047 0.000 0.207 181 Q C 1.024 177.023 176.000 -0.002 0.000 0.970 181 Q CA 0.753 56.549 55.803 -0.011 0.000 0.888 181 Q CB 0.259 28.991 28.738 -0.010 0.000 0.951 181 Q HN 0.615 nan 8.270 nan 0.000 0.469 182 S N 1.050 116.750 115.700 -0.001 0.000 2.419 182 S HA -0.103 4.395 4.470 0.047 0.000 0.233 182 S C 1.690 176.296 174.600 0.011 0.000 1.016 182 S CA 0.937 59.140 58.200 0.005 0.000 0.974 182 S CB -0.120 63.083 63.200 0.006 0.000 0.786 182 S HN 0.534 nan 8.310 nan 0.000 0.492 183 I N -1.561 119.016 120.570 0.011 0.000 3.877 183 I HA 0.366 4.564 4.170 0.047 0.000 0.332 183 I C -0.119 176.011 176.117 0.022 0.000 1.525 183 I CA -0.309 61.003 61.300 0.019 0.000 1.146 183 I CB -0.303 37.712 38.000 0.025 0.000 1.137 183 I HN -0.012 nan 8.210 nan 0.000 0.424 184 Q N 2.153 121.963 119.800 0.017 0.000 2.463 184 Q HA -0.249 4.119 4.340 0.047 0.000 0.299 184 Q C -0.430 175.582 176.000 0.019 0.000 1.353 184 Q CA 0.802 56.621 55.803 0.026 0.000 0.828 184 Q CB -1.592 27.173 28.738 0.046 0.000 1.157 184 Q HN 0.888 nan 8.270 nan 0.000 0.436 185 N N -1.979 116.714 118.700 -0.011 0.000 2.699 185 N HA -0.231 4.538 4.740 0.047 0.000 0.256 185 N C -0.140 175.338 175.510 -0.052 0.000 0.993 185 N CA 0.809 53.834 53.050 -0.042 0.000 0.759 185 N CB -0.581 37.873 38.487 -0.054 0.000 0.906 185 N HN 0.644 nan 8.380 nan 0.000 0.541 186 A N 0.088 122.890 122.820 -0.031 0.000 2.520 186 A HA 0.281 4.629 4.320 0.047 0.000 0.235 186 A C 0.729 178.244 177.584 -0.114 0.000 1.065 186 A CA -0.005 52.015 52.037 -0.028 0.000 0.764 186 A CB 0.300 19.314 19.000 0.023 0.000 1.002 186 A HN 0.432 nan 8.150 nan 0.000 0.502 187 I N 2.223 122.676 120.570 -0.195 0.000 2.416 187 I HA 0.032 4.230 4.170 0.047 0.000 0.288 187 I C 0.841 176.852 176.117 -0.178 0.000 1.051 187 I CA 0.048 61.132 61.300 -0.360 0.000 1.375 187 I CB 0.770 38.220 38.000 -0.916 0.000 1.407 187 I HN 0.628 nan 8.210 nan 0.000 0.516 188 L N 5.810 126.951 121.223 -0.136 0.000 2.416 188 L HA 0.365 4.733 4.340 0.047 0.000 0.216 188 L C 1.087 178.103 176.870 0.244 0.000 1.098 188 L CA 0.214 55.054 54.840 0.001 0.000 0.840 188 L CB -0.340 41.462 42.059 -0.428 0.000 0.981 188 L HN 0.894 nan 8.230 nan 0.000 0.462 189 G N -0.161 108.737 108.800 0.162 0.000 2.368 189 G HA2 0.209 4.197 3.960 0.047 0.000 0.269 189 G HA3 0.209 4.197 3.960 0.047 0.000 0.269 189 G C -1.775 173.238 174.900 0.187 0.000 1.291 189 G CA -0.753 44.511 45.100 0.274 0.000 0.903 189 G HN -0.196 nan 8.290 nan 0.000 0.483 190 I N 0.760 121.440 120.570 0.184 0.000 2.509 190 I HA 0.375 4.573 4.170 0.047 0.000 0.293 190 I C -0.104 176.086 176.117 0.121 0.000 1.020 190 I CA -0.823 60.559 61.300 0.137 0.000 1.088 190 I CB 1.345 39.412 38.000 0.111 0.000 1.267 190 I HN 0.685 nan 8.210 nan 0.000 0.430 191 H N 4.962 124.048 119.070 0.027 0.000 2.848 191 H HA 0.286 4.852 4.556 0.015 0.000 0.317 191 H C 0.635 175.962 175.328 -0.001 0.000 1.046 191 H CA 0.301 56.354 56.048 0.008 0.000 1.470 191 H CB 1.059 30.820 29.762 -0.001 0.000 1.483 191 H HN 0.397 nan 8.280 nan 0.000 0.548 192 V N 1.596 121.212 119.914 -0.497 0.000 3.371 192 V HA 0.645 4.793 4.120 0.047 0.000 0.246 192 V C 0.550 176.283 176.094 -0.603 0.000 1.303 192 V CA 0.498 62.595 62.300 -0.338 0.000 1.156 192 V CB -0.258 31.445 31.823 -0.200 0.000 0.929 192 V HN 0.783 nan 8.190 nan 0.000 0.459 193 A N -0.616 121.675 122.820 -0.882 0.000 2.606 193 A HA 0.924 5.273 4.320 0.047 0.000 0.293 193 A C -0.327 177.035 177.584 -0.371 0.000 1.082 193 A CA -0.078 51.534 52.037 -0.709 0.000 0.685 193 A CB 1.447 19.765 19.000 -1.137 0.000 1.284 193 A HN 1.315 nan 8.150 nan 0.000 0.408 194 G N -1.087 107.657 108.800 -0.093 0.000 2.682 194 G HA2 0.673 4.661 3.960 0.047 0.000 0.300 194 G HA3 0.673 4.661 3.960 0.047 0.000 0.300 194 G C -0.108 174.820 174.900 0.046 0.000 1.391 194 G CA 0.354 45.492 45.100 0.064 0.000 0.990 194 G HN 1.611 nan 8.290 nan 0.000 0.501 195 G N 0.041 108.871 108.800 0.050 0.000 3.009 195 G HA2 0.158 4.146 3.960 0.047 0.000 0.183 195 G HA3 0.158 4.146 3.960 0.047 0.000 0.183 195 G C 0.841 175.766 174.900 0.042 0.000 1.613 195 G CA 0.212 45.343 45.100 0.050 0.000 0.910 195 G HN 0.534 nan 8.290 nan 0.000 0.785 196 N N 0.174 118.896 118.700 0.037 0.000 2.006 196 N HA -0.051 4.717 4.740 0.047 0.000 0.196 196 N C 0.576 176.103 175.510 0.028 0.000 1.057 196 N CA 1.653 54.720 53.050 0.029 0.000 0.853 196 N CB -0.065 38.438 38.487 0.026 0.000 1.051 196 N HN 0.261 nan 8.380 nan 0.000 0.423 197 S N -0.625 115.093 115.700 0.031 0.000 2.952 197 S HA 0.272 4.770 4.470 0.047 0.000 0.238 197 S C -1.077 173.543 174.600 0.034 0.000 0.780 197 S CA -0.349 57.868 58.200 0.028 0.000 1.150 197 S CB 0.771 63.983 63.200 0.021 0.000 1.320 197 S HN 0.114 nan 8.310 nan 0.000 0.540 198 I N 2.335 122.930 120.570 0.042 0.000 2.465 198 I HA 0.501 4.699 4.170 0.047 0.000 0.291 198 I C -0.586 175.570 176.117 0.064 0.000 1.014 198 I CA -0.603 60.726 61.300 0.049 0.000 1.093 198 I CB 1.691 39.718 38.000 0.046 0.000 1.267 198 I HN 0.127 nan 8.210 nan 0.000 0.431 199 L N 6.311 127.584 121.223 0.085 0.000 2.307 199 L HA 0.606 4.975 4.340 0.047 0.000 0.284 199 L C -0.444 176.488 176.870 0.103 0.000 1.023 199 L CA -0.844 54.085 54.840 0.149 0.000 0.810 199 L CB 1.931 44.103 42.059 0.188 0.000 1.231 199 L HN 0.194 nan 8.230 nan 0.000 0.423 200 V N 2.349 122.266 119.914 0.005 0.000 2.495 200 V HA 0.831 4.979 4.120 0.047 0.000 0.298 200 V C -0.008 176.029 176.094 -0.094 0.000 1.031 200 V CA -0.463 61.817 62.300 -0.034 0.000 0.871 200 V CB 1.569 33.330 31.823 -0.104 0.000 0.988 200 V HN 0.871 nan 8.190 nan 0.000 0.432 201 A N 4.019 126.881 122.820 0.070 0.000 2.475 201 A HA 0.735 5.083 4.320 0.047 0.000 0.301 201 A C -0.670 177.023 177.584 0.183 0.000 1.059 201 A CA -0.824 51.278 52.037 0.109 0.000 0.710 201 A CB 1.714 20.831 19.000 0.194 0.000 1.288 201 A HN 0.702 nan 8.150 nan 0.000 0.408 202 K N 1.543 122.024 120.400 0.135 0.000 2.205 202 K HA 0.387 4.736 4.320 0.047 0.000 0.279 202 K C -0.648 176.074 176.600 0.202 0.000 1.027 202 K CA -0.561 55.795 56.287 0.116 0.000 0.932 202 K CB 0.702 33.239 32.500 0.062 0.000 1.032 202 K HN 0.673 nan 8.250 nan 0.000 0.466 203 L N 4.856 126.144 121.223 0.109 0.000 2.455 203 L HA 0.164 4.533 4.340 0.047 0.000 0.272 203 L C -1.241 175.698 176.870 0.115 0.000 1.174 203 L CA 0.309 55.252 54.840 0.170 0.000 0.869 203 L CB 0.974 42.947 42.059 -0.143 0.000 1.130 203 L HN 0.297 nan 8.230 nan 0.000 0.474 204 V N 4.752 124.779 119.914 0.189 0.000 2.482 204 V HA 0.490 4.638 4.120 0.047 0.000 0.295 204 V C 0.171 176.312 176.094 0.078 0.000 1.026 204 V CA -0.115 62.209 62.300 0.040 0.000 0.856 204 V CB 1.678 33.544 31.823 0.073 0.000 1.001 204 V HN 0.993 nan 8.190 nan 0.000 0.424 205 T N 0.904 115.395 114.554 -0.105 0.000 2.923 205 T HA 0.346 4.724 4.350 0.047 0.000 0.281 205 T C 0.784 175.380 174.700 -0.173 0.000 0.995 205 T CA -0.428 61.649 62.100 -0.038 0.000 0.985 205 T CB 1.771 70.619 68.868 -0.033 0.000 1.114 205 T HN 0.482 nan 8.240 nan 0.000 0.548 206 Q N -0.412 119.405 119.800 0.029 0.000 2.226 206 Q HA -0.116 4.253 4.340 0.047 0.000 0.204 206 Q C 1.694 177.693 176.000 -0.002 0.000 0.975 206 Q CA 1.405 57.273 55.803 0.109 0.000 0.866 206 Q CB -0.077 28.747 28.738 0.145 0.000 0.915 206 Q HN 0.714 nan 8.270 nan 0.000 0.440 207 E N -0.297 119.855 120.200 -0.080 0.000 2.347 207 E HA -0.100 4.278 4.350 0.047 0.000 0.196 207 E C 1.214 177.703 176.600 -0.185 0.000 1.008 207 E CA 0.729 57.071 56.400 -0.096 0.000 0.852 207 E CB 0.074 29.730 29.700 -0.073 0.000 0.783 207 E HN 0.328 nan 8.360 nan 0.000 0.505 208 M N -0.715 118.665 119.600 -0.367 0.000 2.659 208 M HA 0.051 4.560 4.480 0.047 0.000 0.243 208 M C 0.150 176.170 176.300 -0.467 0.000 1.111 208 M CA 0.534 55.567 55.300 -0.445 0.000 1.070 208 M CB 0.312 32.570 32.600 -0.569 0.000 1.525 208 M HN 0.035 nan 8.290 nan 0.000 0.517 209 F N -0.566 119.255 119.950 -0.214 0.000 2.693 209 F HA 0.104 4.644 4.527 0.022 0.000 0.303 209 F C 1.755 177.412 175.800 -0.239 0.000 1.097 209 F CA -0.067 57.773 58.000 -0.267 0.000 1.330 209 F CB -0.551 38.285 39.000 -0.275 0.000 1.067 209 F HN 0.159 nan 8.300 nan 0.000 0.565 210 Q N 0.228 120.005 119.800 -0.039 0.000 2.046 210 Q HA -0.146 4.222 4.340 0.047 0.000 0.200 210 Q C 1.602 177.545 176.000 -0.095 0.000 0.975 210 Q CA 1.566 57.335 55.803 -0.058 0.000 0.836 210 Q CB -0.658 28.050 28.738 -0.051 0.000 0.896 210 Q HN 0.190 nan 8.270 nan 0.000 0.428 211 N N 1.184 119.812 118.700 -0.119 0.000 2.519 211 N HA -0.106 4.663 4.740 0.047 0.000 0.186 211 N C 1.754 177.144 175.510 -0.201 0.000 1.062 211 N CA 1.311 54.286 53.050 -0.125 0.000 0.910 211 N CB -0.204 38.219 38.487 -0.106 0.000 0.958 211 N HN 0.592 nan 8.380 nan 0.000 0.445 212 I N -2.163 118.197 120.570 -0.349 0.000 2.761 212 I HA 0.003 4.201 4.170 0.047 0.000 0.261 212 I C 0.705 176.677 176.117 -0.243 0.000 1.198 212 I CA 1.279 62.215 61.300 -0.607 0.000 1.482 212 I CB -0.036 37.186 38.000 -1.297 0.000 1.100 212 I HN -0.235 nan 8.210 nan 0.000 0.445 213 D N 1.832 122.152 120.400 -0.133 0.000 2.339 213 D HA 0.097 4.766 4.640 0.047 0.000 0.217 213 D C 0.252 176.556 176.300 0.005 0.000 1.050 213 D CA 0.285 54.264 54.000 -0.035 0.000 0.856 213 D CB 0.294 41.070 40.800 -0.040 0.000 0.922 213 D HN 0.487 nan 8.370 nan 0.000 0.518 214 K N 1.352 121.751 120.400 -0.001 0.000 2.270 214 K HA 0.128 4.476 4.320 0.047 0.000 0.276 214 K C 0.362 176.994 176.600 0.053 0.000 1.023 214 K CA -0.370 55.928 56.287 0.018 0.000 0.955 214 K CB 1.291 33.794 32.500 0.006 0.000 0.975 214 K HN -0.215 nan 8.250 nan 0.000 0.471 215 K N 4.454 124.882 120.400 0.046 0.000 2.349 215 K HA 0.117 4.465 4.320 0.047 0.000 0.289 215 K C -0.152 176.481 176.600 0.055 0.000 1.064 215 K CA -0.020 56.300 56.287 0.055 0.000 0.947 215 K CB -0.201 32.322 32.500 0.039 0.000 1.007 215 K HN 0.557 nan 8.250 nan 0.000 0.478 216 I N 0.000 120.614 120.570 0.073 0.000 2.984 216 I HA 0.000 4.198 4.170 0.047 0.000 0.288 216 I CA 0.000 61.339 61.300 0.065 0.000 1.566 216 I CB 0.000 38.027 38.000 0.044 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494