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 2b0v_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPNVTVAAVI EQDDKYLLVE EIPRGTAIKL NQPAGHLEPG ESIIQACSRE DATA SEQUENCE VLEETGHSFL PEVLTGIYHW TCASNGTTYL RFTFSGQVVS FDPDRKLDTG DATA SEQUENCE IVRAAWFSID EIRAKQAXHR TPLVXQCIED YHAGKRYPLD ILQYYDGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.553 176.600 -0.079 0.000 0.988 4 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 4 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 5 P HA 0.201 nan 4.420 nan 0.000 0.272 5 P C -0.605 176.619 177.300 -0.126 0.000 1.223 5 P CA -0.046 62.968 63.100 -0.144 0.000 0.784 5 P CB 0.437 32.041 31.700 -0.160 0.000 0.923 6 N N 0.644 119.222 118.700 -0.204 0.000 2.444 6 N HA 0.174 4.921 4.740 0.011 0.000 0.271 6 N C -0.438 175.061 175.510 -0.018 0.000 1.069 6 N CA -0.333 52.655 53.050 -0.102 0.000 0.965 6 N CB 1.347 39.746 38.487 -0.147 0.000 1.092 6 N HN 0.158 nan 8.380 nan 0.000 0.476 7 V N 2.374 122.318 119.914 0.050 0.000 2.461 7 V HA 0.272 4.399 4.120 0.011 0.000 0.275 7 V C 0.795 176.948 176.094 0.097 0.000 1.047 7 V CA -0.221 62.161 62.300 0.136 0.000 0.955 7 V CB 0.953 32.868 31.823 0.152 0.000 0.988 7 V HN 0.778 nan 8.190 nan 0.000 0.471 8 T N 2.101 116.757 114.554 0.171 0.000 2.907 8 T HA 0.878 5.235 4.350 0.011 0.000 0.290 8 T C -0.585 174.264 174.700 0.247 0.000 1.066 8 T CA -0.690 61.471 62.100 0.101 0.000 1.012 8 T CB 1.997 70.873 68.868 0.014 0.000 1.184 8 T HN 0.818 nan 8.240 nan 0.000 0.522 9 V N -2.519 117.510 119.914 0.192 0.000 3.078 9 V HA 1.042 5.168 4.120 0.011 0.000 0.311 9 V C -0.623 175.571 176.094 0.167 0.000 1.138 9 V CA -1.139 61.320 62.300 0.265 0.000 1.007 9 V CB 1.027 33.002 31.823 0.253 0.000 1.045 9 V HN 1.691 nan 8.190 nan 0.000 0.432 10 A N 1.696 124.628 122.820 0.187 0.000 2.594 10 A HA 1.027 5.353 4.320 0.011 0.000 0.295 10 A C -0.507 177.114 177.584 0.062 0.000 1.071 10 A CA -0.294 51.777 52.037 0.057 0.000 0.685 10 A CB 1.699 20.698 19.000 -0.001 0.000 1.285 10 A HN 2.509 nan 8.150 nan 0.000 0.405 11 A N 0.818 123.582 122.820 -0.093 0.000 2.318 11 A HA 0.660 4.986 4.320 0.011 0.000 0.317 11 A C -0.825 176.674 177.584 -0.143 0.000 1.159 11 A CA -0.454 51.480 52.037 -0.171 0.000 0.799 11 A CB 1.051 19.669 19.000 -0.637 0.000 1.194 11 A HN 1.341 nan 8.150 nan 0.000 0.479 12 V N 4.245 124.129 119.914 -0.051 0.000 2.334 12 V HA 0.297 4.424 4.120 0.011 0.000 0.267 12 V C -0.347 175.708 176.094 -0.065 0.000 1.040 12 V CA 0.186 62.425 62.300 -0.102 0.000 0.866 12 V CB 0.327 32.029 31.823 -0.201 0.000 1.019 12 V HN 0.684 nan 8.190 nan 0.000 0.468 13 I N 4.819 125.377 120.570 -0.021 0.000 2.390 13 I HA 0.438 4.614 4.170 0.011 0.000 0.283 13 I C -0.021 176.141 176.117 0.076 0.000 1.016 13 I CA -0.092 61.237 61.300 0.049 0.000 1.151 13 I CB 1.346 39.328 38.000 -0.030 0.000 1.293 13 I HN 0.522 nan 8.210 nan 0.000 0.458 14 E N 7.484 127.694 120.200 0.017 0.000 2.176 14 E HA 0.392 4.748 4.350 0.011 0.000 0.267 14 E C -1.512 175.109 176.600 0.035 0.000 0.893 14 E CA -0.566 55.744 56.400 -0.151 0.000 0.761 14 E CB 2.185 31.706 29.700 -0.299 0.000 1.133 14 E HN 0.595 nan 8.360 nan 0.000 0.409 15 Q N 4.004 123.810 119.800 0.010 0.000 2.269 15 Q HA 0.196 4.542 4.340 0.011 0.000 0.263 15 Q C -1.291 174.600 176.000 -0.181 0.000 0.983 15 Q CA -0.456 55.281 55.803 -0.110 0.000 0.777 15 Q CB 0.859 29.422 28.738 -0.292 0.000 1.273 15 Q HN 0.533 nan 8.270 nan 0.000 0.440 16 D N 4.036 124.362 120.400 -0.123 0.000 2.686 16 D HA -0.213 4.434 4.640 0.011 0.000 0.235 16 D C -0.701 175.550 176.300 -0.081 0.000 1.160 16 D CA 1.754 55.692 54.000 -0.103 0.000 0.645 16 D CB -0.707 40.013 40.800 -0.133 0.000 1.039 16 D HN 0.950 nan 8.370 nan 0.000 0.423 17 D N -2.212 118.142 120.400 -0.076 0.000 3.076 17 D HA -0.204 4.442 4.640 0.011 0.000 0.218 17 D C 0.200 176.469 176.300 -0.053 0.000 1.156 17 D CA 1.182 55.157 54.000 -0.042 0.000 0.921 17 D CB -0.784 40.040 40.800 0.039 0.000 1.113 17 D HN 0.520 nan 8.370 nan 0.000 0.418 18 K N -0.327 120.016 120.400 -0.095 0.000 2.267 18 K HA 0.589 4.916 4.320 0.011 0.000 0.246 18 K C -0.675 175.967 176.600 0.070 0.000 0.954 18 K CA -0.610 55.726 56.287 0.081 0.000 0.824 18 K CB 1.626 34.235 32.500 0.182 0.000 1.167 18 K HN -0.109 nan 8.250 nan 0.000 0.431 19 Y N 0.918 121.428 120.300 0.351 0.000 2.393 19 Y HA 0.279 4.835 4.550 0.010 0.000 0.341 19 Y C -0.320 175.544 175.900 -0.059 0.000 0.988 19 Y CA -1.140 57.061 58.100 0.168 0.000 1.078 19 Y CB 1.340 39.822 38.460 0.037 0.000 1.203 19 Y HN 0.337 nan 8.280 nan 0.000 0.453 20 L N 5.245 126.195 121.223 -0.456 0.000 2.385 20 L HA 0.412 4.759 4.340 0.011 0.000 0.281 20 L C -1.155 175.480 176.870 -0.391 0.000 1.106 20 L CA 0.310 54.592 54.840 -0.930 0.000 0.856 20 L CB -0.585 40.615 42.059 -1.431 0.000 1.186 20 L HN 0.555 nan 8.230 nan 0.000 0.453 21 L N 5.040 126.150 121.223 -0.188 0.000 2.283 21 L HA 0.750 5.097 4.340 0.011 0.000 0.259 21 L C -0.696 176.126 176.870 -0.080 0.000 1.027 21 L CA -1.287 53.467 54.840 -0.143 0.000 0.828 21 L CB 2.202 44.129 42.059 -0.221 0.000 1.380 21 L HN 0.393 nan 8.230 nan 0.000 0.425 22 V N -2.273 117.571 119.914 -0.116 0.000 2.628 22 V HA 0.543 4.670 4.120 0.011 0.000 0.306 22 V C -0.639 175.419 176.094 -0.059 0.000 1.045 22 V CA -0.688 61.578 62.300 -0.055 0.000 0.905 22 V CB 1.714 33.499 31.823 -0.063 0.000 0.997 22 V HN 0.743 nan 8.190 nan 0.000 0.436 23 E N 3.542 123.748 120.200 0.009 0.000 2.174 23 E HA 0.525 4.881 4.350 0.011 0.000 0.282 23 E C -0.587 176.013 176.600 -0.001 0.000 0.992 23 E CA -0.372 56.028 56.400 -0.000 0.000 0.803 23 E CB 1.407 31.141 29.700 0.057 0.000 1.090 23 E HN 0.947 nan 8.360 nan 0.000 0.396 24 E N 2.809 123.000 120.200 -0.015 0.000 2.408 24 E HA 0.483 4.840 4.350 0.011 0.000 0.275 24 E C -0.900 175.698 176.600 -0.003 0.000 0.935 24 E CA -0.854 55.541 56.400 -0.008 0.000 0.775 24 E CB 1.409 31.098 29.700 -0.017 0.000 1.277 24 E HN 0.325 nan 8.360 nan 0.000 0.455 25 I N 2.602 123.175 120.570 0.004 0.000 2.428 25 I HA 0.227 4.404 4.170 0.011 0.000 0.279 25 I C -1.955 174.167 176.117 0.009 0.000 1.040 25 I CA -2.055 59.249 61.300 0.007 0.000 1.171 25 I CB 1.355 39.361 38.000 0.010 0.000 1.312 25 I HN 0.446 nan 8.210 nan 0.000 0.470 26 P HA -0.033 nan 4.420 nan 0.000 0.220 26 P C -0.181 177.130 177.300 0.019 0.000 1.152 26 P CA 0.924 64.034 63.100 0.017 0.000 0.812 26 P CB 0.219 31.932 31.700 0.022 0.000 0.792 27 R N -3.289 117.221 120.500 0.017 0.000 2.692 27 R HA 0.526 4.872 4.340 0.011 0.000 0.269 27 R C 0.307 176.615 176.300 0.014 0.000 1.030 27 R CA -0.275 55.835 56.100 0.016 0.000 0.882 27 R CB 0.255 30.567 30.300 0.021 0.000 1.250 27 R HN 0.072 nan 8.270 nan 0.000 0.465 28 G N 0.390 109.197 108.800 0.012 0.000 2.622 28 G HA2 -0.438 3.529 3.960 0.011 0.000 0.307 28 G HA3 -0.438 3.529 3.960 0.011 0.000 0.307 28 G C 0.563 175.469 174.900 0.010 0.000 1.226 28 G CA 1.103 46.209 45.100 0.010 0.000 0.997 28 G HN 0.915 nan 8.290 nan 0.000 0.551 29 T N 0.023 114.582 114.554 0.009 0.000 2.986 29 T HA 0.605 4.961 4.350 0.011 0.000 0.264 29 T C 1.085 175.791 174.700 0.009 0.000 0.964 29 T CA 1.398 63.503 62.100 0.009 0.000 0.895 29 T CB -0.402 68.471 68.868 0.009 0.000 1.163 29 T HN 1.820 nan 8.240 nan 0.000 0.517 30 A N 1.963 124.788 122.820 0.009 0.000 2.454 30 A HA 0.565 4.892 4.320 0.011 0.000 0.260 30 A C 0.085 177.673 177.584 0.006 0.000 1.106 30 A CA -0.252 51.790 52.037 0.007 0.000 0.780 30 A CB -0.361 18.643 19.000 0.006 0.000 1.044 30 A HN 0.629 nan 8.150 nan 0.000 0.498 31 I N 3.197 123.771 120.570 0.006 0.000 2.496 31 I HA 0.184 4.361 4.170 0.011 0.000 0.285 31 I C 0.211 176.326 176.117 -0.004 0.000 1.080 31 I CA 0.038 61.341 61.300 0.005 0.000 1.404 31 I CB 0.678 38.686 38.000 0.013 0.000 1.403 31 I HN 0.506 nan 8.210 nan 0.000 0.539 32 K N 5.893 126.285 120.400 -0.014 0.000 2.385 32 K HA 0.566 4.892 4.320 0.011 0.000 0.248 32 K C -1.085 175.477 176.600 -0.064 0.000 0.955 32 K CA -1.049 55.221 56.287 -0.028 0.000 0.816 32 K CB 2.640 35.125 32.500 -0.025 0.000 1.250 32 K HN 0.292 nan 8.250 nan 0.000 0.434 33 L N 2.010 123.173 121.223 -0.099 0.000 2.325 33 L HA 0.506 4.853 4.340 0.011 0.000 0.279 33 L C -0.653 176.057 176.870 -0.266 0.000 1.054 33 L CA 0.119 54.827 54.840 -0.219 0.000 0.804 33 L CB 0.853 42.729 42.059 -0.305 0.000 1.200 33 L HN 0.655 nan 8.230 nan 0.000 0.436 34 N N 1.381 119.912 118.700 -0.282 0.000 2.710 34 N HA 0.318 5.064 4.740 0.011 0.000 0.257 34 N C -1.409 173.943 175.510 -0.263 0.000 1.327 34 N CA -0.621 52.269 53.050 -0.267 0.000 0.861 34 N CB 1.408 39.792 38.487 -0.172 0.000 1.532 34 N HN 0.529 nan 8.380 nan 0.000 0.499 35 Q N 0.702 120.347 119.800 -0.258 0.000 2.474 35 Q HA 0.334 4.681 4.340 0.011 0.000 0.256 35 Q C -2.142 173.752 176.000 -0.176 0.000 1.048 35 Q CA -0.677 54.993 55.803 -0.222 0.000 0.922 35 Q CB 0.032 28.646 28.738 -0.206 0.000 1.288 35 Q HN 0.373 nan 8.270 nan 0.000 0.484 36 P HA 0.137 nan 4.420 nan 0.000 0.262 36 P C -1.495 175.732 177.300 -0.122 0.000 1.199 36 P CA 0.549 63.557 63.100 -0.154 0.000 0.763 36 P CB 0.579 32.153 31.700 -0.210 0.000 0.790 37 A N 2.867 125.645 122.820 -0.069 0.000 2.601 37 A HA 0.881 5.207 4.320 0.011 0.000 0.291 37 A C -0.576 177.019 177.584 0.019 0.000 1.075 37 A CA -0.013 52.008 52.037 -0.026 0.000 0.671 37 A CB 1.501 20.478 19.000 -0.039 0.000 1.277 37 A HN 0.661 nan 8.150 nan 0.000 0.417 38 G N -0.695 108.141 108.800 0.060 0.000 2.320 38 G HA2 0.520 4.487 3.960 0.011 0.000 0.296 38 G HA3 0.520 4.487 3.960 0.011 0.000 0.296 38 G C -1.790 173.204 174.900 0.156 0.000 1.306 38 G CA -0.828 44.355 45.100 0.137 0.000 0.836 38 G HN 1.029 nan 8.290 nan 0.000 0.517 39 H N -0.621 118.495 119.070 0.077 0.000 2.582 39 H HA 0.491 5.053 4.556 0.010 0.000 0.345 39 H C 0.677 176.046 175.328 0.068 0.000 1.104 39 H CA -0.255 55.849 56.048 0.095 0.000 1.390 39 H CB 1.481 31.295 29.762 0.087 0.000 1.461 39 H HN 0.499 nan 8.280 nan 0.000 0.551 40 L N 2.648 123.959 121.223 0.146 0.000 2.525 40 L HA 0.041 4.387 4.340 0.011 0.000 0.278 40 L C -0.014 176.915 176.870 0.098 0.000 1.218 40 L CA 0.541 55.433 54.840 0.086 0.000 0.878 40 L CB 0.099 42.188 42.059 0.049 0.000 1.127 40 L HN 0.680 nan 8.230 nan 0.000 0.492 41 E N 5.515 125.750 120.200 0.059 0.000 2.222 41 E HA 0.454 4.810 4.350 0.011 0.000 0.267 41 E C -2.313 174.311 176.600 0.040 0.000 0.963 41 E CA -2.025 54.406 56.400 0.051 0.000 0.837 41 E CB 0.774 30.497 29.700 0.038 0.000 1.183 41 E HN 0.506 nan 8.360 nan 0.000 0.403 42 P HA 0.044 nan 4.420 nan 0.000 0.268 42 P C 0.394 177.728 177.300 0.055 0.000 1.208 42 P CA 0.465 63.596 63.100 0.051 0.000 0.777 42 P CB 0.371 32.097 31.700 0.044 0.000 0.875 43 G N -0.010 108.842 108.800 0.087 0.000 2.136 43 G HA2 -0.185 3.781 3.960 0.011 0.000 0.242 43 G HA3 -0.185 3.781 3.960 0.011 0.000 0.242 43 G C -0.171 174.792 174.900 0.106 0.000 0.989 43 G CA 0.349 45.514 45.100 0.108 0.000 0.682 43 G HN 0.789 nan 8.290 nan 0.000 0.522 44 E N -0.472 119.754 120.200 0.043 0.000 2.408 44 E HA 0.696 5.052 4.350 0.011 0.000 0.275 44 E C 0.166 176.498 176.600 -0.446 0.000 0.935 44 E CA -0.378 55.943 56.400 -0.132 0.000 0.775 44 E CB 1.317 30.954 29.700 -0.105 0.000 1.277 44 E HN 0.612 nan 8.360 nan 0.000 0.455 45 S N 1.269 116.437 115.700 -0.886 0.000 2.624 45 S HA 0.243 4.720 4.470 0.011 0.000 0.263 45 S C 1.202 175.520 174.600 -0.470 0.000 1.287 45 S CA -0.693 56.858 58.200 -1.081 0.000 0.990 45 S CB 0.482 63.017 63.200 -1.109 0.000 0.950 45 S HN 0.624 nan 8.310 nan 0.000 0.561 46 I N 0.587 120.938 120.570 -0.366 0.000 2.252 46 I HA -0.137 4.039 4.170 0.011 0.000 0.245 46 I C 2.151 178.116 176.117 -0.253 0.000 1.102 46 I CA 1.212 62.358 61.300 -0.256 0.000 1.385 46 I CB -0.370 37.418 38.000 -0.354 0.000 1.064 46 I HN 0.657 nan 8.210 nan 0.000 0.414 47 I N 0.204 120.568 120.570 -0.344 0.000 2.226 47 I HA -0.295 3.881 4.170 0.011 0.000 0.245 47 I C 2.583 178.503 176.117 -0.329 0.000 1.100 47 I CA 1.194 62.174 61.300 -0.533 0.000 1.374 47 I CB -0.394 37.360 38.000 -0.410 0.000 1.057 47 I HN 0.312 nan 8.210 nan 0.000 0.413 48 Q N 0.484 120.133 119.800 -0.252 0.000 2.167 48 Q HA -0.118 4.229 4.340 0.011 0.000 0.202 48 Q C 2.440 178.371 176.000 -0.114 0.000 0.970 48 Q CA 1.589 57.295 55.803 -0.161 0.000 0.855 48 Q CB -0.409 28.231 28.738 -0.163 0.000 0.911 48 Q HN 0.569 nan 8.270 nan 0.000 0.438 49 A N 0.452 123.194 122.820 -0.130 0.000 1.902 49 A HA -0.211 4.116 4.320 0.011 0.000 0.217 49 A C 2.505 180.067 177.584 -0.036 0.000 1.181 49 A CA 1.550 53.550 52.037 -0.063 0.000 0.623 49 A CB -1.189 17.782 19.000 -0.048 0.000 0.818 49 A HN 0.512 nan 8.150 nan 0.000 0.443 50 C N -0.629 118.634 119.300 -0.062 0.000 2.432 50 C HA -0.073 4.393 4.460 0.011 0.000 0.277 50 C C 3.121 178.087 174.990 -0.039 0.000 1.249 50 C CA 1.728 60.723 59.018 -0.038 0.000 1.725 50 C CB -1.279 26.413 27.740 -0.080 0.000 2.028 50 C HN 0.566 nan 8.230 nan 0.000 0.477 51 S N -0.080 115.653 115.700 0.054 0.000 2.382 51 S HA -0.168 4.309 4.470 0.011 0.000 0.228 51 S C 1.986 176.622 174.600 0.060 0.000 1.027 51 S CA 1.471 59.768 58.200 0.163 0.000 0.991 51 S CB -0.515 62.780 63.200 0.159 0.000 0.823 51 S HN 0.742 nan 8.310 nan 0.000 0.469 52 R N 1.330 121.840 120.500 0.018 0.000 2.073 52 R HA -0.103 4.244 4.340 0.011 0.000 0.234 52 R C 1.932 178.236 176.300 0.006 0.000 1.134 52 R CA 1.379 57.487 56.100 0.013 0.000 0.952 52 R CB -0.154 30.148 30.300 0.002 0.000 0.850 52 R HN 0.231 nan 8.270 nan 0.000 0.433 53 E N 0.250 120.442 120.200 -0.012 0.000 2.077 53 E HA -0.137 4.219 4.350 0.011 0.000 0.193 53 E C 2.111 178.680 176.600 -0.051 0.000 0.989 53 E CA 1.258 57.644 56.400 -0.023 0.000 0.800 53 E CB -0.223 29.464 29.700 -0.023 0.000 0.746 53 E HN 0.228 nan 8.360 nan 0.000 0.452 54 V N 1.635 121.487 119.914 -0.104 0.000 2.287 54 V HA -0.260 3.867 4.120 0.011 0.000 0.248 54 V C 2.521 178.621 176.094 0.011 0.000 1.053 54 V CA 1.679 63.907 62.300 -0.121 0.000 1.027 54 V CB -0.607 31.066 31.823 -0.250 0.000 0.646 54 V HN 0.175 nan 8.190 nan 0.000 0.447 55 L N 0.330 121.584 121.223 0.052 0.000 2.017 55 L HA -0.158 4.189 4.340 0.011 0.000 0.208 55 L C 2.394 179.304 176.870 0.067 0.000 1.073 55 L CA 1.971 56.863 54.840 0.087 0.000 0.745 55 L CB -0.748 41.358 42.059 0.078 0.000 0.894 55 L HN 0.374 nan 8.230 nan 0.000 0.432 56 E N -0.750 119.473 120.200 0.039 0.000 2.204 56 E HA -0.180 4.177 4.350 0.011 0.000 0.194 56 E C 1.854 178.474 176.600 0.034 0.000 0.989 56 E CA 1.286 57.705 56.400 0.032 0.000 0.824 56 E CB 0.007 29.720 29.700 0.022 0.000 0.756 56 E HN 0.653 nan 8.360 nan 0.000 0.477 57 E N -0.533 119.683 120.200 0.026 0.000 2.364 57 E HA -0.029 4.327 4.350 0.011 0.000 0.196 57 E C 1.719 178.344 176.600 0.041 0.000 0.990 57 E CA 1.210 57.621 56.400 0.018 0.000 0.886 57 E CB 0.586 30.276 29.700 -0.016 0.000 0.866 57 E HN 0.228 nan 8.360 nan 0.000 0.493 58 T N -4.115 110.490 114.554 0.085 0.000 2.986 58 T HA 0.271 4.628 4.350 0.011 0.000 0.264 58 T C 1.527 176.457 174.700 0.382 0.000 0.964 58 T CA 0.561 62.769 62.100 0.181 0.000 0.895 58 T CB 0.928 69.852 68.868 0.092 0.000 1.163 58 T HN 0.173 nan 8.240 nan 0.000 0.517 59 G N 1.356 110.314 108.800 0.263 0.000 2.168 59 G HA2 -0.231 3.735 3.960 0.011 0.000 0.263 59 G HA3 -0.231 3.735 3.960 0.011 0.000 0.263 59 G C -0.229 174.820 174.900 0.249 0.000 0.977 59 G CA 0.469 45.698 45.100 0.215 0.000 0.659 59 G HN 0.798 nan 8.290 nan 0.000 0.533 60 H N 0.161 119.391 119.070 0.268 0.000 2.463 60 H HA 0.672 5.234 4.556 0.010 0.000 0.332 60 H C 0.445 175.883 175.328 0.183 0.000 1.127 60 H CA 0.228 56.438 56.048 0.269 0.000 1.238 60 H CB 1.686 31.568 29.762 0.199 0.000 1.478 60 H HN 0.188 nan 8.280 nan 0.000 0.499 61 S N 2.505 118.372 115.700 0.278 0.000 2.565 61 S HA 0.308 4.784 4.470 0.011 0.000 0.274 61 S C -0.773 174.006 174.600 0.298 0.000 1.309 61 S CA -0.521 57.813 58.200 0.224 0.000 1.043 61 S CB 0.054 63.340 63.200 0.144 0.000 0.939 61 S HN 0.409 nan 8.310 nan 0.000 0.504 62 F N 4.374 124.367 119.950 0.071 0.000 2.480 62 F HA 0.683 5.218 4.527 0.013 0.000 0.329 62 F C -1.032 174.785 175.800 0.028 0.000 1.091 62 F CA -1.340 56.692 58.000 0.053 0.000 0.972 62 F CB 1.482 40.498 39.000 0.027 0.000 1.150 62 F HN 0.475 nan 8.300 nan 0.000 0.467 63 L N 8.382 129.291 121.223 -0.522 0.000 2.337 63 L HA 0.570 4.916 4.340 0.011 0.000 0.269 63 L C -2.554 173.748 176.870 -0.947 0.000 1.018 63 L CA -2.163 52.360 54.840 -0.528 0.000 0.876 63 L CB 0.782 42.691 42.059 -0.250 0.000 1.236 63 L HN 0.371 nan 8.230 nan 0.000 0.436 64 P HA 0.193 nan 4.420 nan 0.000 0.271 64 P C -0.430 176.717 177.300 -0.255 0.000 1.216 64 P CA 0.058 62.779 63.100 -0.632 0.000 0.776 64 P CB 0.900 32.433 31.700 -0.278 0.000 0.881 65 E N 0.667 120.821 120.200 -0.077 0.000 2.357 65 E HA 0.140 4.496 4.350 0.011 0.000 0.202 65 E C 0.158 176.828 176.600 0.117 0.000 0.855 65 E CA 0.156 56.565 56.400 0.014 0.000 1.048 65 E CB 0.559 30.272 29.700 0.023 0.000 1.037 65 E HN 0.346 nan 8.360 nan 0.000 0.499 66 V N -0.555 119.492 119.914 0.220 0.000 3.114 66 V HA 0.500 4.626 4.120 0.011 0.000 0.308 66 V C -1.125 175.209 176.094 0.399 0.000 1.168 66 V CA -1.364 61.094 62.300 0.264 0.000 1.015 66 V CB 2.004 33.937 31.823 0.183 0.000 1.050 66 V HN 0.052 nan 8.190 nan 0.000 0.433 67 L N 2.697 124.122 121.223 0.335 0.000 2.326 67 L HA 0.672 5.018 4.340 0.011 0.000 0.278 67 L C 1.311 178.318 176.870 0.228 0.000 1.092 67 L CA 1.329 56.259 54.840 0.151 0.000 0.810 67 L CB 1.804 43.939 42.059 0.127 0.000 1.153 67 L HN 1.099 nan 8.230 nan 0.000 0.439 68 T N 0.317 114.961 114.554 0.150 0.000 2.990 68 T HA 0.600 4.957 4.350 0.011 0.000 0.249 68 T C 0.586 175.437 174.700 0.252 0.000 1.039 68 T CA 0.226 62.474 62.100 0.246 0.000 1.036 68 T CB 0.144 69.176 68.868 0.273 0.000 0.994 68 T HN 0.890 nan 8.240 nan 0.000 0.489 69 G N 0.423 109.248 108.800 0.041 0.000 2.411 69 G HA2 0.514 4.481 3.960 0.011 0.000 0.295 69 G HA3 0.514 4.481 3.960 0.011 0.000 0.295 69 G C -2.135 172.458 174.900 -0.512 0.000 1.542 69 G CA -1.072 43.867 45.100 -0.268 0.000 0.814 69 G HN 0.330 nan 8.290 nan 0.000 0.557 70 I N 0.732 120.847 120.570 -0.759 0.000 2.418 70 I HA 0.402 4.579 4.170 0.011 0.000 0.287 70 I C -1.211 174.491 176.117 -0.692 0.000 1.008 70 I CA -0.784 60.090 61.300 -0.710 0.000 1.104 70 I CB 1.885 39.434 38.000 -0.753 0.000 1.264 70 I HN 0.417 nan 8.210 nan 0.000 0.438 71 Y N 4.295 124.536 120.300 -0.100 0.000 2.335 71 Y HA 0.373 4.931 4.550 0.013 0.000 0.338 71 Y C -0.016 176.087 175.900 0.338 0.000 0.977 71 Y CA -0.628 57.514 58.100 0.069 0.000 1.114 71 Y CB 1.230 39.663 38.460 -0.044 0.000 1.182 71 Y HN 0.493 nan 8.280 nan 0.000 0.463 72 H N 4.771 124.032 119.070 0.319 0.000 2.685 72 H HA 0.405 4.967 4.556 0.010 0.000 0.307 72 H C -1.379 174.209 175.328 0.433 0.000 1.017 72 H CA -0.944 55.278 56.048 0.289 0.000 1.237 72 H CB 0.698 30.512 29.762 0.087 0.000 1.409 72 H HN 0.889 nan 8.280 nan 0.000 0.488 73 W N 3.705 125.160 121.300 0.259 0.000 3.042 73 W HA 0.505 5.169 4.660 0.008 0.000 0.342 73 W C -1.947 174.678 176.519 0.177 0.000 1.240 73 W CA -0.923 56.495 57.345 0.122 0.000 1.166 73 W CB 1.084 30.604 29.460 0.101 0.000 1.469 73 W HN 0.258 nan 8.180 nan 0.000 0.579 74 T N 2.272 116.807 114.554 -0.031 0.000 2.792 74 T HA 0.246 4.603 4.350 0.011 0.000 0.280 74 T C -0.881 173.842 174.700 0.039 0.000 0.990 74 T CA -0.409 61.608 62.100 -0.138 0.000 0.960 74 T CB 0.978 69.817 68.868 -0.048 0.000 0.939 74 T HN 0.679 nan 8.240 nan 0.000 0.439 75 C N 4.089 123.402 119.300 0.021 0.000 2.442 75 C HA 0.580 5.046 4.460 0.011 0.000 0.362 75 C C 1.936 176.999 174.990 0.121 0.000 1.242 75 C CA -0.380 58.763 59.018 0.208 0.000 1.741 75 C CB -1.836 26.085 27.740 0.302 0.000 2.378 75 C HN 1.053 nan 8.230 nan 0.000 0.549 76 A N 4.507 127.398 122.820 0.119 0.000 1.972 76 A HA -0.099 4.228 4.320 0.011 0.000 0.219 76 A C 2.324 179.943 177.584 0.058 0.000 1.169 76 A CA 2.196 54.276 52.037 0.071 0.000 0.635 76 A CB -0.734 18.305 19.000 0.065 0.000 0.810 76 A HN 1.338 nan 8.150 nan 0.000 0.446 77 S N 1.166 116.910 115.700 0.072 0.000 2.402 77 S HA -0.170 4.306 4.470 0.011 0.000 0.229 77 S C 1.321 175.953 174.600 0.053 0.000 1.021 77 S CA 1.338 59.573 58.200 0.058 0.000 0.974 77 S CB -0.448 62.790 63.200 0.063 0.000 0.800 77 S HN 0.780 nan 8.310 nan 0.000 0.484 78 N N 0.267 119.007 118.700 0.067 0.000 2.177 78 N HA 0.243 4.990 4.740 0.011 0.000 0.218 78 N C 1.134 176.655 175.510 0.019 0.000 1.182 78 N CA 0.470 53.552 53.050 0.053 0.000 0.882 78 N CB -0.183 38.355 38.487 0.086 0.000 1.052 78 N HN 0.544 nan 8.380 nan 0.000 0.519 79 G N -0.296 108.511 108.800 0.011 0.000 2.175 79 G HA2 -0.286 3.680 3.960 0.011 0.000 0.265 79 G HA3 -0.286 3.680 3.960 0.011 0.000 0.265 79 G C -0.179 174.672 174.900 -0.082 0.000 0.979 79 G CA 0.981 46.066 45.100 -0.024 0.000 0.663 79 G HN 0.486 nan 8.290 nan 0.000 0.533 80 T N 1.582 116.063 114.554 -0.120 0.000 2.799 80 T HA 0.549 4.906 4.350 0.011 0.000 0.286 80 T C 0.391 174.774 174.700 -0.528 0.000 0.973 80 T CA 0.238 62.144 62.100 -0.324 0.000 1.035 80 T CB 1.590 70.214 68.868 -0.406 0.000 0.932 80 T HN 0.183 nan 8.240 nan 0.000 0.469 81 T N 3.754 117.994 114.554 -0.522 0.000 2.845 81 T HA 0.486 4.843 4.350 0.011 0.000 0.288 81 T C -0.878 173.393 174.700 -0.715 0.000 0.980 81 T CA -0.240 61.577 62.100 -0.472 0.000 1.071 81 T CB 0.217 68.981 68.868 -0.174 0.000 0.941 81 T HN 0.410 nan 8.240 nan 0.000 0.487 82 Y N 1.206 121.171 120.300 -0.557 0.000 2.499 82 Y HA 0.580 5.137 4.550 0.011 0.000 0.347 82 Y C -0.166 175.584 175.900 -0.250 0.000 0.987 82 Y CA -1.262 56.505 58.100 -0.556 0.000 1.044 82 Y CB 1.589 39.351 38.460 -1.164 0.000 1.245 82 Y HN 0.359 nan 8.280 nan 0.000 0.461 83 L N 3.699 124.971 121.223 0.081 0.000 2.353 83 L HA 0.500 4.847 4.340 0.011 0.000 0.270 83 L C -0.462 176.551 176.870 0.237 0.000 1.003 83 L CA -0.523 54.385 54.840 0.114 0.000 0.862 83 L CB 1.345 43.418 42.059 0.022 0.000 1.221 83 L HN 0.548 nan 8.230 nan 0.000 0.430 84 R N 3.691 124.390 120.500 0.333 0.000 2.215 84 R HA 0.406 4.753 4.340 0.011 0.000 0.336 84 R C -1.269 175.136 176.300 0.175 0.000 0.996 84 R CA -0.480 55.835 56.100 0.358 0.000 0.847 84 R CB 0.631 31.208 30.300 0.462 0.000 1.127 84 R HN 0.268 nan 8.270 nan 0.000 0.465 85 F N 2.739 122.765 119.950 0.126 0.000 2.424 85 F HA 0.229 4.761 4.527 0.010 0.000 0.356 85 F C 0.467 176.206 175.800 -0.101 0.000 1.110 85 F CA 0.047 58.028 58.000 -0.031 0.000 1.161 85 F CB 1.877 40.902 39.000 0.042 0.000 1.115 85 F HN 0.334 nan 8.300 nan 0.000 0.507 86 T N 4.693 119.176 114.554 -0.118 0.000 2.797 86 T HA 0.579 4.935 4.350 0.011 0.000 0.279 86 T C -0.812 173.726 174.700 -0.271 0.000 0.991 86 T CA -0.482 61.605 62.100 -0.021 0.000 0.979 86 T CB 0.699 69.666 68.868 0.165 0.000 0.943 86 T HN 0.163 nan 8.240 nan 0.000 0.444 87 F N 0.848 120.928 119.950 0.217 0.000 2.561 87 F HA 0.677 5.210 4.527 0.010 0.000 0.321 87 F C 0.653 176.618 175.800 0.273 0.000 1.065 87 F CA -0.940 57.221 58.000 0.267 0.000 0.934 87 F CB 2.066 41.263 39.000 0.329 0.000 1.215 87 F HN 0.441 nan 8.300 nan 0.000 0.471 88 S N 0.397 116.383 115.700 0.477 0.000 2.578 88 S HA 0.935 5.412 4.470 0.011 0.000 0.301 88 S C -0.315 174.526 174.600 0.403 0.000 1.091 88 S CA -0.003 58.427 58.200 0.383 0.000 1.032 88 S CB 1.425 64.817 63.200 0.320 0.000 1.064 88 S HN 1.084 nan 8.310 nan 0.000 0.508 89 G N 1.941 110.968 108.800 0.379 0.000 2.489 89 G HA2 0.397 4.364 3.960 0.011 0.000 0.305 89 G HA3 0.397 4.364 3.960 0.011 0.000 0.305 89 G C -2.050 172.923 174.900 0.121 0.000 1.311 89 G CA -0.719 44.386 45.100 0.009 0.000 0.813 89 G HN 0.682 nan 8.290 nan 0.000 0.480 90 Q N -0.750 119.007 119.800 -0.072 0.000 2.214 90 Q HA 0.579 4.925 4.340 0.011 0.000 0.251 90 Q C -0.003 176.103 176.000 0.177 0.000 0.936 90 Q CA -0.955 54.897 55.803 0.081 0.000 0.894 90 Q CB 2.598 31.352 28.738 0.026 0.000 1.252 90 Q HN 0.679 nan 8.270 nan 0.000 0.448 91 V N -0.666 119.411 119.914 0.272 0.000 2.481 91 V HA 0.374 4.500 4.120 0.011 0.000 0.286 91 V C 0.479 176.710 176.094 0.229 0.000 1.042 91 V CA -0.499 61.989 62.300 0.313 0.000 0.928 91 V CB 1.044 33.091 31.823 0.374 0.000 0.986 91 V HN 0.761 nan 8.190 nan 0.000 0.462 92 V N 0.513 120.548 119.914 0.201 0.000 3.432 92 V HA 0.536 4.662 4.120 0.011 0.000 0.298 92 V C 0.490 176.667 176.094 0.139 0.000 1.464 92 V CA 0.707 63.087 62.300 0.134 0.000 1.046 92 V CB -0.406 31.462 31.823 0.075 0.000 0.887 92 V HN 1.334 nan 8.190 nan 0.000 0.441 93 S N -0.201 115.611 115.700 0.187 0.000 2.565 93 S HA 0.817 5.294 4.470 0.011 0.000 0.269 93 S C -1.609 173.120 174.600 0.215 0.000 1.153 93 S CA -0.518 57.779 58.200 0.161 0.000 0.835 93 S CB 2.724 65.979 63.200 0.092 0.000 1.122 93 S HN 0.906 nan 8.310 nan 0.000 0.462 94 F N 1.567 121.480 119.950 -0.063 0.000 2.596 94 F HA 0.723 5.256 4.527 0.009 0.000 0.311 94 F C -1.974 173.741 175.800 -0.141 0.000 1.116 94 F CA -0.779 57.076 58.000 -0.242 0.000 0.957 94 F CB 2.091 40.871 39.000 -0.366 0.000 1.250 94 F HN 0.825 nan 8.300 nan 0.000 0.444 95 D N 7.557 127.424 120.400 -0.889 0.000 2.686 95 D HA 0.441 5.087 4.640 0.011 0.000 0.249 95 D C -2.201 173.483 176.300 -1.027 0.000 1.260 95 D CA -2.324 51.197 54.000 -0.798 0.000 0.910 95 D CB 2.745 43.339 40.800 -0.343 0.000 1.323 95 D HN 0.237 nan 8.370 nan 0.000 0.561 96 P HA -0.028 nan 4.420 nan 0.000 0.225 96 P C 0.299 177.453 177.300 -0.242 0.000 1.148 96 P CA 0.656 63.421 63.100 -0.559 0.000 0.779 96 P CB 0.572 32.123 31.700 -0.248 0.000 0.780 97 D N -0.739 119.525 120.400 -0.227 0.000 2.354 97 D HA 0.031 4.677 4.640 0.011 0.000 0.209 97 D C 0.770 177.014 176.300 -0.093 0.000 1.015 97 D CA 0.177 54.105 54.000 -0.119 0.000 0.867 97 D CB -0.103 40.639 40.800 -0.098 0.000 0.933 97 D HN 0.204 nan 8.370 nan 0.000 0.520 98 R N 2.121 122.547 120.500 -0.123 0.000 2.538 98 R HA 0.022 4.369 4.340 0.011 0.000 0.282 98 R C 0.653 176.937 176.300 -0.026 0.000 1.009 98 R CA 0.255 56.314 56.100 -0.068 0.000 1.063 98 R CB 0.395 30.652 30.300 -0.070 0.000 0.945 98 R HN 0.113 nan 8.270 nan 0.000 0.414 99 K N 3.640 124.034 120.400 -0.010 0.000 2.368 99 K HA 0.175 4.501 4.320 0.011 0.000 0.282 99 K C -0.394 176.219 176.600 0.021 0.000 1.035 99 K CA -0.265 56.025 56.287 0.005 0.000 0.973 99 K CB 0.678 33.179 32.500 0.003 0.000 0.957 99 K HN 0.339 nan 8.250 nan 0.000 0.474 100 L N 2.412 123.654 121.223 0.031 0.000 2.357 100 L HA 0.210 4.556 4.340 0.011 0.000 0.273 100 L C 0.091 176.977 176.870 0.027 0.000 1.080 100 L CA -1.073 53.791 54.840 0.040 0.000 0.803 100 L CB 0.786 42.877 42.059 0.054 0.000 1.174 100 L HN 0.679 nan 8.230 nan 0.000 0.443 101 D N 1.023 121.438 120.400 0.025 0.000 2.478 101 D HA 0.003 4.650 4.640 0.011 0.000 0.234 101 D C 0.100 176.410 176.300 0.017 0.000 1.154 101 D CA 0.410 54.421 54.000 0.018 0.000 0.874 101 D CB 0.591 41.401 40.800 0.017 0.000 1.198 101 D HN 0.446 nan 8.370 nan 0.000 0.455 102 T N 1.062 115.624 114.554 0.013 0.000 2.928 102 T HA 0.408 4.764 4.350 0.011 0.000 0.305 102 T C 1.420 176.127 174.700 0.012 0.000 1.035 102 T CA 0.615 62.722 62.100 0.012 0.000 1.145 102 T CB 0.860 69.734 68.868 0.009 0.000 0.963 102 T HN 0.585 nan 8.240 nan 0.000 0.545 103 G N 2.507 111.315 108.800 0.013 0.000 2.238 103 G HA2 -0.185 3.781 3.960 0.011 0.000 0.217 103 G HA3 -0.185 3.781 3.960 0.011 0.000 0.217 103 G C 0.130 175.038 174.900 0.012 0.000 0.996 103 G CA -0.696 44.411 45.100 0.012 0.000 0.632 103 G HN 0.633 nan 8.290 nan 0.000 0.503 104 I N 2.566 123.145 120.570 0.015 0.000 2.379 104 I HA 0.260 4.436 4.170 0.011 0.000 0.290 104 I C 1.971 178.103 176.117 0.025 0.000 1.063 104 I CA -0.084 61.226 61.300 0.017 0.000 1.351 104 I CB 0.927 38.940 38.000 0.021 0.000 1.410 104 I HN -0.042 nan 8.210 nan 0.000 0.505 105 V N 7.216 127.146 119.914 0.026 0.000 2.302 105 V HA -0.017 4.110 4.120 0.011 0.000 0.243 105 V C 0.906 177.027 176.094 0.045 0.000 1.036 105 V CA 1.276 63.596 62.300 0.034 0.000 1.020 105 V CB -0.341 31.503 31.823 0.035 0.000 0.657 105 V HN 0.887 nan 8.190 nan 0.000 0.453 106 R N -0.529 120.001 120.500 0.050 0.000 2.664 106 R HA 0.727 5.073 4.340 0.011 0.000 0.266 106 R C -1.364 174.968 176.300 0.054 0.000 1.046 106 R CA -0.419 55.717 56.100 0.059 0.000 0.885 106 R CB 1.814 32.152 30.300 0.064 0.000 1.254 106 R HN 0.065 nan 8.270 nan 0.000 0.465 107 A N 1.273 124.116 122.820 0.039 0.000 2.318 107 A HA 0.917 5.244 4.320 0.011 0.000 0.324 107 A C -0.803 176.738 177.584 -0.072 0.000 1.170 107 A CA -0.098 51.927 52.037 -0.019 0.000 0.810 107 A CB 1.533 20.508 19.000 -0.041 0.000 1.198 107 A HN 1.086 nan 8.150 nan 0.000 0.484 108 A N 1.166 123.920 122.820 -0.110 0.000 2.588 108 A HA 0.747 5.074 4.320 0.011 0.000 0.290 108 A C -1.958 175.404 177.584 -0.370 0.000 1.136 108 A CA -0.624 51.269 52.037 -0.240 0.000 0.681 108 A CB 0.642 19.459 19.000 -0.306 0.000 1.282 108 A HN 0.887 nan 8.150 nan 0.000 0.421 109 W N 0.036 121.149 121.300 -0.311 0.000 2.391 109 W HA 0.668 5.335 4.660 0.013 0.000 0.311 109 W C -1.001 175.335 176.519 -0.306 0.000 1.087 109 W CA 0.128 57.368 57.345 -0.176 0.000 1.209 109 W CB 1.078 30.451 29.460 -0.145 0.000 1.273 109 W HN 0.416 nan 8.180 nan 0.000 0.482 110 F N 2.134 122.212 119.950 0.214 0.000 2.520 110 F HA 0.417 4.948 4.527 0.005 0.000 0.322 110 F C 0.760 176.690 175.800 0.217 0.000 1.103 110 F CA -1.169 56.929 58.000 0.163 0.000 0.926 110 F CB 1.595 40.648 39.000 0.089 0.000 1.154 110 F HN 0.243 nan 8.300 nan 0.000 0.453 111 S N 1.952 117.852 115.700 0.333 0.000 2.614 111 S HA 0.194 4.670 4.470 0.011 0.000 0.265 111 S C 1.006 175.772 174.600 0.277 0.000 1.303 111 S CA -0.616 57.745 58.200 0.268 0.000 1.000 111 S CB 1.010 64.308 63.200 0.164 0.000 0.935 111 S HN 0.658 nan 8.310 nan 0.000 0.551 112 I N 1.055 121.776 120.570 0.252 0.000 2.264 112 I HA -0.150 4.026 4.170 0.011 0.000 0.248 112 I C 1.520 177.696 176.117 0.099 0.000 1.111 112 I CA 1.692 63.091 61.300 0.165 0.000 1.382 112 I CB -0.800 37.275 38.000 0.124 0.000 1.060 112 I HN 0.732 nan 8.210 nan 0.000 0.418 113 D N 0.422 120.881 120.400 0.097 0.000 2.117 113 D HA -0.194 4.453 4.640 0.011 0.000 0.197 113 D C 2.167 178.517 176.300 0.083 0.000 0.987 113 D CA 1.459 55.501 54.000 0.069 0.000 0.829 113 D CB -0.174 40.663 40.800 0.061 0.000 0.961 113 D HN 0.507 nan 8.370 nan 0.000 0.460 114 E N -0.085 120.195 120.200 0.133 0.000 2.072 114 E HA -0.093 4.264 4.350 0.011 0.000 0.191 114 E C 2.299 178.979 176.600 0.133 0.000 0.985 114 E CA 0.463 56.966 56.400 0.171 0.000 0.801 114 E CB -0.014 29.867 29.700 0.301 0.000 0.750 114 E HN 0.304 nan 8.360 nan 0.000 0.452 115 I N 0.878 121.515 120.570 0.112 0.000 2.179 115 I HA -0.282 3.894 4.170 0.011 0.000 0.242 115 I C 2.457 178.640 176.117 0.110 0.000 1.088 115 I CA 1.195 62.521 61.300 0.044 0.000 1.357 115 I CB -0.228 37.746 38.000 -0.043 0.000 1.051 115 I HN 0.017 nan 8.210 nan 0.000 0.409 116 R N 0.750 121.279 120.500 0.047 0.000 2.096 116 R HA -0.117 4.229 4.340 0.011 0.000 0.235 116 R C 2.300 178.572 176.300 -0.047 0.000 1.127 116 R CA 1.458 57.553 56.100 -0.008 0.000 0.968 116 R CB -0.456 29.834 30.300 -0.017 0.000 0.861 116 R HN 0.367 nan 8.270 nan 0.000 0.440 117 A N 0.870 123.685 122.820 -0.009 0.000 2.168 117 A HA -0.067 4.260 4.320 0.011 0.000 0.215 117 A C 1.458 179.017 177.584 -0.042 0.000 1.152 117 A CA 0.915 52.940 52.037 -0.020 0.000 0.716 117 A CB 0.046 19.055 19.000 0.014 0.000 0.794 117 A HN 0.140 nan 8.150 nan 0.000 0.465 118 K N -0.837 119.538 120.400 -0.042 0.000 2.397 118 K HA 0.122 4.449 4.320 0.011 0.000 0.202 118 K C 1.454 177.908 176.600 -0.244 0.000 1.022 118 K CA -0.052 56.202 56.287 -0.056 0.000 1.141 118 K CB 0.255 32.760 32.500 0.008 0.000 0.857 118 K HN 0.527 nan 8.250 nan 0.000 0.514 119 Q N 1.227 120.745 119.800 -0.470 0.000 2.112 119 Q HA -0.144 4.202 4.340 0.011 0.000 0.206 119 Q C 0.666 176.328 176.000 -0.563 0.000 0.987 119 Q CA 1.562 56.809 55.803 -0.927 0.000 0.858 119 Q CB -0.009 28.427 28.738 -0.504 0.000 0.905 119 Q HN 0.386 nan 8.270 nan 0.000 0.420 123 R N 1.186 121.674 120.500 -0.020 0.000 2.091 123 R HA -0.062 4.284 4.340 0.011 0.000 0.238 123 R C 0.507 176.790 176.300 -0.027 0.000 1.136 123 R CA 2.277 58.356 56.100 -0.035 0.000 0.959 123 R CB 0.137 30.396 30.300 -0.069 0.000 0.856 123 R HN 0.649 nan 8.270 nan 0.000 0.437 124 T N -5.711 108.802 114.554 -0.069 0.000 2.816 124 T HA 0.387 4.743 4.350 0.011 0.000 0.299 124 T C -2.425 172.181 174.700 -0.157 0.000 1.230 124 T CA -1.699 60.344 62.100 -0.096 0.000 1.007 124 T CB 1.918 70.695 68.868 -0.151 0.000 1.289 124 T HN -0.198 nan 8.240 nan 0.000 0.508 125 P HA 0.053 nan 4.420 nan 0.000 0.225 125 P C 1.400 178.496 177.300 -0.340 0.000 1.148 125 P CA 0.359 63.327 63.100 -0.220 0.000 0.779 125 P CB -0.002 31.570 31.700 -0.213 0.000 0.780 126 L N -1.757 119.149 121.223 -0.528 0.000 2.376 126 L HA 0.007 4.353 4.340 0.011 0.000 0.219 126 L C 1.287 177.845 176.870 -0.520 0.000 1.133 126 L CA 0.661 55.096 54.840 -0.675 0.000 0.816 126 L CB -1.366 40.099 42.059 -0.990 0.000 0.933 126 L HN -0.112 nan 8.230 nan 0.000 0.449 130 C N 0.771 119.841 119.300 -0.383 0.000 2.432 130 C HA 0.216 4.683 4.460 0.011 0.000 0.280 130 C C 2.140 177.089 174.990 -0.068 0.000 1.353 130 C CA 0.580 59.452 59.018 -0.243 0.000 1.766 130 C CB -1.139 26.392 27.740 -0.348 0.000 1.924 130 C HN 0.562 nan 8.230 nan 0.000 0.509 131 I N 1.540 122.010 120.570 -0.167 0.000 2.252 131 I HA -0.146 4.031 4.170 0.011 0.000 0.245 131 I C 2.864 179.016 176.117 0.058 0.000 1.102 131 I CA 1.862 63.076 61.300 -0.144 0.000 1.385 131 I CB -0.530 37.203 38.000 -0.444 0.000 1.064 131 I HN 0.408 nan 8.210 nan 0.000 0.414 132 E N 0.805 121.007 120.200 0.003 0.000 2.058 132 E HA -0.249 4.107 4.350 0.011 0.000 0.194 132 E C 1.708 178.388 176.600 0.133 0.000 0.997 132 E CA 1.533 57.967 56.400 0.058 0.000 0.801 132 E CB -0.111 29.591 29.700 0.003 0.000 0.746 132 E HN 0.453 nan 8.360 nan 0.000 0.450 133 D N -0.087 120.396 120.400 0.139 0.000 2.117 133 D HA -0.165 4.482 4.640 0.011 0.000 0.198 133 D C 1.735 178.143 176.300 0.180 0.000 0.982 133 D CA 0.863 54.964 54.000 0.168 0.000 0.828 133 D CB -0.388 40.555 40.800 0.238 0.000 0.967 133 D HN 0.205 nan 8.370 nan 0.000 0.464 134 Y N 0.771 121.140 120.300 0.114 0.000 2.145 134 Y HA -0.256 4.301 4.550 0.012 0.000 0.286 134 Y C 2.420 178.398 175.900 0.131 0.000 1.145 134 Y CA 2.015 60.189 58.100 0.124 0.000 1.148 134 Y CB -0.556 38.005 38.460 0.168 0.000 0.981 134 Y HN 0.085 nan 8.280 nan 0.000 0.507 135 H N -0.139 118.962 119.070 0.052 0.000 2.421 135 H HA -0.008 4.555 4.556 0.011 0.000 0.298 135 H C 1.994 177.272 175.328 -0.084 0.000 1.087 135 H CA 1.273 57.303 56.048 -0.030 0.000 1.330 135 H CB -0.249 29.579 29.762 0.109 0.000 1.388 135 H HN 0.386 nan 8.280 nan 0.000 0.526 136 A N -0.474 122.381 122.820 0.058 0.000 2.239 136 A HA 0.227 4.553 4.320 0.011 0.000 0.209 136 A C 1.858 179.390 177.584 -0.087 0.000 1.171 136 A CA 0.891 52.932 52.037 0.008 0.000 0.768 136 A CB -0.920 18.111 19.000 0.052 0.000 0.790 136 A HN 0.744 nan 8.150 nan 0.000 0.478 137 G N -0.792 107.899 108.800 -0.183 0.000 2.132 137 G HA2 -0.251 3.716 3.960 0.011 0.000 0.234 137 G HA3 -0.251 3.716 3.960 0.011 0.000 0.234 137 G C 0.069 174.840 174.900 -0.215 0.000 0.989 137 G CA 0.308 45.277 45.100 -0.218 0.000 0.676 137 G HN 0.553 nan 8.290 nan 0.000 0.522 138 K N 1.168 121.464 120.400 -0.173 0.000 2.315 138 K HA 0.417 4.744 4.320 0.011 0.000 0.291 138 K C 0.396 176.785 176.600 -0.352 0.000 1.074 138 K CA 0.078 56.208 56.287 -0.261 0.000 0.936 138 K CB 0.345 32.842 32.500 -0.006 0.000 1.049 138 K HN 0.195 nan 8.250 nan 0.000 0.471 139 R N 3.518 123.625 120.500 -0.655 0.000 2.515 139 R HA 0.316 4.663 4.340 0.011 0.000 0.291 139 R C -1.259 174.672 176.300 -0.615 0.000 1.046 139 R CA -0.811 55.047 56.100 -0.404 0.000 0.914 139 R CB 1.021 31.207 30.300 -0.190 0.000 1.191 139 R HN 0.427 nan 8.270 nan 0.000 0.435 140 Y N 1.347 121.683 120.300 0.060 0.000 2.536 140 Y HA 0.446 5.003 4.550 0.010 0.000 0.347 140 Y C -2.077 173.872 175.900 0.081 0.000 1.000 140 Y CA -2.782 55.349 58.100 0.052 0.000 1.051 140 Y CB 1.725 40.204 38.460 0.031 0.000 1.259 140 Y HN 0.365 nan 8.280 nan 0.000 0.468 141 P HA 0.135 nan 4.420 nan 0.000 0.268 141 P C 0.580 177.997 177.300 0.196 0.000 1.205 141 P CA 0.043 63.243 63.100 0.168 0.000 0.771 141 P CB 0.801 32.577 31.700 0.126 0.000 0.858 142 L N 1.870 123.206 121.223 0.187 0.000 2.127 142 L HA -0.179 4.168 4.340 0.011 0.000 0.211 142 L C 1.696 178.667 176.870 0.168 0.000 1.089 142 L CA 1.578 56.550 54.840 0.219 0.000 0.757 142 L CB -0.747 41.404 42.059 0.154 0.000 0.899 142 L HN 0.477 nan 8.230 nan 0.000 0.434 143 D N -0.057 120.415 120.400 0.119 0.000 2.352 143 D HA -0.105 4.542 4.640 0.011 0.000 0.232 143 D C 1.837 178.193 176.300 0.094 0.000 1.055 143 D CA 0.322 54.375 54.000 0.088 0.000 0.891 143 D CB -0.316 40.519 40.800 0.058 0.000 0.897 143 D HN 0.348 nan 8.370 nan 0.000 0.529 144 I N -0.491 120.151 120.570 0.120 0.000 2.248 144 I HA -0.235 3.942 4.170 0.011 0.000 0.248 144 I C 0.596 176.785 176.117 0.121 0.000 1.107 144 I CA 0.679 62.046 61.300 0.112 0.000 1.373 144 I CB -0.080 37.990 38.000 0.117 0.000 1.055 144 I HN 0.014 nan 8.210 nan 0.000 0.418 145 L N 0.589 121.897 121.223 0.142 0.000 2.292 145 L HA 0.278 4.624 4.340 0.011 0.000 0.284 145 L C -0.068 176.857 176.870 0.092 0.000 1.065 145 L CA 0.296 55.216 54.840 0.133 0.000 0.806 145 L CB 0.995 43.142 42.059 0.148 0.000 1.175 145 L HN 0.019 nan 8.230 nan 0.000 0.431 146 Q N 2.584 122.438 119.800 0.091 0.000 2.327 146 Q HA 0.337 4.683 4.340 0.011 0.000 0.270 146 Q C -1.733 174.297 176.000 0.050 0.000 1.022 146 Q CA -0.456 55.358 55.803 0.017 0.000 0.773 146 Q CB 1.063 29.799 28.738 -0.002 0.000 1.251 146 Q HN 0.421 nan 8.270 nan 0.000 0.457 147 Y N 3.913 124.116 120.300 -0.162 0.000 2.361 147 Y HA 0.529 5.087 4.550 0.012 0.000 0.332 147 Y C -1.698 174.062 175.900 -0.233 0.000 1.101 147 Y CA -0.996 57.047 58.100 -0.095 0.000 1.137 147 Y CB 0.896 39.315 38.460 -0.069 0.000 1.207 147 Y HN 0.652 nan 8.280 nan 0.000 0.463 148 Y N 4.770 124.725 120.300 -0.575 0.000 2.326 148 Y HA 0.207 4.764 4.550 0.011 0.000 0.331 148 Y C 0.468 175.861 175.900 -0.845 0.000 0.962 148 Y CA -0.910 56.880 58.100 -0.516 0.000 1.167 148 Y CB 1.175 39.483 38.460 -0.254 0.000 1.148 148 Y HN 0.668 nan 8.280 nan 0.000 0.463 149 D N 0.304 120.360 120.400 -0.575 0.000 2.347 149 D HA 0.122 4.769 4.640 0.011 0.000 0.213 149 D C 1.635 177.841 176.300 -0.156 0.000 0.985 149 D CA 0.859 54.599 54.000 -0.432 0.000 0.879 149 D CB 0.244 40.954 40.800 -0.150 0.000 0.919 149 D HN 0.764 nan 8.370 nan 0.000 0.526 150 G N -0.473 108.269 108.800 -0.096 0.000 2.134 150 G HA2 -0.258 3.708 3.960 0.011 0.000 0.209 150 G HA3 -0.258 3.708 3.960 0.011 0.000 0.209 150 G C 0.421 175.309 174.900 -0.019 0.000 0.993 150 G CA 0.097 45.171 45.100 -0.043 0.000 0.669 150 G HN 0.385 nan 8.290 nan 0.000 0.519 151 S N 0.000 115.692 115.700 -0.013 0.000 2.498 151 S HA 0.000 4.477 4.470 0.011 0.000 0.327 151 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 151 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517