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 2wzp_1_E DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cTASRRTGSN WCMGWFRQLA GKEPELVVAL DATA SEQUENCE NFDYDMTYYA DSVKGRFTVS RDSGKNTVYL QMNSLKPEDT AIYYcAARSG DATA SEQUENCE GFSSNRELYD GWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.149 176.094 0.092 0.000 1.182 2 V CA 0.000 62.352 62.300 0.086 0.000 1.235 2 V CB 0.000 31.906 31.823 0.139 0.000 1.184 3 Q N 2.764 122.607 119.800 0.072 0.000 2.347 3 Q HA 0.739 5.079 4.340 -0.000 0.000 0.262 3 Q C -1.067 174.972 176.000 0.065 0.000 0.980 3 Q CA -0.129 55.715 55.803 0.068 0.000 0.867 3 Q CB 1.671 30.441 28.738 0.052 0.000 1.242 3 Q HN 0.700 nan 8.270 nan 0.000 0.453 4 L N 3.173 124.435 121.223 0.065 0.000 2.275 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 4 L C -0.024 176.870 176.870 0.040 0.000 1.046 4 L CA -0.466 54.399 54.840 0.042 0.000 0.805 4 L CB 1.234 43.300 42.059 0.012 0.000 1.193 4 L HN 0.472 nan 8.230 nan 0.000 0.426 5 Q N 3.280 123.102 119.800 0.036 0.000 2.503 5 Q HA 0.211 4.551 4.340 -0.000 0.000 0.227 5 Q C -0.682 175.347 176.000 0.049 0.000 1.109 5 Q CA -0.167 55.662 55.803 0.042 0.000 0.922 5 Q CB 0.955 29.718 28.738 0.042 0.000 1.249 5 Q HN 0.475 nan 8.270 nan 0.000 0.530 6 E N 1.158 121.390 120.200 0.053 0.000 2.316 6 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 6 E C -0.773 175.871 176.600 0.073 0.000 1.029 6 E CA -0.017 56.428 56.400 0.075 0.000 0.871 6 E CB 1.149 30.889 29.700 0.067 0.000 1.022 6 E HN 0.248 nan 8.360 nan 0.000 0.418 7 S N 1.999 117.754 115.700 0.093 0.000 2.549 7 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 7 S C -0.560 174.079 174.600 0.066 0.000 1.109 7 S CA 0.262 58.506 58.200 0.074 0.000 0.905 7 S CB 1.426 64.675 63.200 0.082 0.000 1.081 7 S HN 0.857 nan 8.310 nan 0.000 0.477 8 G N 1.453 110.274 108.800 0.036 0.000 2.755 8 G HA2 0.403 4.363 3.960 -0.000 0.000 0.686 8 G HA3 0.403 4.363 3.960 -0.000 0.000 0.686 8 G C 0.289 175.178 174.900 -0.019 0.000 1.427 8 G CA -0.166 44.938 45.100 0.007 0.000 0.873 8 G HN 2.004 nan 8.290 nan 0.000 0.580 9 G N -1.140 107.636 108.800 -0.038 0.000 2.491 9 G HA2 0.789 4.749 3.960 -0.000 0.000 0.183 9 G HA3 0.789 4.749 3.960 -0.000 0.000 0.183 9 G C 0.831 175.707 174.900 -0.039 0.000 1.221 9 G CA 1.357 46.428 45.100 -0.049 0.000 0.996 9 G HN 3.113 nan 8.290 nan 0.000 0.474 10 G N -1.061 107.726 108.800 -0.022 0.000 2.358 10 G HA2 0.436 4.396 3.960 -0.000 0.000 0.198 10 G HA3 0.436 4.396 3.960 -0.000 0.000 0.198 10 G C -1.080 173.813 174.900 -0.011 0.000 1.220 10 G CA 0.342 45.432 45.100 -0.016 0.000 1.187 10 G HN 1.943 nan 8.290 nan 0.000 0.544 11 L N -0.612 120.602 121.223 -0.015 0.000 2.422 11 L HA 0.892 5.232 4.340 -0.000 0.000 0.264 11 L C -0.875 175.983 176.870 -0.020 0.000 0.984 11 L CA -0.976 53.858 54.840 -0.010 0.000 0.819 11 L CB 2.098 44.155 42.059 -0.004 0.000 1.330 11 L HN 1.148 nan 8.230 nan 0.000 0.410 12 V N 3.438 123.340 119.914 -0.020 0.000 3.049 12 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 12 V C -0.945 175.138 176.094 -0.018 0.000 1.148 12 V CA -0.474 61.810 62.300 -0.027 0.000 0.990 12 V CB 2.591 34.386 31.823 -0.046 0.000 1.039 12 V HN 0.844 nan 8.190 nan 0.000 0.430 13 Q N 3.376 123.165 119.800 -0.019 0.000 2.296 13 Q HA 0.526 4.866 4.340 -0.000 0.000 0.263 13 Q C 0.853 176.844 176.000 -0.014 0.000 1.026 13 Q CA 0.563 56.358 55.803 -0.013 0.000 0.912 13 Q CB 1.198 29.928 28.738 -0.013 0.000 1.198 13 Q HN 1.343 nan 8.270 nan 0.000 0.407 14 A N 2.902 125.719 122.820 -0.006 0.000 2.774 14 A HA -0.157 4.163 4.320 -0.000 0.000 0.290 14 A C 0.736 178.316 177.584 -0.007 0.000 1.484 14 A CA 0.831 52.866 52.037 -0.003 0.000 0.863 14 A CB -2.203 16.794 19.000 -0.005 0.000 0.989 14 A HN 1.420 nan 8.150 nan 0.000 0.554 15 G N -4.058 104.734 108.800 -0.013 0.000 2.555 15 G HA2 0.608 4.568 3.960 -0.000 0.000 0.686 15 G HA3 0.608 4.568 3.960 -0.000 0.000 0.686 15 G C 0.235 175.104 174.900 -0.052 0.000 1.275 15 G CA 0.709 45.793 45.100 -0.028 0.000 0.871 15 G HN 2.841 nan 8.290 nan 0.000 0.603 16 G N -1.310 107.440 108.800 -0.084 0.000 2.373 16 G HA2 0.434 4.394 3.960 -0.000 0.000 0.634 16 G HA3 0.434 4.394 3.960 -0.000 0.000 0.634 16 G C 0.169 174.991 174.900 -0.131 0.000 1.267 16 G CA 0.425 45.466 45.100 -0.099 0.000 1.008 16 G HN 2.091 nan 8.290 nan 0.000 0.497 17 S N -0.344 115.285 115.700 -0.119 0.000 2.546 17 S HA 0.487 4.957 4.470 -0.000 0.000 0.290 17 S C 0.292 174.823 174.600 -0.115 0.000 1.290 17 S CA 0.400 58.523 58.200 -0.127 0.000 1.069 17 S CB -0.162 62.976 63.200 -0.104 0.000 0.846 17 S HN 0.670 nan 8.310 nan 0.000 0.495 18 L N 2.850 123.991 121.223 -0.136 0.000 2.466 18 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 18 L C -0.092 176.701 176.870 -0.129 0.000 0.973 18 L CA -0.915 53.854 54.840 -0.119 0.000 0.826 18 L CB 1.634 43.616 42.059 -0.129 0.000 1.372 18 L HN 0.374 nan 8.230 nan 0.000 0.409 19 R N 2.013 122.459 120.500 -0.091 0.000 2.390 19 R HA 0.623 4.963 4.340 -0.000 0.000 0.291 19 R C -1.217 175.037 176.300 -0.077 0.000 1.070 19 R CA -0.420 55.637 56.100 -0.072 0.000 1.014 19 R CB 1.206 31.486 30.300 -0.033 0.000 1.007 19 R HN 0.493 nan 8.270 nan 0.000 0.466 20 L N 1.684 122.867 121.223 -0.067 0.000 2.482 20 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 20 L C -1.229 175.698 176.870 0.095 0.000 0.967 20 L CA -0.091 54.693 54.840 -0.092 0.000 0.851 20 L CB 2.028 43.871 42.059 -0.361 0.000 1.242 20 L HN 0.576 nan 8.230 nan 0.000 0.404 21 S N 2.622 118.436 115.700 0.191 0.000 2.546 21 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 21 S C -1.729 173.017 174.600 0.244 0.000 1.121 21 S CA -0.575 57.773 58.200 0.246 0.000 0.887 21 S CB 2.097 65.444 63.200 0.244 0.000 1.094 21 S HN 0.662 nan 8.310 nan 0.000 0.474 22 c N 2.632 121.320 118.600 0.146 0.000 2.642 22 c HA 0.771 5.341 4.570 -0.000 0.000 0.344 22 c C -0.838 173.231 174.090 -0.035 0.000 1.110 22 c CA -0.055 56.309 56.329 0.058 0.000 1.298 22 c CB 0.432 42.926 42.510 -0.026 0.000 1.827 22 c HN 0.902 nan 8.230 nan 0.000 0.467 23 T N 4.560 119.111 114.554 -0.005 0.000 2.824 23 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 23 T C -0.162 174.557 174.700 0.031 0.000 0.993 23 T CA -0.195 61.912 62.100 0.012 0.000 0.967 23 T CB 1.571 70.453 68.868 0.023 0.000 0.960 23 T HN 1.066 nan 8.240 nan 0.000 0.441 24 A N 1.893 124.750 122.820 0.062 0.000 2.301 24 A HA 0.598 4.918 4.320 -0.000 0.000 0.312 24 A C 1.456 179.070 177.584 0.050 0.000 1.182 24 A CA -0.486 51.609 52.037 0.097 0.000 0.826 24 A CB 0.489 19.639 19.000 0.250 0.000 1.134 24 A HN 0.921 nan 8.150 nan 0.000 0.501 25 S N 2.165 117.887 115.700 0.035 0.000 2.382 25 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 25 S C 0.870 175.443 174.600 -0.044 0.000 1.027 25 S CA 1.173 59.375 58.200 0.003 0.000 0.991 25 S CB -0.338 62.868 63.200 0.011 0.000 0.823 25 S HN 0.990 nan 8.310 nan 0.000 0.469 26 R N -0.726 119.725 120.500 -0.083 0.000 2.752 26 R HA 0.679 5.019 4.340 -0.000 0.000 0.271 26 R C -1.509 174.523 176.300 -0.447 0.000 1.026 26 R CA -1.203 54.776 56.100 -0.202 0.000 0.901 26 R CB 1.007 31.215 30.300 -0.153 0.000 1.243 26 R HN 0.001 nan 8.270 nan 0.000 0.463 27 R N 0.178 120.270 120.500 -0.680 0.000 2.294 27 R HA 0.212 4.552 4.340 -0.000 0.000 0.319 27 R C 0.534 176.390 176.300 -0.739 0.000 0.984 27 R CA 0.043 55.367 56.100 -1.294 0.000 0.861 27 R CB 1.388 31.050 30.300 -1.062 0.000 1.104 27 R HN 0.898 nan 8.270 nan 0.000 0.451 28 T N -0.311 113.876 114.554 -0.612 0.000 3.088 28 T HA 0.311 4.661 4.350 -0.000 0.000 0.259 28 T C 0.922 175.574 174.700 -0.080 0.000 1.122 28 T CA 0.416 62.434 62.100 -0.137 0.000 1.095 28 T CB 0.308 69.231 68.868 0.093 0.000 0.930 28 T HN 0.668 nan 8.240 nan 0.000 0.508 29 G N 1.134 109.872 108.800 -0.104 0.000 2.368 29 G HA2 0.362 4.322 3.960 -0.000 0.000 0.269 29 G HA3 0.362 4.322 3.960 -0.000 0.000 0.269 29 G C -0.688 174.235 174.900 0.038 0.000 1.291 29 G CA -0.384 44.696 45.100 -0.035 0.000 0.903 29 G HN 0.754 nan 8.290 nan 0.000 0.483 30 S N -0.925 114.809 115.700 0.056 0.000 2.600 30 S HA 0.402 4.872 4.470 -0.000 0.000 0.265 30 S C 0.644 175.325 174.600 0.134 0.000 1.325 30 S CA 0.932 59.188 58.200 0.094 0.000 1.002 30 S CB 0.694 63.934 63.200 0.067 0.000 0.921 30 S HN 1.634 nan 8.310 nan 0.000 0.554 31 N N 0.049 118.845 118.700 0.160 0.000 2.725 31 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 31 N C -0.892 174.683 175.510 0.110 0.000 1.031 31 N CA 0.948 54.060 53.050 0.104 0.000 0.720 31 N CB -1.176 37.295 38.487 -0.026 0.000 0.930 31 N HN 0.717 nan 8.380 nan 0.000 0.543 32 W N 1.284 122.580 121.300 -0.006 0.000 2.446 32 W HA 0.364 5.024 4.660 0.000 0.000 0.316 32 W C -0.393 176.130 176.519 0.007 0.000 1.376 32 W CA -0.495 56.814 57.345 -0.060 0.000 1.300 32 W CB 0.220 29.597 29.460 -0.139 0.000 1.351 32 W HN 0.143 nan 8.180 nan 0.000 0.530 33 C N 7.601 126.524 119.300 -0.628 0.000 2.529 33 C HA 0.671 5.131 4.460 -0.000 0.000 0.329 33 C C 0.176 174.730 174.990 -0.727 0.000 1.194 33 C CA -0.605 58.160 59.018 -0.422 0.000 1.779 33 C CB 1.638 29.310 27.740 -0.113 0.000 2.322 33 C HN 0.659 nan 8.230 nan 0.000 0.500 34 M N 2.077 121.497 119.600 -0.300 0.000 2.238 34 M HA 0.553 5.033 4.480 -0.000 0.000 0.278 34 M C -0.102 176.050 176.300 -0.246 0.000 1.040 34 M CA 0.161 55.265 55.300 -0.326 0.000 0.969 34 M CB 2.072 34.532 32.600 -0.232 0.000 1.694 34 M HN 1.015 nan 8.290 nan 0.000 0.472 35 G N 2.429 110.984 108.800 -0.408 0.000 2.706 35 G HA2 0.689 4.649 3.960 -0.000 0.000 0.307 35 G HA3 0.689 4.649 3.960 -0.000 0.000 0.307 35 G C -2.469 172.053 174.900 -0.631 0.000 1.307 35 G CA -0.452 44.408 45.100 -0.400 0.000 0.790 35 G HN 0.640 nan 8.290 nan 0.000 0.503 36 W N -0.472 120.773 121.300 -0.091 0.000 2.844 36 W HA 0.675 5.335 4.660 -0.000 0.000 0.340 36 W C -1.639 174.831 176.519 -0.080 0.000 1.093 36 W CA -0.766 56.553 57.345 -0.043 0.000 1.212 36 W CB 2.422 31.901 29.460 0.032 0.000 1.422 36 W HN 0.260 nan 8.180 nan 0.000 0.515 37 F N 0.892 120.941 119.950 0.166 0.000 2.507 37 F HA 0.604 5.131 4.527 -0.000 0.000 0.325 37 F C 0.695 176.644 175.800 0.250 0.000 1.116 37 F CA -0.617 57.468 58.000 0.141 0.000 0.930 37 F CB 1.235 40.238 39.000 0.005 0.000 1.146 37 F HN 0.339 nan 8.300 nan 0.000 0.447 38 R N 3.339 124.061 120.500 0.369 0.000 2.387 38 R HA 0.510 4.850 4.340 -0.000 0.000 0.314 38 R C -0.863 175.528 176.300 0.152 0.000 0.958 38 R CA -0.852 55.313 56.100 0.108 0.000 0.846 38 R CB 1.409 31.610 30.300 -0.165 0.000 1.147 38 R HN 0.760 nan 8.270 nan 0.000 0.447 39 Q N 2.003 121.892 119.800 0.149 0.000 2.267 39 Q HA 0.493 4.833 4.340 -0.000 0.000 0.255 39 Q C -1.072 174.959 176.000 0.052 0.000 0.923 39 Q CA -0.383 55.494 55.803 0.124 0.000 0.925 39 Q CB 1.163 29.987 28.738 0.143 0.000 1.195 39 Q HN 0.680 nan 8.270 nan 0.000 0.417 40 L N 2.492 123.743 121.223 0.046 0.000 2.317 40 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 40 L C -0.727 176.157 176.870 0.024 0.000 1.024 40 L CA -0.556 54.299 54.840 0.024 0.000 0.810 40 L CB 1.780 43.855 42.059 0.026 0.000 1.240 40 L HN 0.721 nan 8.230 nan 0.000 0.427 41 A N 2.423 125.254 122.820 0.018 0.000 2.253 41 A HA 0.613 4.933 4.320 -0.000 0.000 0.316 41 A C 0.776 178.368 177.584 0.013 0.000 1.327 41 A CA 0.397 52.444 52.037 0.017 0.000 0.917 41 A CB 0.505 19.515 19.000 0.017 0.000 1.162 41 A HN 1.060 nan 8.150 nan 0.000 0.535 42 G N 0.290 109.097 108.800 0.013 0.000 2.195 42 G HA2 0.260 4.220 3.960 -0.000 0.000 0.224 42 G HA3 0.260 4.220 3.960 -0.000 0.000 0.224 42 G C 0.381 175.288 174.900 0.013 0.000 0.990 42 G CA 0.814 45.921 45.100 0.011 0.000 0.639 42 G HN 1.652 nan 8.290 nan 0.000 0.514 43 K N -0.743 119.667 120.400 0.016 0.000 1.961 43 K HA 0.916 5.236 4.320 -0.000 0.000 0.247 43 K C -0.487 176.129 176.600 0.026 0.000 0.976 43 K CA -0.072 56.227 56.287 0.020 0.000 0.828 43 K CB 0.675 33.188 32.500 0.021 0.000 1.585 43 K HN 0.298 nan 8.250 nan 0.000 0.537 44 E N 1.031 121.253 120.200 0.037 0.000 2.320 44 E HA 0.487 4.837 4.350 -0.000 0.000 0.264 44 E C -2.550 174.096 176.600 0.075 0.000 0.923 44 E CA -2.024 54.404 56.400 0.045 0.000 0.796 44 E CB 1.784 31.509 29.700 0.041 0.000 1.262 44 E HN 0.505 nan 8.360 nan 0.000 0.428 45 P HA 0.055 nan 4.420 nan 0.000 0.267 45 P C -0.459 176.997 177.300 0.260 0.000 1.209 45 P CA 0.304 63.505 63.100 0.168 0.000 0.763 45 P CB 0.788 32.562 31.700 0.122 0.000 0.816 46 E N 2.910 123.279 120.200 0.282 0.000 2.207 46 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 46 E C -0.076 176.599 176.600 0.125 0.000 0.927 46 E CA -0.986 55.544 56.400 0.217 0.000 0.799 46 E CB 1.692 31.459 29.700 0.112 0.000 1.172 46 E HN 0.368 nan 8.360 nan 0.000 0.404 47 L N 2.025 123.191 121.223 -0.094 0.000 2.356 47 L HA 0.189 4.529 4.340 -0.000 0.000 0.282 47 L C 1.082 177.875 176.870 -0.129 0.000 1.132 47 L CA -0.003 54.521 54.840 -0.527 0.000 0.923 47 L CB -0.629 41.205 42.059 -0.375 0.000 1.278 47 L HN 0.339 nan 8.230 nan 0.000 0.436 48 V N 4.745 124.587 119.914 -0.121 0.000 2.231 48 V HA -0.007 4.113 4.120 -0.000 0.000 0.240 48 V C 1.033 177.094 176.094 -0.055 0.000 1.039 48 V CA 1.638 63.927 62.300 -0.018 0.000 0.998 48 V CB 1.084 32.971 31.823 0.107 0.000 0.639 48 V HN 0.679 nan 8.190 nan 0.000 0.451 49 V N -1.903 118.021 119.914 0.016 0.000 2.962 49 V HA 0.993 5.113 4.120 -0.000 0.000 0.313 49 V C -0.630 175.451 176.094 -0.022 0.000 1.099 49 V CA -0.191 62.087 62.300 -0.035 0.000 0.971 49 V CB 1.215 33.101 31.823 0.105 0.000 1.028 49 V HN 0.984 nan 8.190 nan 0.000 0.430 50 A N 3.368 126.103 122.820 -0.142 0.000 2.605 50 A HA 0.890 5.210 4.320 -0.000 0.000 0.294 50 A C -1.743 175.839 177.584 -0.004 0.000 1.062 50 A CA -0.450 51.552 52.037 -0.059 0.000 0.682 50 A CB 1.843 20.807 19.000 -0.059 0.000 1.278 50 A HN 2.208 nan 8.150 nan 0.000 0.410 51 L N 0.883 122.240 121.223 0.223 0.000 2.470 51 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 51 L C -0.908 176.170 176.870 0.347 0.000 0.964 51 L CA -0.232 54.765 54.840 0.263 0.000 0.839 51 L CB 1.845 43.952 42.059 0.079 0.000 1.276 51 L HN 0.708 nan 8.230 nan 0.000 0.403 52 N N 3.518 122.407 118.700 0.314 0.000 2.415 52 N HA 0.242 4.982 4.740 -0.000 0.000 0.246 52 N C 0.404 176.085 175.510 0.285 0.000 1.078 52 N CA -0.138 53.017 53.050 0.174 0.000 0.942 52 N CB 0.427 38.895 38.487 -0.033 0.000 1.140 52 N HN 0.604 nan 8.380 nan 0.000 0.501 53 F N 1.255 121.278 119.950 0.123 0.000 2.134 53 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 53 F C 1.839 177.736 175.800 0.161 0.000 1.097 53 F CA 1.141 59.247 58.000 0.176 0.000 1.264 53 F CB -0.027 39.155 39.000 0.303 0.000 1.001 53 F HN 0.524 nan 8.300 nan 0.000 0.479 54 D N -1.983 118.641 120.400 0.373 0.000 2.219 54 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 54 D C 1.574 177.920 176.300 0.077 0.000 0.970 54 D CA 1.302 55.432 54.000 0.217 0.000 0.851 54 D CB -0.322 40.618 40.800 0.234 0.000 0.943 54 D HN 0.327 nan 8.370 nan 0.000 0.488 55 Y N -0.192 120.150 120.300 0.071 0.000 2.445 55 Y HA 0.088 4.638 4.550 -0.000 0.000 0.247 55 Y C 0.266 176.196 175.900 0.050 0.000 1.129 55 Y CA -0.327 57.799 58.100 0.044 0.000 1.251 55 Y CB 0.648 39.117 38.460 0.015 0.000 1.176 55 Y HN -0.228 nan 8.280 nan 0.000 0.522 56 D N 0.385 120.887 120.400 0.170 0.000 2.751 56 D HA -0.242 4.398 4.640 -0.000 0.000 0.233 56 D C -0.572 175.808 176.300 0.134 0.000 1.149 56 D CA 0.744 54.803 54.000 0.099 0.000 0.682 56 D CB -1.048 39.785 40.800 0.055 0.000 1.068 56 D HN 0.198 nan 8.370 nan 0.000 0.429 57 M N 0.401 120.116 119.600 0.192 0.000 2.294 57 M HA 0.387 4.867 4.480 -0.000 0.000 0.335 57 M C 0.179 176.650 176.300 0.286 0.000 1.079 57 M CA -0.260 55.175 55.300 0.225 0.000 0.982 57 M CB 1.919 34.661 32.600 0.237 0.000 1.651 57 M HN 0.143 nan 8.290 nan 0.000 0.437 58 T N 0.683 115.348 114.554 0.185 0.000 2.925 58 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 58 T C -1.263 173.363 174.700 -0.124 0.000 1.021 58 T CA -0.618 61.479 62.100 -0.005 0.000 1.042 58 T CB 1.310 70.100 68.868 -0.129 0.000 1.037 58 T HN 0.580 nan 8.240 nan 0.000 0.481 59 Y N 1.490 121.397 120.300 -0.655 0.000 2.391 59 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 59 Y C -2.164 173.321 175.900 -0.691 0.000 0.965 59 Y CA -1.639 56.035 58.100 -0.710 0.000 1.067 59 Y CB 1.489 39.204 38.460 -1.241 0.000 1.199 59 Y HN 0.758 nan 8.280 nan 0.000 0.450 60 Y N 4.106 123.802 120.300 -1.005 0.000 2.406 60 Y HA 0.722 5.272 4.550 -0.000 0.000 0.340 60 Y C 0.073 175.338 175.900 -1.059 0.000 0.975 60 Y CA -1.062 56.555 58.100 -0.805 0.000 1.056 60 Y CB 1.858 40.088 38.460 -0.383 0.000 1.210 60 Y HN 0.851 nan 8.280 nan 0.000 0.448 61 A N 2.326 124.765 122.820 -0.634 0.000 2.425 61 A HA 0.129 4.449 4.320 -0.000 0.000 0.249 61 A C 1.134 178.585 177.584 -0.222 0.000 1.084 61 A CA -0.131 51.692 52.037 -0.356 0.000 0.781 61 A CB 0.163 19.073 19.000 -0.150 0.000 1.019 61 A HN 0.927 nan 8.150 nan 0.000 0.490 62 D N 2.278 122.597 120.400 -0.135 0.000 2.191 62 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 62 D C 1.527 177.759 176.300 -0.114 0.000 1.003 62 D CA 1.865 55.805 54.000 -0.100 0.000 0.867 62 D CB -0.524 40.246 40.800 -0.050 0.000 0.926 62 D HN 0.452 nan 8.370 nan 0.000 0.450 63 S N 0.072 115.700 115.700 -0.121 0.000 2.419 63 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 63 S C 2.157 176.628 174.600 -0.214 0.000 1.016 63 S CA 1.261 59.382 58.200 -0.133 0.000 0.974 63 S CB -0.065 63.069 63.200 -0.111 0.000 0.786 63 S HN 0.508 nan 8.310 nan 0.000 0.492 64 V N -2.090 117.640 119.914 -0.306 0.000 3.528 64 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 64 V C 0.118 176.042 176.094 -0.283 0.000 1.404 64 V CA -0.509 61.506 62.300 -0.476 0.000 1.065 64 V CB -0.443 30.751 31.823 -1.048 0.000 0.904 64 V HN 0.083 nan 8.190 nan 0.000 0.435 65 K N 1.935 122.202 120.400 -0.221 0.000 2.511 65 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 65 K C 1.378 177.861 176.600 -0.195 0.000 1.008 65 K CA 1.087 57.236 56.287 -0.229 0.000 1.050 65 K CB 0.285 32.687 32.500 -0.164 0.000 0.889 65 K HN 0.726 nan 8.250 nan 0.000 0.484 66 G N 2.779 111.427 108.800 -0.255 0.000 2.189 66 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 66 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 66 G C 0.850 175.685 174.900 -0.109 0.000 0.975 66 G CA 0.652 45.646 45.100 -0.175 0.000 0.644 66 G HN 0.711 nan 8.290 nan 0.000 0.537 67 R N -1.304 119.164 120.500 -0.054 0.000 2.167 67 R HA 0.349 4.689 4.340 -0.000 0.000 0.195 67 R C 0.631 177.021 176.300 0.150 0.000 1.027 67 R CA 0.101 56.246 56.100 0.075 0.000 1.114 67 R CB 0.353 30.763 30.300 0.184 0.000 1.075 67 R HN 0.351 nan 8.270 nan 0.000 0.538 68 F N 1.448 121.287 119.950 -0.185 0.000 2.404 68 F HA 0.310 4.837 4.527 -0.000 0.000 0.339 68 F C 0.032 175.743 175.800 -0.149 0.000 1.105 68 F CA -0.503 57.413 58.000 -0.141 0.000 1.087 68 F CB 2.056 41.005 39.000 -0.084 0.000 1.143 68 F HN -0.227 nan 8.300 nan 0.000 0.491 69 T N 3.019 117.629 114.554 0.094 0.000 2.881 69 T HA 0.272 4.622 4.350 -0.000 0.000 0.291 69 T C -1.007 173.828 174.700 0.225 0.000 0.990 69 T CA -0.522 61.667 62.100 0.148 0.000 0.976 69 T CB 1.716 70.595 68.868 0.019 0.000 0.970 69 T HN 0.339 nan 8.240 nan 0.000 0.438 70 V N 4.509 124.645 119.914 0.371 0.000 2.407 70 V HA 0.755 4.875 4.120 -0.000 0.000 0.278 70 V C -0.162 176.055 176.094 0.205 0.000 1.037 70 V CA -0.143 62.317 62.300 0.267 0.000 0.900 70 V CB 1.077 33.037 31.823 0.228 0.000 0.983 70 V HN 1.071 nan 8.190 nan 0.000 0.459 71 S N 5.046 120.876 115.700 0.216 0.000 2.568 71 S HA 0.972 5.442 4.470 -0.000 0.000 0.293 71 S C -0.330 174.389 174.600 0.199 0.000 1.089 71 S CA -0.563 57.748 58.200 0.185 0.000 0.945 71 S CB 1.923 65.235 63.200 0.187 0.000 1.077 71 S HN 1.303 nan 8.310 nan 0.000 0.485 72 R N 0.553 121.108 120.500 0.093 0.000 2.637 72 R HA 0.701 5.041 4.340 -0.000 0.000 0.291 72 R C -0.948 175.436 176.300 0.138 0.000 0.963 72 R CA -0.831 55.279 56.100 0.016 0.000 0.901 72 R CB 0.147 30.253 30.300 -0.324 0.000 1.160 72 R HN 0.857 nan 8.270 nan 0.000 0.457 73 D N 0.530 121.046 120.400 0.193 0.000 2.390 73 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 73 D C 0.763 177.153 176.300 0.150 0.000 1.144 73 D CA 0.754 54.902 54.000 0.247 0.000 0.880 73 D CB 1.322 42.275 40.800 0.254 0.000 1.182 73 D HN 0.473 nan 8.370 nan 0.000 0.451 74 S N 2.066 117.837 115.700 0.118 0.000 2.359 74 S HA -0.094 4.375 4.470 -0.000 0.000 0.224 74 S C 1.665 176.325 174.600 0.099 0.000 1.035 74 S CA 1.212 59.462 58.200 0.085 0.000 1.018 74 S CB 0.018 63.257 63.200 0.064 0.000 0.876 74 S HN 0.666 nan 8.310 nan 0.000 0.448 75 G N -0.411 108.450 108.800 0.102 0.000 3.735 75 G HA2 0.328 4.288 3.960 -0.000 0.000 0.283 75 G HA3 0.328 4.288 3.960 -0.000 0.000 0.283 75 G C 0.612 175.571 174.900 0.099 0.000 1.007 75 G CA -0.345 44.811 45.100 0.093 0.000 0.821 75 G HN 0.323 nan 8.290 nan 0.000 0.505 76 K N 0.007 120.483 120.400 0.127 0.000 2.438 76 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 76 K C 0.650 177.327 176.600 0.129 0.000 1.081 76 K CA -0.382 55.973 56.287 0.112 0.000 1.053 76 K CB 0.569 33.131 32.500 0.103 0.000 0.908 76 K HN 0.064 nan 8.250 nan 0.000 0.556 77 N N 1.708 120.538 118.700 0.217 0.000 2.738 77 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 77 N C -1.715 173.923 175.510 0.213 0.000 1.047 77 N CA 0.994 54.209 53.050 0.275 0.000 0.707 77 N CB -0.982 37.562 38.487 0.094 0.000 0.937 77 N HN 0.074 nan 8.380 nan 0.000 0.545 78 T N -0.375 114.294 114.554 0.191 0.000 2.861 78 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 78 T C -0.309 174.330 174.700 -0.101 0.000 1.003 78 T CA -0.539 61.550 62.100 -0.019 0.000 0.977 78 T CB 2.207 71.003 68.868 -0.120 0.000 0.996 78 T HN -0.034 nan 8.240 nan 0.000 0.448 79 V N 3.709 123.523 119.914 -0.166 0.000 2.495 79 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 79 V C -1.340 174.747 176.094 -0.012 0.000 1.031 79 V CA -0.880 61.385 62.300 -0.058 0.000 0.871 79 V CB 1.206 33.050 31.823 0.035 0.000 0.988 79 V HN 0.817 nan 8.190 nan 0.000 0.432 80 Y N 4.425 124.933 120.300 0.347 0.000 2.409 80 Y HA 0.737 5.287 4.550 -0.000 0.000 0.339 80 Y C -0.308 175.673 175.900 0.135 0.000 1.033 80 Y CA -1.057 57.188 58.100 0.242 0.000 1.094 80 Y CB 1.827 40.345 38.460 0.096 0.000 1.210 80 Y HN 0.479 nan 8.280 nan 0.000 0.456 81 L N 3.068 124.262 121.223 -0.049 0.000 2.343 81 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 81 L C -1.001 175.685 176.870 -0.306 0.000 0.996 81 L CA -0.767 53.874 54.840 -0.332 0.000 0.831 81 L CB 1.575 43.038 42.059 -0.994 0.000 1.232 81 L HN 0.679 nan 8.230 nan 0.000 0.413 82 Q N 5.546 125.217 119.800 -0.215 0.000 2.430 82 Q HA 0.496 4.836 4.340 -0.000 0.000 0.245 82 Q C -0.828 174.939 176.000 -0.388 0.000 1.021 82 Q CA -0.429 55.226 55.803 -0.247 0.000 0.867 82 Q CB 0.860 29.511 28.738 -0.144 0.000 1.210 82 Q HN 0.580 nan 8.270 nan 0.000 0.487 83 M N 1.840 121.078 119.600 -0.602 0.000 2.080 83 M HA 0.491 4.971 4.480 -0.000 0.000 0.350 83 M C -1.539 174.413 176.300 -0.581 0.000 1.143 83 M CA -0.206 54.480 55.300 -1.024 0.000 1.064 83 M CB -0.056 31.493 32.600 -1.752 0.000 1.429 83 M HN 0.342 nan 8.290 nan 0.000 0.418 84 N N 1.381 119.862 118.700 -0.364 0.000 2.404 84 N HA 0.600 5.340 4.740 -0.000 0.000 0.297 84 N C -0.309 175.158 175.510 -0.073 0.000 1.163 84 N CA -0.034 52.909 53.050 -0.178 0.000 0.864 84 N CB 1.418 39.830 38.487 -0.126 0.000 1.247 84 N HN 0.803 nan 8.380 nan 0.000 0.510 85 S N -0.387 115.288 115.700 -0.042 0.000 3.706 85 S HA -0.178 4.292 4.470 -0.000 0.000 0.363 85 S C -0.149 174.481 174.600 0.050 0.000 0.999 85 S CA -0.038 58.163 58.200 0.002 0.000 1.143 85 S CB -1.775 61.428 63.200 0.005 0.000 0.902 85 S HN 0.478 nan 8.310 nan 0.000 0.476 86 L N 1.429 122.676 121.223 0.040 0.000 2.513 86 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 86 L C 0.721 177.634 176.870 0.072 0.000 1.187 86 L CA 1.067 55.962 54.840 0.091 0.000 0.895 86 L CB 0.602 42.684 42.059 0.039 0.000 1.147 86 L HN 0.753 nan 8.230 nan 0.000 0.483 87 K N 6.377 126.831 120.400 0.090 0.000 2.123 87 K HA 0.413 4.733 4.320 -0.000 0.000 0.259 87 K C -2.009 174.626 176.600 0.058 0.000 0.960 87 K CA -1.313 55.007 56.287 0.056 0.000 0.872 87 K CB 1.573 34.098 32.500 0.042 0.000 1.079 87 K HN 0.108 nan 8.250 nan 0.000 0.440 88 P HA -0.181 nan 4.420 nan 0.000 0.222 88 P C 0.195 177.518 177.300 0.038 0.000 1.142 88 P CA 1.194 64.315 63.100 0.036 0.000 0.788 88 P CB 0.201 31.915 31.700 0.023 0.000 0.767 89 E N -0.426 119.795 120.200 0.036 0.000 2.150 89 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 89 E C 0.642 177.268 176.600 0.044 0.000 0.985 89 E CA 0.807 57.225 56.400 0.029 0.000 0.814 89 E CB -0.257 29.454 29.700 0.018 0.000 0.752 89 E HN 0.311 nan 8.360 nan 0.000 0.466 90 D N 0.474 120.925 120.400 0.084 0.000 2.332 90 D HA -0.026 4.614 4.640 -0.000 0.000 0.244 90 D C -0.303 176.095 176.300 0.164 0.000 1.136 90 D CA 0.395 54.492 54.000 0.163 0.000 0.884 90 D CB 0.015 40.978 40.800 0.271 0.000 0.906 90 D HN -0.062 nan 8.370 nan 0.000 0.520 91 T N 1.315 115.914 114.554 0.074 0.000 2.738 91 T HA 0.522 4.872 4.350 -0.000 0.000 0.293 91 T C 0.239 174.922 174.700 -0.028 0.000 0.913 91 T CA -0.210 61.916 62.100 0.044 0.000 1.103 91 T CB 0.755 69.642 68.868 0.031 0.000 0.880 91 T HN 0.201 nan 8.240 nan 0.000 0.526 92 A N 3.714 126.479 122.820 -0.091 0.000 2.544 92 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 92 A C -1.311 176.123 177.584 -0.250 0.000 1.055 92 A CA -0.911 50.994 52.037 -0.220 0.000 0.651 92 A CB 0.881 19.641 19.000 -0.401 0.000 1.296 92 A HN 0.699 nan 8.150 nan 0.000 0.431 93 I N 1.266 121.725 120.570 -0.186 0.000 2.325 93 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 93 I C -1.199 174.806 176.117 -0.188 0.000 1.019 93 I CA -0.135 61.076 61.300 -0.148 0.000 1.302 93 I CB 0.650 38.569 38.000 -0.135 0.000 1.401 93 I HN 0.565 nan 8.210 nan 0.000 0.485 94 Y N 6.028 126.307 120.300 -0.035 0.000 2.385 94 Y HA 0.326 4.876 4.550 -0.000 0.000 0.341 94 Y C -0.462 175.472 175.900 0.056 0.000 0.965 94 Y CA -0.556 57.600 58.100 0.093 0.000 1.180 94 Y CB 0.482 38.982 38.460 0.067 0.000 1.139 94 Y HN 0.364 nan 8.280 nan 0.000 0.502 95 Y N 2.217 122.619 120.300 0.170 0.000 2.350 95 Y HA 0.243 4.793 4.550 -0.000 0.000 0.340 95 Y C 0.605 176.333 175.900 -0.286 0.000 1.006 95 Y CA -0.680 57.333 58.100 -0.144 0.000 1.166 95 Y CB 0.716 38.910 38.460 -0.442 0.000 1.168 95 Y HN 0.632 nan 8.280 nan 0.000 0.502 96 c N 4.278 122.774 118.600 -0.174 0.000 2.653 96 c HA 0.720 5.290 4.570 -0.000 0.000 0.421 96 c C 0.367 174.117 174.090 -0.567 0.000 1.334 96 c CA -0.412 55.603 56.329 -0.524 0.000 1.885 96 c CB -1.701 40.552 42.510 -0.429 0.000 2.645 96 c HN 0.861 nan 8.230 nan 0.000 0.601 97 A N 4.584 127.086 122.820 -0.529 0.000 2.414 97 A HA 0.936 5.256 4.320 -0.000 0.000 0.306 97 A C -0.673 176.827 177.584 -0.139 0.000 1.054 97 A CA -0.001 51.854 52.037 -0.303 0.000 0.724 97 A CB 1.433 20.209 19.000 -0.373 0.000 1.267 97 A HN 2.001 nan 8.150 nan 0.000 0.418 98 A N 1.735 124.593 122.820 0.063 0.000 2.486 98 A HA 0.931 5.251 4.320 -0.000 0.000 0.300 98 A C -0.412 177.139 177.584 -0.056 0.000 1.048 98 A CA -0.453 51.477 52.037 -0.178 0.000 0.696 98 A CB 1.297 20.110 19.000 -0.311 0.000 1.278 98 A HN 1.726 nan 8.150 nan 0.000 0.405 99 R N -0.203 120.071 120.500 -0.375 0.000 2.733 99 R HA 0.749 5.089 4.340 -0.000 0.000 0.272 99 R C -1.298 174.940 176.300 -0.104 0.000 1.029 99 R CA -0.374 55.615 56.100 -0.184 0.000 0.888 99 R CB 1.165 31.229 30.300 -0.394 0.000 1.251 99 R HN 0.814 nan 8.270 nan 0.000 0.464 100 S N -0.392 115.359 115.700 0.085 0.000 2.456 100 S HA 0.622 5.092 4.470 -0.000 0.000 0.316 100 S C 0.411 174.998 174.600 -0.021 0.000 1.089 100 S CA 0.461 58.740 58.200 0.131 0.000 1.101 100 S CB 0.919 64.225 63.200 0.178 0.000 0.995 100 S HN 1.244 nan 8.310 nan 0.000 0.468 101 G N 2.646 111.413 108.800 -0.056 0.000 2.200 101 G HA2 0.352 4.312 3.960 -0.000 0.000 0.145 101 G HA3 0.352 4.312 3.960 -0.000 0.000 0.145 101 G C 0.965 175.761 174.900 -0.173 0.000 1.021 101 G CA 0.182 45.221 45.100 -0.102 0.000 0.720 101 G HN 1.946 nan 8.290 nan 0.000 0.494 102 G N -0.743 107.915 108.800 -0.236 0.000 2.587 102 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 102 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 102 G C -0.065 174.646 174.900 -0.316 0.000 1.327 102 G CA -0.314 44.543 45.100 -0.405 0.000 0.898 102 G HN 1.116 nan 8.290 nan 0.000 0.551 103 F N 0.787 120.664 119.950 -0.122 0.000 2.399 103 F HA 0.634 5.161 4.527 -0.000 0.000 0.342 103 F C 1.021 176.769 175.800 -0.086 0.000 1.106 103 F CA 0.339 58.276 58.000 -0.105 0.000 1.196 103 F CB 1.820 40.695 39.000 -0.208 0.000 1.163 103 F HN 0.557 nan 8.300 nan 0.000 0.547 104 S N 0.070 115.914 115.700 0.240 0.000 2.537 104 S HA 0.263 4.732 4.470 -0.000 0.000 0.270 104 S C 0.404 175.250 174.600 0.410 0.000 1.142 104 S CA -0.364 57.965 58.200 0.214 0.000 0.870 104 S CB 1.498 64.752 63.200 0.090 0.000 1.112 104 S HN 0.699 nan 8.310 nan 0.000 0.466 105 S N 2.816 118.680 115.700 0.274 0.000 2.414 105 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 105 S C 0.748 175.571 174.600 0.372 0.000 1.022 105 S CA 0.368 58.758 58.200 0.318 0.000 0.958 105 S CB -0.511 62.788 63.200 0.165 0.000 0.797 105 S HN 0.660 nan 8.310 nan 0.000 0.493 106 N N 2.901 121.753 118.700 0.253 0.000 2.431 106 N HA 0.052 4.792 4.740 -0.000 0.000 0.265 106 N C 1.164 176.763 175.510 0.148 0.000 1.184 106 N CA -0.223 52.906 53.050 0.131 0.000 0.943 106 N CB 0.676 39.204 38.487 0.069 0.000 1.080 106 N HN 0.588 nan 8.380 nan 0.000 0.477 107 R N 3.178 123.594 120.500 -0.141 0.000 2.189 107 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 107 R C 0.669 176.819 176.300 -0.250 0.000 1.092 107 R CA 1.180 57.026 56.100 -0.422 0.000 0.989 107 R CB -0.018 29.743 30.300 -0.899 0.000 0.876 107 R HN 0.565 nan 8.270 nan 0.000 0.457 108 E N 0.753 120.860 120.200 -0.156 0.000 2.358 108 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 108 E C 1.696 178.281 176.600 -0.025 0.000 1.010 108 E CA 0.496 56.824 56.400 -0.120 0.000 0.856 108 E CB 0.132 29.761 29.700 -0.118 0.000 0.795 108 E HN 0.437 nan 8.360 nan 0.000 0.504 109 L N -0.011 121.232 121.223 0.034 0.000 2.509 109 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 109 L C 0.221 177.048 176.870 -0.070 0.000 1.123 109 L CA 0.034 54.856 54.840 -0.029 0.000 0.856 109 L CB 0.025 42.039 42.059 -0.075 0.000 0.985 109 L HN 0.039 nan 8.230 nan 0.000 0.456 110 Y N 0.574 120.903 120.300 0.048 0.000 2.436 110 Y HA -0.065 4.485 4.550 -0.000 0.000 0.336 110 Y C 1.490 177.452 175.900 0.104 0.000 1.049 110 Y CA 0.034 58.203 58.100 0.114 0.000 1.294 110 Y CB 0.280 38.892 38.460 0.253 0.000 1.179 110 Y HN -0.001 nan 8.280 nan 0.000 0.520 111 D N 2.417 122.923 120.400 0.178 0.000 2.219 111 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 111 D C 0.626 177.047 176.300 0.201 0.000 0.970 111 D CA 0.710 54.806 54.000 0.160 0.000 0.851 111 D CB 0.403 41.295 40.800 0.154 0.000 0.943 111 D HN 0.743 nan 8.370 nan 0.000 0.488 112 G N -0.087 108.866 108.800 0.255 0.000 2.544 112 G HA2 0.359 4.319 3.960 -0.000 0.000 0.313 112 G HA3 0.359 4.319 3.960 -0.000 0.000 0.313 112 G C -1.645 173.434 174.900 0.298 0.000 1.316 112 G CA -0.517 44.725 45.100 0.237 0.000 0.944 112 G HN 0.049 nan 8.290 nan 0.000 0.489 113 W N 3.297 124.633 121.300 0.060 0.000 2.781 113 W HA 0.586 5.246 4.660 -0.000 0.000 0.333 113 W C -0.031 176.536 176.519 0.080 0.000 1.047 113 W CA -0.877 56.495 57.345 0.044 0.000 1.236 113 W CB 2.176 31.635 29.460 -0.001 0.000 1.394 113 W HN 0.791 nan 8.180 nan 0.000 0.466 114 G N 2.167 110.860 108.800 -0.178 0.000 2.547 114 G HA2 0.123 4.083 3.960 -0.000 0.000 0.291 114 G HA3 0.123 4.083 3.960 -0.000 0.000 0.291 114 G C 0.242 175.245 174.900 0.171 0.000 1.211 114 G CA -0.221 44.868 45.100 -0.018 0.000 0.950 114 G HN 0.662 nan 8.290 nan 0.000 0.504 115 Q N -0.647 119.242 119.800 0.149 0.000 2.378 115 Q HA 0.255 4.595 4.340 -0.000 0.000 0.205 115 Q C 1.240 177.249 176.000 0.015 0.000 0.954 115 Q CA 0.719 56.634 55.803 0.186 0.000 0.901 115 Q CB 0.145 28.947 28.738 0.107 0.000 0.981 115 Q HN 1.019 nan 8.270 nan 0.000 0.483 116 G N 0.300 108.969 108.800 -0.218 0.000 2.663 116 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 116 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 116 G C -0.760 173.971 174.900 -0.282 0.000 1.246 116 G CA -0.335 44.374 45.100 -0.652 0.000 0.795 116 G HN 0.034 nan 8.290 nan 0.000 0.627 117 T N -0.058 114.377 114.554 -0.200 0.000 2.890 117 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 117 T C -0.001 174.683 174.700 -0.027 0.000 0.993 117 T CA -0.115 61.947 62.100 -0.063 0.000 0.979 117 T CB 1.363 70.231 68.868 0.001 0.000 0.967 117 T HN 0.992 nan 8.240 nan 0.000 0.441 118 Q N 3.691 123.472 119.800 -0.032 0.000 2.297 118 Q HA 0.475 4.815 4.340 -0.000 0.000 0.267 118 Q C -1.168 174.855 176.000 0.037 0.000 1.006 118 Q CA 0.011 55.812 55.803 -0.003 0.000 0.896 118 Q CB 0.591 29.323 28.738 -0.010 0.000 1.186 118 Q HN 0.525 nan 8.270 nan 0.000 0.392 119 V N 4.646 124.612 119.914 0.087 0.000 2.443 119 V HA 0.474 4.594 4.120 -0.000 0.000 0.293 119 V C -0.669 175.479 176.094 0.090 0.000 1.021 119 V CA -0.724 61.644 62.300 0.112 0.000 0.848 119 V CB 1.910 33.877 31.823 0.240 0.000 0.998 119 V HN 0.887 nan 8.190 nan 0.000 0.424 120 T N 4.071 118.655 114.554 0.050 0.000 2.812 120 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 120 T C -0.220 174.499 174.700 0.033 0.000 0.990 120 T CA -0.487 61.636 62.100 0.039 0.000 0.960 120 T CB 1.711 70.592 68.868 0.022 0.000 0.948 120 T HN 0.344 nan 8.240 nan 0.000 0.438 121 V N 3.481 123.419 119.914 0.040 0.000 2.498 121 V HA 0.522 4.642 4.120 -0.000 0.000 0.279 121 V C 0.579 176.684 176.094 0.019 0.000 1.048 121 V CA -0.804 61.515 62.300 0.031 0.000 0.967 121 V CB 0.993 32.843 31.823 0.045 0.000 0.988 121 V HN 1.038 nan 8.190 nan 0.000 0.473 122 S N 2.865 118.572 115.700 0.010 0.000 2.456 122 S HA 0.699 5.169 4.470 -0.000 0.000 0.316 122 S C -0.098 174.505 174.600 0.005 0.000 1.089 122 S CA -0.477 57.727 58.200 0.007 0.000 1.101 122 S CB 1.496 64.697 63.200 0.002 0.000 0.995 122 S HN 0.969 nan 8.310 nan 0.000 0.468 123 S N 0.000 115.704 115.700 0.006 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.203 58.200 0.005 0.000 1.107 123 S CB 0.000 63.204 63.200 0.006 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517