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 1o66_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAKNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGLT PQSVFAXXXX DATA SEQUENCE XXXXXGGKAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.000 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 1 L N 3.981 125.204 121.223 -0.000 0.000 2.455 1 L HA 0.319 4.659 4.340 0.000 0.000 0.272 1 L C -0.076 176.797 176.870 0.004 0.000 1.174 1 L CA -0.162 54.681 54.840 0.006 0.000 0.869 1 L CB 0.286 42.342 42.059 -0.005 0.000 1.130 1 L HN 0.343 nan 8.230 nan 0.000 0.474 2 I N 2.972 123.553 120.570 0.020 0.000 2.396 2 I HA 0.167 4.337 4.170 0.000 0.000 0.289 2 I C 0.727 176.855 176.117 0.018 0.000 1.056 2 I CA 0.242 61.553 61.300 0.018 0.000 1.365 2 I CB 0.781 38.797 38.000 0.027 0.000 1.407 2 I HN 0.680 nan 8.210 nan 0.000 0.509 3 T N 2.352 116.906 114.554 0.000 0.000 2.910 3 T HA 0.484 4.834 4.350 0.000 0.000 0.287 3 T C 1.191 175.889 174.700 -0.003 0.000 1.050 3 T CA -0.720 61.373 62.100 -0.011 0.000 1.011 3 T CB 1.818 70.669 68.868 -0.028 0.000 1.195 3 T HN 0.152 nan 8.240 nan 0.000 0.540 4 V N 1.543 121.453 119.914 -0.006 0.000 2.392 4 V HA -0.169 3.951 4.120 0.000 0.000 0.249 4 V C 2.898 178.988 176.094 -0.005 0.000 1.059 4 V CA 2.134 64.433 62.300 -0.003 0.000 1.051 4 V CB -1.059 30.763 31.823 -0.003 0.000 0.658 4 V HN 0.966 nan 8.190 nan 0.000 0.455 5 N N 0.254 118.948 118.700 -0.009 0.000 2.223 5 N HA -0.164 4.576 4.740 0.000 0.000 0.185 5 N C 1.766 177.271 175.510 -0.008 0.000 1.016 5 N CA 2.025 55.070 53.050 -0.009 0.000 0.863 5 N CB -0.016 38.464 38.487 -0.012 0.000 0.983 5 N HN 0.515 nan 8.380 nan 0.000 0.429 6 T N 1.877 116.426 114.554 -0.008 0.000 2.746 6 T HA -0.029 4.321 4.350 0.000 0.000 0.267 6 T C 2.068 176.764 174.700 -0.006 0.000 1.039 6 T CA 0.813 62.909 62.100 -0.007 0.000 1.142 6 T CB -0.122 68.743 68.868 -0.005 0.000 0.866 6 T HN 0.197 nan 8.240 nan 0.000 0.444 7 L N 0.750 121.970 121.223 -0.005 0.000 2.093 7 L HA -0.125 4.215 4.340 0.000 0.000 0.208 7 L C 2.867 179.733 176.870 -0.007 0.000 1.085 7 L CA 1.322 56.159 54.840 -0.006 0.000 0.755 7 L CB -0.717 41.340 42.059 -0.004 0.000 0.904 7 L HN 0.324 nan 8.230 nan 0.000 0.435 8 Q N 0.289 120.085 119.800 -0.006 0.000 2.079 8 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 8 Q C 0.817 176.813 176.000 -0.007 0.000 0.974 8 Q CA 0.981 56.781 55.803 -0.006 0.000 0.840 8 Q CB -0.050 28.685 28.738 -0.005 0.000 0.898 8 Q HN 0.476 nan 8.270 nan 0.000 0.430 12 A N 1.358 124.174 122.820 -0.007 0.000 1.969 12 A HA 0.116 4.436 4.320 0.000 0.000 0.218 12 A C 2.044 179.624 177.584 -0.007 0.000 1.169 12 A CA 1.921 53.954 52.037 -0.006 0.000 0.635 12 A CB -0.455 18.541 19.000 -0.006 0.000 0.810 12 A HN 0.436 nan 8.150 nan 0.000 0.445 13 A N -2.054 120.761 122.820 -0.008 0.000 2.218 13 A HA 0.419 4.739 4.320 0.000 0.000 0.209 13 A C 1.801 179.380 177.584 -0.008 0.000 1.168 13 A CA 1.184 53.216 52.037 -0.008 0.000 0.804 13 A CB -0.748 18.247 19.000 -0.008 0.000 0.834 13 A HN 1.849 nan 8.150 nan 0.000 0.482 14 G N -0.255 108.539 108.800 -0.010 0.000 2.143 14 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 14 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 14 G C -0.241 174.651 174.900 -0.013 0.000 0.991 14 G CA 0.282 45.376 45.100 -0.011 0.000 0.689 14 G HN 0.654 nan 8.290 nan 0.000 0.522 15 E N 1.297 121.488 120.200 -0.014 0.000 2.129 15 E HA 0.315 4.665 4.350 0.000 0.000 0.283 15 E C 0.255 176.841 176.600 -0.022 0.000 1.080 15 E CA -0.569 55.820 56.400 -0.018 0.000 0.867 15 E CB 0.760 30.450 29.700 -0.017 0.000 1.056 15 E HN 0.054 nan 8.360 nan 0.000 0.404 16 K N 2.778 123.162 120.400 -0.027 0.000 2.401 16 K HA 0.186 4.506 4.320 0.000 0.000 0.278 16 K C 0.186 176.762 176.600 -0.040 0.000 1.018 16 K CA 0.079 56.347 56.287 -0.033 0.000 0.981 16 K CB 0.477 32.954 32.500 -0.039 0.000 0.933 16 K HN 0.469 nan 8.250 nan 0.000 0.477 17 I N 2.161 122.711 120.570 -0.033 0.000 2.365 17 I HA 0.193 4.363 4.170 0.000 0.000 0.291 17 I C 0.675 176.773 176.117 -0.032 0.000 1.004 17 I CA -0.428 60.855 61.300 -0.028 0.000 1.311 17 I CB 1.466 39.456 38.000 -0.015 0.000 1.401 17 I HN 0.567 nan 8.210 nan 0.000 0.491 21 T N -0.373 114.062 114.554 -0.199 0.000 2.868 21 T HA 0.804 5.154 4.350 0.000 0.000 0.292 21 T C -0.198 174.187 174.700 -0.524 0.000 1.028 21 T CA -0.081 61.834 62.100 -0.308 0.000 1.059 21 T CB 1.851 70.576 68.868 -0.239 0.000 0.991 21 T HN 0.866 nan 8.240 nan 0.000 0.531 22 A N 1.463 123.853 122.820 -0.717 0.000 2.517 22 A HA 0.653 4.973 4.320 0.000 0.000 0.297 22 A C -0.867 176.337 177.584 -0.633 0.000 1.050 22 A CA -1.012 50.661 52.037 -0.606 0.000 0.694 22 A CB 0.815 19.669 19.000 -0.243 0.000 1.277 22 A HN 0.949 nan 8.150 nan 0.000 0.400 23 Y N 0.140 120.475 120.300 0.059 0.000 2.540 23 Y HA 0.329 4.879 4.550 0.000 0.000 0.257 23 Y C 0.466 176.492 175.900 0.210 0.000 1.090 23 Y CA -0.201 57.950 58.100 0.087 0.000 1.242 23 Y CB 0.912 39.337 38.460 -0.058 0.000 1.325 23 Y HN 0.643 nan 8.280 nan 0.000 0.544 24 E N 0.106 120.465 120.200 0.265 0.000 2.343 24 E HA 0.249 4.599 4.350 0.000 0.000 0.270 24 E C 0.221 176.899 176.600 0.130 0.000 0.895 24 E CA 0.088 56.625 56.400 0.229 0.000 0.767 24 E CB 1.994 31.900 29.700 0.343 0.000 1.248 24 E HN 0.077 nan 8.360 nan 0.000 0.440 25 S N 0.717 116.450 115.700 0.055 0.000 2.368 25 S HA -0.226 4.244 4.470 0.000 0.000 0.225 25 S C 1.980 176.576 174.600 -0.006 0.000 1.030 25 S CA 1.726 59.930 58.200 0.007 0.000 0.999 25 S CB -0.446 62.741 63.200 -0.022 0.000 0.844 25 S HN 0.535 nan 8.310 nan 0.000 0.459 26 S N 1.786 117.467 115.700 -0.031 0.000 2.356 26 S HA -0.066 4.404 4.470 0.000 0.000 0.223 26 S C 1.658 176.152 174.600 -0.177 0.000 1.032 26 S CA 1.177 59.290 58.200 -0.144 0.000 1.005 26 S CB -1.282 61.766 63.200 -0.253 0.000 0.867 26 S HN 0.520 nan 8.310 nan 0.000 0.449 27 F N 2.451 122.375 119.950 -0.042 0.000 2.234 27 F HA 0.181 4.708 4.527 0.000 0.000 0.299 27 F C 2.875 178.626 175.800 -0.082 0.000 1.087 27 F CA 0.622 58.581 58.000 -0.070 0.000 1.340 27 F CB -0.631 38.316 39.000 -0.088 0.000 1.031 27 F HN 0.318 nan 8.300 nan 0.000 0.500 28 A N 0.150 123.027 122.820 0.095 0.000 1.902 28 A HA -0.106 4.214 4.320 0.000 0.000 0.217 28 A C 2.399 179.979 177.584 -0.007 0.000 1.181 28 A CA 1.711 53.757 52.037 0.015 0.000 0.623 28 A CB -1.229 17.765 19.000 -0.009 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 A N -0.412 122.397 122.820 -0.018 0.000 1.902 29 A HA 0.148 4.469 4.320 0.000 0.000 0.217 29 A C 1.478 179.042 177.584 -0.032 0.000 1.181 29 A CA 1.044 53.062 52.037 -0.031 0.000 0.623 29 A CB -0.687 18.286 19.000 -0.045 0.000 0.818 29 A HN 0.642 nan 8.150 nan 0.000 0.443 33 D N 1.254 121.643 120.400 -0.018 0.000 2.218 33 D HA -0.049 4.591 4.640 0.000 0.000 0.204 33 D C 1.419 177.709 176.300 -0.018 0.000 0.976 33 D CA 1.171 55.160 54.000 -0.018 0.000 0.853 33 D CB 0.226 41.012 40.800 -0.022 0.000 0.939 33 D HN 0.236 nan 8.370 nan 0.000 0.481 34 A N -0.452 122.356 122.820 -0.019 0.000 2.251 34 A HA 0.397 4.717 4.320 0.000 0.000 0.209 34 A C 1.674 179.244 177.584 -0.023 0.000 1.187 34 A CA 1.040 53.063 52.037 -0.022 0.000 0.823 34 A CB -0.038 18.947 19.000 -0.025 0.000 0.846 34 A HN 0.401 nan 8.150 nan 0.000 0.486 35 G N -1.722 107.067 108.800 -0.019 0.000 2.179 35 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 35 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 35 G C 0.146 175.037 174.900 -0.015 0.000 0.990 35 G CA -0.053 45.035 45.100 -0.020 0.000 0.646 35 G HN 0.687 nan 8.290 nan 0.000 0.517 36 V N 1.304 121.215 119.914 -0.006 0.000 2.585 36 V HA 0.370 4.490 4.120 0.000 0.000 0.296 36 V C 0.930 177.024 176.094 -0.001 0.000 1.035 36 V CA 0.425 62.731 62.300 0.009 0.000 1.084 36 V CB 1.178 33.004 31.823 0.005 0.000 0.953 36 V HN 0.481 nan 8.190 nan 0.000 0.483 40 L N 4.727 125.894 121.223 -0.094 0.000 2.259 40 L HA 0.442 4.782 4.340 0.000 0.000 0.288 40 L C -0.244 176.584 176.870 -0.071 0.000 1.051 40 L CA 0.014 54.813 54.840 -0.067 0.000 0.824 40 L CB 1.456 43.487 42.059 -0.047 0.000 1.206 40 L HN 0.335 nan 8.230 nan 0.000 0.429 41 V N 6.408 126.310 119.914 -0.021 0.000 2.276 41 V HA 0.424 4.544 4.120 0.000 0.000 0.249 41 V C 1.101 177.275 176.094 0.132 0.000 1.160 41 V CA 0.021 62.359 62.300 0.063 0.000 1.042 41 V CB -0.365 31.501 31.823 0.071 0.000 1.224 41 V HN 0.885 nan 8.190 nan 0.000 0.496 42 G N 2.568 111.499 108.800 0.218 0.000 2.462 42 G HA2 0.397 4.357 3.960 0.000 0.000 0.319 42 G HA3 0.397 4.357 3.960 0.000 0.000 0.319 42 G C 0.603 175.600 174.900 0.161 0.000 1.171 42 G CA -0.297 44.915 45.100 0.187 0.000 0.920 42 G HN 0.691 nan 8.290 nan 0.000 0.499 43 D N -0.771 119.691 120.400 0.103 0.000 2.378 43 D HA -0.142 4.498 4.640 0.000 0.000 0.227 43 D C 2.077 178.376 176.300 -0.001 0.000 1.012 43 D CA 0.886 54.919 54.000 0.056 0.000 0.905 43 D CB -0.266 40.592 40.800 0.096 0.000 0.895 43 D HN 0.292 nan 8.370 nan 0.000 0.532 44 S N 0.551 116.268 115.700 0.029 0.000 2.469 44 S HA -0.177 4.293 4.470 0.000 0.000 0.238 44 S C 1.986 176.453 174.600 -0.221 0.000 0.998 44 S CA 0.782 58.973 58.200 -0.015 0.000 0.957 44 S CB -0.899 62.364 63.200 0.105 0.000 0.764 44 S HN 0.466 nan 8.310 nan 0.000 0.514 45 L N 0.840 121.799 121.223 -0.440 0.000 2.353 45 L HA 0.319 4.659 4.340 0.000 0.000 0.220 45 L C 1.369 177.989 176.870 -0.417 0.000 1.133 45 L CA 0.626 54.958 54.840 -0.846 0.000 0.798 45 L CB -1.741 39.682 42.059 -1.061 0.000 0.922 45 L HN 0.215 nan 8.230 nan 0.000 0.445 49 V N 0.467 120.158 119.914 -0.372 0.000 2.690 49 V HA -0.028 4.092 4.120 0.000 0.000 0.240 49 V C 2.120 178.157 176.094 -0.096 0.000 1.078 49 V CA 1.770 63.929 62.300 -0.236 0.000 1.102 49 V CB -0.280 31.344 31.823 -0.332 0.000 0.800 49 V HN 0.550 nan 8.190 nan 0.000 0.479 50 Q N 0.434 120.173 119.800 -0.103 0.000 2.398 50 Q HA 0.204 4.545 4.340 0.000 0.000 0.204 50 Q C 1.621 177.609 176.000 -0.019 0.000 0.932 50 Q CA 0.706 56.488 55.803 -0.035 0.000 0.916 50 Q CB 0.340 29.061 28.738 -0.029 0.000 1.024 50 Q HN 0.724 nan 8.270 nan 0.000 0.504 51 G N 1.904 110.689 108.800 -0.024 0.000 2.160 51 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 51 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 51 G C -0.055 174.845 174.900 -0.000 0.000 1.008 51 G CA 0.217 45.320 45.100 0.005 0.000 0.724 51 G HN 0.205 nan 8.290 nan 0.000 0.514 52 R N -0.823 119.669 120.500 -0.014 0.000 2.583 52 R HA 0.509 4.849 4.340 0.000 0.000 0.268 52 R C 1.124 177.417 176.300 -0.012 0.000 1.101 52 R CA -0.612 55.485 56.100 -0.006 0.000 1.180 52 R CB 0.418 30.717 30.300 -0.002 0.000 1.128 52 R HN -0.080 nan 8.270 nan 0.000 0.568 53 K N 0.292 120.695 120.400 0.005 0.000 2.418 53 K HA 0.039 4.359 4.320 0.000 0.000 0.195 53 K C 0.622 177.215 176.600 -0.011 0.000 1.035 53 K CA 0.561 56.848 56.287 0.000 0.000 1.003 53 K CB 0.135 32.655 32.500 0.033 0.000 0.793 53 K HN 0.663 nan 8.250 nan 0.000 0.494 54 S N -1.616 114.091 115.700 0.012 0.000 2.656 54 S HA 0.212 4.682 4.470 0.000 0.000 0.273 54 S C 0.674 175.273 174.600 -0.002 0.000 1.168 54 S CA -0.259 57.937 58.200 -0.007 0.000 0.817 54 S CB 1.393 64.642 63.200 0.082 0.000 1.146 54 S HN 0.054 nan 8.310 nan 0.000 0.475 55 T N -0.642 113.905 114.554 -0.011 0.000 3.081 55 T HA 0.189 4.539 4.350 0.000 0.000 0.250 55 T C 1.551 176.276 174.700 0.041 0.000 1.100 55 T CA 0.321 62.428 62.100 0.011 0.000 1.038 55 T CB -0.584 68.298 68.868 0.023 0.000 0.962 55 T HN 0.366 nan 8.240 nan 0.000 0.516 56 L N 1.663 122.882 121.223 -0.005 0.000 2.079 56 L HA 0.102 4.442 4.340 0.000 0.000 0.210 56 L C -0.511 176.418 176.870 0.099 0.000 1.081 56 L CA 1.539 56.341 54.840 -0.064 0.000 0.752 56 L CB -1.496 40.353 42.059 -0.349 0.000 0.896 56 L HN 0.252 nan 8.230 nan 0.000 0.433 57 P HA -0.029 nan 4.420 nan 0.000 0.233 57 P C 0.206 177.562 177.300 0.093 0.000 1.167 57 P CA 0.369 63.516 63.100 0.079 0.000 0.770 57 P CB 0.089 31.814 31.700 0.042 0.000 0.837 58 V N 0.930 120.905 119.914 0.100 0.000 2.673 58 V HA 0.063 4.183 4.120 0.000 0.000 0.303 58 V C 1.059 177.229 176.094 0.126 0.000 1.046 58 V CA 0.315 62.674 62.300 0.099 0.000 1.126 58 V CB 0.348 32.224 31.823 0.089 0.000 0.934 58 V HN 0.201 nan 8.190 nan 0.000 0.487 59 S N 4.538 120.303 115.700 0.108 0.000 2.745 59 S HA 0.494 4.964 4.470 0.000 0.000 0.292 59 S C 0.580 175.243 174.600 0.106 0.000 1.133 59 S CA -0.698 57.562 58.200 0.101 0.000 0.998 59 S CB 1.500 64.745 63.200 0.074 0.000 1.087 59 S HN 0.481 nan 8.310 nan 0.000 0.551 60 L N 0.955 122.233 121.223 0.091 0.000 2.093 60 L HA 0.147 4.487 4.340 0.000 0.000 0.208 60 L C 2.695 179.617 176.870 0.086 0.000 1.085 60 L CA 1.715 56.606 54.840 0.085 0.000 0.755 60 L CB -0.976 41.123 42.059 0.067 0.000 0.904 60 L HN 0.928 nan 8.230 nan 0.000 0.435 61 R N -0.300 120.245 120.500 0.074 0.000 2.081 61 R HA -0.110 4.230 4.340 0.000 0.000 0.235 61 R C 0.465 176.833 176.300 0.113 0.000 1.131 61 R CA 1.007 57.151 56.100 0.072 0.000 0.960 61 R CB -0.251 30.072 30.300 0.038 0.000 0.856 61 R HN 0.401 nan 8.270 nan 0.000 0.436 65 Y N 2.127 122.427 120.300 0.000 0.000 2.097 65 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 65 Y C 2.597 178.430 175.900 -0.113 0.000 1.152 65 Y CA 2.429 60.480 58.100 -0.082 0.000 1.136 65 Y CB -0.601 37.765 38.460 -0.157 0.000 0.975 65 Y HN 0.462 nan 8.280 nan 0.000 0.498 66 H N -1.177 117.888 119.070 -0.008 0.000 2.423 66 H HA -0.093 4.463 4.556 0.000 0.000 0.297 66 H C 2.099 177.384 175.328 -0.071 0.000 1.075 66 H CA 1.742 57.739 56.048 -0.085 0.000 1.342 66 H CB -0.429 29.399 29.762 0.109 0.000 1.395 66 H HN 0.378 nan 8.280 nan 0.000 0.530 67 T N 0.842 115.436 114.554 0.066 0.000 2.746 67 T HA -0.111 4.239 4.350 0.000 0.000 0.267 67 T C 1.864 176.537 174.700 -0.045 0.000 1.039 67 T CA 1.198 63.307 62.100 0.014 0.000 1.142 67 T CB -0.033 68.847 68.868 0.019 0.000 0.866 67 T HN 0.503 nan 8.240 nan 0.000 0.444 68 E N 0.158 120.315 120.200 -0.073 0.000 2.110 68 E HA -0.110 4.240 4.350 0.000 0.000 0.193 68 E C 2.497 179.020 176.600 -0.128 0.000 0.988 68 E CA 1.070 57.417 56.400 -0.088 0.000 0.804 68 E CB -0.283 29.370 29.700 -0.077 0.000 0.745 68 E HN 0.471 nan 8.360 nan 0.000 0.458 69 C N 0.326 119.495 119.300 -0.218 0.000 2.436 69 C HA -0.103 4.357 4.460 0.000 0.000 0.277 69 C C 2.755 177.693 174.990 -0.088 0.000 1.241 69 C CA 0.364 59.262 59.018 -0.199 0.000 1.721 69 C CB -0.717 26.844 27.740 -0.298 0.000 2.043 69 C HN 0.259 nan 8.230 nan 0.000 0.472 70 V N 1.449 121.331 119.914 -0.054 0.000 2.407 70 V HA -0.218 3.902 4.120 0.000 0.000 0.248 70 V C 2.684 178.745 176.094 -0.055 0.000 1.055 70 V CA 2.158 64.436 62.300 -0.036 0.000 1.049 70 V CB -1.231 30.574 31.823 -0.031 0.000 0.662 70 V HN 0.616 nan 8.190 nan 0.000 0.455 71 A N -0.217 122.563 122.820 -0.066 0.000 2.019 71 A HA -0.207 4.113 4.320 0.000 0.000 0.219 71 A C 2.324 179.884 177.584 -0.039 0.000 1.164 71 A CA 1.502 53.502 52.037 -0.062 0.000 0.644 71 A CB -0.454 18.514 19.000 -0.053 0.000 0.805 71 A HN 0.526 nan 8.150 nan 0.000 0.449 72 R N -1.194 119.281 120.500 -0.041 0.000 2.276 72 R HA -0.008 4.332 4.340 0.000 0.000 0.203 72 R C 1.888 178.172 176.300 -0.028 0.000 1.017 72 R CA 0.766 56.848 56.100 -0.031 0.000 1.010 72 R CB -0.082 30.197 30.300 -0.035 0.000 0.900 72 R HN 0.518 nan 8.270 nan 0.000 0.469 73 G N 0.254 109.036 108.800 -0.031 0.000 2.784 73 G HA2 0.182 4.142 3.960 0.000 0.000 0.208 73 G HA3 0.182 4.142 3.960 0.000 0.000 0.208 73 G C 0.349 175.234 174.900 -0.026 0.000 1.120 73 G CA 0.075 45.158 45.100 -0.028 0.000 0.774 73 G HN 0.267 nan 8.290 nan 0.000 0.528 74 A N -0.244 122.559 122.820 -0.030 0.000 2.407 74 A HA 0.635 4.955 4.320 0.000 0.000 0.248 74 A C 1.076 178.655 177.584 -0.008 0.000 1.082 74 A CA 0.954 52.974 52.037 -0.027 0.000 0.785 74 A CB 0.803 19.772 19.000 -0.052 0.000 1.020 74 A HN 0.584 nan 8.150 nan 0.000 0.489 75 K N 0.760 121.160 120.400 -0.000 0.000 2.506 75 K HA 0.148 4.468 4.320 0.000 0.000 0.237 75 K C 1.214 177.830 176.600 0.027 0.000 1.276 75 K CA 0.865 57.158 56.287 0.011 0.000 0.753 75 K CB -0.354 32.146 32.500 0.001 0.000 1.627 75 K HN 0.678 nan 8.250 nan 0.000 0.397 76 N N 0.716 119.427 118.700 0.019 0.000 2.415 76 N HA 0.212 4.952 4.740 0.000 0.000 0.174 76 N C 1.137 176.671 175.510 0.039 0.000 1.048 76 N CA 0.699 53.765 53.050 0.026 0.000 0.895 76 N CB 0.307 38.801 38.487 0.011 0.000 1.036 76 N HN 0.622 nan 8.380 nan 0.000 0.449 80 V N 4.235 124.102 119.914 -0.079 0.000 2.448 80 V HA 0.559 4.679 4.120 0.000 0.000 0.295 80 V C -0.035 176.039 176.094 -0.033 0.000 1.025 80 V CA -0.415 61.860 62.300 -0.041 0.000 0.859 80 V CB 1.942 33.746 31.823 -0.031 0.000 0.988 80 V HN 0.734 nan 8.190 nan 0.000 0.431 81 S N 2.869 118.555 115.700 -0.023 0.000 2.473 81 S HA 0.423 4.893 4.470 0.000 0.000 0.307 81 S C -0.688 173.907 174.600 -0.010 0.000 1.094 81 S CA -0.699 57.499 58.200 -0.004 0.000 1.070 81 S CB 1.368 64.568 63.200 0.001 0.000 1.019 81 S HN 0.748 nan 8.310 nan 0.000 0.480 82 D N 2.141 122.549 120.400 0.013 0.000 2.389 82 D HA 0.195 4.835 4.640 0.000 0.000 0.247 82 D C -0.245 176.038 176.300 -0.029 0.000 1.128 82 D CA 0.058 54.055 54.000 -0.004 0.000 0.884 82 D CB 0.703 41.533 40.800 0.051 0.000 1.194 82 D HN 0.382 nan 8.370 nan 0.000 0.441 83 L N 5.493 126.628 121.223 -0.146 0.000 2.313 83 L HA 0.233 4.573 4.340 0.000 0.000 0.282 83 L C -1.783 175.091 176.870 0.006 0.000 1.092 83 L CA -1.489 53.246 54.840 -0.175 0.000 0.831 83 L CB 0.984 42.686 42.059 -0.595 0.000 1.159 83 L HN 0.142 nan 8.230 nan 0.000 0.442 84 P HA -0.012 nan 4.420 nan 0.000 0.277 84 P C -0.476 177.054 177.300 0.383 0.000 1.240 84 P CA -0.526 62.728 63.100 0.256 0.000 0.798 84 P CB 0.695 32.507 31.700 0.187 0.000 0.979 85 F N 1.877 121.964 119.950 0.228 0.000 2.612 85 F HA 0.237 4.764 4.527 0.000 0.000 0.389 85 F C 1.544 177.395 175.800 0.085 0.000 1.055 85 F CA 2.211 60.305 58.000 0.157 0.000 1.232 85 F CB -0.452 38.615 39.000 0.111 0.000 1.044 85 F HN 0.755 nan 8.300 nan 0.000 0.560 86 G N 3.329 111.651 108.800 -0.797 0.000 2.241 86 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 86 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 86 G C 0.833 175.594 174.900 -0.232 0.000 0.998 86 G CA 0.134 44.891 45.100 -0.572 0.000 0.621 86 G HN 1.462 nan 8.290 nan 0.000 0.519 87 A N -0.452 122.337 122.820 -0.052 0.000 2.238 87 A HA 0.624 4.944 4.320 0.000 0.000 0.210 87 A C 1.449 179.121 177.584 0.146 0.000 1.179 87 A CA 1.840 53.918 52.037 0.067 0.000 0.827 87 A CB -0.184 18.896 19.000 0.133 0.000 0.856 87 A HN 1.639 nan 8.150 nan 0.000 0.488 88 Y N -3.632 116.641 120.300 -0.045 0.000 2.515 88 Y HA 0.372 4.922 4.550 0.000 0.000 0.267 88 Y C 1.289 177.187 175.900 -0.004 0.000 1.058 88 Y CA 0.048 58.145 58.100 -0.005 0.000 1.231 88 Y CB -0.116 38.358 38.460 0.025 0.000 1.350 88 Y HN 0.122 nan 8.280 nan 0.000 0.554 89 Q N 1.161 120.594 119.800 -0.613 0.000 2.451 89 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 89 Q C 1.917 177.808 176.000 -0.183 0.000 0.947 89 Q CA 0.963 56.514 55.803 -0.419 0.000 0.937 89 Q CB 0.077 28.502 28.738 -0.521 0.000 1.025 89 Q HN 0.686 nan 8.270 nan 0.000 0.511 90 Q N 0.422 120.131 119.800 -0.152 0.000 2.079 90 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 90 Q C -0.041 175.926 176.000 -0.055 0.000 0.974 90 Q CA 1.213 56.959 55.803 -0.094 0.000 0.840 90 Q CB 0.423 29.115 28.738 -0.077 0.000 0.898 90 Q HN 0.365 nan 8.270 nan 0.000 0.430 91 S N -2.498 113.179 115.700 -0.037 0.000 2.611 91 S HA 0.165 4.635 4.470 0.000 0.000 0.270 91 S C -0.063 174.513 174.600 -0.039 0.000 1.131 91 S CA -0.489 57.683 58.200 -0.046 0.000 0.826 91 S CB 0.753 63.916 63.200 -0.063 0.000 1.095 91 S HN 0.339 nan 8.310 nan 0.000 0.461 92 K N 0.372 120.691 120.400 -0.135 0.000 2.147 92 K HA -0.038 4.282 4.320 0.000 0.000 0.205 92 K C 1.110 177.607 176.600 -0.172 0.000 1.049 92 K CA 1.739 57.908 56.287 -0.196 0.000 0.936 92 K CB -0.377 31.816 32.500 -0.513 0.000 0.722 92 K HN 0.517 nan 8.250 nan 0.000 0.446 93 E N 1.469 121.539 120.200 -0.216 0.000 2.072 93 E HA -0.185 4.165 4.350 0.000 0.000 0.191 93 E C 2.160 178.873 176.600 0.188 0.000 0.985 93 E CA 1.289 57.710 56.400 0.035 0.000 0.801 93 E CB -0.121 29.578 29.700 -0.003 0.000 0.750 93 E HN 0.462 nan 8.360 nan 0.000 0.452 94 Q N 0.172 120.031 119.800 0.100 0.000 2.079 94 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 94 Q C 2.071 178.165 176.000 0.157 0.000 0.974 94 Q CA 1.460 57.327 55.803 0.108 0.000 0.840 94 Q CB -0.141 28.628 28.738 0.051 0.000 0.898 94 Q HN 0.286 nan 8.270 nan 0.000 0.430 95 A N 0.520 123.457 122.820 0.195 0.000 1.908 95 A HA -0.200 4.120 4.320 0.000 0.000 0.218 95 A C 1.836 179.563 177.584 0.239 0.000 1.181 95 A CA 1.372 53.559 52.037 0.249 0.000 0.627 95 A CB -1.004 18.169 19.000 0.288 0.000 0.818 95 A HN 0.620 nan 8.150 nan 0.000 0.445 96 F N 1.071 121.148 119.950 0.212 0.000 2.134 96 F HA -0.057 4.470 4.527 0.000 0.000 0.299 96 F C 2.489 178.371 175.800 0.136 0.000 1.097 96 F CA 1.117 59.246 58.000 0.215 0.000 1.264 96 F CB -0.564 38.648 39.000 0.355 0.000 1.001 96 F HN 0.249 nan 8.300 nan 0.000 0.479 97 A N 0.563 123.403 122.820 0.033 0.000 1.883 97 A HA -0.103 4.217 4.320 0.000 0.000 0.217 97 A C 2.446 179.960 177.584 -0.117 0.000 1.186 97 A CA 2.112 54.104 52.037 -0.076 0.000 0.624 97 A CB -1.630 17.413 19.000 0.073 0.000 0.822 97 A HN 0.534 nan 8.150 nan 0.000 0.444 98 A N -0.316 122.488 122.820 -0.028 0.000 1.898 98 A HA 0.200 4.520 4.320 0.000 0.000 0.216 98 A C 2.516 180.062 177.584 -0.063 0.000 1.181 98 A CA 2.048 54.078 52.037 -0.011 0.000 0.620 98 A CB -1.035 18.003 19.000 0.062 0.000 0.819 98 A HN 1.086 nan 8.150 nan 0.000 0.442 99 A N -0.130 122.635 122.820 -0.093 0.000 1.933 99 A HA 0.168 4.488 4.320 0.000 0.000 0.218 99 A C 2.470 179.946 177.584 -0.180 0.000 1.175 99 A CA 2.005 53.975 52.037 -0.111 0.000 0.628 99 A CB -0.944 18.014 19.000 -0.070 0.000 0.814 99 A HN 1.050 nan 8.150 nan 0.000 0.444 100 A N -0.142 122.466 122.820 -0.354 0.000 1.933 100 A HA -0.169 4.151 4.320 0.000 0.000 0.218 100 A C 1.914 179.399 177.584 -0.165 0.000 1.175 100 A CA 1.575 53.403 52.037 -0.349 0.000 0.628 100 A CB -0.474 18.176 19.000 -0.582 0.000 0.814 100 A HN 0.646 nan 8.150 nan 0.000 0.444 101 E N -0.208 119.917 120.200 -0.124 0.000 2.072 101 E HA -0.050 4.300 4.350 0.000 0.000 0.191 101 E C 0.513 177.094 176.600 -0.032 0.000 0.985 101 E CA 0.220 56.586 56.400 -0.056 0.000 0.801 101 E CB -0.263 29.420 29.700 -0.029 0.000 0.750 101 E HN 0.586 nan 8.360 nan 0.000 0.452 105 A N -0.316 122.507 122.820 0.005 0.000 2.167 105 A HA 0.451 4.771 4.320 0.000 0.000 0.214 105 A C 1.908 179.491 177.584 -0.001 0.000 1.151 105 A CA 1.692 53.732 52.037 0.006 0.000 0.735 105 A CB -0.503 18.504 19.000 0.011 0.000 0.802 105 A HN 2.266 nan 8.150 nan 0.000 0.467 106 G N -2.794 106.011 108.800 0.007 0.000 2.273 106 G HA2 0.248 4.208 3.960 0.000 0.000 0.162 106 G HA3 0.248 4.208 3.960 0.000 0.000 0.162 106 G C 0.359 175.240 174.900 -0.032 0.000 1.006 106 G CA 0.021 45.123 45.100 0.003 0.000 0.704 106 G HN 1.315 nan 8.290 nan 0.000 0.487 107 A N 0.311 123.120 122.820 -0.018 0.000 2.386 107 A HA 0.722 5.042 4.320 0.000 0.000 0.248 107 A C 0.270 177.913 177.584 0.098 0.000 1.082 107 A CA 0.232 52.243 52.037 -0.043 0.000 0.789 107 A CB 0.215 19.204 19.000 -0.018 0.000 1.025 107 A HN 0.581 nan 8.150 nan 0.000 0.490 111 K N 2.554 122.906 120.400 -0.081 0.000 2.270 111 K HA 0.902 5.222 4.320 0.000 0.000 0.255 111 K C -1.210 175.287 176.600 -0.173 0.000 0.936 111 K CA -0.817 55.418 56.287 -0.087 0.000 0.809 111 K CB 1.823 34.303 32.500 -0.034 0.000 1.131 111 K HN 1.092 nan 8.250 nan 0.000 0.427 112 L N -0.127 120.988 121.223 -0.181 0.000 2.371 112 L HA 0.628 4.968 4.340 0.000 0.000 0.262 112 L C -1.088 175.739 176.870 -0.073 0.000 1.006 112 L CA -0.624 54.041 54.840 -0.292 0.000 0.818 112 L CB 1.943 43.816 42.059 -0.310 0.000 1.354 112 L HN 0.569 nan 8.230 nan 0.000 0.415 113 E N 0.638 120.881 120.200 0.072 0.000 2.191 113 E HA 0.817 5.167 4.350 0.000 0.000 0.274 113 E C -0.329 176.326 176.600 0.091 0.000 0.948 113 E CA -0.761 55.667 56.400 0.046 0.000 0.802 113 E CB 1.966 31.667 29.700 0.001 0.000 1.137 113 E HN 1.123 nan 8.360 nan 0.000 0.397 114 G N 0.748 109.506 108.800 -0.070 0.000 2.321 114 G HA2 0.303 4.263 3.960 0.000 0.000 0.339 114 G HA3 0.303 4.263 3.960 0.000 0.000 0.339 114 G C -0.295 174.217 174.900 -0.646 0.000 1.518 114 G CA -0.556 44.333 45.100 -0.353 0.000 0.994 114 G HN 0.637 nan 8.290 nan 0.000 0.668 115 G N -1.207 106.610 108.800 -1.637 0.000 2.714 115 G HA2 0.550 4.510 3.960 0.000 0.000 0.197 115 G HA3 0.550 4.510 3.960 0.000 0.000 0.197 115 G C 1.548 176.002 174.900 -0.743 0.000 1.449 115 G CA 0.694 45.267 45.100 -0.879 0.000 1.065 115 G HN 1.392 nan 8.290 nan 0.000 0.575 116 V N 0.230 119.950 119.914 -0.323 0.000 2.439 116 V HA -0.091 4.029 4.120 0.000 0.000 0.253 116 V C 1.679 177.699 176.094 -0.123 0.000 1.074 116 V CA 2.003 64.185 62.300 -0.197 0.000 1.076 116 V CB -1.423 30.404 31.823 0.007 0.000 0.664 116 V HN 0.607 nan 8.190 nan 0.000 0.461 120 E N 0.623 120.817 120.200 -0.010 0.000 2.153 120 E HA -0.140 4.210 4.350 0.000 0.000 0.194 120 E C 1.630 178.291 176.600 0.101 0.000 0.988 120 E CA 1.883 58.308 56.400 0.042 0.000 0.811 120 E CB -0.061 29.655 29.700 0.026 0.000 0.746 120 E HN 0.538 nan 8.360 nan 0.000 0.466 121 T N -0.117 114.502 114.554 0.108 0.000 2.777 121 T HA -0.103 4.247 4.350 0.000 0.000 0.266 121 T C 1.822 176.655 174.700 0.222 0.000 1.040 121 T CA 1.552 63.755 62.100 0.172 0.000 1.141 121 T CB -0.398 68.576 68.868 0.178 0.000 0.868 121 T HN 0.226 nan 8.240 nan 0.000 0.444 122 T N 1.641 116.309 114.554 0.190 0.000 2.684 122 T HA -0.156 4.194 4.350 0.000 0.000 0.267 122 T C 1.919 176.714 174.700 0.158 0.000 1.036 122 T CA 1.635 63.846 62.100 0.184 0.000 1.148 122 T CB -0.286 68.740 68.868 0.263 0.000 0.863 122 T HN 0.545 nan 8.240 nan 0.000 0.436 123 E N -0.193 120.093 120.200 0.143 0.000 2.077 123 E HA -0.146 4.204 4.350 0.000 0.000 0.193 123 E C 1.935 178.623 176.600 0.146 0.000 0.989 123 E CA 0.942 57.412 56.400 0.117 0.000 0.800 123 E CB -0.259 29.498 29.700 0.094 0.000 0.746 123 E HN 0.479 nan 8.360 nan 0.000 0.452 124 F N 0.870 120.842 119.950 0.038 0.000 2.126 124 F HA -0.223 4.304 4.527 0.000 0.000 0.299 124 F C 1.891 177.719 175.800 0.046 0.000 1.096 124 F CA 1.138 59.152 58.000 0.023 0.000 1.255 124 F CB -0.055 38.966 39.000 0.036 0.000 0.997 124 F HN 0.091 nan 8.300 nan 0.000 0.479 125 L N 0.187 121.544 121.223 0.224 0.000 2.023 125 L HA -0.125 4.215 4.340 0.000 0.000 0.205 125 L C 1.456 178.375 176.870 0.081 0.000 1.073 125 L CA 1.145 56.099 54.840 0.190 0.000 0.745 125 L CB -1.756 40.438 42.059 0.225 0.000 0.900 125 L HN 0.304 nan 8.230 nan 0.000 0.435 129 G N 1.181 109.991 108.800 0.017 0.000 2.157 129 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 129 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 129 G C 0.064 174.996 174.900 0.052 0.000 0.979 129 G CA 0.052 45.173 45.100 0.034 0.000 0.650 129 G HN 0.216 nan 8.290 nan 0.000 0.529 130 I N 1.961 122.576 120.570 0.075 0.000 2.330 130 I HA 0.284 4.454 4.170 0.000 0.000 0.286 130 I C -2.195 173.952 176.117 0.051 0.000 1.025 130 I CA -2.267 59.074 61.300 0.068 0.000 1.197 130 I CB 1.679 39.736 38.000 0.094 0.000 1.358 130 I HN -0.157 nan 8.210 nan 0.000 0.467 131 P HA 0.094 nan 4.420 nan 0.000 0.268 131 P C -0.748 176.565 177.300 0.022 0.000 1.205 131 P CA -0.026 63.090 63.100 0.027 0.000 0.771 131 P CB 0.851 32.566 31.700 0.024 0.000 0.858 132 V N 3.345 123.268 119.914 0.016 0.000 2.604 132 V HA 0.314 4.434 4.120 0.000 0.000 0.305 132 V C -0.202 175.876 176.094 -0.027 0.000 1.043 132 V CA -0.509 61.790 62.300 -0.002 0.000 0.888 132 V CB 2.092 33.926 31.823 0.018 0.000 0.995 132 V HN 0.672 nan 8.190 nan 0.000 0.429 133 C N 5.403 124.672 119.300 -0.052 0.000 2.264 133 C HA 0.827 5.287 4.460 0.000 0.000 0.324 133 C C 0.688 175.607 174.990 -0.118 0.000 1.267 133 C CA -0.517 58.459 59.018 -0.071 0.000 1.618 133 C CB -0.447 27.257 27.740 -0.061 0.000 2.278 133 C HN 1.053 nan 8.230 nan 0.000 0.499 134 A N 5.244 127.954 122.820 -0.183 0.000 2.269 134 A HA 0.400 4.720 4.320 0.000 0.000 0.302 134 A C -0.325 177.140 177.584 -0.199 0.000 1.266 134 A CA -0.125 51.694 52.037 -0.365 0.000 0.894 134 A CB -0.096 18.434 19.000 -0.783 0.000 1.147 134 A HN 1.035 nan 8.150 nan 0.000 0.537 135 H N 3.588 122.516 119.070 -0.237 0.000 2.640 135 H HA 0.582 5.138 4.556 0.000 0.000 0.297 135 H C -0.149 175.113 175.328 -0.111 0.000 1.073 135 H CA -0.669 55.300 56.048 -0.132 0.000 1.305 135 H CB 0.363 30.080 29.762 -0.076 0.000 1.404 135 H HN 0.741 nan 8.280 nan 0.000 0.459 136 I N 1.777 122.468 120.570 0.202 0.000 3.170 136 I HA 0.807 4.977 4.170 0.000 0.000 0.312 136 I C 0.601 176.806 176.117 0.147 0.000 1.085 136 I CA -0.257 61.106 61.300 0.105 0.000 0.999 136 I CB 1.994 40.024 38.000 0.050 0.000 1.233 136 I HN 0.818 nan 8.210 nan 0.000 0.467 137 G N 2.036 110.889 108.800 0.089 0.000 2.578 137 G HA2 -0.195 3.765 3.960 0.000 0.000 0.232 137 G HA3 -0.195 3.765 3.960 0.000 0.000 0.232 137 G C -1.001 173.939 174.900 0.067 0.000 1.176 137 G CA -0.037 45.108 45.100 0.075 0.000 0.968 137 G HN 0.839 nan 8.290 nan 0.000 0.583 138 L N 2.745 124.002 121.223 0.057 0.000 2.342 138 L HA 0.610 4.950 4.340 0.000 0.000 0.285 138 L C 1.209 178.084 176.870 0.007 0.000 1.095 138 L CA 0.621 55.482 54.840 0.034 0.000 0.843 138 L CB 0.225 42.298 42.059 0.024 0.000 1.201 138 L HN 1.032 nan 8.230 nan 0.000 0.445 139 T N 3.190 117.711 114.554 -0.055 0.000 2.753 139 T HA 0.406 4.756 4.350 0.000 0.000 0.297 139 T C -1.804 172.841 174.700 -0.091 0.000 0.981 139 T CA -1.845 60.135 62.100 -0.200 0.000 0.956 139 T CB 1.113 69.869 68.868 -0.187 0.000 0.936 139 T HN 0.401 nan 8.240 nan 0.000 0.463 140 P HA -0.169 nan 4.420 nan 0.000 0.217 140 P C 1.534 178.804 177.300 -0.050 0.000 1.148 140 P CA 1.168 64.240 63.100 -0.048 0.000 0.834 140 P CB 0.086 31.784 31.700 -0.004 0.000 0.783 141 Q N -0.971 118.832 119.800 0.005 0.000 2.364 141 Q HA -0.062 4.279 4.340 0.000 0.000 0.207 141 Q C 1.302 177.320 176.000 0.031 0.000 0.970 141 Q CA 1.450 57.286 55.803 0.055 0.000 0.888 141 Q CB -0.274 28.622 28.738 0.264 0.000 0.951 141 Q HN 0.332 nan 8.270 nan 0.000 0.469 142 S N -1.300 114.426 115.700 0.043 0.000 2.601 142 S HA 0.123 4.593 4.470 0.000 0.000 0.244 142 S C 1.212 175.808 174.600 -0.006 0.000 1.001 142 S CA -0.359 57.879 58.200 0.063 0.000 0.984 142 S CB 0.674 63.940 63.200 0.108 0.000 0.842 142 S HN 0.148 nan 8.310 nan 0.000 0.474 143 V N 1.124 120.971 119.914 -0.112 0.000 2.453 143 V HA -0.125 3.995 4.120 0.000 0.000 0.252 143 V C 1.513 177.426 176.094 -0.301 0.000 1.068 143 V CA 1.938 64.087 62.300 -0.252 0.000 1.070 143 V CB -0.786 30.779 31.823 -0.430 0.000 0.664 143 V HN 0.680 nan 8.190 nan 0.000 0.461 144 F N 0.510 120.420 119.950 -0.067 0.000 2.558 144 F HA 0.347 4.874 4.527 0.000 0.000 0.298 144 F C 1.478 177.255 175.800 -0.038 0.000 1.119 144 F CA 0.419 58.384 58.000 -0.058 0.000 1.451 144 F CB -0.507 38.444 39.000 -0.081 0.000 1.091 144 F HN 0.234 nan 8.300 nan 0.000 0.563 156 G N 1.356 110.169 108.800 0.021 0.000 2.403 156 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 156 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 156 G C 1.682 176.601 174.900 0.032 0.000 1.154 156 G CA 1.862 46.977 45.100 0.025 0.000 0.784 156 G HN 0.777 nan 8.290 nan 0.000 0.538 157 K N 0.660 121.079 120.400 0.032 0.000 2.057 157 K HA 0.217 4.537 4.320 0.000 0.000 0.207 157 K C 2.578 179.201 176.600 0.038 0.000 1.049 157 K CA 1.411 57.722 56.287 0.039 0.000 0.931 157 K CB -0.478 32.043 32.500 0.035 0.000 0.714 157 K HN 0.138 nan 8.250 nan 0.000 0.440 158 A N 1.487 124.325 122.820 0.030 0.000 1.865 158 A HA -0.264 4.056 4.320 0.000 0.000 0.217 158 A C 2.325 179.926 177.584 0.028 0.000 1.191 158 A CA 1.980 54.032 52.037 0.026 0.000 0.623 158 A CB -0.811 18.201 19.000 0.020 0.000 0.826 158 A HN 0.488 nan 8.150 nan 0.000 0.444 159 Q N -0.246 119.571 119.800 0.028 0.000 2.124 159 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 159 Q C 2.020 178.042 176.000 0.037 0.000 0.977 159 Q CA 2.090 57.910 55.803 0.028 0.000 0.850 159 Q CB -0.646 28.108 28.738 0.025 0.000 0.901 159 Q HN 0.570 nan 8.270 nan 0.000 0.429 160 A N 0.100 122.948 122.820 0.046 0.000 1.877 160 A HA -0.159 4.161 4.320 0.000 0.000 0.216 160 A C 2.016 179.639 177.584 0.065 0.000 1.186 160 A CA 1.571 53.646 52.037 0.063 0.000 0.620 160 A CB -0.894 18.152 19.000 0.077 0.000 0.822 160 A HN 0.477 nan 8.150 nan 0.000 0.443 161 L N -0.960 120.296 121.223 0.057 0.000 2.056 161 L HA -0.076 4.264 4.340 0.000 0.000 0.207 161 L C 2.213 179.109 176.870 0.042 0.000 1.078 161 L CA 1.824 56.695 54.840 0.052 0.000 0.749 161 L CB -0.523 41.563 42.059 0.044 0.000 0.901 161 L HN 0.335 nan 8.230 nan 0.000 0.433 162 L N 0.013 121.256 121.223 0.034 0.000 2.046 162 L HA -0.188 4.153 4.340 0.000 0.000 0.208 162 L C 2.208 179.094 176.870 0.026 0.000 1.077 162 L CA 1.696 56.552 54.840 0.027 0.000 0.747 162 L CB -1.051 41.021 42.059 0.021 0.000 0.896 162 L HN 0.381 nan 8.230 nan 0.000 0.432 163 N N -0.116 118.601 118.700 0.028 0.000 2.188 163 N HA -0.159 4.581 4.740 0.000 0.000 0.184 163 N C 1.437 176.952 175.510 0.008 0.000 1.018 163 N CA 1.432 54.494 53.050 0.020 0.000 0.858 163 N CB -0.375 38.129 38.487 0.028 0.000 0.989 163 N HN 0.426 nan 8.380 nan 0.000 0.426 164 D N 1.105 121.519 120.400 0.023 0.000 2.097 164 D HA -0.053 4.587 4.640 0.000 0.000 0.195 164 D C 1.879 178.219 176.300 0.067 0.000 0.989 164 D CA 1.084 55.093 54.000 0.015 0.000 0.827 164 D CB -0.296 40.528 40.800 0.039 0.000 0.966 164 D HN 0.197 nan 8.370 nan 0.000 0.456 165 A N 1.337 124.199 122.820 0.068 0.000 1.877 165 A HA -0.222 4.098 4.320 0.000 0.000 0.216 165 A C 2.079 179.699 177.584 0.060 0.000 1.186 165 A CA 1.620 53.703 52.037 0.076 0.000 0.620 165 A CB -0.432 18.594 19.000 0.043 0.000 0.822 165 A HN 0.149 nan 8.150 nan 0.000 0.443 166 K N -0.327 120.089 120.400 0.027 0.000 2.057 166 K HA -0.064 4.256 4.320 0.000 0.000 0.207 166 K C 2.333 178.930 176.600 -0.006 0.000 1.049 166 K CA 1.075 57.370 56.287 0.013 0.000 0.931 166 K CB -0.357 32.147 32.500 0.006 0.000 0.714 166 K HN 0.449 nan 8.250 nan 0.000 0.440 167 A N 1.605 124.398 122.820 -0.046 0.000 1.883 167 A HA -0.214 4.106 4.320 0.000 0.000 0.217 167 A C 1.924 179.424 177.584 -0.142 0.000 1.186 167 A CA 1.499 53.464 52.037 -0.120 0.000 0.624 167 A CB -0.760 18.113 19.000 -0.212 0.000 0.822 167 A HN 0.286 nan 8.150 nan 0.000 0.444 168 H N -0.914 118.138 119.070 -0.030 0.000 2.389 168 H HA -0.120 4.436 4.556 0.000 0.000 0.299 168 H C 1.981 177.302 175.328 -0.012 0.000 1.081 168 H CA 1.811 57.843 56.048 -0.027 0.000 1.345 168 H CB -0.303 29.436 29.762 -0.039 0.000 1.393 168 H HN 0.601 nan 8.280 nan 0.000 0.520 169 D N 0.631 121.092 120.400 0.102 0.000 2.097 169 D HA -0.131 4.509 4.640 0.000 0.000 0.195 169 D C 1.532 177.853 176.300 0.035 0.000 0.989 169 D CA 1.186 55.220 54.000 0.056 0.000 0.827 169 D CB -0.092 40.730 40.800 0.037 0.000 0.966 169 D HN 0.181 nan 8.370 nan 0.000 0.456 170 D N -0.286 120.125 120.400 0.019 0.000 2.178 170 D HA -0.067 4.573 4.640 0.000 0.000 0.201 170 D C 1.736 178.044 176.300 0.013 0.000 0.980 170 D CA 1.173 55.178 54.000 0.009 0.000 0.842 170 D CB -0.379 40.419 40.800 -0.003 0.000 0.948 170 D HN 0.325 nan 8.370 nan 0.000 0.472 171 A N -0.305 122.525 122.820 0.016 0.000 2.206 171 A HA 0.346 4.667 4.320 0.000 0.000 0.211 171 A C 1.743 179.355 177.584 0.046 0.000 1.158 171 A CA 1.257 53.311 52.037 0.029 0.000 0.761 171 A CB -0.135 18.881 19.000 0.027 0.000 0.801 171 A HN 0.277 nan 8.150 nan 0.000 0.473 172 G N -2.236 106.590 108.800 0.045 0.000 2.138 172 G HA2 0.176 4.136 3.960 0.000 0.000 0.193 172 G HA3 0.176 4.136 3.960 0.000 0.000 0.193 172 G C 0.347 175.274 174.900 0.045 0.000 0.998 172 G CA 0.084 45.208 45.100 0.039 0.000 0.668 172 G HN 1.533 nan 8.290 nan 0.000 0.516 173 A N 0.076 122.933 122.820 0.063 0.000 2.540 173 A HA 0.689 5.009 4.320 0.000 0.000 0.239 173 A C 1.711 179.308 177.584 0.022 0.000 1.061 173 A CA 1.191 53.257 52.037 0.048 0.000 0.758 173 A CB 0.442 19.476 19.000 0.057 0.000 0.991 173 A HN 1.812 nan 8.150 nan 0.000 0.502 174 A N 2.426 125.252 122.820 0.010 0.000 1.970 174 A HA 0.415 4.735 4.320 0.000 0.000 0.216 174 A C 0.736 178.317 177.584 -0.005 0.000 1.170 174 A CA 1.511 53.550 52.037 0.004 0.000 0.645 174 A CB -0.057 18.945 19.000 0.004 0.000 0.816 174 A HN 1.073 nan 8.150 nan 0.000 0.447 175 V N -1.019 118.885 119.914 -0.016 0.000 3.012 175 V HA 0.429 4.549 4.120 0.000 0.000 0.307 175 V C -1.247 174.819 176.094 -0.046 0.000 1.166 175 V CA -0.664 61.619 62.300 -0.028 0.000 0.974 175 V CB 2.122 33.925 31.823 -0.032 0.000 1.040 175 V HN -0.036 nan 8.190 nan 0.000 0.428 176 V N 4.279 124.166 119.914 -0.046 0.000 2.487 176 V HA 0.565 4.685 4.120 0.000 0.000 0.298 176 V C -0.254 175.796 176.094 -0.074 0.000 1.028 176 V CA -0.308 61.956 62.300 -0.060 0.000 0.860 176 V CB 1.645 33.452 31.823 -0.028 0.000 0.991 176 V HN 0.720 nan 8.190 nan 0.000 0.427 180 C N 2.585 121.777 119.300 -0.179 0.000 3.873 180 C HA -0.087 4.373 4.460 0.000 0.000 0.302 180 C C -0.019 174.950 174.990 -0.035 0.000 1.266 180 C CA 0.503 59.456 59.018 -0.108 0.000 2.185 180 C CB -2.585 25.121 27.740 -0.058 0.000 1.380 180 C HN 0.410 nan 8.230 nan 0.000 0.623 181 V N 2.275 122.166 119.914 -0.039 0.000 2.656 181 V HA 0.448 4.568 4.120 0.000 0.000 0.307 181 V C 0.507 176.594 176.094 -0.010 0.000 1.051 181 V CA -0.726 61.566 62.300 -0.013 0.000 0.893 181 V CB 1.910 33.725 31.823 -0.013 0.000 0.999 181 V HN 0.454 nan 8.190 nan 0.000 0.426 182 L N 3.526 124.750 121.223 0.002 0.000 2.640 182 L HA -0.029 4.311 4.340 0.000 0.000 0.280 182 L C 1.926 178.792 176.870 -0.005 0.000 1.229 182 L CA 0.609 55.450 54.840 0.003 0.000 0.919 182 L CB 0.183 42.246 42.059 0.007 0.000 1.168 182 L HN 0.941 nan 8.230 nan 0.000 0.496 183 A N 3.408 126.223 122.820 -0.008 0.000 1.903 183 A HA -0.257 4.063 4.320 0.000 0.000 0.219 183 A C 2.220 179.797 177.584 -0.012 0.000 1.191 183 A CA 2.127 54.155 52.037 -0.016 0.000 0.638 183 A CB -0.518 18.472 19.000 -0.017 0.000 0.823 183 A HN 0.944 nan 8.150 nan 0.000 0.451 184 E N -0.505 119.691 120.200 -0.006 0.000 2.085 184 E HA -0.186 4.164 4.350 0.000 0.000 0.194 184 E C 2.012 178.610 176.600 -0.002 0.000 0.994 184 E CA 1.152 57.550 56.400 -0.004 0.000 0.801 184 E CB -0.210 29.490 29.700 -0.000 0.000 0.743 184 E HN 0.634 nan 8.360 nan 0.000 0.453 185 L N 0.280 121.502 121.223 -0.000 0.000 2.027 185 L HA -0.143 4.197 4.340 0.000 0.000 0.206 185 L C 2.580 179.450 176.870 -0.001 0.000 1.074 185 L CA 1.319 56.160 54.840 0.002 0.000 0.745 185 L CB -0.430 41.633 42.059 0.006 0.000 0.898 185 L HN 0.247 nan 8.230 nan 0.000 0.433 186 A N -0.175 122.640 122.820 -0.007 0.000 1.940 186 A HA -0.300 4.020 4.320 0.000 0.000 0.219 186 A C 2.326 179.903 177.584 -0.012 0.000 1.176 186 A CA 2.136 54.165 52.037 -0.012 0.000 0.631 186 A CB -0.510 18.476 19.000 -0.023 0.000 0.814 186 A HN 0.439 nan 8.150 nan 0.000 0.446 187 K N -0.270 120.123 120.400 -0.012 0.000 2.057 187 K HA -0.182 4.138 4.320 0.000 0.000 0.207 187 K C 2.389 178.985 176.600 -0.006 0.000 1.049 187 K CA 1.901 58.182 56.287 -0.011 0.000 0.931 187 K CB -0.315 32.179 32.500 -0.010 0.000 0.714 187 K HN 0.390 nan 8.250 nan 0.000 0.440 188 K N 0.511 120.909 120.400 -0.003 0.000 2.057 188 K HA -0.072 4.248 4.320 0.000 0.000 0.207 188 K C 2.055 178.656 176.600 0.001 0.000 1.049 188 K CA 1.791 58.078 56.287 0.000 0.000 0.931 188 K CB -1.137 31.364 32.500 0.003 0.000 0.714 188 K HN 0.100 nan 8.250 nan 0.000 0.440 189 V N 1.658 121.573 119.914 0.002 0.000 2.295 189 V HA -0.258 3.862 4.120 0.000 0.000 0.246 189 V C 2.747 178.842 176.094 0.001 0.000 1.049 189 V CA 2.499 64.801 62.300 0.004 0.000 1.024 189 V CB -0.775 31.051 31.823 0.004 0.000 0.648 189 V HN 0.674 nan 8.190 nan 0.000 0.447 190 T N -0.315 114.237 114.554 -0.004 0.000 2.759 190 T HA -0.213 4.137 4.350 0.000 0.000 0.269 190 T C 1.649 176.346 174.700 -0.004 0.000 1.042 190 T CA 1.629 63.725 62.100 -0.007 0.000 1.140 190 T CB -0.262 68.599 68.868 -0.012 0.000 0.864 190 T HN 0.616 nan 8.240 nan 0.000 0.455 191 E N 0.057 120.255 120.200 -0.003 0.000 2.435 191 E HA 0.011 4.361 4.350 0.000 0.000 0.195 191 E C 1.900 178.500 176.600 0.000 0.000 1.029 191 E CA 0.637 57.036 56.400 -0.002 0.000 0.865 191 E CB 0.129 29.828 29.700 -0.002 0.000 0.833 191 E HN 0.409 nan 8.360 nan 0.000 0.510 192 T N 0.451 115.007 114.554 0.002 0.000 3.004 192 T HA 0.013 4.363 4.350 0.000 0.000 0.243 192 T C 1.020 175.723 174.700 0.006 0.000 1.020 192 T CA 0.333 62.436 62.100 0.004 0.000 1.145 192 T CB 0.110 68.982 68.868 0.006 0.000 0.876 192 T HN 0.076 nan 8.240 nan 0.000 0.449 193 V N 1.963 121.881 119.914 0.007 0.000 2.881 193 V HA 0.424 4.544 4.120 0.000 0.000 0.303 193 V C 1.433 177.530 176.094 0.006 0.000 1.070 193 V CA -0.069 62.236 62.300 0.009 0.000 1.074 193 V CB 1.178 33.008 31.823 0.013 0.000 1.012 193 V HN 0.418 nan 8.190 nan 0.000 0.482 194 S N 2.008 117.712 115.700 0.007 0.000 2.414 194 S HA -0.046 4.424 4.470 0.000 0.000 0.227 194 S C 1.072 175.674 174.600 0.003 0.000 1.022 194 S CA 0.478 58.680 58.200 0.004 0.000 0.958 194 S CB -0.842 62.361 63.200 0.005 0.000 0.797 194 S HN 1.415 nan 8.310 nan 0.000 0.493 195 C N 1.694 120.997 119.300 0.004 0.000 2.595 195 C HA 0.692 5.152 4.460 0.000 0.000 0.384 195 C C -2.671 172.316 174.990 -0.004 0.000 1.289 195 C CA -2.450 56.568 59.018 0.001 0.000 2.372 195 C CB -0.150 27.593 27.740 0.004 0.000 2.593 195 C HN 0.202 nan 8.230 nan 0.000 0.639 196 P HA 0.294 nan 4.420 nan 0.000 0.269 196 P C -0.008 177.281 177.300 -0.018 0.000 1.215 196 P CA 0.558 63.651 63.100 -0.012 0.000 0.780 196 P CB 0.564 32.256 31.700 -0.013 0.000 0.898 197 T N 0.008 114.549 114.554 -0.021 0.000 2.885 197 T HA 0.722 5.072 4.350 0.000 0.000 0.285 197 T C -0.450 174.229 174.700 -0.035 0.000 1.019 197 T CA -0.694 61.389 62.100 -0.029 0.000 1.010 197 T CB 0.746 69.599 68.868 -0.026 0.000 1.022 197 T HN 0.058 nan 8.240 nan 0.000 0.466 198 I N 1.345 121.885 120.570 -0.050 0.000 2.545 198 I HA 0.707 4.877 4.170 0.000 0.000 0.292 198 I C 0.519 176.594 176.117 -0.070 0.000 1.040 198 I CA -0.523 60.747 61.300 -0.050 0.000 1.068 198 I CB 1.640 39.607 38.000 -0.056 0.000 1.251 198 I HN 1.076 nan 8.210 nan 0.000 0.424 199 G N 5.093 113.860 108.800 -0.055 0.000 2.605 199 G HA2 0.814 4.774 3.960 0.000 0.000 0.296 199 G HA3 0.814 4.774 3.960 0.000 0.000 0.296 199 G C -1.731 173.128 174.900 -0.068 0.000 1.304 199 G CA -0.559 44.495 45.100 -0.078 0.000 0.941 199 G HN 0.531 nan 8.290 nan 0.000 0.475 200 I N 0.169 120.660 120.570 -0.131 0.000 2.571 200 I HA 0.505 4.675 4.170 0.000 0.000 0.286 200 I C 0.666 176.569 176.117 -0.357 0.000 1.134 200 I CA 0.320 61.517 61.300 -0.171 0.000 1.052 200 I CB 1.336 39.228 38.000 -0.181 0.000 1.237 200 I HN 1.376 nan 8.210 nan 0.000 0.435 201 G N 4.946 113.570 108.800 -0.293 0.000 2.198 201 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 201 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 201 G C 0.376 175.192 174.900 -0.141 0.000 1.025 201 G CA 0.415 45.357 45.100 -0.263 0.000 0.769 201 G HN 1.335 nan 8.290 nan 0.000 0.507 202 A N -0.702 122.051 122.820 -0.113 0.000 2.610 202 A HA 0.785 5.105 4.320 0.000 0.000 0.291 202 A C 1.622 179.168 177.584 -0.063 0.000 1.116 202 A CA 1.244 53.234 52.037 -0.077 0.000 0.963 202 A CB 0.082 19.035 19.000 -0.079 0.000 1.220 202 A HN 2.537 nan 8.150 nan 0.000 0.530 203 G N -1.503 107.253 108.800 -0.074 0.000 2.781 203 G HA2 0.261 4.221 3.960 0.000 0.000 0.683 203 G HA3 0.261 4.221 3.960 0.000 0.000 0.683 203 G C 0.654 175.499 174.900 -0.091 0.000 1.390 203 G CA -0.380 44.674 45.100 -0.076 0.000 0.850 203 G HN 1.554 nan 8.290 nan 0.000 0.557 204 A N -0.844 121.925 122.820 -0.085 0.000 2.275 204 A HA 0.386 4.706 4.320 0.000 0.000 0.212 204 A C 1.502 179.058 177.584 -0.046 0.000 1.201 204 A CA 1.410 53.401 52.037 -0.076 0.000 0.843 204 A CB 0.043 18.999 19.000 -0.074 0.000 0.873 204 A HN 0.585 nan 8.150 nan 0.000 0.492 205 D N -0.311 120.065 120.400 -0.039 0.000 2.340 205 D HA 0.081 4.721 4.640 0.000 0.000 0.220 205 D C 0.288 176.572 176.300 -0.026 0.000 1.039 205 D CA 0.215 54.198 54.000 -0.028 0.000 0.866 205 D CB -0.094 40.693 40.800 -0.022 0.000 0.913 205 D HN 0.354 nan 8.370 nan 0.000 0.523 206 C N 0.840 120.121 119.300 -0.032 0.000 2.563 206 C HA 0.069 4.529 4.460 0.000 0.000 0.358 206 C C 1.861 176.836 174.990 -0.025 0.000 1.336 206 C CA -0.649 58.351 59.018 -0.029 0.000 2.454 206 C CB 0.888 28.607 27.740 -0.036 0.000 2.448 206 C HN 0.297 nan 8.230 nan 0.000 0.670 207 D N -0.024 120.363 120.400 -0.023 0.000 2.363 207 D HA 0.198 4.838 4.640 0.000 0.000 0.220 207 D C 0.738 177.026 176.300 -0.020 0.000 0.994 207 D CA 0.817 54.805 54.000 -0.020 0.000 0.890 207 D CB 0.156 40.946 40.800 -0.017 0.000 0.906 207 D HN 0.809 nan 8.370 nan 0.000 0.530 208 G N -0.639 108.149 108.800 -0.020 0.000 2.550 208 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 208 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 208 G C -1.620 173.283 174.900 0.005 0.000 1.402 208 G CA -0.591 44.501 45.100 -0.013 0.000 0.784 208 G HN -0.208 nan 8.290 nan 0.000 0.482 209 Q N -1.116 118.709 119.800 0.042 0.000 2.456 209 Q HA 0.754 5.094 4.340 0.000 0.000 0.283 209 Q C -1.283 174.835 176.000 0.196 0.000 1.084 209 Q CA -0.913 54.964 55.803 0.123 0.000 0.801 209 Q CB 2.697 31.564 28.738 0.215 0.000 1.434 209 Q HN 0.900 nan 8.270 nan 0.000 0.419 210 V N 1.810 121.844 119.914 0.200 0.000 2.971 210 V HA 0.717 4.837 4.120 0.000 0.000 0.309 210 V C -1.747 174.439 176.094 0.153 0.000 1.130 210 V CA -0.520 61.870 62.300 0.151 0.000 0.964 210 V CB 2.245 34.084 31.823 0.027 0.000 1.029 210 V HN 0.677 nan 8.190 nan 0.000 0.427 211 L N 4.854 126.100 121.223 0.037 0.000 2.465 211 L HA 0.617 4.957 4.340 0.000 0.000 0.257 211 L C -0.416 176.438 176.870 -0.027 0.000 0.988 211 L CA -0.833 54.025 54.840 0.030 0.000 0.827 211 L CB 2.289 44.312 42.059 -0.061 0.000 1.397 211 L HN 0.469 nan 8.230 nan 0.000 0.410 218 G N 1.281 110.094 108.800 0.022 0.000 2.221 218 G HA2 -0.289 3.672 3.960 0.000 0.000 0.265 218 G HA3 -0.289 3.672 3.960 0.000 0.000 0.265 218 G C 0.714 175.601 174.900 -0.021 0.000 1.041 218 G CA 0.473 45.593 45.100 0.033 0.000 0.807 218 G HN 0.226 nan 8.290 nan 0.000 0.502 219 I N -0.860 119.636 120.570 -0.124 0.000 2.493 219 I HA 0.114 4.284 4.170 0.000 0.000 0.254 219 I C 1.541 177.458 176.117 -0.333 0.000 1.160 219 I CA 0.495 61.623 61.300 -0.287 0.000 1.445 219 I CB -0.984 36.737 38.000 -0.464 0.000 1.086 219 I HN 0.251 nan 8.210 nan 0.000 0.433 220 F N 3.006 122.978 119.950 0.037 0.000 2.375 220 F HA 0.374 4.901 4.527 0.000 0.000 0.333 220 F C -1.357 174.449 175.800 0.011 0.000 1.104 220 F CA -2.098 55.915 58.000 0.022 0.000 1.149 220 F CB -0.353 38.656 39.000 0.015 0.000 1.190 220 F HN -0.077 nan 8.300 nan 0.000 0.533 221 P HA 0.461 nan 4.420 nan 0.000 0.276 221 P C 0.107 177.459 177.300 0.087 0.000 1.252 221 P CA 0.038 63.199 63.100 0.102 0.000 0.802 221 P CB 1.199 32.944 31.700 0.077 0.000 1.035 222 G N 0.394 109.224 108.800 0.050 0.000 2.615 222 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 222 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 222 G C -0.849 174.065 174.900 0.024 0.000 1.339 222 G CA -0.578 44.540 45.100 0.029 0.000 0.884 222 G HN 0.674 nan 8.290 nan 0.000 0.559 223 K N 0.191 120.593 120.400 0.004 0.000 2.144 223 K HA 0.801 5.121 4.320 0.000 0.000 0.270 223 K C 1.067 177.656 176.600 -0.018 0.000 1.005 223 K CA 0.427 56.709 56.287 -0.008 0.000 0.932 223 K CB 0.794 33.281 32.500 -0.022 0.000 1.021 223 K HN 1.624 nan 8.250 nan 0.000 0.462 224 T N 0.358 114.901 114.554 -0.018 0.000 2.868 224 T HA 0.566 4.916 4.350 0.000 0.000 0.292 224 T C 0.621 175.254 174.700 -0.111 0.000 1.028 224 T CA -0.121 61.959 62.100 -0.034 0.000 1.059 224 T CB 0.248 nan 68.868 nan 0.000 0.991 224 T HN 0.843 nan 8.240 nan 0.000 0.531 225 A N 0.995 123.692 122.820 -0.205 0.000 2.475 225 A HA 0.525 4.845 4.320 0.000 0.000 0.239 225 A C 2.059 179.411 177.584 -0.387 0.000 1.087 225 A CA 0.710 52.502 52.037 -0.408 0.000 0.779 225 A CB -0.656 17.866 19.000 -0.798 0.000 1.036 225 A HN 1.438 nan 8.150 nan 0.000 0.506 226 K N 0.493 120.651 120.400 -0.404 0.000 2.097 226 K HA -0.090 4.230 4.320 0.000 0.000 0.206 226 K C 1.090 177.631 176.600 -0.098 0.000 1.049 226 K CA 2.161 58.334 56.287 -0.191 0.000 0.933 226 K CB -1.075 nan 32.500 nan 0.000 0.717 226 K HN 1.251 nan 8.250 nan 0.000 0.442 227 F N -0.628 119.365 119.950 0.072 0.000 2.692 227 F HA 0.478 5.006 4.527 0.000 0.000 0.303 227 F C 0.087 176.016 175.800 0.214 0.000 1.114 227 F CA -1.309 56.746 58.000 0.091 0.000 1.361 227 F CB -0.708 38.326 39.000 0.057 0.000 1.063 227 F HN -0.156 nan 8.300 nan 0.000 0.550 228 V N 1.425 121.445 119.914 0.178 0.000 2.628 228 V HA 0.395 4.515 4.120 0.000 0.000 0.306 228 V C -0.440 175.804 176.094 0.251 0.000 1.045 228 V CA -1.228 61.260 62.300 0.313 0.000 0.905 228 V CB 2.024 33.924 31.823 0.129 0.000 0.997 228 V HN 0.226 nan 8.190 nan 0.000 0.436 229 K N 3.081 123.645 120.400 0.273 0.000 2.270 229 K HA 0.400 4.720 4.320 0.000 0.000 0.255 229 K C -0.505 176.054 176.600 -0.067 0.000 0.936 229 K CA -0.693 55.608 56.287 0.023 0.000 0.809 229 K CB 1.308 33.706 32.500 -0.170 0.000 1.131 229 K HN 0.683 nan 8.250 nan 0.000 0.427 230 N N 4.616 123.251 118.700 -0.108 0.000 2.402 230 N HA 0.109 4.849 4.740 0.000 0.000 0.252 230 N C -1.107 174.328 175.510 -0.126 0.000 1.118 230 N CA 0.018 53.045 53.050 -0.039 0.000 0.945 230 N CB -0.056 38.421 38.487 -0.016 0.000 1.147 230 N HN 0.365 nan 8.380 nan 0.000 0.495 234 G N 2.380 111.139 108.800 -0.068 0.000 2.159 234 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 234 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 234 G C -0.438 174.180 174.900 -0.471 0.000 0.977 234 G CA 0.489 45.452 45.100 -0.228 0.000 0.652 234 G HN 0.659 nan 8.290 nan 0.000 0.531 235 H N -0.352 118.731 119.070 0.022 0.000 2.865 235 H HA 0.344 4.900 4.556 0.000 0.000 0.372 235 H C 0.445 175.788 175.328 0.025 0.000 1.173 235 H CA -0.075 55.994 56.048 0.034 0.000 1.147 235 H CB 1.829 31.628 29.762 0.062 0.000 1.805 235 H HN 0.258 nan 8.280 nan 0.000 0.553 236 D N 0.007 120.490 120.400 0.138 0.000 2.340 236 D HA -0.029 4.611 4.640 0.000 0.000 0.220 236 D C 0.166 176.506 176.300 0.066 0.000 1.039 236 D CA 0.113 54.158 54.000 0.076 0.000 0.866 236 D CB 0.556 41.388 40.800 0.052 0.000 0.913 236 D HN 0.376 nan 8.370 nan 0.000 0.523 237 S N -1.970 113.779 115.700 0.082 0.000 2.595 237 S HA 0.250 4.721 4.470 0.000 0.000 0.270 237 S C 0.546 175.179 174.600 0.054 0.000 1.145 237 S CA -0.504 57.727 58.200 0.052 0.000 0.825 237 S CB 1.371 64.591 63.200 0.033 0.000 1.107 237 S HN -0.202 nan 8.310 nan 0.000 0.461 238 V N 1.527 121.467 119.914 0.043 0.000 2.407 238 V HA -0.176 3.944 4.120 0.000 0.000 0.248 238 V C 2.686 178.794 176.094 0.023 0.000 1.055 238 V CA 2.402 64.730 62.300 0.048 0.000 1.049 238 V CB -1.189 30.687 31.823 0.088 0.000 0.662 238 V HN 0.871 nan 8.190 nan 0.000 0.455 239 Q N 0.302 120.108 119.800 0.011 0.000 2.061 239 Q HA -0.139 4.202 4.340 0.000 0.000 0.204 239 Q C 2.355 178.346 176.000 -0.015 0.000 0.984 239 Q CA 2.124 57.924 55.803 -0.005 0.000 0.846 239 Q CB -0.727 28.006 28.738 -0.008 0.000 0.902 239 Q HN 0.651 nan 8.270 nan 0.000 0.421 240 A N 0.398 123.219 122.820 0.002 0.000 1.933 240 A HA -0.072 4.248 4.320 0.000 0.000 0.218 240 A C 2.244 179.754 177.584 -0.124 0.000 1.175 240 A CA 1.596 53.628 52.037 -0.008 0.000 0.628 240 A CB -0.956 18.094 19.000 0.084 0.000 0.814 240 A HN 0.382 nan 8.150 nan 0.000 0.444 241 A N -0.477 122.295 122.820 -0.079 0.000 1.877 241 A HA -0.035 4.285 4.320 0.000 0.000 0.216 241 A C 2.226 179.719 177.584 -0.152 0.000 1.186 241 A CA 1.906 53.874 52.037 -0.117 0.000 0.620 241 A CB -0.938 18.077 19.000 0.024 0.000 0.822 241 A HN 0.403 nan 8.150 nan 0.000 0.443 242 V N -0.085 119.760 119.914 -0.115 0.000 2.358 242 V HA -0.233 3.887 4.120 0.000 0.000 0.246 242 V C 2.607 178.637 176.094 -0.106 0.000 1.047 242 V CA 2.088 64.315 62.300 -0.123 0.000 1.035 242 V CB -0.824 30.954 31.823 -0.075 0.000 0.658 242 V HN 0.505 nan 8.190 nan 0.000 0.452 243 R N 0.164 120.606 120.500 -0.096 0.000 2.096 243 R HA -0.122 4.219 4.340 0.000 0.000 0.235 243 R C 2.427 178.661 176.300 -0.111 0.000 1.127 243 R CA 1.439 57.490 56.100 -0.081 0.000 0.968 243 R CB -0.561 29.709 30.300 -0.051 0.000 0.861 243 R HN 0.540 nan 8.270 nan 0.000 0.440 244 A N 0.485 123.206 122.820 -0.166 0.000 1.933 244 A HA -0.220 4.100 4.320 0.000 0.000 0.218 244 A C 1.966 179.468 177.584 -0.136 0.000 1.175 244 A CA 1.183 53.150 52.037 -0.118 0.000 0.628 244 A CB -0.662 18.139 19.000 -0.333 0.000 0.814 244 A HN 0.467 nan 8.150 nan 0.000 0.444 245 Y N 0.776 120.694 120.300 -0.637 0.000 2.114 245 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 245 Y C 2.278 177.902 175.900 -0.459 0.000 1.143 245 Y CA 1.999 59.426 58.100 -1.123 0.000 1.135 245 Y CB -0.550 37.143 38.460 -1.278 0.000 0.980 245 Y HN 0.047 nan 8.280 nan 0.000 0.499 246 V N 0.870 120.541 119.914 -0.404 0.000 2.332 246 V HA -0.345 3.775 4.120 0.000 0.000 0.248 246 V C 2.726 178.669 176.094 -0.252 0.000 1.055 246 V CA 1.923 64.014 62.300 -0.347 0.000 1.038 246 V CB -1.709 30.031 31.823 -0.139 0.000 0.651 246 V HN 0.597 nan 8.190 nan 0.000 0.450 247 A N -0.421 122.305 122.820 -0.157 0.000 1.902 247 A HA -0.221 4.099 4.320 0.000 0.000 0.217 247 A C 2.194 179.751 177.584 -0.044 0.000 1.181 247 A CA 1.776 53.770 52.037 -0.072 0.000 0.623 247 A CB -0.428 18.560 19.000 -0.020 0.000 0.818 247 A HN 0.625 nan 8.150 nan 0.000 0.443 248 E N -0.361 119.825 120.200 -0.022 0.000 2.152 248 E HA -0.083 4.267 4.350 0.000 0.000 0.192 248 E C 1.973 178.601 176.600 0.046 0.000 0.983 248 E CA 1.039 57.491 56.400 0.086 0.000 0.818 248 E CB -0.218 29.649 29.700 0.279 0.000 0.758 248 E HN 0.407 nan 8.360 nan 0.000 0.467 249 V N 1.780 121.622 119.914 -0.120 0.000 2.295 249 V HA -0.254 3.866 4.120 0.000 0.000 0.246 249 V C 2.087 178.137 176.094 -0.073 0.000 1.049 249 V CA 1.764 63.992 62.300 -0.120 0.000 1.024 249 V CB -0.305 31.296 31.823 -0.370 0.000 0.648 249 V HN 0.181 nan 8.190 nan 0.000 0.447 250 K N 0.112 120.458 120.400 -0.090 0.000 2.288 250 K HA 0.024 4.344 4.320 0.000 0.000 0.201 250 K C 1.947 178.533 176.600 -0.022 0.000 1.048 250 K CA 1.174 57.429 56.287 -0.053 0.000 0.956 250 K CB -0.209 32.257 32.500 -0.057 0.000 0.746 250 K HN 0.471 nan 8.250 nan 0.000 0.461 251 A N 0.880 123.697 122.820 -0.006 0.000 2.251 251 A HA -0.026 4.294 4.320 0.000 0.000 0.209 251 A C 0.564 178.161 177.584 0.021 0.000 1.187 251 A CA 0.120 52.165 52.037 0.013 0.000 0.823 251 A CB 0.035 19.053 19.000 0.030 0.000 0.846 251 A HN 0.080 nan 8.150 nan 0.000 0.486 252 K N -1.270 119.142 120.400 0.020 0.000 3.160 252 K HA -0.165 4.156 4.320 0.000 0.000 0.280 252 K C 0.979 177.602 176.600 0.039 0.000 1.154 252 K CA 1.583 57.881 56.287 0.019 0.000 0.822 252 K CB -3.243 29.259 32.500 0.003 0.000 1.239 252 K HN 1.214 nan 8.250 nan 0.000 0.489 253 T N -3.692 110.913 114.554 0.084 0.000 3.044 253 T HA 0.410 4.760 4.350 0.000 0.000 0.250 253 T C 0.251 175.060 174.700 0.182 0.000 1.081 253 T CA 0.341 62.507 62.100 0.110 0.000 1.040 253 T CB 0.016 68.957 68.868 0.121 0.000 0.962 253 T HN 0.464 nan 8.240 nan 0.000 0.506 254 F N 3.594 123.589 119.950 0.075 0.000 2.539 254 F HA 0.591 5.118 4.527 0.000 0.000 0.318 254 F C -2.819 173.031 175.800 0.083 0.000 1.135 254 F CA -2.634 55.442 58.000 0.126 0.000 0.915 254 F CB 2.030 41.183 39.000 0.254 0.000 1.176 254 F HN -0.196 nan 8.300 nan 0.000 0.440 255 P HA 0.341 nan 4.420 nan 0.000 0.274 255 P C -1.147 175.973 177.300 -0.300 0.000 1.237 255 P CA -0.212 62.279 63.100 -1.015 0.000 0.793 255 P CB 1.437 32.670 31.700 -0.779 0.000 0.977 256 A N 0.000 122.738 122.820 -0.136 0.000 2.254 256 A HA 0.000 4.320 4.320 0.000 0.000 0.244 256 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 256 A CB 0.000 19.028 19.000 0.046 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486