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 3lyl_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLNEKVALVT GASRGIGFEV AHALASKGAT VVGTATSQAS AEKFENSXKE DATA SEQUENCE KGFKARGLVL NISDIESIQN FFAEIKAENL AIDILVNNAG ITRDNLXXRX DATA SEQUENCE SEDEWQSVIN TNLSSIFRXS KECVRGXXKK RWGRIISIGS VVGSAGNPGQ DATA SEQUENCE TNYCAAKAGV IGFSKSLAYE VASRNITVNV VAPGFIATXX XXXXXDEQKS DATA SEQUENCE FIATKIPSGQ IGEPKDIAAA VAFLASEEAK YITGQTLHVN GGXYXA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.055 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 L N 2.880 124.076 121.223 -0.045 0.000 2.818 3 L HA 0.417 4.657 4.340 -0.167 0.000 0.243 3 L C 0.363 177.185 176.870 -0.079 0.000 1.185 3 L CA -0.217 54.580 54.840 -0.071 0.000 0.988 3 L CB -0.250 41.792 42.059 -0.028 0.000 1.292 3 L HN 0.355 nan 8.230 nan 0.000 0.519 4 N N 1.572 120.231 118.700 -0.069 0.000 2.412 4 N HA -0.114 4.527 4.740 -0.167 0.000 0.254 4 N C 0.659 176.118 175.510 -0.085 0.000 1.232 4 N CA 0.702 53.717 53.050 -0.057 0.000 0.880 4 N CB 0.381 38.841 38.487 -0.045 0.000 1.076 4 N HN 0.161 nan 8.380 nan 0.000 0.458 5 E N -1.659 118.503 120.200 -0.064 0.000 4.028 5 E HA -0.197 4.053 4.350 -0.167 0.000 0.343 5 E C -0.820 175.728 176.600 -0.086 0.000 0.700 5 E CA 0.809 57.167 56.400 -0.071 0.000 1.288 5 E CB -1.189 28.460 29.700 -0.086 0.000 1.677 5 E HN 0.675 nan 8.360 nan 0.000 0.424 6 K N 0.831 121.177 120.400 -0.090 0.000 2.143 6 K HA 0.537 4.757 4.320 -0.167 0.000 0.272 6 K C 0.248 176.847 176.600 -0.001 0.000 1.001 6 K CA -0.603 55.645 56.287 -0.064 0.000 0.915 6 K CB 1.945 34.397 32.500 -0.080 0.000 1.047 6 K HN -0.134 nan 8.250 nan 0.000 0.458 7 V N 1.696 121.633 119.914 0.038 0.000 2.417 7 V HA 0.525 4.545 4.120 -0.167 0.000 0.291 7 V C -0.232 175.907 176.094 0.076 0.000 1.024 7 V CA -0.938 61.391 62.300 0.049 0.000 0.861 7 V CB 1.464 33.315 31.823 0.048 0.000 0.985 7 V HN 0.852 nan 8.190 nan 0.000 0.436 8 A N 5.125 127.982 122.820 0.062 0.000 2.342 8 A HA 0.870 5.090 4.320 -0.167 0.000 0.323 8 A C -1.172 176.449 177.584 0.061 0.000 1.125 8 A CA -0.555 51.521 52.037 0.065 0.000 0.785 8 A CB 1.385 20.411 19.000 0.043 0.000 1.221 8 A HN 0.809 nan 8.150 nan 0.000 0.463 9 L N 3.484 124.744 121.223 0.062 0.000 2.298 9 L HA 0.679 4.919 4.340 -0.167 0.000 0.284 9 L C -1.122 175.746 176.870 -0.003 0.000 1.013 9 L CA -0.283 54.586 54.840 0.049 0.000 0.824 9 L CB 1.520 43.638 42.059 0.098 0.000 1.221 9 L HN 0.361 nan 8.230 nan 0.000 0.418 10 V N 3.843 123.725 119.914 -0.053 0.000 2.350 10 V HA 0.430 4.450 4.120 -0.167 0.000 0.285 10 V C 0.405 176.400 176.094 -0.165 0.000 1.014 10 V CA -0.404 61.843 62.300 -0.088 0.000 0.831 10 V CB 1.260 33.039 31.823 -0.074 0.000 1.000 10 V HN 0.869 nan 8.190 nan 0.000 0.433 11 T N 0.840 115.301 114.554 -0.155 0.000 2.884 11 T HA 0.509 4.759 4.350 -0.167 0.000 0.298 11 T C 0.997 175.597 174.700 -0.167 0.000 0.998 11 T CA 0.395 62.372 62.100 -0.205 0.000 1.124 11 T CB 1.227 69.974 68.868 -0.202 0.000 0.931 11 T HN 1.938 nan 8.240 nan 0.000 0.531 12 G N 1.630 110.319 108.800 -0.186 0.000 2.333 12 G HA2 0.013 3.873 3.960 -0.167 0.000 0.296 12 G HA3 0.013 3.873 3.960 -0.167 0.000 0.296 12 G C 0.632 175.469 174.900 -0.104 0.000 1.059 12 G CA -0.096 44.927 45.100 -0.129 0.000 1.050 12 G HN 1.560 nan 8.290 nan 0.000 0.508 13 A N -0.383 122.319 122.820 -0.196 0.000 2.275 13 A HA 0.571 4.791 4.320 -0.167 0.000 0.212 13 A C 2.300 179.931 177.584 0.078 0.000 1.201 13 A CA 1.548 53.490 52.037 -0.157 0.000 0.843 13 A CB -0.097 18.584 19.000 -0.532 0.000 0.873 13 A HN 0.780 nan 8.150 nan 0.000 0.492 14 S N 0.486 116.216 115.700 0.049 0.000 2.353 14 S HA -0.105 4.265 4.470 -0.167 0.000 0.222 14 S C 1.385 176.111 174.600 0.210 0.000 1.035 14 S CA 1.597 59.900 58.200 0.172 0.000 1.025 14 S CB -0.132 63.108 63.200 0.066 0.000 0.902 14 S HN 0.887 nan 8.310 nan 0.000 0.440 15 R N -1.060 119.527 120.500 0.145 0.000 3.041 15 R HA 0.615 4.856 4.340 -0.167 0.000 0.254 15 R C 0.986 177.373 176.300 0.145 0.000 1.244 15 R CA -0.395 55.763 56.100 0.097 0.000 1.023 15 R CB -0.375 29.935 30.300 0.016 0.000 1.332 15 R HN 0.258 nan 8.270 nan 0.000 0.463 16 G N 0.921 109.781 108.800 0.101 0.000 2.632 16 G HA2 -0.371 3.489 3.960 -0.167 0.000 0.322 16 G HA3 -0.371 3.489 3.960 -0.167 0.000 0.322 16 G C 0.936 175.921 174.900 0.140 0.000 1.326 16 G CA 0.830 45.991 45.100 0.101 0.000 0.986 16 G HN 0.626 nan 8.290 nan 0.000 0.541 17 I N 1.503 122.131 120.570 0.098 0.000 2.151 17 I HA -0.159 3.911 4.170 -0.167 0.000 0.243 17 I C 3.159 179.334 176.117 0.096 0.000 1.080 17 I CA 2.028 63.380 61.300 0.087 0.000 1.339 17 I CB -0.866 37.167 38.000 0.055 0.000 1.039 17 I HN 0.661 nan 8.210 nan 0.000 0.409 18 G N 0.604 109.458 108.800 0.091 0.000 2.491 18 G HA2 -0.345 3.516 3.960 -0.167 0.000 0.218 18 G HA3 -0.345 3.516 3.960 -0.167 0.000 0.218 18 G C 1.644 176.630 174.900 0.144 0.000 1.180 18 G CA 0.942 46.087 45.100 0.075 0.000 0.774 18 G HN 0.380 nan 8.290 nan 0.000 0.562 19 F N 1.446 121.458 119.950 0.102 0.000 2.134 19 F HA -0.020 4.402 4.527 -0.174 0.000 0.299 19 F C 2.743 178.648 175.800 0.175 0.000 1.097 19 F CA 1.832 59.950 58.000 0.196 0.000 1.264 19 F CB 0.110 39.225 39.000 0.191 0.000 1.001 19 F HN 0.069 nan 8.300 nan 0.000 0.479 20 E N 0.131 120.460 120.200 0.215 0.000 2.077 20 E HA -0.165 4.085 4.350 -0.167 0.000 0.193 20 E C 2.549 179.154 176.600 0.009 0.000 0.989 20 E CA 1.263 57.719 56.400 0.093 0.000 0.800 20 E CB -0.905 28.861 29.700 0.110 0.000 0.746 20 E HN 0.340 nan 8.360 nan 0.000 0.452 21 V N 1.494 121.420 119.914 0.020 0.000 2.407 21 V HA -0.259 3.761 4.120 -0.167 0.000 0.248 21 V C 2.376 178.444 176.094 -0.043 0.000 1.055 21 V CA 1.796 64.096 62.300 0.000 0.000 1.049 21 V CB -0.706 31.123 31.823 0.010 0.000 0.662 21 V HN 0.260 nan 8.190 nan 0.000 0.455 22 A N -1.210 121.570 122.820 -0.067 0.000 1.898 22 A HA -0.267 3.954 4.320 -0.167 0.000 0.216 22 A C 2.241 179.660 177.584 -0.275 0.000 1.181 22 A CA 1.819 53.797 52.037 -0.098 0.000 0.620 22 A CB -0.783 18.264 19.000 0.078 0.000 0.819 22 A HN 0.674 nan 8.150 nan 0.000 0.442 23 H N 0.250 119.039 119.070 -0.467 0.000 2.321 23 H HA -0.035 4.413 4.556 -0.180 0.000 0.300 23 H C 2.329 177.435 175.328 -0.369 0.000 1.087 23 H CA 1.822 57.575 56.048 -0.493 0.000 1.319 23 H CB -0.349 29.188 29.762 -0.375 0.000 1.379 23 H HN 0.388 nan 8.280 nan 0.000 0.501 24 A N 1.154 123.977 122.820 0.005 0.000 1.933 24 A HA -0.093 4.127 4.320 -0.167 0.000 0.218 24 A C 2.924 180.465 177.584 -0.071 0.000 1.175 24 A CA 1.291 53.337 52.037 0.015 0.000 0.628 24 A CB -0.795 18.223 19.000 0.029 0.000 0.814 24 A HN 0.417 nan 8.150 nan 0.000 0.444 25 L N -0.982 120.172 121.223 -0.115 0.000 2.027 25 L HA -0.145 4.095 4.340 -0.167 0.000 0.206 25 L C 3.109 179.854 176.870 -0.209 0.000 1.074 25 L CA 1.006 55.779 54.840 -0.111 0.000 0.745 25 L CB -0.631 41.385 42.059 -0.073 0.000 0.898 25 L HN 0.424 nan 8.230 nan 0.000 0.433 26 A N -0.521 122.047 122.820 -0.420 0.000 1.978 26 A HA -0.201 4.019 4.320 -0.167 0.000 0.220 26 A C 2.445 179.686 177.584 -0.571 0.000 1.170 26 A CA 2.045 53.690 52.037 -0.654 0.000 0.636 26 A CB -0.591 17.614 19.000 -1.325 0.000 0.810 26 A HN 0.387 nan 8.150 nan 0.000 0.448 27 S N -0.577 114.828 115.700 -0.491 0.000 2.469 27 S HA -0.074 4.296 4.470 -0.167 0.000 0.238 27 S C 1.516 176.124 174.600 0.013 0.000 0.998 27 S CA 1.323 59.476 58.200 -0.079 0.000 0.957 27 S CB -0.111 63.120 63.200 0.051 0.000 0.764 27 S HN 0.641 nan 8.310 nan 0.000 0.514 28 K N -0.048 120.332 120.400 -0.035 0.000 2.372 28 K HA 0.260 4.480 4.320 -0.167 0.000 0.200 28 K C 1.057 177.654 176.600 -0.005 0.000 1.022 28 K CA 0.391 56.680 56.287 0.002 0.000 1.125 28 K CB 0.662 33.167 32.500 0.009 0.000 0.855 28 K HN 0.356 nan 8.250 nan 0.000 0.524 29 G N 0.886 109.679 108.800 -0.012 0.000 2.179 29 G HA2 -0.235 3.625 3.960 -0.167 0.000 0.220 29 G HA3 -0.235 3.625 3.960 -0.167 0.000 0.220 29 G C 0.176 175.063 174.900 -0.021 0.000 0.990 29 G CA -0.108 44.992 45.100 0.001 0.000 0.646 29 G HN 0.399 nan 8.290 nan 0.000 0.517 30 A N 0.315 123.106 122.820 -0.049 0.000 2.386 30 A HA 0.685 4.905 4.320 -0.167 0.000 0.248 30 A C 0.716 178.277 177.584 -0.038 0.000 1.082 30 A CA 1.020 53.032 52.037 -0.042 0.000 0.789 30 A CB 0.354 19.332 19.000 -0.037 0.000 1.025 30 A HN 0.790 nan 8.150 nan 0.000 0.490 31 T N 1.609 116.157 114.554 -0.012 0.000 2.780 31 T HA 0.463 4.713 4.350 -0.167 0.000 0.294 31 T C -0.265 174.446 174.700 0.018 0.000 0.949 31 T CA -0.192 61.911 62.100 0.006 0.000 1.074 31 T CB 0.716 69.594 68.868 0.017 0.000 0.910 31 T HN 0.400 nan 8.240 nan 0.000 0.501 32 V N 4.321 124.254 119.914 0.031 0.000 2.448 32 V HA 0.378 4.398 4.120 -0.167 0.000 0.295 32 V C -0.112 176.075 176.094 0.155 0.000 1.025 32 V CA -0.805 61.538 62.300 0.072 0.000 0.859 32 V CB 1.869 33.726 31.823 0.058 0.000 0.988 32 V HN 0.698 nan 8.190 nan 0.000 0.431 33 V N 4.336 124.325 119.914 0.125 0.000 2.350 33 V HA 0.739 4.759 4.120 -0.167 0.000 0.276 33 V C 0.712 176.820 176.094 0.023 0.000 1.028 33 V CA -0.160 62.218 62.300 0.129 0.000 0.860 33 V CB 1.429 33.318 31.823 0.109 0.000 0.990 33 V HN 0.956 nan 8.190 nan 0.000 0.453 34 G N 2.836 111.559 108.800 -0.129 0.000 2.448 34 G HA2 0.709 4.569 3.960 -0.167 0.000 0.324 34 G HA3 0.709 4.569 3.960 -0.167 0.000 0.324 34 G C -0.285 174.309 174.900 -0.510 0.000 1.203 34 G CA -0.380 44.312 45.100 -0.679 0.000 0.954 34 G HN 0.726 nan 8.290 nan 0.000 0.480 35 T N -1.738 112.555 114.554 -0.434 0.000 2.912 35 T HA 0.849 5.099 4.350 -0.167 0.000 0.288 35 T C -0.171 174.372 174.700 -0.262 0.000 1.030 35 T CA -0.325 61.587 62.100 -0.312 0.000 1.020 35 T CB 2.100 70.727 68.868 -0.403 0.000 1.056 35 T HN 1.563 nan 8.240 nan 0.000 0.480 36 A N 0.995 123.713 122.820 -0.170 0.000 2.594 36 A HA 0.725 4.945 4.320 -0.167 0.000 0.291 36 A C 1.039 178.571 177.584 -0.086 0.000 1.105 36 A CA -0.252 51.719 52.037 -0.110 0.000 0.694 36 A CB 0.885 19.852 19.000 -0.056 0.000 1.291 36 A HN 1.203 nan 8.150 nan 0.000 0.410 37 T N -1.414 113.101 114.554 -0.065 0.000 3.055 37 T HA 0.158 4.408 4.350 -0.167 0.000 0.265 37 T C 0.863 175.546 174.700 -0.028 0.000 1.111 37 T CA 1.257 63.327 62.100 -0.051 0.000 1.118 37 T CB -0.578 68.265 68.868 -0.042 0.000 0.909 37 T HN 1.562 nan 8.240 nan 0.000 0.501 38 S N -0.198 115.491 115.700 -0.017 0.000 2.566 38 S HA 0.504 4.874 4.470 -0.167 0.000 0.298 38 S C 0.719 175.325 174.600 0.010 0.000 1.083 38 S CA -0.834 57.365 58.200 -0.002 0.000 0.978 38 S CB 2.382 65.583 63.200 0.003 0.000 1.073 38 S HN 0.094 nan 8.310 nan 0.000 0.491 39 Q N 2.188 121.998 119.800 0.017 0.000 2.096 39 Q HA -0.032 4.208 4.340 -0.167 0.000 0.204 39 Q C 2.122 178.144 176.000 0.037 0.000 0.982 39 Q CA 2.507 58.327 55.803 0.028 0.000 0.850 39 Q CB -0.987 27.766 28.738 0.025 0.000 0.901 39 Q HN 0.986 nan 8.270 nan 0.000 0.422 40 A N -0.512 122.326 122.820 0.030 0.000 1.908 40 A HA -0.203 4.018 4.320 -0.167 0.000 0.218 40 A C 2.343 179.956 177.584 0.048 0.000 1.181 40 A CA 1.977 54.035 52.037 0.034 0.000 0.627 40 A CB -0.864 18.151 19.000 0.024 0.000 0.818 40 A HN 0.440 nan 8.150 nan 0.000 0.445 41 S N -0.583 115.144 115.700 0.045 0.000 2.387 41 S HA 0.067 4.437 4.470 -0.167 0.000 0.226 41 S C 2.284 176.950 174.600 0.110 0.000 1.026 41 S CA 0.943 59.181 58.200 0.064 0.000 0.972 41 S CB -0.377 62.846 63.200 0.037 0.000 0.814 41 S HN 0.793 nan 8.310 nan 0.000 0.477 42 A N 1.392 124.265 122.820 0.087 0.000 1.972 42 A HA -0.140 4.080 4.320 -0.167 0.000 0.219 42 A C 1.965 179.662 177.584 0.188 0.000 1.169 42 A CA 1.428 53.540 52.037 0.125 0.000 0.635 42 A CB -0.424 18.620 19.000 0.074 0.000 0.810 42 A HN 0.534 nan 8.150 nan 0.000 0.446 43 E N -0.762 119.514 120.200 0.127 0.000 2.072 43 E HA -0.164 4.087 4.350 -0.167 0.000 0.190 43 E C 2.071 178.741 176.600 0.116 0.000 0.982 43 E CA 1.160 57.626 56.400 0.110 0.000 0.803 43 E CB -0.059 29.682 29.700 0.069 0.000 0.755 43 E HN 0.446 nan 8.360 nan 0.000 0.453 44 K N 1.058 121.527 120.400 0.115 0.000 2.063 44 K HA -0.189 4.031 4.320 -0.167 0.000 0.208 44 K C 1.738 178.426 176.600 0.148 0.000 1.048 44 K CA 1.244 57.590 56.287 0.099 0.000 0.928 44 K CB -0.593 31.953 32.500 0.076 0.000 0.713 44 K HN 0.120 nan 8.250 nan 0.000 0.442 45 F N 1.371 121.373 119.950 0.085 0.000 2.102 45 F HA -0.109 4.328 4.527 -0.150 0.000 0.298 45 F C 2.149 178.043 175.800 0.157 0.000 1.105 45 F CA 2.140 60.235 58.000 0.158 0.000 1.239 45 F CB -0.390 38.698 39.000 0.148 0.000 0.991 45 F HN 0.294 nan 8.300 nan 0.000 0.474 46 E N 0.055 120.328 120.200 0.123 0.000 2.051 46 E HA -0.239 4.011 4.350 -0.167 0.000 0.192 46 E C 1.917 178.475 176.600 -0.069 0.000 0.991 46 E CA 1.546 57.941 56.400 -0.008 0.000 0.799 46 E CB -0.180 29.599 29.700 0.131 0.000 0.748 46 E HN 0.385 nan 8.360 nan 0.000 0.449 47 N N 0.696 119.392 118.700 -0.006 0.000 2.188 47 N HA -0.098 4.542 4.740 -0.167 0.000 0.184 47 N C 1.064 176.565 175.510 -0.015 0.000 1.018 47 N CA 0.778 53.824 53.050 -0.006 0.000 0.858 47 N CB -0.519 37.975 38.487 0.012 0.000 0.989 47 N HN 0.053 nan 8.380 nan 0.000 0.426 51 E N 2.575 122.753 120.200 -0.037 0.000 2.152 51 E HA -0.038 4.212 4.350 -0.167 0.000 0.192 51 E C 0.881 177.438 176.600 -0.072 0.000 0.983 51 E CA 0.951 57.328 56.400 -0.038 0.000 0.818 51 E CB 0.279 29.975 29.700 -0.007 0.000 0.758 51 E HN 0.128 nan 8.360 nan 0.000 0.467 52 K N -0.622 119.725 120.400 -0.090 0.000 2.437 52 K HA 0.132 4.352 4.320 -0.167 0.000 0.198 52 K C 0.539 176.802 176.600 -0.563 0.000 1.024 52 K CA 0.437 56.605 56.287 -0.198 0.000 1.148 52 K CB 0.790 33.270 32.500 -0.033 0.000 0.860 52 K HN 0.255 nan 8.250 nan 0.000 0.515 53 G N 1.172 109.712 108.800 -0.433 0.000 2.130 53 G HA2 -0.228 3.632 3.960 -0.167 0.000 0.216 53 G HA3 -0.228 3.632 3.960 -0.167 0.000 0.216 53 G C -0.365 174.215 174.900 -0.534 0.000 0.999 53 G CA -0.481 44.337 45.100 -0.470 0.000 0.686 53 G HN 0.144 nan 8.290 nan 0.000 0.515 54 F N 0.482 120.368 119.950 -0.105 0.000 2.507 54 F HA 0.582 5.117 4.527 0.013 0.000 0.327 54 F C 0.848 176.593 175.800 -0.092 0.000 1.068 54 F CA -1.549 56.380 58.000 -0.118 0.000 0.965 54 F CB 1.448 40.338 39.000 -0.185 0.000 1.192 54 F HN 0.140 nan 8.300 nan 0.000 0.476 55 K N 1.534 122.028 120.400 0.158 0.000 2.250 55 K HA 0.794 5.014 4.320 -0.167 0.000 0.285 55 K C -0.880 175.754 176.600 0.056 0.000 1.097 55 K CA -0.365 55.966 56.287 0.072 0.000 0.913 55 K CB 0.685 33.216 32.500 0.052 0.000 1.179 55 K HN 0.617 nan 8.250 nan 0.000 0.462 56 A N 3.019 125.863 122.820 0.041 0.000 2.469 56 A HA 0.739 4.959 4.320 -0.167 0.000 0.299 56 A C -1.308 176.339 177.584 0.104 0.000 1.098 56 A CA -1.045 51.028 52.037 0.059 0.000 0.737 56 A CB 1.770 20.730 19.000 -0.067 0.000 1.312 56 A HN 0.723 nan 8.150 nan 0.000 0.414 57 R N 0.333 120.957 120.500 0.206 0.000 2.514 57 R HA 0.565 4.805 4.340 -0.167 0.000 0.296 57 R C -0.228 176.257 176.300 0.308 0.000 1.012 57 R CA 0.277 56.491 56.100 0.191 0.000 0.897 57 R CB 1.554 31.924 30.300 0.118 0.000 1.184 57 R HN 1.164 nan 8.270 nan 0.000 0.440 58 G N 4.545 113.529 108.800 0.307 0.000 2.325 58 G HA2 0.559 4.419 3.960 -0.167 0.000 0.298 58 G HA3 0.559 4.419 3.960 -0.167 0.000 0.298 58 G C -0.962 174.029 174.900 0.151 0.000 1.134 58 G CA -0.444 44.839 45.100 0.306 0.000 0.876 58 G HN 0.445 nan 8.290 nan 0.000 0.452 59 L N 1.954 123.237 121.223 0.100 0.000 2.371 59 L HA 0.437 4.677 4.340 -0.167 0.000 0.262 59 L C -0.231 176.672 176.870 0.055 0.000 1.006 59 L CA -1.303 53.607 54.840 0.117 0.000 0.818 59 L CB 2.503 44.707 42.059 0.242 0.000 1.354 59 L HN 0.177 nan 8.230 nan 0.000 0.415 60 V N 2.986 122.939 119.914 0.065 0.000 2.530 60 V HA 0.377 4.397 4.120 -0.167 0.000 0.282 60 V C -0.346 175.730 176.094 -0.030 0.000 1.048 60 V CA -0.214 62.090 62.300 0.007 0.000 0.997 60 V CB 1.366 33.201 31.823 0.020 0.000 0.987 60 V HN 0.443 nan 8.190 nan 0.000 0.477 61 L N 5.117 126.253 121.223 -0.145 0.000 2.588 61 L HA 0.559 4.799 4.340 -0.167 0.000 0.263 61 L C -1.013 175.742 176.870 -0.190 0.000 0.935 61 L CA -0.332 54.359 54.840 -0.248 0.000 0.891 61 L CB 2.147 43.825 42.059 -0.636 0.000 1.318 61 L HN 0.615 nan 8.230 nan 0.000 0.409 62 N N 4.869 123.490 118.700 -0.131 0.000 2.511 62 N HA 0.307 4.947 4.740 -0.167 0.000 0.249 62 N C 0.863 176.312 175.510 -0.102 0.000 0.971 62 N CA -0.598 52.392 53.050 -0.101 0.000 0.938 62 N CB 0.889 39.342 38.487 -0.057 0.000 1.131 62 N HN 0.793 nan 8.380 nan 0.000 0.505 63 I N 0.428 120.925 120.570 -0.121 0.000 3.001 63 I HA 0.005 4.075 4.170 -0.167 0.000 0.268 63 I C 0.465 176.543 176.117 -0.065 0.000 1.267 63 I CA 0.631 61.866 61.300 -0.109 0.000 1.472 63 I CB 0.008 37.933 38.000 -0.125 0.000 1.089 63 I HN 0.186 nan 8.210 nan 0.000 0.468 64 S N 0.216 115.883 115.700 -0.054 0.000 2.527 64 S HA 0.000 4.370 4.470 -0.167 0.000 0.222 64 S C 0.405 174.993 174.600 -0.020 0.000 0.985 64 S CA 0.321 58.499 58.200 -0.037 0.000 0.921 64 S CB -0.361 62.818 63.200 -0.035 0.000 0.772 64 S HN 0.590 nan 8.310 nan 0.000 0.529 65 D N 1.073 121.462 120.400 -0.018 0.000 2.453 65 D HA 0.268 4.808 4.640 -0.167 0.000 0.238 65 D C 1.127 177.435 176.300 0.012 0.000 1.088 65 D CA -0.682 53.317 54.000 -0.002 0.000 0.854 65 D CB 0.537 41.335 40.800 -0.004 0.000 1.076 65 D HN 0.198 nan 8.370 nan 0.000 0.533 66 I N 1.034 121.617 120.570 0.022 0.000 2.423 66 I HA -0.129 3.941 4.170 -0.167 0.000 0.254 66 I C 1.791 177.937 176.117 0.049 0.000 1.151 66 I CA 0.991 62.314 61.300 0.037 0.000 1.421 66 I CB -0.094 37.928 38.000 0.037 0.000 1.079 66 I HN 0.381 nan 8.210 nan 0.000 0.431 67 E N 1.299 121.522 120.200 0.039 0.000 2.047 67 E HA -0.231 4.019 4.350 -0.167 0.000 0.191 67 E C 2.331 178.965 176.600 0.056 0.000 0.987 67 E CA 1.399 57.825 56.400 0.044 0.000 0.799 67 E CB -0.019 29.700 29.700 0.032 0.000 0.752 67 E HN 0.540 nan 8.360 nan 0.000 0.449 68 S N 0.086 115.812 115.700 0.042 0.000 2.370 68 S HA -0.146 4.224 4.470 -0.167 0.000 0.226 68 S C 1.986 176.637 174.600 0.086 0.000 1.033 68 S CA 1.142 59.368 58.200 0.044 0.000 1.011 68 S CB -0.293 62.908 63.200 0.002 0.000 0.852 68 S HN 0.313 nan 8.310 nan 0.000 0.457 69 I N 1.284 121.908 120.570 0.090 0.000 2.179 69 I HA -0.219 3.851 4.170 -0.167 0.000 0.242 69 I C 2.825 179.124 176.117 0.303 0.000 1.088 69 I CA 1.766 63.175 61.300 0.181 0.000 1.357 69 I CB -0.490 37.608 38.000 0.163 0.000 1.051 69 I HN 0.498 nan 8.210 nan 0.000 0.409 70 Q N 1.116 121.033 119.800 0.196 0.000 2.084 70 Q HA -0.237 4.003 4.340 -0.167 0.000 0.202 70 Q C 1.946 178.042 176.000 0.161 0.000 0.978 70 Q CA 1.771 57.678 55.803 0.173 0.000 0.844 70 Q CB -0.015 28.780 28.738 0.095 0.000 0.898 70 Q HN 0.477 nan 8.270 nan 0.000 0.426 71 N N 0.087 118.864 118.700 0.127 0.000 2.142 71 N HA -0.140 4.500 4.740 -0.167 0.000 0.186 71 N C 1.529 177.096 175.510 0.094 0.000 1.023 71 N CA 1.094 54.200 53.050 0.092 0.000 0.852 71 N CB -0.534 37.996 38.487 0.072 0.000 0.998 71 N HN 0.279 nan 8.380 nan 0.000 0.424 72 F N 1.227 121.156 119.950 -0.035 0.000 2.065 72 F HA -0.178 4.247 4.527 -0.169 0.000 0.298 72 F C 1.907 177.603 175.800 -0.174 0.000 1.112 72 F CA 1.428 59.338 58.000 -0.150 0.000 1.212 72 F CB -0.622 38.211 39.000 -0.278 0.000 0.975 72 F HN -0.125 nan 8.300 nan 0.000 0.476 73 F N 0.461 120.334 119.950 -0.129 0.000 2.293 73 F HA -0.005 4.423 4.527 -0.165 0.000 0.300 73 F C 2.535 178.221 175.800 -0.191 0.000 1.086 73 F CA 1.030 58.885 58.000 -0.242 0.000 1.375 73 F CB -1.276 37.695 39.000 -0.049 0.000 1.045 73 F HN 0.099 nan 8.300 nan 0.000 0.516 74 A N -0.398 122.449 122.820 0.045 0.000 1.972 74 A HA -0.213 4.007 4.320 -0.167 0.000 0.219 74 A C 2.085 179.634 177.584 -0.058 0.000 1.169 74 A CA 1.876 53.917 52.037 0.006 0.000 0.635 74 A CB -0.582 18.430 19.000 0.020 0.000 0.810 74 A HN 0.323 nan 8.150 nan 0.000 0.446 75 E N 0.801 120.924 120.200 -0.128 0.000 2.046 75 E HA -0.131 4.119 4.350 -0.167 0.000 0.190 75 E C 1.851 178.331 176.600 -0.199 0.000 0.982 75 E CA 1.476 57.786 56.400 -0.151 0.000 0.800 75 E CB -0.498 29.111 29.700 -0.151 0.000 0.756 75 E HN 0.721 nan 8.360 nan 0.000 0.449 76 I N -1.140 119.217 120.570 -0.354 0.000 2.361 76 I HA -0.164 3.906 4.170 -0.167 0.000 0.251 76 I C 2.412 178.457 176.117 -0.120 0.000 1.133 76 I CA 1.443 62.578 61.300 -0.275 0.000 1.413 76 I CB -0.437 37.326 38.000 -0.394 0.000 1.073 76 I HN -0.003 nan 8.210 nan 0.000 0.424 77 K N 2.021 122.373 120.400 -0.079 0.000 2.063 77 K HA -0.156 4.064 4.320 -0.167 0.000 0.208 77 K C 2.253 178.834 176.600 -0.033 0.000 1.048 77 K CA 1.695 57.965 56.287 -0.029 0.000 0.928 77 K CB -0.216 32.281 32.500 -0.005 0.000 0.713 77 K HN 0.455 nan 8.250 nan 0.000 0.442 78 A N 0.989 123.783 122.820 -0.043 0.000 2.015 78 A HA -0.123 4.097 4.320 -0.167 0.000 0.219 78 A C 1.352 178.917 177.584 -0.031 0.000 1.163 78 A CA 1.401 53.419 52.037 -0.032 0.000 0.646 78 A CB -0.221 18.760 19.000 -0.031 0.000 0.806 78 A HN 0.477 nan 8.150 nan 0.000 0.448 79 E N -0.955 119.219 120.200 -0.044 0.000 2.463 79 E HA 0.084 4.335 4.350 -0.167 0.000 0.193 79 E C -0.529 176.056 176.600 -0.025 0.000 1.041 79 E CA -0.252 56.127 56.400 -0.034 0.000 0.879 79 E CB -0.157 29.517 29.700 -0.043 0.000 0.997 79 E HN 0.679 nan 8.360 nan 0.000 0.478 80 N N 0.890 119.576 118.700 -0.024 0.000 2.738 80 N HA -0.179 4.461 4.740 -0.167 0.000 0.249 80 N C -1.277 174.228 175.510 -0.009 0.000 1.047 80 N CA 0.113 53.155 53.050 -0.013 0.000 0.707 80 N CB -0.741 37.741 38.487 -0.008 0.000 0.937 80 N HN 0.138 nan 8.380 nan 0.000 0.545 81 L N 0.504 121.717 121.223 -0.016 0.000 2.295 81 L HA 0.656 4.896 4.340 -0.167 0.000 0.281 81 L C 0.385 177.264 176.870 0.014 0.000 1.018 81 L CA -0.643 54.193 54.840 -0.006 0.000 0.841 81 L CB 1.377 43.421 42.059 -0.026 0.000 1.218 81 L HN 0.156 nan 8.230 nan 0.000 0.424 82 A N 4.419 127.257 122.820 0.030 0.000 2.301 82 A HA 0.694 4.914 4.320 -0.167 0.000 0.298 82 A C -0.403 177.225 177.584 0.074 0.000 1.185 82 A CA -0.452 51.616 52.037 0.052 0.000 0.830 82 A CB 0.315 19.341 19.000 0.044 0.000 1.112 82 A HN 0.554 nan 8.150 nan 0.000 0.508 83 I N 2.671 123.303 120.570 0.104 0.000 2.312 83 I HA 0.205 4.275 4.170 -0.167 0.000 0.291 83 I C 0.290 176.486 176.117 0.132 0.000 1.031 83 I CA 0.228 61.602 61.300 0.124 0.000 1.293 83 I CB 1.100 39.200 38.000 0.167 0.000 1.403 83 I HN 0.643 nan 8.210 nan 0.000 0.484 84 D N 5.671 126.165 120.400 0.157 0.000 2.338 84 D HA 0.240 4.780 4.640 -0.167 0.000 0.208 84 D C 0.419 176.870 176.300 0.252 0.000 0.997 84 D CA 1.065 55.217 54.000 0.253 0.000 0.880 84 D CB 0.782 41.772 40.800 0.315 0.000 0.980 84 D HN 0.311 nan 8.370 nan 0.000 0.509 85 I N 1.456 122.134 120.570 0.180 0.000 2.478 85 I HA 0.201 4.271 4.170 -0.167 0.000 0.287 85 I C -1.288 174.876 176.117 0.078 0.000 1.042 85 I CA -0.937 60.434 61.300 0.120 0.000 1.067 85 I CB 2.749 40.835 38.000 0.143 0.000 1.233 85 I HN -0.230 nan 8.210 nan 0.000 0.431 86 L N 8.561 129.812 121.223 0.047 0.000 2.333 86 L HA 0.662 4.902 4.340 -0.167 0.000 0.280 86 L C -1.089 175.792 176.870 0.018 0.000 1.004 86 L CA -0.409 54.460 54.840 0.047 0.000 0.820 86 L CB 1.715 43.812 42.059 0.064 0.000 1.247 86 L HN 0.318 nan 8.230 nan 0.000 0.416 87 V N 4.831 124.749 119.914 0.007 0.000 2.326 87 V HA 0.387 4.407 4.120 -0.167 0.000 0.281 87 V C -0.226 175.851 176.094 -0.028 0.000 1.015 87 V CA -0.595 61.699 62.300 -0.011 0.000 0.823 87 V CB 1.076 32.892 31.823 -0.012 0.000 1.009 87 V HN 0.804 nan 8.190 nan 0.000 0.436 88 N N 3.793 122.475 118.700 -0.030 0.000 2.555 88 N HA 0.139 4.779 4.740 -0.167 0.000 0.244 88 N C 0.878 176.357 175.510 -0.053 0.000 1.114 88 N CA -0.241 52.779 53.050 -0.050 0.000 0.963 88 N CB 0.374 38.828 38.487 -0.056 0.000 1.276 88 N HN 0.700 nan 8.380 nan 0.000 0.510 89 N N 2.069 120.735 118.700 -0.057 0.000 2.499 89 N HA 0.104 4.744 4.740 -0.167 0.000 0.182 89 N C 0.200 175.684 175.510 -0.043 0.000 1.034 89 N CA -0.068 52.956 53.050 -0.043 0.000 0.882 89 N CB 0.274 38.740 38.487 -0.035 0.000 1.125 89 N HN 0.474 nan 8.380 nan 0.000 0.436 90 A N -0.509 122.271 122.820 -0.066 0.000 2.520 90 A HA 0.532 4.753 4.320 -0.167 0.000 0.235 90 A C 0.684 178.241 177.584 -0.045 0.000 1.065 90 A CA 0.689 52.689 52.037 -0.062 0.000 0.764 90 A CB -0.444 18.498 19.000 -0.096 0.000 1.002 90 A HN 0.542 nan 8.150 nan 0.000 0.502 91 G N -0.451 108.337 108.800 -0.021 0.000 2.342 91 G HA2 0.602 4.462 3.960 -0.167 0.000 0.297 91 G HA3 0.602 4.462 3.960 -0.167 0.000 0.297 91 G C -0.993 173.926 174.900 0.032 0.000 1.313 91 G CA -0.064 45.041 45.100 0.009 0.000 0.830 91 G HN 1.931 nan 8.290 nan 0.000 0.506 92 I N -2.543 118.072 120.570 0.075 0.000 2.984 92 I HA 0.849 4.920 4.170 -0.167 0.000 0.303 92 I C -0.463 175.692 176.117 0.063 0.000 1.381 92 I CA -0.919 60.405 61.300 0.040 0.000 0.988 92 I CB 2.330 40.333 38.000 0.006 0.000 1.307 92 I HN 0.822 nan 8.210 nan 0.000 0.460 93 T N 0.773 115.294 114.554 -0.055 0.000 2.855 93 T HA 0.649 4.899 4.350 -0.167 0.000 0.281 93 T C -0.268 174.398 174.700 -0.058 0.000 1.007 93 T CA -0.885 61.138 62.100 -0.129 0.000 1.009 93 T CB 1.807 70.480 68.868 -0.325 0.000 0.983 93 T HN 0.698 nan 8.240 nan 0.000 0.455 94 R N 2.682 123.167 120.500 -0.026 0.000 2.585 94 R HA 0.271 4.511 4.340 -0.167 0.000 0.278 94 R C -1.256 175.048 176.300 0.007 0.000 1.663 94 R CA -0.608 55.488 56.100 -0.006 0.000 1.592 94 R CB 0.512 30.820 30.300 0.014 0.000 1.200 94 R HN 0.707 nan 8.270 nan 0.000 0.611 95 D N 1.514 121.905 120.400 -0.016 0.000 2.389 95 D HA 0.180 4.720 4.640 -0.167 0.000 0.247 95 D C 0.187 176.502 176.300 0.025 0.000 1.128 95 D CA 0.597 54.597 54.000 0.001 0.000 0.884 95 D CB 0.940 41.726 40.800 -0.023 0.000 1.194 95 D HN 0.155 nan 8.370 nan 0.000 0.441 96 N N 1.043 119.769 118.700 0.045 0.000 3.043 96 N HA 0.191 4.832 4.740 -0.167 0.000 0.243 96 N C -1.004 174.539 175.510 0.054 0.000 1.347 96 N CA -0.589 52.489 53.050 0.046 0.000 0.896 96 N CB 0.994 39.512 38.487 0.052 0.000 1.501 96 N HN 0.038 nan 8.380 nan 0.000 0.504 103 E N 0.920 121.173 120.200 0.088 0.000 2.118 103 E HA -0.182 4.068 4.350 -0.167 0.000 0.195 103 E C 1.360 178.056 176.600 0.160 0.000 0.992 103 E CA 2.023 58.500 56.400 0.128 0.000 0.804 103 E CB -0.366 29.381 29.700 0.078 0.000 0.741 103 E HN 0.805 nan 8.360 nan 0.000 0.458 104 D N 0.577 121.039 120.400 0.104 0.000 2.117 104 D HA -0.142 4.398 4.640 -0.167 0.000 0.197 104 D C 1.730 178.081 176.300 0.084 0.000 0.987 104 D CA 1.235 55.284 54.000 0.080 0.000 0.829 104 D CB 0.145 40.976 40.800 0.052 0.000 0.961 104 D HN 0.172 nan 8.370 nan 0.000 0.460 105 E N -0.427 119.834 120.200 0.101 0.000 2.072 105 E HA -0.143 4.108 4.350 -0.167 0.000 0.191 105 E C 1.890 178.562 176.600 0.119 0.000 0.985 105 E CA 0.604 57.060 56.400 0.092 0.000 0.801 105 E CB -0.323 29.434 29.700 0.095 0.000 0.750 105 E HN 0.506 nan 8.360 nan 0.000 0.452 106 W N 2.038 123.347 121.300 0.015 0.000 2.353 106 W HA -0.220 4.341 4.660 -0.165 0.000 0.319 106 W C 1.791 178.318 176.519 0.012 0.000 1.207 106 W CA 1.540 58.894 57.345 0.015 0.000 1.291 106 W CB -0.188 29.279 29.460 0.010 0.000 1.159 106 W HN 0.084 nan 8.180 nan 0.000 0.478 107 Q N 0.295 120.158 119.800 0.105 0.000 2.124 107 Q HA -0.156 4.084 4.340 -0.167 0.000 0.202 107 Q C 2.397 178.342 176.000 -0.092 0.000 0.977 107 Q CA 2.027 57.828 55.803 -0.004 0.000 0.850 107 Q CB -0.465 28.346 28.738 0.121 0.000 0.901 107 Q HN 0.160 nan 8.270 nan 0.000 0.429 108 S N 0.383 116.054 115.700 -0.047 0.000 2.359 108 S HA -0.133 4.237 4.470 -0.167 0.000 0.224 108 S C 2.123 176.665 174.600 -0.098 0.000 1.035 108 S CA 1.255 59.424 58.200 -0.051 0.000 1.018 108 S CB -0.210 62.979 63.200 -0.018 0.000 0.876 108 S HN 0.156 nan 8.310 nan 0.000 0.448 109 V N 2.223 122.052 119.914 -0.141 0.000 2.358 109 V HA -0.113 3.907 4.120 -0.167 0.000 0.246 109 V C 2.163 178.104 176.094 -0.255 0.000 1.047 109 V CA 1.101 63.307 62.300 -0.157 0.000 1.035 109 V CB -0.578 31.166 31.823 -0.131 0.000 0.658 109 V HN 0.409 nan 8.190 nan 0.000 0.452 110 I N 0.953 121.276 120.570 -0.412 0.000 2.179 110 I HA -0.237 3.834 4.170 -0.167 0.000 0.242 110 I C 2.367 178.354 176.117 -0.217 0.000 1.088 110 I CA 2.141 63.207 61.300 -0.390 0.000 1.357 110 I CB -1.653 36.051 38.000 -0.494 0.000 1.051 110 I HN 0.462 nan 8.210 nan 0.000 0.409 111 N N 0.673 119.276 118.700 -0.161 0.000 2.084 111 N HA -0.168 4.472 4.740 -0.167 0.000 0.190 111 N C 1.696 177.155 175.510 -0.086 0.000 1.030 111 N CA 2.330 55.325 53.050 -0.092 0.000 0.849 111 N CB -0.033 38.420 38.487 -0.056 0.000 1.012 111 N HN 0.238 nan 8.380 nan 0.000 0.423 112 T N -0.281 114.218 114.554 -0.091 0.000 2.942 112 T HA 0.066 4.316 4.350 -0.167 0.000 0.265 112 T C 1.253 175.896 174.700 -0.095 0.000 1.062 112 T CA 0.824 62.878 62.100 -0.077 0.000 1.139 112 T CB -0.129 68.706 68.868 -0.056 0.000 0.883 112 T HN 0.316 nan 8.240 nan 0.000 0.468 113 N N 0.052 118.676 118.700 -0.126 0.000 2.368 113 N HA 0.182 4.822 4.740 -0.167 0.000 0.178 113 N C 1.305 176.701 175.510 -0.190 0.000 1.076 113 N CA 0.228 53.184 53.050 -0.156 0.000 0.889 113 N CB 0.487 38.857 38.487 -0.195 0.000 1.040 113 N HN 0.210 nan 8.380 nan 0.000 0.463 114 L N 0.242 121.353 121.223 -0.187 0.000 2.541 114 L HA 0.301 4.541 4.340 -0.167 0.000 0.187 114 L C 1.902 178.662 176.870 -0.184 0.000 1.098 114 L CA 1.260 55.982 54.840 -0.197 0.000 0.846 114 L CB -0.777 41.170 42.059 -0.186 0.000 1.151 114 L HN -0.199 nan 8.230 nan 0.000 0.492 115 S N 0.118 115.747 115.700 -0.120 0.000 2.400 115 S HA -0.180 4.190 4.470 -0.167 0.000 0.232 115 S C 2.034 176.621 174.600 -0.021 0.000 1.025 115 S CA 1.442 59.621 58.200 -0.035 0.000 0.993 115 S CB -0.584 62.617 63.200 0.001 0.000 0.808 115 S HN 0.743 nan 8.310 nan 0.000 0.478 116 S N 2.216 117.869 115.700 -0.078 0.000 2.382 116 S HA -0.070 4.300 4.470 -0.167 0.000 0.228 116 S C 1.794 176.320 174.600 -0.123 0.000 1.027 116 S CA 0.866 59.017 58.200 -0.083 0.000 0.991 116 S CB -0.627 62.520 63.200 -0.088 0.000 0.823 116 S HN 0.381 nan 8.310 nan 0.000 0.469 117 I N 1.264 121.714 120.570 -0.201 0.000 2.163 117 I HA -0.096 3.974 4.170 -0.167 0.000 0.243 117 I C 2.339 178.238 176.117 -0.363 0.000 1.085 117 I CA 1.399 62.522 61.300 -0.295 0.000 1.347 117 I CB -1.598 36.136 38.000 -0.443 0.000 1.044 117 I HN 0.338 nan 8.210 nan 0.000 0.408 118 F N 2.617 122.204 119.950 -0.605 0.000 2.069 118 F HA -0.140 4.288 4.527 -0.166 0.000 0.298 118 F C 1.957 177.705 175.800 -0.087 0.000 1.113 118 F CA 1.011 58.801 58.000 -0.351 0.000 1.214 118 F CB -0.405 38.461 39.000 -0.224 0.000 0.978 118 F HN -0.081 nan 8.300 nan 0.000 0.474 122 K N 1.693 121.984 120.400 -0.181 0.000 2.103 122 K HA -0.051 4.169 4.320 -0.167 0.000 0.207 122 K C 1.158 177.593 176.600 -0.275 0.000 1.048 122 K CA 1.591 57.720 56.287 -0.263 0.000 0.930 122 K CB 0.053 32.224 32.500 -0.549 0.000 0.716 122 K HN 0.149 nan 8.250 nan 0.000 0.444 123 E N -0.504 119.468 120.200 -0.380 0.000 2.442 123 E HA -0.036 4.214 4.350 -0.167 0.000 0.195 123 E C 1.497 177.824 176.600 -0.456 0.000 1.030 123 E CA 0.415 56.427 56.400 -0.647 0.000 0.869 123 E CB 0.265 29.052 29.700 -1.523 0.000 0.857 123 E HN 0.385 nan 8.360 nan 0.000 0.505 124 C N -0.488 118.707 119.300 -0.176 0.000 2.935 124 C HA 0.190 4.550 4.460 -0.167 0.000 0.308 124 C C 2.499 177.479 174.990 -0.017 0.000 1.263 124 C CA -0.364 58.644 59.018 -0.017 0.000 1.738 124 C CB -0.337 27.460 27.740 0.095 0.000 2.237 124 C HN 0.185 nan 8.230 nan 0.000 0.600 125 V N 1.519 121.409 119.914 -0.040 0.000 2.548 125 V HA -0.116 3.904 4.120 -0.167 0.000 0.249 125 V C 2.505 178.586 176.094 -0.021 0.000 1.055 125 V CA 1.828 64.114 62.300 -0.023 0.000 1.065 125 V CB -0.445 31.366 31.823 -0.021 0.000 0.681 125 V HN 0.511 nan 8.190 nan 0.000 0.462 126 R N 0.240 120.719 120.500 -0.035 0.000 2.092 126 R HA 0.042 4.282 4.340 -0.167 0.000 0.231 126 R C 1.517 177.814 176.300 -0.005 0.000 1.119 126 R CA 0.801 56.886 56.100 -0.024 0.000 0.970 126 R CB -0.689 29.589 30.300 -0.037 0.000 0.864 126 R HN 0.605 nan 8.270 nan 0.000 0.440 131 K N 1.813 122.252 120.400 0.064 0.000 2.487 131 K HA 0.187 4.407 4.320 -0.167 0.000 0.192 131 K C -0.237 176.436 176.600 0.122 0.000 1.027 131 K CA 0.138 56.477 56.287 0.086 0.000 1.054 131 K CB 0.138 32.700 32.500 0.103 0.000 0.824 131 K HN 0.111 nan 8.250 nan 0.000 0.510 132 R N -0.691 119.873 120.500 0.107 0.000 3.416 132 R HA -0.214 4.027 4.340 -0.167 0.000 0.263 132 R C -1.165 175.266 176.300 0.218 0.000 1.053 132 R CA 0.756 56.924 56.100 0.113 0.000 0.705 132 R CB -1.945 28.408 30.300 0.089 0.000 1.124 132 R HN 0.385 nan 8.270 nan 0.000 0.444 133 W N -1.123 120.174 121.300 -0.006 0.000 3.818 133 W HA 0.509 5.068 4.660 -0.168 0.000 0.283 133 W C -0.798 175.716 176.519 -0.008 0.000 1.265 133 W CA 0.245 57.585 57.345 -0.008 0.000 1.226 133 W CB 1.615 31.070 29.460 -0.008 0.000 1.281 133 W HN 0.269 nan 8.180 nan 0.000 0.539 134 G N 3.588 111.971 108.800 -0.695 0.000 2.489 134 G HA2 0.656 4.517 3.960 -0.167 0.000 0.291 134 G HA3 0.656 4.517 3.960 -0.167 0.000 0.291 134 G C -2.199 172.195 174.900 -0.843 0.000 1.487 134 G CA -1.176 43.597 45.100 -0.545 0.000 0.795 134 G HN 0.273 nan 8.290 nan 0.000 0.513 135 R N -0.015 120.204 120.500 -0.469 0.000 2.538 135 R HA 0.540 4.780 4.340 -0.167 0.000 0.292 135 R C -1.048 175.167 176.300 -0.142 0.000 1.008 135 R CA -0.714 55.191 56.100 -0.325 0.000 0.896 135 R CB 1.825 31.974 30.300 -0.252 0.000 1.187 135 R HN 0.516 nan 8.270 nan 0.000 0.440 136 I N 4.758 125.257 120.570 -0.118 0.000 2.389 136 I HA 0.488 4.559 4.170 -0.167 0.000 0.288 136 I C -0.186 175.905 176.117 -0.042 0.000 0.999 136 I CA -0.623 60.649 61.300 -0.046 0.000 1.129 136 I CB 1.542 39.538 38.000 -0.006 0.000 1.288 136 I HN 0.372 nan 8.210 nan 0.000 0.444 137 I N 4.994 125.548 120.570 -0.025 0.000 2.499 137 I HA 0.345 4.415 4.170 -0.167 0.000 0.288 137 I C -0.444 175.662 176.117 -0.017 0.000 1.048 137 I CA -0.226 61.058 61.300 -0.027 0.000 1.062 137 I CB 2.123 40.105 38.000 -0.029 0.000 1.238 137 I HN 0.440 nan 8.210 nan 0.000 0.426 138 S N 6.117 121.805 115.700 -0.020 0.000 2.501 138 S HA 0.571 4.941 4.470 -0.167 0.000 0.301 138 S C -0.285 174.289 174.600 -0.043 0.000 1.096 138 S CA -0.623 57.559 58.200 -0.030 0.000 1.063 138 S CB 1.751 64.935 63.200 -0.027 0.000 1.042 138 S HN 0.283 nan 8.310 nan 0.000 0.494 139 I N 3.561 124.104 120.570 -0.045 0.000 2.322 139 I HA 0.273 4.343 4.170 -0.167 0.000 0.292 139 I C 1.171 177.249 176.117 -0.065 0.000 1.060 139 I CA 0.095 61.369 61.300 -0.043 0.000 1.309 139 I CB -0.354 37.631 38.000 -0.024 0.000 1.415 139 I HN 0.778 nan 8.210 nan 0.000 0.492 140 G N 4.584 113.336 108.800 -0.079 0.000 2.975 140 G HA2 0.477 4.337 3.960 -0.167 0.000 0.159 140 G HA3 0.477 4.337 3.960 -0.167 0.000 0.159 140 G C -0.413 174.435 174.900 -0.088 0.000 1.525 140 G CA -0.139 44.895 45.100 -0.110 0.000 1.075 140 G HN 0.580 nan 8.290 nan 0.000 0.574 141 S N -3.075 112.572 115.700 -0.089 0.000 2.558 141 S HA 0.179 4.549 4.470 -0.167 0.000 0.277 141 S C 0.528 175.099 174.600 -0.048 0.000 1.143 141 S CA 0.229 58.404 58.200 -0.040 0.000 0.865 141 S CB 1.262 64.487 63.200 0.043 0.000 1.102 141 S HN 1.160 nan 8.310 nan 0.000 0.454 142 V N 4.625 124.511 119.914 -0.046 0.000 2.546 142 V HA -0.119 3.901 4.120 -0.167 0.000 0.254 142 V C 2.110 178.102 176.094 -0.170 0.000 1.076 142 V CA 2.976 65.235 62.300 -0.068 0.000 1.087 142 V CB -0.565 31.201 31.823 -0.095 0.000 0.674 142 V HN 1.167 nan 8.190 nan 0.000 0.470 143 V N -0.856 118.993 119.914 -0.107 0.000 2.970 143 V HA 0.096 4.116 4.120 -0.167 0.000 0.260 143 V C 2.479 178.522 176.094 -0.086 0.000 1.100 143 V CA 1.763 64.016 62.300 -0.078 0.000 1.122 143 V CB -1.596 30.244 31.823 0.028 0.000 0.721 143 V HN 0.461 nan 8.190 nan 0.000 0.483 144 G N -0.086 108.652 108.800 -0.105 0.000 2.509 144 G HA2 -0.104 3.756 3.960 -0.167 0.000 0.218 144 G HA3 -0.104 3.756 3.960 -0.167 0.000 0.218 144 G C 1.538 176.377 174.900 -0.102 0.000 1.124 144 G CA 1.071 46.106 45.100 -0.109 0.000 0.776 144 G HN 0.589 nan 8.290 nan 0.000 0.547 145 S N -0.370 115.223 115.700 -0.177 0.000 2.545 145 S HA 0.355 4.725 4.470 -0.167 0.000 0.232 145 S C 2.387 176.770 174.600 -0.362 0.000 1.070 145 S CA 0.475 58.527 58.200 -0.247 0.000 0.923 145 S CB 0.370 63.377 63.200 -0.321 0.000 0.806 145 S HN 0.445 nan 8.310 nan 0.000 0.506 146 A N 1.033 123.577 122.820 -0.460 0.000 2.044 146 A HA 0.592 4.812 4.320 -0.167 0.000 0.213 146 A C 1.186 178.708 177.584 -0.104 0.000 1.169 146 A CA 0.694 52.545 52.037 -0.310 0.000 0.724 146 A CB -0.666 18.142 19.000 -0.320 0.000 0.840 146 A HN 0.931 nan 8.150 nan 0.000 0.463 147 G N -1.008 107.742 108.800 -0.085 0.000 2.733 147 G HA2 0.090 3.950 3.960 -0.167 0.000 0.686 147 G HA3 0.090 3.950 3.960 -0.167 0.000 0.686 147 G C -0.845 174.057 174.900 0.004 0.000 1.373 147 G CA -0.046 45.044 45.100 -0.018 0.000 0.838 147 G HN 1.119 nan 8.290 nan 0.000 0.588 148 N N 0.436 119.157 118.700 0.034 0.000 2.521 148 N HA 0.671 5.311 4.740 -0.167 0.000 0.269 148 N C -2.736 172.810 175.510 0.060 0.000 1.079 148 N CA -0.971 52.109 53.050 0.049 0.000 0.980 148 N CB 2.513 41.031 38.487 0.051 0.000 1.667 148 N HN 0.494 nan 8.380 nan 0.000 0.498 149 P HA 0.279 nan 4.420 nan 0.000 0.272 149 P C 0.702 178.037 177.300 0.058 0.000 1.223 149 P CA 0.495 63.630 63.100 0.058 0.000 0.784 149 P CB 0.657 32.388 31.700 0.053 0.000 0.923 150 G N 1.316 110.150 108.800 0.058 0.000 2.184 150 G HA2 -0.273 3.587 3.960 -0.167 0.000 0.264 150 G HA3 -0.273 3.587 3.960 -0.167 0.000 0.264 150 G C 0.339 175.277 174.900 0.063 0.000 0.975 150 G CA 0.067 45.200 45.100 0.054 0.000 0.642 150 G HN 0.625 nan 8.290 nan 0.000 0.536 151 Q N 0.324 120.173 119.800 0.082 0.000 2.215 151 Q HA 0.213 4.453 4.340 -0.167 0.000 0.337 151 Q C 1.812 177.900 176.000 0.147 0.000 0.887 151 Q CA 0.524 56.393 55.803 0.110 0.000 1.134 151 Q CB 0.538 29.341 28.738 0.108 0.000 1.303 151 Q HN 0.594 nan 8.270 nan 0.000 0.421 152 T N -1.281 113.371 114.554 0.163 0.000 2.759 152 T HA -0.215 4.036 4.350 -0.167 0.000 0.269 152 T C 1.620 176.483 174.700 0.271 0.000 1.042 152 T CA 1.894 64.124 62.100 0.216 0.000 1.140 152 T CB -0.195 68.818 68.868 0.241 0.000 0.864 152 T HN 0.374 nan 8.240 nan 0.000 0.455 153 N N 0.755 119.593 118.700 0.229 0.000 2.135 153 N HA -0.115 4.525 4.740 -0.167 0.000 0.186 153 N C 1.760 177.194 175.510 -0.127 0.000 1.027 153 N CA 1.278 54.276 53.050 -0.086 0.000 0.849 153 N CB -1.186 37.240 38.487 -0.101 0.000 1.002 153 N HN 0.505 nan 8.380 nan 0.000 0.425 154 Y N 1.216 121.452 120.300 -0.107 0.000 2.145 154 Y HA -0.109 4.340 4.550 -0.168 0.000 0.286 154 Y C 2.425 178.273 175.900 -0.086 0.000 1.145 154 Y CA 1.214 59.252 58.100 -0.103 0.000 1.148 154 Y CB -0.542 37.879 38.460 -0.065 0.000 0.981 154 Y HN 0.165 nan 8.280 nan 0.000 0.507 155 C N -0.102 119.226 119.300 0.047 0.000 2.429 155 C HA -0.154 4.206 4.460 -0.167 0.000 0.277 155 C C 3.025 177.970 174.990 -0.074 0.000 1.262 155 C CA 1.050 60.054 59.018 -0.024 0.000 1.733 155 C CB -1.781 25.983 27.740 0.040 0.000 2.010 155 C HN 0.706 nan 8.230 nan 0.000 0.483 156 A N 0.763 123.558 122.820 -0.042 0.000 1.877 156 A HA 0.048 4.268 4.320 -0.167 0.000 0.216 156 A C 2.401 179.906 177.584 -0.133 0.000 1.186 156 A CA 2.194 54.209 52.037 -0.037 0.000 0.620 156 A CB -1.037 17.993 19.000 0.049 0.000 0.822 156 A HN 0.574 nan 8.150 nan 0.000 0.443 157 A N -0.403 122.274 122.820 -0.240 0.000 1.883 157 A HA -0.177 4.043 4.320 -0.167 0.000 0.217 157 A C 2.106 179.537 177.584 -0.255 0.000 1.186 157 A CA 1.949 53.823 52.037 -0.271 0.000 0.624 157 A CB -0.373 18.424 19.000 -0.337 0.000 0.822 157 A HN 0.354 nan 8.150 nan 0.000 0.444 158 K N -0.225 119.981 120.400 -0.323 0.000 2.097 158 K HA 0.038 4.258 4.320 -0.167 0.000 0.205 158 K C 2.257 178.759 176.600 -0.163 0.000 1.050 158 K CA 1.263 57.371 56.287 -0.298 0.000 0.938 158 K CB -0.828 31.431 32.500 -0.402 0.000 0.718 158 K HN 0.454 nan 8.250 nan 0.000 0.442 159 A N 1.048 123.796 122.820 -0.120 0.000 1.902 159 A HA -0.064 4.156 4.320 -0.167 0.000 0.217 159 A C 2.477 180.040 177.584 -0.035 0.000 1.181 159 A CA 2.008 54.009 52.037 -0.059 0.000 0.623 159 A CB -1.098 17.882 19.000 -0.032 0.000 0.818 159 A HN 0.364 nan 8.150 nan 0.000 0.443 160 G N -0.456 108.315 108.800 -0.048 0.000 2.442 160 G HA2 -0.134 3.726 3.960 -0.167 0.000 0.219 160 G HA3 -0.134 3.726 3.960 -0.167 0.000 0.219 160 G C 1.489 176.396 174.900 0.013 0.000 1.141 160 G CA 1.239 46.329 45.100 -0.017 0.000 0.763 160 G HN 0.321 nan 8.290 nan 0.000 0.554 161 V N 1.170 121.061 119.914 -0.039 0.000 2.332 161 V HA -0.202 3.818 4.120 -0.167 0.000 0.248 161 V C 2.787 178.925 176.094 0.073 0.000 1.055 161 V CA 1.689 63.983 62.300 -0.010 0.000 1.038 161 V CB -0.394 31.378 31.823 -0.085 0.000 0.651 161 V HN 0.420 nan 8.190 nan 0.000 0.450 162 I N 0.591 121.174 120.570 0.022 0.000 2.179 162 I HA -0.176 3.894 4.170 -0.167 0.000 0.242 162 I C 2.645 178.794 176.117 0.053 0.000 1.088 162 I CA 1.769 63.084 61.300 0.024 0.000 1.357 162 I CB -1.031 36.968 38.000 -0.001 0.000 1.051 162 I HN 0.408 nan 8.210 nan 0.000 0.409 163 G N 0.689 109.527 108.800 0.063 0.000 2.446 163 G HA2 -0.333 3.527 3.960 -0.167 0.000 0.217 163 G HA3 -0.333 3.527 3.960 -0.167 0.000 0.217 163 G C 1.654 176.609 174.900 0.093 0.000 1.168 163 G CA 0.759 45.900 45.100 0.068 0.000 0.771 163 G HN 0.369 nan 8.290 nan 0.000 0.551 164 F N 2.103 122.046 119.950 -0.011 0.000 2.095 164 F HA -0.136 4.291 4.527 -0.167 0.000 0.298 164 F C 2.896 178.698 175.800 0.003 0.000 1.104 164 F CA 2.057 60.056 58.000 -0.000 0.000 1.232 164 F CB -0.142 38.858 39.000 0.000 0.000 0.987 164 F HN 0.160 nan 8.300 nan 0.000 0.475 165 S N 0.219 115.983 115.700 0.108 0.000 2.368 165 S HA -0.155 4.215 4.470 -0.167 0.000 0.224 165 S C 1.840 176.369 174.600 -0.118 0.000 1.029 165 S CA 1.279 59.474 58.200 -0.008 0.000 0.988 165 S CB -0.271 62.965 63.200 0.060 0.000 0.838 165 S HN 0.383 nan 8.310 nan 0.000 0.462 166 K N 1.081 121.436 120.400 -0.076 0.000 2.057 166 K HA -0.031 4.189 4.320 -0.167 0.000 0.207 166 K C 2.538 179.100 176.600 -0.063 0.000 1.049 166 K CA 1.336 57.566 56.287 -0.096 0.000 0.931 166 K CB -0.304 32.188 32.500 -0.013 0.000 0.714 166 K HN 0.267 nan 8.250 nan 0.000 0.440 167 S N 1.129 116.817 115.700 -0.020 0.000 2.368 167 S HA -0.110 4.260 4.470 -0.167 0.000 0.224 167 S C 1.950 176.524 174.600 -0.043 0.000 1.029 167 S CA 0.780 59.009 58.200 0.049 0.000 0.988 167 S CB -0.151 63.015 63.200 -0.056 0.000 0.838 167 S HN 0.220 nan 8.310 nan 0.000 0.462 168 L N 2.021 123.082 121.223 -0.270 0.000 2.093 168 L HA 0.203 4.443 4.340 -0.167 0.000 0.208 168 L C 2.527 179.295 176.870 -0.170 0.000 1.085 168 L CA 1.907 56.577 54.840 -0.284 0.000 0.755 168 L CB -1.310 40.461 42.059 -0.481 0.000 0.904 168 L HN 0.343 nan 8.230 nan 0.000 0.435 169 A N -1.024 121.674 122.820 -0.203 0.000 1.917 169 A HA -0.295 3.925 4.320 -0.167 0.000 0.219 169 A C 2.140 179.588 177.584 -0.226 0.000 1.182 169 A CA 2.219 54.112 52.037 -0.240 0.000 0.633 169 A CB -1.194 17.612 19.000 -0.324 0.000 0.819 169 A HN 0.562 nan 8.150 nan 0.000 0.448 170 Y N 0.160 120.393 120.300 -0.111 0.000 2.165 170 Y HA -0.186 4.265 4.550 -0.166 0.000 0.286 170 Y C 2.493 178.344 175.900 -0.083 0.000 1.155 170 Y CA 1.750 59.796 58.100 -0.089 0.000 1.164 170 Y CB -0.403 38.008 38.460 -0.081 0.000 0.978 170 Y HN 0.455 nan 8.280 nan 0.000 0.513 171 E N -0.554 119.685 120.200 0.065 0.000 2.152 171 E HA -0.114 4.136 4.350 -0.167 0.000 0.192 171 E C 1.933 178.523 176.600 -0.016 0.000 0.983 171 E CA 1.653 58.060 56.400 0.012 0.000 0.818 171 E CB -0.104 29.583 29.700 -0.021 0.000 0.758 171 E HN 0.467 nan 8.360 nan 0.000 0.467 172 V N -2.989 116.897 119.914 -0.046 0.000 3.643 172 V HA 0.365 4.385 4.120 -0.167 0.000 0.280 172 V C 1.992 178.046 176.094 -0.067 0.000 1.351 172 V CA 0.529 62.794 62.300 -0.058 0.000 1.073 172 V CB 0.357 32.132 31.823 -0.080 0.000 0.863 172 V HN 0.113 nan 8.190 nan 0.000 0.436 173 A N 2.301 125.080 122.820 -0.067 0.000 1.917 173 A HA -0.215 4.005 4.320 -0.167 0.000 0.219 173 A C 2.472 180.033 177.584 -0.038 0.000 1.182 173 A CA 2.580 54.574 52.037 -0.071 0.000 0.633 173 A CB -1.029 17.928 19.000 -0.071 0.000 0.819 173 A HN 1.078 nan 8.150 nan 0.000 0.448 174 S N -1.539 114.151 115.700 -0.017 0.000 2.595 174 S HA -0.017 4.353 4.470 -0.167 0.000 0.235 174 S C 1.288 175.887 174.600 -0.002 0.000 0.974 174 S CA 0.660 58.859 58.200 -0.001 0.000 0.942 174 S CB -0.145 63.058 63.200 0.005 0.000 0.766 174 S HN 0.435 nan 8.310 nan 0.000 0.536 175 R N 1.189 121.679 120.500 -0.017 0.000 2.577 175 R HA 0.285 4.525 4.340 -0.167 0.000 0.344 175 R C -0.344 175.941 176.300 -0.025 0.000 1.037 175 R CA 0.171 56.265 56.100 -0.009 0.000 1.102 175 R CB -1.190 29.104 30.300 -0.010 0.000 1.313 175 R HN 0.663 nan 8.270 nan 0.000 0.561 176 N N 0.525 119.198 118.700 -0.046 0.000 2.735 176 N HA -0.197 4.443 4.740 -0.167 0.000 0.248 176 N C -0.810 174.538 175.510 -0.269 0.000 1.083 176 N CA 0.477 53.470 53.050 -0.095 0.000 0.703 176 N CB -1.248 37.242 38.487 0.005 0.000 1.005 176 N HN 0.265 nan 8.380 nan 0.000 0.550 177 I N 0.568 120.998 120.570 -0.233 0.000 2.378 177 I HA 0.292 4.362 4.170 -0.167 0.000 0.291 177 I C 0.772 176.732 176.117 -0.262 0.000 0.992 177 I CA -0.681 60.436 61.300 -0.305 0.000 1.154 177 I CB 1.497 39.379 38.000 -0.197 0.000 1.315 177 I HN 0.095 nan 8.210 nan 0.000 0.448 178 T N 3.306 117.674 114.554 -0.309 0.000 2.902 178 T HA 0.756 5.006 4.350 -0.167 0.000 0.283 178 T C -0.537 174.045 174.700 -0.196 0.000 1.009 178 T CA -0.679 61.278 62.100 -0.238 0.000 1.051 178 T CB 1.840 70.565 68.868 -0.238 0.000 0.999 178 T HN 0.239 nan 8.240 nan 0.000 0.474 179 V N 3.665 123.481 119.914 -0.164 0.000 2.524 179 V HA 0.577 4.597 4.120 -0.167 0.000 0.297 179 V C -0.814 175.216 176.094 -0.106 0.000 1.035 179 V CA -0.878 61.351 62.300 -0.119 0.000 0.867 179 V CB 1.385 33.140 31.823 -0.113 0.000 1.004 179 V HN 0.987 nan 8.190 nan 0.000 0.426 180 N N 2.358 121.012 118.700 -0.077 0.000 2.525 180 N HA 0.735 5.375 4.740 -0.167 0.000 0.270 180 N C -1.555 173.926 175.510 -0.049 0.000 1.321 180 N CA -0.440 52.567 53.050 -0.071 0.000 0.797 180 N CB 2.810 41.250 38.487 -0.077 0.000 1.529 180 N HN 0.335 nan 8.380 nan 0.000 0.491 181 V N 1.059 120.938 119.914 -0.059 0.000 2.656 181 V HA 0.445 4.465 4.120 -0.167 0.000 0.307 181 V C -0.417 175.626 176.094 -0.085 0.000 1.051 181 V CA -0.738 61.522 62.300 -0.066 0.000 0.893 181 V CB 2.184 33.961 31.823 -0.076 0.000 0.999 181 V HN 0.358 nan 8.190 nan 0.000 0.426 182 V N 3.879 123.750 119.914 -0.071 0.000 2.347 182 V HA 0.699 4.719 4.120 -0.167 0.000 0.280 182 V C 0.371 176.413 176.094 -0.086 0.000 1.021 182 V CA -0.426 61.834 62.300 -0.067 0.000 0.847 182 V CB 1.557 33.368 31.823 -0.020 0.000 0.990 182 V HN 0.976 nan 8.190 nan 0.000 0.444 183 A N 8.090 130.829 122.820 -0.135 0.000 2.322 183 A HA 0.807 5.027 4.320 -0.167 0.000 0.327 183 A C -2.718 174.854 177.584 -0.020 0.000 1.394 183 A CA -1.663 50.306 52.037 -0.114 0.000 0.921 183 A CB 0.570 19.428 19.000 -0.236 0.000 1.153 183 A HN 0.596 nan 8.150 nan 0.000 0.523 184 P HA 0.313 nan 4.420 nan 0.000 0.275 184 P C 0.833 178.122 177.300 -0.020 0.000 1.228 184 P CA 0.158 63.262 63.100 0.006 0.000 0.786 184 P CB 1.410 33.111 31.700 0.003 0.000 0.927 185 G N 1.396 110.187 108.800 -0.016 0.000 3.086 185 G HA2 0.263 4.123 3.960 -0.167 0.000 0.159 185 G HA3 0.263 4.123 3.960 -0.167 0.000 0.159 185 G C -0.820 173.966 174.900 -0.189 0.000 1.654 185 G CA -0.380 44.650 45.100 -0.117 0.000 1.078 185 G HN 0.326 nan 8.290 nan 0.000 0.558 186 F N 0.868 120.840 119.950 0.036 0.000 2.445 186 F HA 0.458 4.885 4.527 -0.168 0.000 0.359 186 F C 0.276 176.091 175.800 0.025 0.000 1.101 186 F CA -0.215 57.800 58.000 0.025 0.000 1.177 186 F CB 1.121 40.128 39.000 0.011 0.000 1.110 186 F HN -0.136 nan 8.300 nan 0.000 0.522 187 I N 2.718 123.398 120.570 0.183 0.000 2.608 187 I HA 0.410 4.480 4.170 -0.167 0.000 0.295 187 I C 0.122 176.301 176.117 0.104 0.000 1.049 187 I CA -1.269 60.101 61.300 0.116 0.000 1.063 187 I CB 1.429 39.475 38.000 0.076 0.000 1.248 187 I HN 0.556 nan 8.210 nan 0.000 0.424 188 A N 3.905 126.772 122.820 0.079 0.000 2.531 188 A HA 0.521 4.741 4.320 -0.167 0.000 0.236 188 A C 0.390 178.007 177.584 0.055 0.000 1.062 188 A CA 0.583 52.656 52.037 0.061 0.000 0.760 188 A CB 0.313 19.340 19.000 0.045 0.000 0.995 188 A HN 0.904 nan 8.150 nan 0.000 0.501 198 E N 3.065 123.266 120.200 0.003 0.000 2.639 198 E HA 0.293 4.543 4.350 -0.167 0.000 0.378 198 E C 0.299 176.910 176.600 0.018 0.000 1.002 198 E CA -0.617 55.789 56.400 0.009 0.000 0.747 198 E CB 0.562 30.265 29.700 0.006 0.000 1.571 198 E HN 0.236 nan 8.360 nan 0.000 0.382 199 Q N -0.214 119.610 119.800 0.040 0.000 2.755 199 Q HA -0.418 3.822 4.340 -0.167 0.000 0.190 199 Q C 1.873 177.896 176.000 0.038 0.000 2.840 199 Q CA 2.901 58.738 55.803 0.056 0.000 0.265 199 Q CB -1.786 26.964 28.738 0.019 0.000 0.240 199 Q HN 0.602 nan 8.270 nan 0.000 0.447 200 K N 0.375 120.775 120.400 -0.000 0.000 2.057 200 K HA 0.073 4.293 4.320 -0.167 0.000 0.206 200 K C 2.284 178.863 176.600 -0.035 0.000 1.050 200 K CA 2.372 58.637 56.287 -0.037 0.000 0.935 200 K CB -1.403 31.084 32.500 -0.022 0.000 0.715 200 K HN 0.625 nan 8.250 nan 0.000 0.439 201 S N 0.232 115.936 115.700 0.007 0.000 2.359 201 S HA -0.065 4.305 4.470 -0.167 0.000 0.224 201 S C 2.026 176.645 174.600 0.032 0.000 1.035 201 S CA 1.816 60.026 58.200 0.018 0.000 1.018 201 S CB -0.482 62.742 63.200 0.040 0.000 0.876 201 S HN 0.588 nan 8.310 nan 0.000 0.448 202 F N 1.964 121.872 119.950 -0.069 0.000 2.113 202 F HA -0.039 4.388 4.527 -0.166 0.000 0.297 202 F C 1.941 177.677 175.800 -0.106 0.000 1.103 202 F CA 0.758 58.715 58.000 -0.071 0.000 1.248 202 F CB -0.262 38.700 39.000 -0.063 0.000 0.999 202 F HN 0.158 nan 8.300 nan 0.000 0.475 203 I N 1.368 121.758 120.570 -0.301 0.000 2.145 203 I HA -0.338 3.732 4.170 -0.167 0.000 0.244 203 I C 2.634 178.486 176.117 -0.442 0.000 1.075 203 I CA 1.726 62.719 61.300 -0.512 0.000 1.332 203 I CB -2.190 35.486 38.000 -0.540 0.000 1.033 203 I HN 0.279 nan 8.210 nan 0.000 0.410 204 A N 0.054 122.712 122.820 -0.271 0.000 2.209 204 A HA -0.105 4.115 4.320 -0.167 0.000 0.212 204 A C 2.161 179.653 177.584 -0.152 0.000 1.158 204 A CA 1.521 53.459 52.037 -0.164 0.000 0.742 204 A CB -0.949 17.997 19.000 -0.091 0.000 0.790 204 A HN 0.596 nan 8.150 nan 0.000 0.472 205 T N -2.988 111.429 114.554 -0.228 0.000 3.088 205 T HA 0.057 4.307 4.350 -0.167 0.000 0.259 205 T C 1.366 175.949 174.700 -0.195 0.000 1.122 205 T CA 1.144 63.133 62.100 -0.185 0.000 1.095 205 T CB -0.175 68.586 68.868 -0.177 0.000 0.930 205 T HN 0.446 nan 8.240 nan 0.000 0.508 206 K N 0.468 120.715 120.400 -0.255 0.000 2.404 206 K HA 0.394 4.614 4.320 -0.167 0.000 0.194 206 K C -0.079 176.492 176.600 -0.049 0.000 1.023 206 K CA 0.104 56.296 56.287 -0.159 0.000 1.094 206 K CB 0.288 32.671 32.500 -0.194 0.000 0.841 206 K HN 0.460 nan 8.250 nan 0.000 0.523 207 I N 1.291 121.833 120.570 -0.048 0.000 2.382 207 I HA 0.167 4.237 4.170 -0.167 0.000 0.286 207 I C -1.940 174.175 176.117 -0.004 0.000 1.002 207 I CA -2.604 58.702 61.300 0.009 0.000 1.135 207 I CB 1.820 39.838 38.000 0.030 0.000 1.288 207 I HN -0.211 nan 8.210 nan 0.000 0.448 208 P HA -0.248 nan 4.420 nan 0.000 0.217 208 P C 1.657 178.957 177.300 -0.002 0.000 1.162 208 P CA 1.616 64.715 63.100 -0.002 0.000 0.901 208 P CB 0.128 31.828 31.700 0.000 0.000 0.793 209 S N -1.728 113.976 115.700 0.007 0.000 2.469 209 S HA 0.015 4.385 4.470 -0.167 0.000 0.238 209 S C 1.738 176.339 174.600 0.001 0.000 0.998 209 S CA 1.063 59.267 58.200 0.007 0.000 0.957 209 S CB -1.575 61.634 63.200 0.015 0.000 0.764 209 S HN 0.373 nan 8.310 nan 0.000 0.514 210 G N 0.020 108.817 108.800 -0.005 0.000 2.148 210 G HA2 -0.182 3.679 3.960 -0.167 0.000 0.254 210 G HA3 -0.182 3.679 3.960 -0.167 0.000 0.254 210 G C -0.188 174.704 174.900 -0.013 0.000 0.981 210 G CA 0.365 45.456 45.100 -0.016 0.000 0.670 210 G HN 0.631 nan 8.290 nan 0.000 0.528 211 Q N -0.819 118.981 119.800 -0.001 0.000 2.416 211 Q HA 0.554 4.794 4.340 -0.167 0.000 0.281 211 Q C -0.255 175.759 176.000 0.023 0.000 1.067 211 Q CA -0.875 54.931 55.803 0.005 0.000 0.809 211 Q CB 2.441 31.185 28.738 0.011 0.000 1.418 211 Q HN 0.494 nan 8.270 nan 0.000 0.411 212 I N 0.550 121.134 120.570 0.024 0.000 2.519 212 I HA 0.428 4.498 4.170 -0.167 0.000 0.287 212 I C 0.492 176.648 176.117 0.065 0.000 1.047 212 I CA 0.089 61.426 61.300 0.061 0.000 1.381 212 I CB 0.928 38.957 38.000 0.050 0.000 1.417 212 I HN 0.696 nan 8.210 nan 0.000 0.540 213 G N 5.612 114.464 108.800 0.086 0.000 2.588 213 G HA2 0.330 4.190 3.960 -0.167 0.000 0.278 213 G HA3 0.330 4.190 3.960 -0.167 0.000 0.278 213 G C -0.871 174.065 174.900 0.061 0.000 1.307 213 G CA -0.481 44.660 45.100 0.067 0.000 1.016 213 G HN 0.817 nan 8.290 nan 0.000 0.503 214 E N -0.818 119.413 120.200 0.051 0.000 2.336 214 E HA 0.410 4.660 4.350 -0.167 0.000 0.267 214 E C -2.380 174.249 176.600 0.049 0.000 0.906 214 E CA -1.912 54.517 56.400 0.047 0.000 0.781 214 E CB 2.354 32.077 29.700 0.038 0.000 1.261 214 E HN 0.080 nan 8.360 nan 0.000 0.436 215 P HA -0.212 nan 4.420 nan 0.000 0.217 215 P C 0.745 178.077 177.300 0.053 0.000 1.151 215 P CA 1.566 64.702 63.100 0.061 0.000 0.849 215 P CB 0.122 31.869 31.700 0.079 0.000 0.787 216 K N -0.745 119.681 120.400 0.043 0.000 2.211 216 K HA -0.161 4.060 4.320 -0.167 0.000 0.204 216 K C 1.571 178.191 176.600 0.032 0.000 1.047 216 K CA 1.315 57.621 56.287 0.031 0.000 0.935 216 K CB -0.516 31.993 32.500 0.016 0.000 0.728 216 K HN 0.196 nan 8.250 nan 0.000 0.452 217 D N 0.893 121.314 120.400 0.035 0.000 2.123 217 D HA -0.161 4.379 4.640 -0.167 0.000 0.196 217 D C 1.800 178.123 176.300 0.039 0.000 0.992 217 D CA 1.045 55.066 54.000 0.035 0.000 0.833 217 D CB -0.018 40.805 40.800 0.038 0.000 0.954 217 D HN 0.113 nan 8.370 nan 0.000 0.455 218 I N 1.077 121.672 120.570 0.041 0.000 2.333 218 I HA -0.078 3.992 4.170 -0.167 0.000 0.246 218 I C 2.530 178.672 176.117 0.042 0.000 1.106 218 I CA 0.375 61.699 61.300 0.039 0.000 1.411 218 I CB -1.504 36.517 38.000 0.036 0.000 1.082 218 I HN -0.141 nan 8.210 nan 0.000 0.420 219 A N 1.201 124.046 122.820 0.042 0.000 1.908 219 A HA -0.144 4.076 4.320 -0.167 0.000 0.218 219 A C 2.560 180.175 177.584 0.051 0.000 1.181 219 A CA 2.183 54.244 52.037 0.041 0.000 0.627 219 A CB -0.818 18.204 19.000 0.036 0.000 0.818 219 A HN 0.405 nan 8.150 nan 0.000 0.445 220 A N -0.380 122.472 122.820 0.053 0.000 1.930 220 A HA 0.210 4.430 4.320 -0.167 0.000 0.217 220 A C 2.472 180.118 177.584 0.103 0.000 1.175 220 A CA 1.953 54.030 52.037 0.067 0.000 0.627 220 A CB -0.882 18.145 19.000 0.044 0.000 0.815 220 A HN 1.014 nan 8.150 nan 0.000 0.443 221 A N -0.582 122.292 122.820 0.091 0.000 1.898 221 A HA 0.047 4.267 4.320 -0.167 0.000 0.216 221 A C 2.214 179.883 177.584 0.142 0.000 1.181 221 A CA 1.620 53.735 52.037 0.130 0.000 0.620 221 A CB -0.904 18.146 19.000 0.084 0.000 0.819 221 A HN 0.346 nan 8.150 nan 0.000 0.442 222 V N -0.021 119.942 119.914 0.083 0.000 2.287 222 V HA -0.274 3.746 4.120 -0.167 0.000 0.248 222 V C 3.057 179.187 176.094 0.060 0.000 1.053 222 V CA 2.057 64.389 62.300 0.054 0.000 1.027 222 V CB -1.173 30.669 31.823 0.031 0.000 0.646 222 V HN 0.610 nan 8.190 nan 0.000 0.447 223 A N -0.728 122.140 122.820 0.080 0.000 1.969 223 A HA -0.213 4.007 4.320 -0.167 0.000 0.218 223 A C 2.084 179.740 177.584 0.120 0.000 1.169 223 A CA 1.861 53.947 52.037 0.081 0.000 0.635 223 A CB -0.644 18.402 19.000 0.077 0.000 0.810 223 A HN 0.543 nan 8.150 nan 0.000 0.445 224 F N 0.730 120.696 119.950 0.026 0.000 2.075 224 F HA -0.105 4.319 4.527 -0.171 0.000 0.297 224 F C 1.824 177.643 175.800 0.033 0.000 1.113 224 F CA 1.627 59.646 58.000 0.031 0.000 1.218 224 F CB -0.468 38.547 39.000 0.024 0.000 0.984 224 F HN 0.126 nan 8.300 nan 0.000 0.472 225 L N 0.019 121.151 121.223 -0.150 0.000 2.191 225 L HA -0.170 4.070 4.340 -0.167 0.000 0.212 225 L C 2.541 179.287 176.870 -0.207 0.000 1.103 225 L CA 1.078 55.759 54.840 -0.266 0.000 0.769 225 L CB -1.033 40.974 42.059 -0.086 0.000 0.908 225 L HN 0.302 nan 8.230 nan 0.000 0.438 226 A N -0.634 122.130 122.820 -0.094 0.000 2.169 226 A HA 0.027 4.247 4.320 -0.167 0.000 0.212 226 A C 1.394 179.021 177.584 0.071 0.000 1.153 226 A CA 0.493 52.522 52.037 -0.012 0.000 0.756 226 A CB -0.246 18.777 19.000 0.039 0.000 0.813 226 A HN 0.429 nan 8.150 nan 0.000 0.471 227 S N -0.548 115.146 115.700 -0.010 0.000 2.603 227 S HA 0.262 4.632 4.470 -0.167 0.000 0.268 227 S C 0.716 175.359 174.600 0.071 0.000 1.317 227 S CA 0.311 58.539 58.200 0.046 0.000 1.012 227 S CB 1.234 64.442 63.200 0.013 0.000 0.926 227 S HN 0.286 nan 8.310 nan 0.000 0.539 228 E N 0.909 121.192 120.200 0.138 0.000 2.265 228 E HA -0.190 4.060 4.350 -0.167 0.000 0.196 228 E C 1.707 178.354 176.600 0.078 0.000 0.996 228 E CA 1.758 58.266 56.400 0.180 0.000 0.832 228 E CB -0.310 29.469 29.700 0.132 0.000 0.756 228 E HN 0.904 nan 8.360 nan 0.000 0.491 229 E N -0.874 119.339 120.200 0.022 0.000 2.481 229 E HA 0.027 4.277 4.350 -0.167 0.000 0.195 229 E C 0.940 177.500 176.600 -0.067 0.000 1.047 229 E CA 0.635 57.050 56.400 0.024 0.000 0.867 229 E CB 0.174 29.934 29.700 0.101 0.000 0.858 229 E HN 0.217 nan 8.360 nan 0.000 0.513 230 A N 2.160 124.832 122.820 -0.247 0.000 2.507 230 A HA 0.088 4.308 4.320 -0.167 0.000 0.270 230 A C 1.660 179.159 177.584 -0.141 0.000 1.318 230 A CA -0.314 51.512 52.037 -0.351 0.000 0.924 230 A CB -0.354 18.165 19.000 -0.803 0.000 1.061 230 A HN 0.302 nan 8.150 nan 0.000 0.516 231 K N -1.694 118.686 120.400 -0.032 0.000 2.280 231 K HA -0.140 4.080 4.320 -0.167 0.000 0.202 231 K C 0.961 177.608 176.600 0.079 0.000 1.047 231 K CA 1.263 57.555 56.287 0.007 0.000 0.942 231 K CB -0.305 32.236 32.500 0.068 0.000 0.739 231 K HN 0.351 nan 8.250 nan 0.000 0.457 232 Y N 1.634 121.896 120.300 -0.063 0.000 2.493 232 Y HA 0.363 4.812 4.550 -0.168 0.000 0.275 232 Y C -0.180 175.687 175.900 -0.056 0.000 1.183 232 Y CA -1.449 56.622 58.100 -0.048 0.000 1.258 232 Y CB 0.319 38.768 38.460 -0.017 0.000 1.108 232 Y HN -0.082 nan 8.280 nan 0.000 0.521 233 I N 0.668 121.205 120.570 -0.056 0.000 2.328 233 I HA 0.284 4.354 4.170 -0.167 0.000 0.287 233 I C -0.035 175.990 176.117 -0.153 0.000 1.012 233 I CA -0.235 61.001 61.300 -0.106 0.000 1.195 233 I CB 1.343 39.309 38.000 -0.057 0.000 1.350 233 I HN -0.123 nan 8.210 nan 0.000 0.464 234 T N 3.522 117.961 114.554 -0.191 0.000 2.982 234 T HA 0.547 4.797 4.350 -0.167 0.000 0.321 234 T C 0.356 174.929 174.700 -0.211 0.000 1.229 234 T CA 0.301 62.281 62.100 -0.200 0.000 1.044 234 T CB 1.491 70.224 68.868 -0.225 0.000 1.184 234 T HN 0.925 nan 8.240 nan 0.000 0.477 235 G N 2.820 111.506 108.800 -0.191 0.000 2.143 235 G HA2 -0.162 3.698 3.960 -0.167 0.000 0.248 235 G HA3 -0.162 3.698 3.960 -0.167 0.000 0.248 235 G C -0.099 174.727 174.900 -0.123 0.000 0.991 235 G CA 0.170 45.158 45.100 -0.186 0.000 0.689 235 G HN 0.732 nan 8.290 nan 0.000 0.522 236 Q N -0.073 119.666 119.800 -0.100 0.000 2.248 236 Q HA 0.688 4.928 4.340 -0.167 0.000 0.263 236 Q C -0.267 175.696 176.000 -0.062 0.000 1.007 236 Q CA -0.198 55.566 55.803 -0.065 0.000 0.877 236 Q CB 1.632 30.340 28.738 -0.050 0.000 1.315 236 Q HN 0.194 nan 8.270 nan 0.000 0.454 237 T N 1.882 116.401 114.554 -0.057 0.000 2.786 237 T HA 0.402 4.653 4.350 -0.167 0.000 0.283 237 T C -0.752 173.860 174.700 -0.147 0.000 0.992 237 T CA -0.505 61.517 62.100 -0.131 0.000 0.954 237 T CB 0.567 69.341 68.868 -0.156 0.000 0.934 237 T HN 0.250 nan 8.240 nan 0.000 0.440 238 L N 5.202 126.334 121.223 -0.151 0.000 2.276 238 L HA 0.386 4.626 4.340 -0.167 0.000 0.286 238 L C -0.429 176.373 176.870 -0.113 0.000 1.024 238 L CA -0.417 54.385 54.840 -0.062 0.000 0.826 238 L CB 0.127 42.195 42.059 0.014 0.000 1.211 238 L HN 0.630 nan 8.230 nan 0.000 0.422 239 H N 4.932 124.036 119.070 0.057 0.000 2.620 239 H HA 0.362 4.818 4.556 -0.166 0.000 0.313 239 H C -0.762 174.595 175.328 0.050 0.000 1.075 239 H CA -0.330 55.757 56.048 0.066 0.000 1.397 239 H CB 1.509 31.342 29.762 0.118 0.000 1.446 239 H HN 0.372 nan 8.280 nan 0.000 0.493 240 V N 5.000 124.996 119.914 0.136 0.000 2.289 240 V HA 0.058 4.078 4.120 -0.167 0.000 0.272 240 V C 0.163 176.311 176.094 0.090 0.000 1.026 240 V CA -0.661 61.694 62.300 0.091 0.000 0.807 240 V CB 0.381 32.238 31.823 0.057 0.000 1.044 240 V HN 0.826 nan 8.190 nan 0.000 0.443 241 N N 1.734 120.493 118.700 0.098 0.000 2.162 241 N HA 0.177 4.817 4.740 -0.167 0.000 0.232 241 N C 0.948 176.511 175.510 0.089 0.000 1.361 241 N CA 0.232 53.339 53.050 0.096 0.000 0.786 241 N CB 0.492 39.047 38.487 0.113 0.000 1.290 241 N HN 0.691 nan 8.380 nan 0.000 0.505 242 G N -0.376 108.465 108.800 0.069 0.000 2.203 242 G HA2 0.209 4.069 3.960 -0.167 0.000 0.263 242 G HA3 0.209 4.069 3.960 -0.167 0.000 0.263 242 G C 0.786 175.711 174.900 0.041 0.000 1.012 242 G CA 0.734 45.865 45.100 0.052 0.000 0.749 242 G HN 1.492 nan 8.290 nan 0.000 0.512 247 A N 0.000 122.500 122.820 -0.534 0.000 2.254 247 A HA 0.000 4.220 4.320 -0.167 0.000 0.244 247 A CA 0.000 51.852 52.037 -0.308 0.000 0.836 247 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486