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 2bem_1_A DATA FIRST_RESID 28 DATA SEQUENCE HGYVESPASR AYQcKLQLNT QcGSVQYEPQ SVEGLKGFPQ AGPADGHIAS DATA SEQUENCE ADKSTFFELD QQTPTRWNKL NLKTGPNSFT WKLTARHSTT SWRYFITKPN DATA SEQUENCE WDASQPLTRA SFDLTPFcQF NDGGAIPAAQ VTHQcNIPAD RSGSHVILAV DATA SEQUENCE WDIADTANAF YQAIDVNLSK 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.335 175.328 0.012 0.000 0.993 28 H CA 0.000 55.864 56.048 -0.306 0.000 1.023 28 H CB 0.000 29.823 29.762 0.102 0.000 1.292 29 G N 0.815 109.736 108.800 0.201 0.000 2.328 29 G HA2 0.464 4.417 3.960 -0.012 0.000 0.295 29 G HA3 0.464 4.417 3.960 -0.012 0.000 0.295 29 G C -2.228 172.949 174.900 0.461 0.000 1.413 29 G CA -0.614 44.636 45.100 0.250 0.000 0.817 29 G HN 0.622 nan 8.290 nan 0.000 0.546 30 Y N -2.256 118.196 120.300 0.254 0.000 2.625 30 Y HA 0.751 5.295 4.550 -0.010 0.000 0.338 30 Y C -0.615 175.061 175.900 -0.374 0.000 1.123 30 Y CA -1.702 56.379 58.100 -0.032 0.000 1.046 30 Y CB 1.229 39.651 38.460 -0.064 0.000 1.299 30 Y HN 0.492 nan 8.280 nan 0.000 0.464 31 V N 2.439 122.061 119.914 -0.487 0.000 2.427 31 V HA 0.100 4.212 4.120 -0.012 0.000 0.268 31 V C 0.925 176.954 176.094 -0.107 0.000 1.046 31 V CA 0.108 62.067 62.300 -0.568 0.000 0.970 31 V CB 0.923 32.407 31.823 -0.565 0.000 1.001 31 V HN 1.045 nan 8.190 nan 0.000 0.476 32 E N 3.462 123.568 120.200 -0.157 0.000 2.230 32 E HA 0.004 4.347 4.350 -0.012 0.000 0.192 32 E C 0.708 177.368 176.600 0.100 0.000 0.987 32 E CA 0.537 56.903 56.400 -0.058 0.000 0.841 32 E CB 0.432 30.009 29.700 -0.206 0.000 0.783 32 E HN 0.608 nan 8.360 nan 0.000 0.481 33 S N 1.049 116.744 115.700 -0.008 0.000 2.689 33 S HA 0.311 4.774 4.470 -0.012 0.000 0.274 33 S C -2.866 171.671 174.600 -0.105 0.000 1.176 33 S CA -1.504 56.681 58.200 -0.024 0.000 1.014 33 S CB 1.606 64.776 63.200 -0.050 0.000 1.071 33 S HN -0.033 nan 8.310 nan 0.000 0.478 34 P HA 0.243 nan 4.420 nan 0.000 0.271 34 P C -0.331 177.003 177.300 0.057 0.000 1.220 34 P CA -0.173 62.907 63.100 -0.032 0.000 0.768 34 P CB 0.525 32.201 31.700 -0.040 0.000 0.848 35 A N 3.925 126.804 122.820 0.099 0.000 2.548 35 A HA 0.256 4.569 4.320 -0.012 0.000 0.247 35 A C 1.103 178.764 177.584 0.127 0.000 1.067 35 A CA 0.087 52.246 52.037 0.203 0.000 0.757 35 A CB -0.708 18.381 19.000 0.149 0.000 0.996 35 A HN 0.657 nan 8.150 nan 0.000 0.504 36 S N 2.670 118.453 115.700 0.138 0.000 2.617 36 S HA 0.188 4.651 4.470 -0.012 0.000 0.259 36 S C 1.327 175.920 174.600 -0.010 0.000 1.301 36 S CA 0.209 58.434 58.200 0.043 0.000 0.984 36 S CB 0.596 63.799 63.200 0.005 0.000 0.954 36 S HN 0.831 nan 8.310 nan 0.000 0.572 37 R N 0.389 120.830 120.500 -0.099 0.000 2.083 37 R HA -0.123 4.210 4.340 -0.012 0.000 0.237 37 R C 2.410 178.584 176.300 -0.211 0.000 1.137 37 R CA 1.552 57.517 56.100 -0.224 0.000 0.951 37 R CB -1.176 28.834 30.300 -0.484 0.000 0.851 37 R HN 0.841 nan 8.270 nan 0.000 0.434 38 A N 0.078 122.791 122.820 -0.179 0.000 1.902 38 A HA -0.227 4.086 4.320 -0.012 0.000 0.217 38 A C 2.027 179.530 177.584 -0.136 0.000 1.181 38 A CA 1.392 53.324 52.037 -0.176 0.000 0.623 38 A CB -0.872 18.061 19.000 -0.111 0.000 0.818 38 A HN 0.616 nan 8.150 nan 0.000 0.443 39 Y N 0.553 120.699 120.300 -0.256 0.000 2.263 39 Y HA -0.133 4.411 4.550 -0.011 0.000 0.292 39 Y C 2.410 178.177 175.900 -0.220 0.000 1.130 39 Y CA 1.809 59.701 58.100 -0.347 0.000 1.179 39 Y CB -0.575 37.688 38.460 -0.328 0.000 0.998 39 Y HN 0.452 nan 8.280 nan 0.000 0.532 40 Q N -1.347 118.330 119.800 -0.205 0.000 2.170 40 Q HA -0.215 4.118 4.340 -0.012 0.000 0.203 40 Q C 2.438 178.324 176.000 -0.189 0.000 0.976 40 Q CA 1.522 57.184 55.803 -0.233 0.000 0.858 40 Q CB -0.409 28.268 28.738 -0.102 0.000 0.907 40 Q HN 0.497 nan 8.270 nan 0.000 0.433 41 c N 0.955 119.459 118.600 -0.159 0.000 2.432 41 c HA -0.116 4.447 4.570 -0.012 0.000 0.277 41 c C 2.636 176.589 174.090 -0.228 0.000 1.249 41 c CA 0.648 56.883 56.329 -0.157 0.000 1.725 41 c CB -0.697 41.709 42.510 -0.174 0.000 2.028 41 c HN 0.453 nan 8.230 nan 0.000 0.477 42 K N 1.007 121.255 120.400 -0.254 0.000 2.097 42 K HA -0.082 4.231 4.320 -0.012 0.000 0.206 42 K C 1.695 178.151 176.600 -0.239 0.000 1.049 42 K CA 1.536 57.675 56.287 -0.247 0.000 0.933 42 K CB -0.480 31.917 32.500 -0.173 0.000 0.717 42 K HN 0.510 nan 8.250 nan 0.000 0.442 43 L N 0.719 121.748 121.223 -0.323 0.000 2.551 43 L HA -0.027 4.306 4.340 -0.012 0.000 0.228 43 L C 0.601 177.362 176.870 -0.182 0.000 1.153 43 L CA 0.534 55.200 54.840 -0.290 0.000 0.851 43 L CB -0.282 41.523 42.059 -0.423 0.000 0.959 43 L HN 0.308 nan 8.230 nan 0.000 0.451 44 Q N -1.647 118.056 119.800 -0.162 0.000 2.493 44 Q HA -0.234 4.099 4.340 -0.012 0.000 0.260 44 Q C 1.060 177.010 176.000 -0.084 0.000 0.905 44 Q CA 0.348 56.085 55.803 -0.109 0.000 1.140 44 Q CB -1.740 26.947 28.738 -0.084 0.000 1.435 44 Q HN 0.507 nan 8.270 nan 0.000 0.581 45 L N -0.739 120.428 121.223 -0.093 0.000 2.249 45 L HA 0.073 4.406 4.340 -0.012 0.000 0.207 45 L C 1.014 177.875 176.870 -0.015 0.000 1.090 45 L CA 0.451 55.256 54.840 -0.058 0.000 0.802 45 L CB -0.030 41.984 42.059 -0.074 0.000 0.947 45 L HN 0.195 nan 8.230 nan 0.000 0.453 46 N N 0.170 118.873 118.700 0.004 0.000 2.495 46 N HA 0.263 4.996 4.740 -0.012 0.000 0.280 46 N C -0.139 175.387 175.510 0.026 0.000 1.168 46 N CA 0.056 53.157 53.050 0.085 0.000 0.978 46 N CB 1.419 40.047 38.487 0.235 0.000 1.191 46 N HN 0.006 nan 8.380 nan 0.000 0.497 47 T N -2.341 112.217 114.554 0.006 0.000 2.932 47 T HA 0.323 4.666 4.350 -0.012 0.000 0.289 47 T C -0.166 174.498 174.700 -0.060 0.000 1.039 47 T CA -0.706 61.367 62.100 -0.044 0.000 1.024 47 T CB 1.312 70.134 68.868 -0.075 0.000 1.090 47 T HN 0.494 nan 8.240 nan 0.000 0.496 48 Q N -0.324 119.444 119.800 -0.054 0.000 2.439 48 Q HA -0.201 4.132 4.340 -0.012 0.000 0.325 48 Q C 0.558 176.530 176.000 -0.046 0.000 1.372 48 Q CA 0.320 56.090 55.803 -0.055 0.000 0.909 48 Q CB -2.174 26.515 28.738 -0.081 0.000 1.167 48 Q HN 0.817 nan 8.270 nan 0.000 0.418 49 c N -0.983 117.601 118.600 -0.028 0.000 2.563 49 c HA 0.279 4.842 4.570 -0.012 0.000 0.268 49 c C 1.737 175.763 174.090 -0.105 0.000 1.365 49 c CA 0.345 56.659 56.329 -0.025 0.000 1.754 49 c CB -1.053 41.422 42.510 -0.058 0.000 1.932 49 c HN 1.030 nan 8.230 nan 0.000 0.536 50 G N 1.102 109.862 108.800 -0.066 0.000 2.569 50 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.259 50 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.259 50 G C 0.986 175.912 174.900 0.044 0.000 1.263 50 G CA 0.232 45.330 45.100 -0.004 0.000 0.928 50 G HN 0.308 nan 8.290 nan 0.000 0.572 51 S N -0.869 114.913 115.700 0.137 0.000 2.387 51 S HA -0.134 4.328 4.470 -0.012 0.000 0.230 51 S C 2.453 177.103 174.600 0.083 0.000 1.035 51 S CA 1.940 60.302 58.200 0.269 0.000 1.014 51 S CB -0.410 63.027 63.200 0.396 0.000 0.836 51 S HN 1.460 nan 8.310 nan 0.000 0.466 52 V N 3.066 122.773 119.914 -0.345 0.000 2.720 52 V HA -0.224 3.889 4.120 -0.012 0.000 0.256 52 V C 2.466 178.335 176.094 -0.375 0.000 1.082 52 V CA 2.099 63.981 62.300 -0.697 0.000 1.101 52 V CB -0.745 30.399 31.823 -1.133 0.000 0.693 52 V HN 0.726 nan 8.190 nan 0.000 0.479 53 Q N -1.348 118.212 119.800 -0.400 0.000 2.364 53 Q HA -0.212 4.121 4.340 -0.012 0.000 0.209 53 Q C 1.388 177.076 176.000 -0.520 0.000 0.977 53 Q CA 1.999 57.500 55.803 -0.503 0.000 0.885 53 Q CB -0.469 27.875 28.738 -0.656 0.000 0.941 53 Q HN 0.745 nan 8.270 nan 0.000 0.464 54 Y N 1.500 121.790 120.300 -0.017 0.000 2.458 54 Y HA 0.223 4.766 4.550 -0.012 0.000 0.256 54 Y C -0.137 175.809 175.900 0.077 0.000 1.159 54 Y CA -0.072 58.050 58.100 0.036 0.000 1.261 54 Y CB 0.614 39.109 38.460 0.058 0.000 1.119 54 Y HN 0.350 nan 8.280 nan 0.000 0.524 55 E N -1.173 119.120 120.200 0.154 0.000 3.653 55 E HA 0.143 4.486 4.350 -0.012 0.000 0.275 55 E C -2.698 174.011 176.600 0.182 0.000 1.139 55 E CA -1.151 55.388 56.400 0.232 0.000 1.227 55 E CB 0.416 30.339 29.700 0.370 0.000 1.277 55 E HN -0.021 nan 8.360 nan 0.000 0.394 56 P HA -0.243 nan 4.420 nan 0.000 0.225 56 P C 1.196 178.636 177.300 0.234 0.000 1.148 56 P CA 1.105 64.200 63.100 -0.009 0.000 0.779 56 P CB 0.251 31.802 31.700 -0.248 0.000 0.780 57 Q N -0.338 119.696 119.800 0.389 0.000 2.444 57 Q HA 0.075 4.408 4.340 -0.012 0.000 0.206 57 Q C 0.531 176.856 176.000 0.541 0.000 0.948 57 Q CA 0.795 56.921 55.803 0.538 0.000 0.946 57 Q CB -0.519 28.522 28.738 0.506 0.000 1.027 57 Q HN 0.097 nan 8.270 nan 0.000 0.513 58 S N 0.693 116.743 115.700 0.582 0.000 2.624 58 S HA 0.254 4.717 4.470 -0.012 0.000 0.246 58 S C -0.114 174.829 174.600 0.572 0.000 1.072 58 S CA -0.466 58.096 58.200 0.603 0.000 1.045 58 S CB 0.778 64.318 63.200 0.567 0.000 0.851 58 S HN 0.127 nan 8.310 nan 0.000 0.480 59 V N 2.786 123.095 119.914 0.658 0.000 2.149 59 V HA 0.205 4.318 4.120 -0.012 0.000 0.245 59 V C 0.433 176.659 176.094 0.219 0.000 1.349 59 V CA 0.028 62.651 62.300 0.537 0.000 1.289 59 V CB -0.503 31.621 31.823 0.501 0.000 1.401 59 V HN 0.458 nan 8.190 nan 0.000 0.501 60 E N 2.190 122.323 120.200 -0.112 0.000 2.166 60 E HA 0.673 5.016 4.350 -0.012 0.000 0.275 60 E C 0.234 176.655 176.600 -0.297 0.000 0.941 60 E CA -0.200 55.856 56.400 -0.575 0.000 0.784 60 E CB 1.889 31.123 29.700 -0.777 0.000 1.115 60 E HN 0.599 nan 8.360 nan 0.000 0.399 61 G N 3.147 111.818 108.800 -0.214 0.000 2.911 61 G HA2 0.389 4.342 3.960 -0.012 0.000 0.299 61 G HA3 0.389 4.342 3.960 -0.012 0.000 0.299 61 G C -1.028 173.824 174.900 -0.080 0.000 1.283 61 G CA -0.813 44.216 45.100 -0.118 0.000 0.805 61 G HN 0.469 nan 8.290 nan 0.000 0.548 62 L N 1.041 122.239 121.223 -0.040 0.000 2.395 62 L HA 0.349 4.682 4.340 -0.012 0.000 0.269 62 L C 1.061 177.977 176.870 0.077 0.000 1.133 62 L CA -0.680 54.146 54.840 -0.024 0.000 0.812 62 L CB 1.327 43.366 42.059 -0.032 0.000 1.125 62 L HN 0.735 nan 8.230 nan 0.000 0.452 63 K N 0.520 120.930 120.400 0.016 0.000 2.488 63 K HA 0.579 4.891 4.320 -0.012 0.000 0.255 63 K C 0.715 177.366 176.600 0.085 0.000 1.036 63 K CA -0.002 56.312 56.287 0.045 0.000 0.990 63 K CB 0.556 33.019 32.500 -0.062 0.000 1.304 63 K HN 0.674 nan 8.250 nan 0.000 0.505 64 G N -0.450 108.403 108.800 0.089 0.000 2.157 64 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.239 64 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.239 64 G C -0.295 174.681 174.900 0.126 0.000 0.982 64 G CA 0.050 45.196 45.100 0.076 0.000 0.650 64 G HN 0.592 nan 8.290 nan 0.000 0.527 65 F N 2.730 122.719 119.950 0.065 0.000 2.553 65 F HA 0.490 5.010 4.527 -0.012 0.000 0.356 65 F C -0.194 175.624 175.800 0.030 0.000 1.142 65 F CA -0.899 57.130 58.000 0.048 0.000 1.322 65 F CB 1.069 40.154 39.000 0.142 0.000 1.126 65 F HN -0.040 nan 8.300 nan 0.000 0.599 66 P HA -0.028 nan 4.420 nan 0.000 0.245 66 P C 0.514 177.533 177.300 -0.467 0.000 1.203 66 P CA 0.723 63.075 63.100 -1.248 0.000 0.792 66 P CB 0.343 31.281 31.700 -1.270 0.000 0.997 67 Q N 0.463 120.119 119.800 -0.240 0.000 2.124 67 Q HA 0.039 4.371 4.340 -0.012 0.000 0.202 67 Q C 1.454 177.405 176.000 -0.081 0.000 0.977 67 Q CA 1.598 57.324 55.803 -0.128 0.000 0.850 67 Q CB -0.463 28.229 28.738 -0.076 0.000 0.901 67 Q HN 0.304 nan 8.270 nan 0.000 0.429 68 A N -1.679 121.112 122.820 -0.047 0.000 3.423 68 A HA 0.833 5.146 4.320 -0.012 0.000 0.226 68 A C 0.173 177.794 177.584 0.061 0.000 1.055 68 A CA -0.146 51.889 52.037 -0.003 0.000 0.786 68 A CB 0.358 19.360 19.000 0.002 0.000 1.400 68 A HN 0.400 nan 8.150 nan 0.000 0.673 69 G N -1.649 107.194 108.800 0.071 0.000 2.610 69 G HA2 0.146 4.099 3.960 -0.012 0.000 0.304 69 G HA3 0.146 4.099 3.960 -0.012 0.000 0.304 69 G C -3.080 171.833 174.900 0.021 0.000 1.309 69 G CA -0.372 44.797 45.100 0.115 0.000 0.906 69 G HN 0.852 nan 8.290 nan 0.000 0.521 70 P HA 0.458 nan 4.420 nan 0.000 0.266 70 P C 0.497 177.795 177.300 -0.003 0.000 1.195 70 P CA 0.735 63.749 63.100 -0.142 0.000 0.768 70 P CB 0.472 31.946 31.700 -0.376 0.000 0.838 71 A N 2.759 125.591 122.820 0.019 0.000 2.406 71 A HA 0.101 4.414 4.320 -0.012 0.000 0.243 71 A C 0.235 177.923 177.584 0.173 0.000 1.082 71 A CA -0.223 51.863 52.037 0.082 0.000 0.786 71 A CB -0.293 18.731 19.000 0.041 0.000 1.029 71 A HN 0.486 nan 8.150 nan 0.000 0.495 72 D N 0.233 120.729 120.400 0.161 0.000 2.525 72 D HA 0.350 4.983 4.640 -0.012 0.000 0.235 72 D C 1.380 177.792 176.300 0.185 0.000 1.137 72 D CA 2.120 56.219 54.000 0.166 0.000 0.868 72 D CB 0.533 41.410 40.800 0.130 0.000 1.180 72 D HN 1.134 nan 8.370 nan 0.000 0.465 73 G N 2.449 111.307 108.800 0.096 0.000 2.176 73 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.253 73 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.253 73 G C 0.599 175.281 174.900 -0.363 0.000 0.979 73 G CA 0.064 45.121 45.100 -0.071 0.000 0.641 73 G HN 0.692 nan 8.290 nan 0.000 0.530 74 H N -0.805 118.300 119.070 0.058 0.000 2.750 74 H HA 0.348 4.897 4.556 -0.012 0.000 0.252 74 H C 2.033 177.330 175.328 -0.051 0.000 1.176 74 H CA -0.016 56.049 56.048 0.028 0.000 0.987 74 H CB 0.295 30.064 29.762 0.012 0.000 1.810 74 H HN 0.401 nan 8.280 nan 0.000 0.630 75 I N 0.665 121.236 120.570 0.001 0.000 2.233 75 I HA -0.132 4.031 4.170 -0.012 0.000 0.243 75 I C 2.631 178.661 176.117 -0.144 0.000 1.093 75 I CA 1.173 62.378 61.300 -0.159 0.000 1.380 75 I CB -0.002 37.946 38.000 -0.087 0.000 1.067 75 I HN 0.178 nan 8.210 nan 0.000 0.413 76 A N 0.534 123.343 122.820 -0.019 0.000 2.019 76 A HA -0.184 4.129 4.320 -0.012 0.000 0.219 76 A C 2.336 179.948 177.584 0.046 0.000 1.164 76 A CA 2.012 54.049 52.037 -0.000 0.000 0.644 76 A CB -0.637 18.343 19.000 -0.034 0.000 0.805 76 A HN 0.528 nan 8.150 nan 0.000 0.449 77 S N -2.013 113.736 115.700 0.082 0.000 2.575 77 S HA 0.448 4.911 4.470 -0.012 0.000 0.215 77 S C 1.094 175.780 174.600 0.144 0.000 0.966 77 S CA 1.024 59.344 58.200 0.201 0.000 0.911 77 S CB -0.193 63.151 63.200 0.240 0.000 0.780 77 S HN 1.944 nan 8.310 nan 0.000 0.514 78 A N 1.401 124.207 122.820 -0.023 0.000 2.826 78 A HA -0.220 4.093 4.320 -0.012 0.000 0.274 78 A C 0.747 178.263 177.584 -0.112 0.000 1.443 78 A CA 0.971 52.899 52.037 -0.182 0.000 0.833 78 A CB -2.467 16.527 19.000 -0.011 0.000 1.023 78 A HN 0.584 nan 8.150 nan 0.000 0.600 79 D N -2.139 118.255 120.400 -0.010 0.000 3.012 79 D HA -0.184 4.449 4.640 -0.012 0.000 0.222 79 D C 0.107 176.400 176.300 -0.010 0.000 1.167 79 D CA 2.079 56.089 54.000 0.015 0.000 0.854 79 D CB -0.889 39.864 40.800 -0.078 0.000 1.107 79 D HN 1.097 nan 8.370 nan 0.000 0.421 80 K N 0.131 120.526 120.400 -0.008 0.000 2.276 80 K HA 0.362 4.675 4.320 -0.012 0.000 0.285 80 K C 1.366 177.992 176.600 0.043 0.000 1.062 80 K CA -0.219 56.014 56.287 -0.091 0.000 0.918 80 K CB 0.740 33.022 32.500 -0.363 0.000 1.055 80 K HN -0.196 nan 8.250 nan 0.000 0.477 81 S N 1.802 117.530 115.700 0.047 0.000 2.365 81 S HA -0.179 4.283 4.470 -0.012 0.000 0.225 81 S C 1.601 176.371 174.600 0.282 0.000 1.039 81 S CA 2.172 60.456 58.200 0.140 0.000 1.033 81 S CB -0.376 62.864 63.200 0.067 0.000 0.887 81 S HN 0.921 nan 8.310 nan 0.000 0.447 82 T N -1.122 113.566 114.554 0.224 0.000 3.163 82 T HA 0.092 4.435 4.350 -0.012 0.000 0.260 82 T C 0.684 175.735 174.700 0.586 0.000 1.156 82 T CA 0.530 62.858 62.100 0.382 0.000 1.072 82 T CB -0.365 68.682 68.868 0.299 0.000 0.937 82 T HN 0.227 nan 8.240 nan 0.000 0.528 83 F N 1.582 121.642 119.950 0.183 0.000 2.647 83 F HA 0.360 4.879 4.527 -0.013 0.000 0.300 83 F C 1.151 176.994 175.800 0.071 0.000 1.106 83 F CA -2.842 55.212 58.000 0.090 0.000 1.313 83 F CB -0.972 38.077 39.000 0.083 0.000 1.007 83 F HN 0.292 nan 8.300 nan 0.000 0.536 84 F N 0.191 120.304 119.950 0.272 0.000 2.250 84 F HA -0.167 4.354 4.527 -0.011 0.000 0.301 84 F C 1.665 177.577 175.800 0.186 0.000 1.077 84 F CA 1.331 59.453 58.000 0.202 0.000 1.348 84 F CB -0.815 38.285 39.000 0.166 0.000 1.040 84 F HN -0.049 nan 8.300 nan 0.000 0.509 85 E N 1.385 121.172 120.200 -0.689 0.000 2.209 85 E HA -0.133 4.209 4.350 -0.012 0.000 0.196 85 E C 2.099 178.770 176.600 0.119 0.000 0.993 85 E CA 1.340 57.516 56.400 -0.373 0.000 0.819 85 E CB -0.489 28.988 29.700 -0.372 0.000 0.745 85 E HN 0.542 nan 8.360 nan 0.000 0.477 86 L N 0.852 122.118 121.223 0.071 0.000 2.353 86 L HA -0.163 4.170 4.340 -0.012 0.000 0.220 86 L C 1.084 178.045 176.870 0.152 0.000 1.133 86 L CA 0.731 55.595 54.840 0.040 0.000 0.798 86 L CB -0.148 41.858 42.059 -0.088 0.000 0.922 86 L HN 0.101 nan 8.230 nan 0.000 0.445 87 D N -0.553 119.956 120.400 0.181 0.000 2.355 87 D HA -0.017 4.616 4.640 -0.012 0.000 0.218 87 D C 0.744 177.177 176.300 0.221 0.000 1.004 87 D CA 0.316 54.406 54.000 0.149 0.000 0.880 87 D CB 0.088 40.914 40.800 0.044 0.000 0.911 87 D HN 0.418 nan 8.370 nan 0.000 0.528 88 Q N 0.528 120.519 119.800 0.318 0.000 2.392 88 Q HA 0.235 4.568 4.340 -0.012 0.000 0.262 88 Q C -0.171 176.041 176.000 0.352 0.000 1.003 88 Q CA 0.434 56.381 55.803 0.239 0.000 0.888 88 Q CB 0.729 29.529 28.738 0.102 0.000 1.260 88 Q HN -0.138 nan 8.270 nan 0.000 0.435 89 Q N 1.161 121.070 119.800 0.182 0.000 2.331 89 Q HA 0.318 4.651 4.340 -0.012 0.000 0.249 89 Q C -1.725 174.305 176.000 0.050 0.000 0.913 89 Q CA -0.265 55.669 55.803 0.219 0.000 0.874 89 Q CB 1.786 30.680 28.738 0.260 0.000 1.384 89 Q HN 0.741 nan 8.270 nan 0.000 0.427 90 T N 0.349 114.893 114.554 -0.017 0.000 2.841 90 T HA 0.624 4.967 4.350 -0.012 0.000 0.296 90 T C -2.227 172.433 174.700 -0.067 0.000 1.166 90 T CA -1.788 60.269 62.100 -0.072 0.000 1.007 90 T CB 1.496 70.297 68.868 -0.112 0.000 1.253 90 T HN 0.251 nan 8.240 nan 0.000 0.511 91 P HA -0.021 nan 4.420 nan 0.000 0.219 91 P C 1.297 178.572 177.300 -0.042 0.000 1.146 91 P CA 1.466 64.513 63.100 -0.088 0.000 0.808 91 P CB -0.023 31.609 31.700 -0.112 0.000 0.779 92 T N -5.486 109.025 114.554 -0.070 0.000 3.044 92 T HA 0.232 4.575 4.350 -0.012 0.000 0.260 92 T C 1.662 176.285 174.700 -0.129 0.000 1.019 92 T CA -0.339 61.722 62.100 -0.066 0.000 0.921 92 T CB -0.178 68.647 68.868 -0.071 0.000 1.053 92 T HN -0.189 nan 8.240 nan 0.000 0.533 93 R N 0.949 121.309 120.500 -0.233 0.000 2.119 93 R HA 0.009 4.342 4.340 -0.012 0.000 0.246 93 R C -0.350 175.555 176.300 -0.659 0.000 1.146 93 R CA 1.249 57.014 56.100 -0.559 0.000 0.962 93 R CB -0.372 29.417 30.300 -0.852 0.000 0.863 93 R HN 0.653 nan 8.270 nan 0.000 0.442 94 W N -0.464 120.846 121.300 0.017 0.000 2.689 94 W HA 0.368 5.021 4.660 -0.011 0.000 0.340 94 W C -0.398 176.131 176.519 0.017 0.000 1.060 94 W CA -1.497 55.858 57.345 0.016 0.000 1.218 94 W CB 0.696 30.180 29.460 0.041 0.000 1.410 94 W HN -0.094 nan 8.180 nan 0.000 0.528 95 N N 2.452 121.318 118.700 0.277 0.000 2.442 95 N HA 0.132 4.865 4.740 -0.012 0.000 0.265 95 N C -0.878 174.719 175.510 0.145 0.000 1.138 95 N CA 0.125 53.263 53.050 0.147 0.000 0.956 95 N CB 0.435 38.977 38.487 0.092 0.000 1.067 95 N HN 0.279 nan 8.380 nan 0.000 0.474 96 K N 2.919 123.391 120.400 0.120 0.000 2.159 96 K HA 0.386 4.699 4.320 -0.012 0.000 0.266 96 K C -0.523 176.125 176.600 0.080 0.000 0.975 96 K CA -0.623 55.734 56.287 0.117 0.000 0.865 96 K CB 1.438 34.014 32.500 0.128 0.000 1.087 96 K HN 0.401 nan 8.250 nan 0.000 0.446 97 L N 2.838 124.106 121.223 0.075 0.000 2.326 97 L HA 0.222 4.555 4.340 -0.012 0.000 0.278 97 L C 0.064 176.964 176.870 0.050 0.000 1.092 97 L CA -0.819 54.051 54.840 0.049 0.000 0.810 97 L CB 0.556 42.638 42.059 0.038 0.000 1.153 97 L HN 0.514 nan 8.230 nan 0.000 0.439 98 N N 5.009 123.729 118.700 0.034 0.000 2.420 98 N HA 0.442 5.175 4.740 -0.012 0.000 0.262 98 N C -0.742 174.778 175.510 0.017 0.000 1.144 98 N CA 0.076 53.145 53.050 0.031 0.000 0.952 98 N CB 1.162 39.662 38.487 0.022 0.000 1.081 98 N HN 0.405 nan 8.380 nan 0.000 0.480 99 L N 1.334 122.571 121.223 0.023 0.000 2.350 99 L HA 0.490 4.823 4.340 -0.012 0.000 0.260 99 L C 0.256 177.129 176.870 0.004 0.000 1.015 99 L CA -0.933 53.907 54.840 0.001 0.000 0.821 99 L CB 2.151 44.210 42.059 -0.001 0.000 1.370 99 L HN 0.190 nan 8.230 nan 0.000 0.416 100 K N 0.101 120.493 120.400 -0.014 0.000 2.098 100 K HA 0.459 4.772 4.320 -0.012 0.000 0.258 100 K C -0.061 176.526 176.600 -0.021 0.000 0.973 100 K CA -0.630 55.650 56.287 -0.012 0.000 0.898 100 K CB 1.570 34.060 32.500 -0.016 0.000 1.057 100 K HN 0.687 nan 8.250 nan 0.000 0.447 101 T N -1.193 113.347 114.554 -0.023 0.000 2.698 101 T HA 0.522 4.865 4.350 -0.012 0.000 0.295 101 T C 0.841 175.518 174.700 -0.037 0.000 1.007 101 T CA -0.043 62.030 62.100 -0.046 0.000 0.980 101 T CB 0.719 69.556 68.868 -0.051 0.000 1.036 101 T HN 0.856 nan 8.240 nan 0.000 0.526 102 G N 0.783 109.556 108.800 -0.045 0.000 2.568 102 G HA2 -0.061 3.892 3.960 -0.012 0.000 0.222 102 G HA3 -0.061 3.892 3.960 -0.012 0.000 0.222 102 G C -2.989 171.910 174.900 -0.001 0.000 1.321 102 G CA -0.718 44.370 45.100 -0.020 0.000 0.893 102 G HN 0.875 nan 8.290 nan 0.000 0.569 103 P HA 0.269 nan 4.420 nan 0.000 0.260 103 P C -0.215 177.081 177.300 -0.006 0.000 1.185 103 P CA 0.600 63.713 63.100 0.022 0.000 0.763 103 P CB 0.195 31.901 31.700 0.010 0.000 0.776 104 N N 0.748 119.454 118.700 0.011 0.000 2.329 104 N HA 0.472 5.205 4.740 -0.012 0.000 0.282 104 N C -1.287 174.112 175.510 -0.185 0.000 1.198 104 N CA -0.622 52.346 53.050 -0.136 0.000 0.790 104 N CB 1.560 39.916 38.487 -0.218 0.000 1.579 104 N HN 0.098 nan 8.380 nan 0.000 0.475 105 S N 0.720 116.207 115.700 -0.356 0.000 2.501 105 S HA 0.618 5.081 4.470 -0.012 0.000 0.301 105 S C -1.372 172.887 174.600 -0.568 0.000 1.096 105 S CA -0.490 57.545 58.200 -0.274 0.000 1.063 105 S CB 0.424 63.515 63.200 -0.182 0.000 1.042 105 S HN 0.325 nan 8.310 nan 0.000 0.494 106 F N 1.215 121.087 119.950 -0.131 0.000 2.460 106 F HA 0.419 4.938 4.527 -0.013 0.000 0.341 106 F C 0.485 176.221 175.800 -0.107 0.000 1.130 106 F CA -0.522 57.417 58.000 -0.101 0.000 0.962 106 F CB 1.908 40.821 39.000 -0.144 0.000 1.171 106 F HN 0.314 nan 8.300 nan 0.000 0.436 107 T N 2.477 117.014 114.554 -0.027 0.000 2.792 107 T HA 0.311 4.654 4.350 -0.012 0.000 0.280 107 T C -1.100 173.527 174.700 -0.122 0.000 0.990 107 T CA -0.565 61.479 62.100 -0.093 0.000 0.960 107 T CB 0.551 69.338 68.868 -0.136 0.000 0.939 107 T HN 0.328 nan 8.240 nan 0.000 0.439 108 W N 2.503 123.613 121.300 -0.317 0.000 2.438 108 W HA 0.560 5.212 4.660 -0.014 0.000 0.324 108 W C 0.431 176.678 176.519 -0.454 0.000 1.119 108 W CA -0.850 56.274 57.345 -0.369 0.000 1.221 108 W CB 0.890 30.075 29.460 -0.459 0.000 1.253 108 W HN 0.412 nan 8.180 nan 0.000 0.555 109 K N 3.858 124.038 120.400 -0.367 0.000 2.293 109 K HA 0.533 4.846 4.320 -0.012 0.000 0.267 109 K C -1.180 175.175 176.600 -0.408 0.000 1.010 109 K CA -0.374 55.635 56.287 -0.463 0.000 0.875 109 K CB 0.448 32.516 32.500 -0.720 0.000 1.106 109 K HN 0.520 nan 8.250 nan 0.000 0.450 110 L N 4.446 125.527 121.223 -0.237 0.000 2.295 110 L HA 0.318 4.651 4.340 -0.012 0.000 0.285 110 L C 1.312 178.132 176.870 -0.083 0.000 1.035 110 L CA -0.708 54.047 54.840 -0.141 0.000 0.806 110 L CB 1.769 43.736 42.059 -0.154 0.000 1.214 110 L HN 0.880 nan 8.230 nan 0.000 0.426 111 T N -1.480 113.072 114.554 -0.003 0.000 3.051 111 T HA 0.293 4.636 4.350 -0.012 0.000 0.255 111 T C 0.532 175.222 174.700 -0.015 0.000 1.085 111 T CA 0.257 62.370 62.100 0.022 0.000 1.109 111 T CB 0.402 69.331 68.868 0.102 0.000 0.921 111 T HN 0.567 nan 8.240 nan 0.000 0.488 112 A N 1.177 123.963 122.820 -0.057 0.000 2.375 112 A HA 0.707 5.020 4.320 -0.012 0.000 0.295 112 A C -0.407 176.984 177.584 -0.322 0.000 1.066 112 A CA -1.042 50.859 52.037 -0.227 0.000 0.722 112 A CB 1.055 19.859 19.000 -0.326 0.000 1.206 112 A HN 0.307 nan 8.150 nan 0.000 0.435 113 R N 3.033 123.427 120.500 -0.177 0.000 3.235 113 R HA 0.216 4.549 4.340 -0.012 0.000 0.232 113 R C -0.613 175.712 176.300 0.043 0.000 1.475 113 R CA -0.381 55.705 56.100 -0.023 0.000 1.405 113 R CB -0.198 30.100 30.300 -0.004 0.000 1.266 113 R HN 0.693 nan 8.270 nan 0.000 0.650 114 H N 0.302 119.526 119.070 0.258 0.000 2.732 114 H HA -0.014 4.536 4.556 -0.010 0.000 0.351 114 H C 0.583 175.985 175.328 0.124 0.000 1.090 114 H CA -0.244 55.873 56.048 0.114 0.000 1.431 114 H CB 1.167 30.884 29.762 -0.076 0.000 1.447 114 H HN 0.293 nan 8.280 nan 0.000 0.582 115 S N 2.133 117.942 115.700 0.181 0.000 2.626 115 S HA -0.016 4.447 4.470 -0.012 0.000 0.303 115 S C -0.137 174.504 174.600 0.068 0.000 1.256 115 S CA -0.026 58.235 58.200 0.102 0.000 1.069 115 S CB -0.200 63.029 63.200 0.049 0.000 0.807 115 S HN 0.609 nan 8.310 nan 0.000 0.500 116 T N 5.604 120.208 114.554 0.084 0.000 2.807 116 T HA 0.329 4.672 4.350 -0.012 0.000 0.279 116 T C 1.219 175.896 174.700 -0.039 0.000 0.993 116 T CA -0.663 61.454 62.100 0.029 0.000 0.970 116 T CB 1.691 70.624 68.868 0.109 0.000 0.950 116 T HN 0.677 nan 8.240 nan 0.000 0.441 117 T N 2.360 116.847 114.554 -0.112 0.000 2.814 117 T HA 0.130 4.473 4.350 -0.012 0.000 0.254 117 T C 0.907 175.548 174.700 -0.098 0.000 1.037 117 T CA 0.633 62.680 62.100 -0.088 0.000 1.143 117 T CB 0.079 68.887 68.868 -0.100 0.000 0.866 117 T HN 0.789 nan 8.240 nan 0.000 0.431 118 S N -1.108 114.469 115.700 -0.206 0.000 2.587 118 S HA 0.579 5.041 4.470 -0.012 0.000 0.269 118 S C -2.481 171.886 174.600 -0.388 0.000 1.154 118 S CA -1.304 56.787 58.200 -0.182 0.000 0.824 118 S CB 0.830 63.984 63.200 -0.076 0.000 1.118 118 S HN 0.396 nan 8.310 nan 0.000 0.462 119 W N 0.568 121.837 121.300 -0.052 0.000 2.683 119 W HA 0.743 5.396 4.660 -0.012 0.000 0.329 119 W C 0.195 176.566 176.519 -0.247 0.000 1.037 119 W CA -0.613 56.615 57.345 -0.195 0.000 1.232 119 W CB 1.727 31.008 29.460 -0.297 0.000 1.390 119 W HN 0.577 nan 8.180 nan 0.000 0.465 120 R N 1.956 122.326 120.500 -0.217 0.000 2.686 120 R HA 0.548 4.881 4.340 -0.012 0.000 0.283 120 R C -1.721 174.138 176.300 -0.734 0.000 0.978 120 R CA -1.299 54.547 56.100 -0.422 0.000 0.897 120 R CB 2.362 32.407 30.300 -0.425 0.000 1.192 120 R HN 0.432 nan 8.270 nan 0.000 0.457 121 Y N 2.101 121.983 120.300 -0.697 0.000 2.326 121 Y HA 0.411 4.953 4.550 -0.013 0.000 0.331 121 Y C -0.593 174.755 175.900 -0.921 0.000 0.962 121 Y CA -0.611 57.011 58.100 -0.796 0.000 1.167 121 Y CB 1.114 38.800 38.460 -1.290 0.000 1.148 121 Y HN 0.390 nan 8.280 nan 0.000 0.463 122 F N 3.798 123.663 119.950 -0.142 0.000 2.470 122 F HA 0.664 5.184 4.527 -0.012 0.000 0.329 122 F C -0.150 175.879 175.800 0.382 0.000 1.072 122 F CA -1.049 57.008 58.000 0.096 0.000 0.989 122 F CB 1.643 40.620 39.000 -0.038 0.000 1.193 122 F HN 0.306 nan 8.300 nan 0.000 0.481 123 I N 0.725 121.708 120.570 0.689 0.000 2.785 123 I HA 0.412 4.575 4.170 -0.012 0.000 0.302 123 I C -0.242 176.115 176.117 0.399 0.000 1.069 123 I CA -0.587 61.014 61.300 0.501 0.000 1.045 123 I CB 2.061 40.202 38.000 0.234 0.000 1.236 123 I HN 0.752 nan 8.210 nan 0.000 0.429 124 T N 2.794 117.388 114.554 0.066 0.000 2.855 124 T HA 0.105 4.448 4.350 -0.012 0.000 0.322 124 T C 0.163 174.840 174.700 -0.038 0.000 1.088 124 T CA -0.407 61.485 62.100 -0.346 0.000 1.104 124 T CB 0.205 68.309 68.868 -1.273 0.000 0.996 124 T HN 0.523 nan 8.240 nan 0.000 0.549 125 K N 2.632 123.061 120.400 0.047 0.000 2.380 125 K HA 0.094 4.407 4.320 -0.012 0.000 0.267 125 K C -1.516 175.264 176.600 0.300 0.000 0.990 125 K CA -1.525 54.866 56.287 0.174 0.000 0.946 125 K CB 0.197 32.808 32.500 0.185 0.000 0.937 125 K HN 0.364 nan 8.250 nan 0.000 0.491 126 P HA -0.161 nan 4.420 nan 0.000 0.217 126 P C -0.454 177.062 177.300 0.360 0.000 1.148 126 P CA 1.500 64.767 63.100 0.279 0.000 0.828 126 P CB 0.197 31.986 31.700 0.148 0.000 0.783 127 N N -1.664 117.205 118.700 0.282 0.000 2.467 127 N HA 0.064 4.797 4.740 -0.012 0.000 0.278 127 N C -0.059 175.566 175.510 0.192 0.000 1.306 127 N CA -0.675 52.494 53.050 0.198 0.000 0.905 127 N CB -0.028 38.528 38.487 0.115 0.000 1.236 127 N HN 0.234 nan 8.380 nan 0.000 0.509 128 W N 0.569 121.889 121.300 0.033 0.000 2.034 128 W HA 0.337 4.990 4.660 -0.011 0.000 0.357 128 W C -0.443 176.050 176.519 -0.043 0.000 1.326 128 W CA 0.084 57.419 57.345 -0.017 0.000 1.318 128 W CB 0.139 29.570 29.460 -0.047 0.000 1.193 128 W HN -0.012 nan 8.180 nan 0.000 0.620 129 D N 1.056 121.260 120.400 -0.326 0.000 2.453 129 D HA 0.426 5.059 4.640 -0.012 0.000 0.238 129 D C 0.791 176.577 176.300 -0.858 0.000 1.088 129 D CA -0.451 53.214 54.000 -0.558 0.000 0.854 129 D CB 1.381 42.045 40.800 -0.226 0.000 1.076 129 D HN 0.439 nan 8.370 nan 0.000 0.533 130 A N 2.644 124.681 122.820 -1.306 0.000 2.248 130 A HA -0.056 4.257 4.320 -0.012 0.000 0.210 130 A C 1.669 179.035 177.584 -0.363 0.000 1.174 130 A CA 1.154 52.561 52.037 -1.050 0.000 0.750 130 A CB -0.258 18.261 19.000 -0.802 0.000 0.780 130 A HN 0.486 nan 8.150 nan 0.000 0.478 131 S N -1.450 114.076 115.700 -0.291 0.000 2.556 131 S HA 0.186 4.649 4.470 -0.012 0.000 0.216 131 S C 0.541 175.094 174.600 -0.078 0.000 0.970 131 S CA -0.372 57.741 58.200 -0.145 0.000 0.912 131 S CB 0.105 63.224 63.200 -0.134 0.000 0.790 131 S HN 0.438 nan 8.310 nan 0.000 0.504 132 Q N 1.613 121.373 119.800 -0.066 0.000 2.301 132 Q HA 0.550 4.883 4.340 -0.012 0.000 0.267 132 Q C -2.893 173.149 176.000 0.069 0.000 1.035 132 Q CA -2.361 53.444 55.803 0.003 0.000 0.856 132 Q CB 1.179 29.922 28.738 0.009 0.000 1.337 132 Q HN 0.134 nan 8.270 nan 0.000 0.450 133 P HA 0.038 nan 4.420 nan 0.000 0.268 133 P C -0.432 176.951 177.300 0.137 0.000 1.208 133 P CA 0.042 63.201 63.100 0.100 0.000 0.777 133 P CB 0.436 32.169 31.700 0.055 0.000 0.875 134 L N 2.085 123.407 121.223 0.166 0.000 2.418 134 L HA 0.254 4.587 4.340 -0.012 0.000 0.274 134 L C 1.095 178.086 176.870 0.202 0.000 1.135 134 L CA 0.396 55.351 54.840 0.192 0.000 0.870 134 L CB -0.201 42.008 42.059 0.250 0.000 1.154 134 L HN 0.526 nan 8.230 nan 0.000 0.462 135 T N -0.862 113.818 114.554 0.210 0.000 2.864 135 T HA 0.395 4.738 4.350 -0.012 0.000 0.289 135 T C 0.905 175.795 174.700 0.315 0.000 1.082 135 T CA -0.963 61.270 62.100 0.223 0.000 1.009 135 T CB 1.548 70.504 68.868 0.147 0.000 1.234 135 T HN 0.443 nan 8.240 nan 0.000 0.526 136 R N 0.038 120.694 120.500 0.259 0.000 2.127 136 R HA 0.031 4.363 4.340 -0.012 0.000 0.238 136 R C 2.570 178.990 176.300 0.200 0.000 1.134 136 R CA 1.451 57.690 56.100 0.230 0.000 0.975 136 R CB -0.792 29.533 30.300 0.043 0.000 0.865 136 R HN 0.779 nan 8.270 nan 0.000 0.447 137 A N 0.215 123.121 122.820 0.145 0.000 2.067 137 A HA -0.093 4.220 4.320 -0.012 0.000 0.219 137 A C 1.949 179.605 177.584 0.118 0.000 1.158 137 A CA 1.394 53.501 52.037 0.117 0.000 0.661 137 A CB -0.181 18.874 19.000 0.092 0.000 0.801 137 A HN 0.223 nan 8.150 nan 0.000 0.452 138 S N -1.056 114.700 115.700 0.094 0.000 2.453 138 S HA 0.172 4.635 4.470 -0.012 0.000 0.231 138 S C 0.075 174.544 174.600 -0.219 0.000 1.005 138 S CA 0.343 58.523 58.200 -0.034 0.000 0.949 138 S CB -0.212 62.861 63.200 -0.212 0.000 0.774 138 S HN 0.445 nan 8.310 nan 0.000 0.510 139 F N 1.763 121.781 119.950 0.113 0.000 2.470 139 F HA 0.399 4.919 4.527 -0.012 0.000 0.329 139 F C 0.270 176.147 175.800 0.129 0.000 1.072 139 F CA -1.889 56.172 58.000 0.101 0.000 0.989 139 F CB 0.653 39.705 39.000 0.087 0.000 1.193 139 F HN -0.145 nan 8.300 nan 0.000 0.481 140 D N 2.611 123.245 120.400 0.388 0.000 2.325 140 D HA 0.126 4.759 4.640 -0.012 0.000 0.251 140 D C 0.591 177.138 176.300 0.412 0.000 1.196 140 D CA 0.181 54.367 54.000 0.311 0.000 0.866 140 D CB 0.862 41.820 40.800 0.262 0.000 1.101 140 D HN 0.529 nan 8.370 nan 0.000 0.476 141 L N 2.848 124.255 121.223 0.306 0.000 2.599 141 L HA 0.038 4.371 4.340 -0.012 0.000 0.230 141 L C 0.823 177.935 176.870 0.403 0.000 1.141 141 L CA 0.411 55.450 54.840 0.331 0.000 0.877 141 L CB -0.096 42.025 42.059 0.103 0.000 1.009 141 L HN 0.273 nan 8.230 nan 0.000 0.447 142 T N 2.459 117.187 114.554 0.289 0.000 2.762 142 T HA 0.268 4.611 4.350 -0.012 0.000 0.303 142 T C -2.230 172.537 174.700 0.112 0.000 0.977 142 T CA -1.251 60.947 62.100 0.164 0.000 0.961 142 T CB 1.041 69.974 68.868 0.108 0.000 0.944 142 T HN -0.062 nan 8.240 nan 0.000 0.481 143 P HA 0.071 nan 4.420 nan 0.000 0.269 143 P C 0.706 177.906 177.300 -0.167 0.000 1.209 143 P CA -0.426 62.404 63.100 -0.449 0.000 0.776 143 P CB 0.414 31.574 31.700 -0.900 0.000 0.876 144 F N 0.291 120.178 119.950 -0.105 0.000 2.558 144 F HA 0.133 4.653 4.527 -0.012 0.000 0.298 144 F C 0.813 176.558 175.800 -0.092 0.000 1.119 144 F CA -0.623 57.340 58.000 -0.061 0.000 1.451 144 F CB -0.752 38.237 39.000 -0.017 0.000 1.091 144 F HN 0.317 nan 8.300 nan 0.000 0.563 145 c N -0.389 117.970 118.600 -0.402 0.000 3.239 145 c HA 0.756 5.319 4.570 -0.012 0.000 0.329 145 c C -1.069 172.779 174.090 -0.403 0.000 1.252 145 c CA -0.952 55.174 56.329 -0.338 0.000 1.323 145 c CB 1.014 43.402 42.510 -0.203 0.000 1.663 145 c HN 0.638 nan 8.230 nan 0.000 0.487 146 Q N 0.794 120.249 119.800 -0.574 0.000 2.340 146 Q HA 0.770 5.103 4.340 -0.012 0.000 0.276 146 Q C -2.221 173.350 176.000 -0.715 0.000 1.048 146 Q CA -0.386 55.149 55.803 -0.447 0.000 0.832 146 Q CB 1.943 30.494 28.738 -0.310 0.000 1.373 146 Q HN 0.759 nan 8.270 nan 0.000 0.409 147 F N 2.139 122.057 119.950 -0.053 0.000 2.539 147 F HA 0.501 5.023 4.527 -0.009 0.000 0.318 147 F C -0.284 175.574 175.800 0.095 0.000 1.135 147 F CA -0.851 57.168 58.000 0.031 0.000 0.915 147 F CB 1.876 40.886 39.000 0.018 0.000 1.176 147 F HN 0.385 nan 8.300 nan 0.000 0.440 148 N N 2.804 121.612 118.700 0.181 0.000 2.446 148 N HA 0.212 4.945 4.740 -0.012 0.000 0.265 148 N C -0.551 175.044 175.510 0.143 0.000 0.975 148 N CA -0.393 52.723 53.050 0.111 0.000 0.928 148 N CB 1.911 40.418 38.487 0.033 0.000 1.160 148 N HN 0.585 nan 8.380 nan 0.000 0.495 149 D N 0.512 120.997 120.400 0.142 0.000 2.349 149 D HA 0.136 4.769 4.640 -0.012 0.000 0.214 149 D C 1.243 177.595 176.300 0.086 0.000 1.063 149 D CA 0.206 54.296 54.000 0.149 0.000 0.847 149 D CB 0.149 41.075 40.800 0.210 0.000 0.933 149 D HN 0.825 nan 8.370 nan 0.000 0.513 150 G N 0.445 109.276 108.800 0.052 0.000 2.203 150 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.263 150 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.263 150 G C 1.164 176.081 174.900 0.028 0.000 1.012 150 G CA 0.559 45.678 45.100 0.033 0.000 0.749 150 G HN 0.843 nan 8.290 nan 0.000 0.512 151 G N -2.049 106.768 108.800 0.028 0.000 2.175 151 G HA2 0.206 4.159 3.960 -0.012 0.000 0.244 151 G HA3 0.206 4.159 3.960 -0.012 0.000 0.244 151 G C 0.906 175.834 174.900 0.047 0.000 0.982 151 G CA 1.077 46.192 45.100 0.024 0.000 0.641 151 G HN 2.287 nan 8.290 nan 0.000 0.527 152 A N 0.635 123.494 122.820 0.065 0.000 2.466 152 A HA 0.573 4.886 4.320 -0.012 0.000 0.238 152 A C 0.755 178.395 177.584 0.093 0.000 1.074 152 A CA 0.136 52.216 52.037 0.072 0.000 0.774 152 A CB 0.230 19.276 19.000 0.077 0.000 1.015 152 A HN 0.646 nan 8.150 nan 0.000 0.498 153 I N 3.234 123.852 120.570 0.079 0.000 2.396 153 I HA 0.220 4.382 4.170 -0.012 0.000 0.289 153 I C -1.564 174.604 176.117 0.085 0.000 1.056 153 I CA -1.798 59.555 61.300 0.089 0.000 1.365 153 I CB 0.357 38.393 38.000 0.060 0.000 1.407 153 I HN 0.516 nan 8.210 nan 0.000 0.509 154 P HA 0.314 nan 4.420 nan 0.000 0.276 154 P C -0.517 176.779 177.300 -0.008 0.000 1.252 154 P CA -0.466 62.678 63.100 0.072 0.000 0.802 154 P CB 1.158 32.950 31.700 0.153 0.000 1.035 155 A N 0.935 123.712 122.820 -0.071 0.000 2.310 155 A HA 0.441 4.753 4.320 -0.012 0.000 0.260 155 A C 1.647 179.158 177.584 -0.122 0.000 1.112 155 A CA 0.257 52.238 52.037 -0.093 0.000 0.804 155 A CB -0.591 18.337 19.000 -0.120 0.000 1.081 155 A HN 0.567 nan 8.150 nan 0.000 0.499 156 A N -1.012 121.742 122.820 -0.111 0.000 2.067 156 A HA 0.060 4.373 4.320 -0.012 0.000 0.219 156 A C 1.101 178.584 177.584 -0.168 0.000 1.158 156 A CA 1.717 53.681 52.037 -0.122 0.000 0.661 156 A CB -0.268 18.678 19.000 -0.091 0.000 0.801 156 A HN 0.791 nan 8.150 nan 0.000 0.452 157 Q N -0.318 119.370 119.800 -0.186 0.000 2.321 157 Q HA 0.575 4.908 4.340 -0.012 0.000 0.270 157 Q C -2.038 173.787 176.000 -0.292 0.000 1.032 157 Q CA -0.439 55.232 55.803 -0.219 0.000 0.784 157 Q CB 2.131 30.762 28.738 -0.178 0.000 1.264 157 Q HN 0.076 nan 8.270 nan 0.000 0.448 158 V N 3.100 122.780 119.914 -0.390 0.000 2.531 158 V HA 0.523 4.636 4.120 -0.012 0.000 0.301 158 V C -0.689 175.023 176.094 -0.636 0.000 1.034 158 V CA -0.506 61.422 62.300 -0.620 0.000 0.865 158 V CB 2.157 33.373 31.823 -1.013 0.000 0.995 158 V HN 0.853 nan 8.190 nan 0.000 0.424 159 T N 3.763 117.917 114.554 -0.667 0.000 2.824 159 T HA 0.596 4.939 4.350 -0.012 0.000 0.282 159 T C -0.893 173.351 174.700 -0.760 0.000 0.993 159 T CA -0.468 61.304 62.100 -0.546 0.000 0.967 159 T CB 0.894 69.576 68.868 -0.311 0.000 0.960 159 T HN 0.735 nan 8.240 nan 0.000 0.441 160 H N 1.424 120.306 119.070 -0.312 0.000 2.495 160 H HA 0.457 5.008 4.556 -0.009 0.000 0.348 160 H C -0.276 174.976 175.328 -0.126 0.000 1.113 160 H CA -0.985 54.792 56.048 -0.451 0.000 1.195 160 H CB 1.240 30.627 29.762 -0.625 0.000 1.521 160 H HN 0.215 nan 8.280 nan 0.000 0.509 161 Q N 2.591 122.438 119.800 0.077 0.000 2.333 161 Q HA 0.431 4.763 4.340 -0.012 0.000 0.265 161 Q C -0.919 175.234 176.000 0.255 0.000 0.989 161 Q CA -0.318 55.570 55.803 0.142 0.000 0.842 161 Q CB 2.040 30.822 28.738 0.072 0.000 1.262 161 Q HN 0.618 nan 8.270 nan 0.000 0.451 162 c N 1.439 120.222 118.600 0.304 0.000 3.236 162 c HA 0.480 5.043 4.570 -0.012 0.000 0.312 162 c C -0.305 173.966 174.090 0.302 0.000 1.374 162 c CA -0.979 55.542 56.329 0.321 0.000 1.455 162 c CB 2.083 44.810 42.510 0.363 0.000 1.834 162 c HN 0.721 nan 8.230 nan 0.000 0.460 163 N N 0.920 119.764 118.700 0.240 0.000 2.419 163 N HA 0.554 5.286 4.740 -0.012 0.000 0.277 163 N C -0.723 174.766 175.510 -0.035 0.000 1.006 163 N CA -0.221 52.894 53.050 0.109 0.000 0.923 163 N CB 0.588 39.110 38.487 0.059 0.000 1.140 163 N HN 0.510 nan 8.380 nan 0.000 0.488 164 I N 3.455 123.931 120.570 -0.156 0.000 2.556 164 I HA 0.137 4.300 4.170 -0.012 0.000 0.284 164 I C -1.801 174.122 176.117 -0.323 0.000 1.114 164 I CA -1.635 59.372 61.300 -0.488 0.000 1.418 164 I CB 0.667 38.506 38.000 -0.268 0.000 1.394 164 I HN 0.238 nan 8.210 nan 0.000 0.552 165 P HA -0.086 nan 4.420 nan 0.000 0.261 165 P C 0.123 177.340 177.300 -0.138 0.000 1.173 165 P CA 0.201 63.190 63.100 -0.185 0.000 0.760 165 P CB 0.716 32.317 31.700 -0.164 0.000 0.783 166 A N 3.644 126.418 122.820 -0.077 0.000 2.167 166 A HA -0.112 4.201 4.320 -0.012 0.000 0.214 166 A C 1.351 178.913 177.584 -0.036 0.000 1.151 166 A CA 1.118 53.125 52.037 -0.050 0.000 0.735 166 A CB -0.747 18.237 19.000 -0.026 0.000 0.802 166 A HN 0.585 nan 8.150 nan 0.000 0.467 167 D N -0.578 119.799 120.400 -0.038 0.000 2.324 167 D HA -0.006 4.627 4.640 -0.012 0.000 0.235 167 D C 0.157 176.445 176.300 -0.020 0.000 1.095 167 D CA 0.010 54.002 54.000 -0.014 0.000 0.871 167 D CB -0.079 40.723 40.800 0.002 0.000 0.906 167 D HN 0.060 nan 8.370 nan 0.000 0.522 168 R N 0.269 120.721 120.500 -0.080 0.000 2.460 168 R HA 0.608 4.941 4.340 -0.012 0.000 0.303 168 R C -0.547 175.763 176.300 0.017 0.000 0.968 168 R CA -0.631 55.382 56.100 -0.145 0.000 0.889 168 R CB 1.494 31.488 30.300 -0.510 0.000 1.123 168 R HN 0.040 nan 8.270 nan 0.000 0.455 169 S N 0.380 116.201 115.700 0.201 0.000 2.569 169 S HA 0.730 5.193 4.470 -0.012 0.000 0.280 169 S C 0.034 174.803 174.600 0.282 0.000 1.111 169 S CA 0.449 58.764 58.200 0.191 0.000 0.887 169 S CB 1.368 64.642 63.200 0.124 0.000 1.095 169 S HN 0.945 nan 8.310 nan 0.000 0.476 170 G N 2.291 111.211 108.800 0.200 0.000 2.562 170 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.250 170 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.250 170 G C 0.110 175.122 174.900 0.187 0.000 1.269 170 G CA -0.050 45.141 45.100 0.153 0.000 0.919 170 G HN 1.725 nan 8.290 nan 0.000 0.574 171 S N 0.925 116.681 115.700 0.094 0.000 2.516 171 S HA 0.539 5.002 4.470 -0.012 0.000 0.282 171 S C 0.083 174.728 174.600 0.075 0.000 1.286 171 S CA 0.320 58.600 58.200 0.133 0.000 1.066 171 S CB -0.175 63.093 63.200 0.114 0.000 0.884 171 S HN 0.788 nan 8.310 nan 0.000 0.491 172 H N 1.823 121.096 119.070 0.338 0.000 2.990 172 H HA 0.507 5.056 4.556 -0.012 0.000 0.343 172 H C -1.272 174.027 175.328 -0.047 0.000 1.270 172 H CA -0.552 55.546 56.048 0.084 0.000 1.118 172 H CB 1.795 31.554 29.762 -0.006 0.000 1.861 172 H HN 0.440 nan 8.280 nan 0.000 0.544 173 V N 2.687 122.463 119.914 -0.230 0.000 2.588 173 V HA 0.344 4.457 4.120 -0.012 0.000 0.304 173 V C 0.126 176.321 176.094 0.168 0.000 1.042 173 V CA -0.552 61.723 62.300 -0.043 0.000 0.877 173 V CB 1.909 33.640 31.823 -0.154 0.000 0.996 173 V HN 0.439 nan 8.190 nan 0.000 0.425 174 I N 5.112 125.839 120.570 0.262 0.000 2.359 174 I HA 0.401 4.564 4.170 -0.012 0.000 0.294 174 I C -0.702 175.593 176.117 0.296 0.000 0.987 174 I CA -0.618 60.905 61.300 0.372 0.000 1.225 174 I CB 1.721 39.984 38.000 0.438 0.000 1.366 174 I HN 0.413 nan 8.210 nan 0.000 0.466 175 L N 7.579 128.950 121.223 0.247 0.000 2.276 175 L HA 0.649 4.982 4.340 -0.012 0.000 0.286 175 L C -0.094 176.814 176.870 0.063 0.000 1.024 175 L CA -0.110 54.756 54.840 0.043 0.000 0.826 175 L CB 1.044 42.867 42.059 -0.393 0.000 1.211 175 L HN 0.639 nan 8.230 nan 0.000 0.422 176 A N 5.311 128.146 122.820 0.026 0.000 2.274 176 A HA 0.726 5.039 4.320 -0.012 0.000 0.309 176 A C -0.883 176.745 177.584 0.073 0.000 1.226 176 A CA -0.460 51.513 52.037 -0.107 0.000 0.853 176 A CB 0.759 19.737 19.000 -0.038 0.000 1.146 176 A HN 0.514 nan 8.150 nan 0.000 0.518 177 V N 2.722 122.633 119.914 -0.006 0.000 2.540 177 V HA 0.446 4.559 4.120 -0.012 0.000 0.302 177 V C -0.997 175.095 176.094 -0.002 0.000 1.035 177 V CA -0.465 61.795 62.300 -0.067 0.000 0.873 177 V CB 1.637 33.392 31.823 -0.112 0.000 0.992 177 V HN 0.930 nan 8.190 nan 0.000 0.428 178 W N 4.606 125.729 121.300 -0.295 0.000 2.362 178 W HA 0.646 5.300 4.660 -0.011 0.000 0.316 178 W C -0.971 175.273 176.519 -0.458 0.000 1.024 178 W CA -1.431 55.566 57.345 -0.580 0.000 1.270 178 W CB 1.151 30.125 29.460 -0.811 0.000 1.273 178 W HN 0.553 nan 8.180 nan 0.000 0.424 179 D N 5.553 125.772 120.400 -0.302 0.000 2.232 179 D HA 0.279 4.912 4.640 -0.012 0.000 0.242 179 D C 0.045 176.094 176.300 -0.418 0.000 1.093 179 D CA -0.118 53.683 54.000 -0.331 0.000 0.845 179 D CB 1.254 41.941 40.800 -0.188 0.000 1.124 179 D HN 0.051 nan 8.370 nan 0.000 0.467 180 I N 2.103 122.409 120.570 -0.440 0.000 2.428 180 I HA 0.214 4.377 4.170 -0.012 0.000 0.289 180 I C 1.344 177.329 176.117 -0.221 0.000 1.019 180 I CA -0.401 60.665 61.300 -0.389 0.000 1.351 180 I CB 0.937 38.689 38.000 -0.414 0.000 1.412 180 I HN 0.465 nan 8.210 nan 0.000 0.513 181 A N 4.774 127.504 122.820 -0.150 0.000 1.975 181 A HA -0.074 4.239 4.320 -0.012 0.000 0.215 181 A C 1.147 178.681 177.584 -0.082 0.000 1.170 181 A CA 0.961 52.941 52.037 -0.095 0.000 0.656 181 A CB -0.297 18.671 19.000 -0.053 0.000 0.821 181 A HN 0.775 nan 8.150 nan 0.000 0.449 182 D N -0.725 119.622 120.400 -0.088 0.000 2.402 182 D HA 0.107 4.740 4.640 -0.012 0.000 0.216 182 D C 0.502 176.744 176.300 -0.095 0.000 1.128 182 D CA 0.747 54.703 54.000 -0.072 0.000 0.833 182 D CB -0.527 40.247 40.800 -0.045 0.000 0.971 182 D HN 0.359 nan 8.370 nan 0.000 0.503 183 T N -5.044 109.431 114.554 -0.131 0.000 2.804 183 T HA 0.654 4.997 4.350 -0.012 0.000 0.290 183 T C 0.629 175.248 174.700 -0.136 0.000 1.099 183 T CA -0.420 61.597 62.100 -0.139 0.000 1.011 183 T CB 1.396 70.152 68.868 -0.188 0.000 1.291 183 T HN -0.126 nan 8.240 nan 0.000 0.523 184 A N 0.610 123.354 122.820 -0.126 0.000 2.238 184 A HA 0.283 4.596 4.320 -0.012 0.000 0.208 184 A C 0.739 178.241 177.584 -0.136 0.000 1.177 184 A CA -0.211 51.759 52.037 -0.111 0.000 0.804 184 A CB -0.818 18.128 19.000 -0.089 0.000 0.823 184 A HN 0.700 nan 8.150 nan 0.000 0.482 185 N N -0.496 118.084 118.700 -0.200 0.000 2.483 185 N HA 0.697 5.430 4.740 -0.012 0.000 0.285 185 N C -0.501 174.809 175.510 -0.334 0.000 1.210 185 N CA 0.194 53.083 53.050 -0.268 0.000 0.931 185 N CB 1.852 40.114 38.487 -0.375 0.000 1.220 185 N HN 0.201 nan 8.380 nan 0.000 0.542 186 A N 0.307 122.898 122.820 -0.382 0.000 2.556 186 A HA 0.742 5.055 4.320 -0.012 0.000 0.294 186 A C -1.735 175.465 177.584 -0.641 0.000 1.091 186 A CA -0.591 51.170 52.037 -0.460 0.000 0.704 186 A CB 0.907 19.661 19.000 -0.411 0.000 1.300 186 A HN 0.460 nan 8.150 nan 0.000 0.406 187 F N 0.175 119.889 119.950 -0.394 0.000 2.443 187 F HA 0.630 5.152 4.527 -0.009 0.000 0.335 187 F C -0.745 174.929 175.800 -0.209 0.000 1.104 187 F CA -0.051 57.897 58.000 -0.087 0.000 1.013 187 F CB 1.620 40.746 39.000 0.210 0.000 1.136 187 F HN 0.444 nan 8.300 nan 0.000 0.470 188 Y N 1.993 122.448 120.300 0.258 0.000 2.341 188 Y HA 0.443 4.986 4.550 -0.011 0.000 0.338 188 Y C -0.332 175.666 175.900 0.163 0.000 0.965 188 Y CA -0.867 57.311 58.100 0.130 0.000 1.108 188 Y CB 1.624 40.057 38.460 -0.045 0.000 1.180 188 Y HN 0.370 nan 8.280 nan 0.000 0.458 189 Q N 2.928 122.849 119.800 0.201 0.000 2.558 189 Q HA 0.509 4.841 4.340 -0.012 0.000 0.252 189 Q C -0.616 175.407 176.000 0.038 0.000 1.015 189 Q CA -0.590 55.264 55.803 0.084 0.000 0.720 189 Q CB 1.908 30.589 28.738 -0.096 0.000 1.215 189 Q HN 0.830 nan 8.270 nan 0.000 0.500 190 A N 3.546 126.379 122.820 0.021 0.000 2.462 190 A HA 0.527 4.840 4.320 -0.012 0.000 0.243 190 A C -0.016 177.566 177.584 -0.003 0.000 1.076 190 A CA 0.131 52.176 52.037 0.014 0.000 0.773 190 A CB 0.283 19.254 19.000 -0.048 0.000 1.010 190 A HN 0.687 nan 8.150 nan 0.000 0.493 191 I N 2.073 122.683 120.570 0.068 0.000 2.499 191 I HA 0.240 4.403 4.170 -0.012 0.000 0.288 191 I C -1.021 175.159 176.117 0.105 0.000 1.048 191 I CA -0.636 60.715 61.300 0.085 0.000 1.062 191 I CB 2.147 40.252 38.000 0.176 0.000 1.238 191 I HN 0.576 nan 8.210 nan 0.000 0.426 192 D N 6.661 127.112 120.400 0.086 0.000 2.232 192 D HA 0.463 5.096 4.640 -0.012 0.000 0.242 192 D C -0.383 176.006 176.300 0.148 0.000 1.093 192 D CA 0.014 54.096 54.000 0.137 0.000 0.845 192 D CB 2.607 43.509 40.800 0.171 0.000 1.124 192 D HN 0.313 nan 8.370 nan 0.000 0.467 193 V N 0.032 120.049 119.914 0.172 0.000 3.078 193 V HA 0.584 4.697 4.120 -0.012 0.000 0.311 193 V C -0.738 175.457 176.094 0.169 0.000 1.138 193 V CA -1.056 61.338 62.300 0.157 0.000 1.007 193 V CB 2.633 34.553 31.823 0.162 0.000 1.045 193 V HN 0.544 nan 8.190 nan 0.000 0.432 194 N N 2.164 120.945 118.700 0.134 0.000 2.540 194 N HA 0.506 5.239 4.740 -0.012 0.000 0.275 194 N C -1.503 174.073 175.510 0.111 0.000 1.053 194 N CA -0.546 52.581 53.050 0.128 0.000 0.876 194 N CB 1.562 40.104 38.487 0.092 0.000 1.284 194 N HN 0.786 nan 8.380 nan 0.000 0.518 195 L N 2.211 123.519 121.223 0.142 0.000 2.325 195 L HA 0.491 4.824 4.340 -0.012 0.000 0.279 195 L C 0.444 177.360 176.870 0.077 0.000 1.054 195 L CA -0.395 54.505 54.840 0.100 0.000 0.804 195 L CB 1.604 43.726 42.059 0.105 0.000 1.200 195 L HN 0.586 nan 8.230 nan 0.000 0.436 196 S N 1.047 116.774 115.700 0.044 0.000 2.651 196 S HA 0.618 5.081 4.470 -0.012 0.000 0.279 196 S C -0.820 173.791 174.600 0.017 0.000 1.148 196 S CA -1.186 57.034 58.200 0.034 0.000 0.837 196 S CB 2.118 65.335 63.200 0.028 0.000 1.138 196 S HN 0.469 nan 8.310 nan 0.000 0.478 197 K N 0.000 120.409 120.400 0.014 0.000 2.780 197 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 197 K CA 0.000 56.291 56.287 0.006 0.000 0.838 197 K CB 0.000 32.504 32.500 0.007 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543