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 3dbp_1_A DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.593 176.600 -0.012 0.000 0.988 34 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 34 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 35 E N 3.579 123.764 120.200 -0.026 0.000 2.415 35 E HA 0.128 4.485 4.350 0.012 0.000 0.263 35 E C -0.871 175.707 176.600 -0.036 0.000 0.995 35 E CA 0.054 56.438 56.400 -0.028 0.000 0.915 35 E CB 0.494 30.159 29.700 -0.059 0.000 0.951 35 E HN 0.369 nan 8.360 nan 0.000 0.449 36 L N 3.659 124.877 121.223 -0.008 0.000 2.343 36 L HA 0.327 4.674 4.340 0.012 0.000 0.275 36 L C 0.495 177.361 176.870 -0.007 0.000 1.056 36 L CA -0.889 53.951 54.840 0.001 0.000 0.804 36 L CB 1.510 43.591 42.059 0.035 0.000 1.203 36 L HN 0.671 nan 8.230 nan 0.000 0.440 37 S N 0.624 116.323 115.700 -0.002 0.000 2.580 37 S HA 0.105 4.583 4.470 0.012 0.000 0.266 37 S C 1.028 175.696 174.600 0.114 0.000 1.354 37 S CA -0.313 57.907 58.200 0.032 0.000 1.008 37 S CB 0.334 63.585 63.200 0.084 0.000 0.898 37 S HN 0.381 nan 8.310 nan 0.000 0.555 38 F N 1.497 121.581 119.950 0.224 0.000 2.126 38 F HA 0.088 4.622 4.527 0.012 0.000 0.299 38 F C 2.748 178.614 175.800 0.109 0.000 1.096 38 F CA 1.231 59.290 58.000 0.098 0.000 1.255 38 F CB -1.555 37.454 39.000 0.016 0.000 0.997 38 F HN 0.789 nan 8.300 nan 0.000 0.479 39 G N -0.631 108.359 108.800 0.315 0.000 2.422 39 G HA2 -0.152 3.815 3.960 0.012 0.000 0.218 39 G HA3 -0.152 3.815 3.960 0.012 0.000 0.218 39 G C 1.891 176.878 174.900 0.145 0.000 1.146 39 G CA 0.928 46.152 45.100 0.206 0.000 0.769 39 G HN 0.484 nan 8.290 nan 0.000 0.547 40 A N 0.672 123.570 122.820 0.130 0.000 1.929 40 A HA 0.089 4.416 4.320 0.012 0.000 0.216 40 A C 2.419 180.056 177.584 0.089 0.000 1.176 40 A CA 1.381 53.472 52.037 0.089 0.000 0.628 40 A CB -0.320 18.719 19.000 0.065 0.000 0.816 40 A HN 0.339 nan 8.150 nan 0.000 0.444 41 R N -0.314 120.259 120.500 0.121 0.000 2.120 41 R HA -0.076 4.271 4.340 0.012 0.000 0.234 41 R C 2.318 178.674 176.300 0.093 0.000 1.123 41 R CA 1.072 57.240 56.100 0.114 0.000 0.975 41 R CB -0.464 29.938 30.300 0.171 0.000 0.866 41 R HN 0.498 nan 8.270 nan 0.000 0.446 42 A N 1.194 124.078 122.820 0.108 0.000 2.076 42 A HA -0.194 4.134 4.320 0.012 0.000 0.220 42 A C 1.481 179.097 177.584 0.053 0.000 1.160 42 A CA 1.439 53.523 52.037 0.079 0.000 0.653 42 A CB -0.185 18.867 19.000 0.087 0.000 0.801 42 A HN 0.366 nan 8.150 nan 0.000 0.455 43 E N -0.795 119.436 120.200 0.051 0.000 2.481 43 E HA 0.243 4.600 4.350 0.012 0.000 0.198 43 E C -0.392 176.221 176.600 0.021 0.000 1.027 43 E CA -0.499 55.921 56.400 0.033 0.000 0.900 43 E CB 0.096 29.817 29.700 0.035 0.000 0.993 43 E HN 0.543 nan 8.360 nan 0.000 0.482 44 L N 2.134 123.370 121.223 0.021 0.000 2.514 44 L HA -0.036 4.312 4.340 0.012 0.000 0.280 44 L C -1.363 175.503 176.870 -0.006 0.000 1.223 44 L CA -0.931 53.913 54.840 0.006 0.000 0.864 44 L CB 0.190 42.248 42.059 -0.000 0.000 1.118 44 L HN -0.108 nan 8.230 nan 0.000 0.494 45 P HA -0.141 nan 4.420 nan 0.000 0.216 45 P C 0.885 178.169 177.300 -0.026 0.000 1.150 45 P CA 1.492 64.583 63.100 -0.016 0.000 0.837 45 P CB 0.142 31.833 31.700 -0.015 0.000 0.786 46 R N -1.532 118.945 120.500 -0.038 0.000 2.334 46 R HA 0.173 4.521 4.340 0.012 0.000 0.220 46 R C 0.547 176.812 176.300 -0.059 0.000 0.917 46 R CA -0.601 55.467 56.100 -0.054 0.000 1.073 46 R CB -0.461 29.793 30.300 -0.077 0.000 1.056 46 R HN 0.191 nan 8.270 nan 0.000 0.506 47 I N 1.480 122.026 120.570 -0.039 0.000 2.752 47 I HA -0.138 4.040 4.170 0.012 0.000 0.287 47 I C 0.625 176.754 176.117 0.019 0.000 1.188 47 I CA 0.176 61.467 61.300 -0.015 0.000 1.427 47 I CB 0.169 38.172 38.000 0.005 0.000 1.365 47 I HN 0.117 nan 8.210 nan 0.000 0.585 48 H N 8.799 127.843 119.070 -0.043 0.000 2.652 48 H HA 0.211 4.775 4.556 0.013 0.000 0.349 48 H C -1.952 173.374 175.328 -0.004 0.000 1.099 48 H CA -1.641 54.398 56.048 -0.015 0.000 1.417 48 H CB 1.424 31.175 29.762 -0.018 0.000 1.457 48 H HN 0.438 nan 8.280 nan 0.000 0.568 49 P HA -0.173 nan 4.420 nan 0.000 0.216 49 P C 1.624 179.005 177.300 0.135 0.000 1.150 49 P CA 0.834 63.923 63.100 -0.017 0.000 0.843 49 P CB 0.336 31.975 31.700 -0.102 0.000 0.787 50 V N -0.054 120.079 119.914 0.366 0.000 2.379 50 V HA -0.191 3.937 4.120 0.012 0.000 0.245 50 V C 2.471 178.622 176.094 0.096 0.000 1.044 50 V CA 2.054 64.477 62.300 0.205 0.000 1.036 50 V CB -1.689 30.231 31.823 0.163 0.000 0.664 50 V HN 0.097 nan 8.190 nan 0.000 0.453 51 A N -0.598 122.284 122.820 0.103 0.000 1.933 51 A HA -0.219 4.109 4.320 0.012 0.000 0.218 51 A C 2.554 180.159 177.584 0.035 0.000 1.175 51 A CA 2.136 54.187 52.037 0.024 0.000 0.628 51 A CB -0.690 18.320 19.000 0.016 0.000 0.814 51 A HN 0.477 nan 8.150 nan 0.000 0.444 52 S N -0.536 115.198 115.700 0.057 0.000 2.368 52 S HA -0.190 4.288 4.470 0.012 0.000 0.224 52 S C 2.119 176.742 174.600 0.038 0.000 1.029 52 S CA 1.840 60.066 58.200 0.044 0.000 0.988 52 S CB -0.314 62.907 63.200 0.035 0.000 0.838 52 S HN 0.611 nan 8.310 nan 0.000 0.462 53 K N 0.135 120.558 120.400 0.038 0.000 2.032 53 K HA -0.130 4.197 4.320 0.012 0.000 0.209 53 K C 2.178 178.791 176.600 0.022 0.000 1.048 53 K CA 1.621 57.926 56.287 0.030 0.000 0.927 53 K CB -0.397 32.124 32.500 0.034 0.000 0.712 53 K HN 0.385 nan 8.250 nan 0.000 0.441 54 L N 1.526 122.755 121.223 0.011 0.000 1.994 54 L HA -0.150 4.197 4.340 0.012 0.000 0.208 54 L C 2.011 178.857 176.870 -0.039 0.000 1.071 54 L CA 1.573 56.404 54.840 -0.015 0.000 0.745 54 L CB -0.444 41.590 42.059 -0.042 0.000 0.892 54 L HN 0.228 nan 8.230 nan 0.000 0.431 55 L N -0.850 120.357 121.223 -0.026 0.000 2.083 55 L HA -0.215 4.133 4.340 0.012 0.000 0.209 55 L C 2.773 179.680 176.870 0.061 0.000 1.083 55 L CA 1.372 56.208 54.840 -0.007 0.000 0.752 55 L CB -0.466 41.633 42.059 0.067 0.000 0.899 55 L HN 0.234 nan 8.230 nan 0.000 0.433 56 R N 0.031 120.566 120.500 0.059 0.000 2.083 56 R HA -0.197 4.150 4.340 0.012 0.000 0.237 56 R C 2.242 178.578 176.300 0.061 0.000 1.137 56 R CA 1.851 57.993 56.100 0.070 0.000 0.951 56 R CB -0.525 29.805 30.300 0.050 0.000 0.851 56 R HN 0.324 nan 8.270 nan 0.000 0.434 57 L N -1.887 119.356 121.223 0.033 0.000 2.156 57 L HA 0.044 4.391 4.340 0.012 0.000 0.208 57 L C 2.046 178.921 176.870 0.008 0.000 1.095 57 L CA 1.484 56.338 54.840 0.023 0.000 0.770 57 L CB -0.539 41.536 42.059 0.027 0.000 0.914 57 L HN 0.027 nan 8.230 nan 0.000 0.439 58 M N -0.315 119.281 119.600 -0.008 0.000 2.080 58 M HA -0.207 4.281 4.480 0.012 0.000 0.260 58 M C 2.492 178.854 176.300 0.104 0.000 1.068 58 M CA 2.081 57.368 55.300 -0.022 0.000 1.109 58 M CB -0.432 32.040 32.600 -0.213 0.000 1.342 58 M HN 0.389 nan 8.290 nan 0.000 0.405 59 Q N 0.912 120.854 119.800 0.237 0.000 2.050 59 Q HA -0.192 4.155 4.340 0.012 0.000 0.202 59 Q C 1.888 177.969 176.000 0.136 0.000 0.980 59 Q CA 1.939 57.951 55.803 0.349 0.000 0.840 59 Q CB -0.219 28.710 28.738 0.318 0.000 0.898 59 Q HN 0.381 nan 8.270 nan 0.000 0.424 60 K N -0.150 120.291 120.400 0.068 0.000 2.032 60 K HA -0.166 4.161 4.320 0.012 0.000 0.209 60 K C 1.471 178.041 176.600 -0.050 0.000 1.048 60 K CA 1.638 57.938 56.287 0.021 0.000 0.927 60 K CB -0.013 32.501 32.500 0.023 0.000 0.712 60 K HN 0.082 nan 8.250 nan 0.000 0.441 61 K N 0.401 120.742 120.400 -0.099 0.000 2.404 61 K HA 0.035 4.362 4.320 0.012 0.000 0.194 61 K C -0.570 175.815 176.600 -0.357 0.000 1.023 61 K CA 0.252 56.446 56.287 -0.156 0.000 1.094 61 K CB 0.457 32.904 32.500 -0.088 0.000 0.841 61 K HN 0.205 nan 8.250 nan 0.000 0.523 62 E N 1.087 120.908 120.200 -0.632 0.000 2.252 62 E HA -0.199 4.158 4.350 0.012 0.000 0.218 62 E C -0.649 175.198 176.600 -1.255 0.000 1.253 62 E CA 0.551 55.976 56.400 -1.625 0.000 0.705 62 E CB -1.464 27.456 29.700 -1.300 0.000 1.172 62 E HN 0.156 nan 8.360 nan 0.000 0.369 63 T N 0.747 114.928 114.554 -0.621 0.000 2.991 63 T HA 0.390 4.748 4.350 0.012 0.000 0.303 63 T C -0.508 174.246 174.700 0.090 0.000 1.015 63 T CA -0.674 61.352 62.100 -0.123 0.000 1.007 63 T CB 0.775 69.586 68.868 -0.094 0.000 1.034 63 T HN 0.257 nan 8.240 nan 0.000 0.446 64 N N 4.736 123.587 118.700 0.251 0.000 2.480 64 N HA 0.209 4.956 4.740 0.012 0.000 0.281 64 N C -0.645 174.920 175.510 0.091 0.000 1.381 64 N CA -0.519 52.591 53.050 0.100 0.000 0.903 64 N CB 0.230 38.785 38.487 0.113 0.000 1.274 64 N HN 0.415 nan 8.380 nan 0.000 0.505 65 L N 0.508 121.774 121.223 0.072 0.000 2.282 65 L HA 0.520 4.867 4.340 0.012 0.000 0.288 65 L C -0.799 176.068 176.870 -0.005 0.000 1.033 65 L CA -0.867 54.002 54.840 0.048 0.000 0.807 65 L CB 1.288 43.382 42.059 0.058 0.000 1.209 65 L HN 0.292 nan 8.230 nan 0.000 0.423 66 C N 6.688 125.982 119.300 -0.010 0.000 2.281 66 C HA 0.567 5.034 4.460 0.012 0.000 0.325 66 C C -0.110 174.835 174.990 -0.075 0.000 1.282 66 C CA -1.046 57.956 59.018 -0.027 0.000 1.640 66 C CB -0.036 27.725 27.740 0.036 0.000 2.288 66 C HN 0.879 nan 8.230 nan 0.000 0.507 67 L N 6.029 127.175 121.223 -0.128 0.000 2.360 67 L HA 0.356 4.703 4.340 0.012 0.000 0.276 67 L C 0.537 177.319 176.870 -0.147 0.000 1.121 67 L CA 0.940 55.687 54.840 -0.155 0.000 0.845 67 L CB 1.192 43.132 42.059 -0.199 0.000 1.143 67 L HN 0.773 nan 8.230 nan 0.000 0.452 68 S N 4.633 120.250 115.700 -0.138 0.000 2.409 68 S HA 0.572 5.049 4.470 0.012 0.000 0.308 68 S C 0.363 174.890 174.600 -0.122 0.000 1.080 68 S CA -0.407 57.707 58.200 -0.143 0.000 1.081 68 S CB -0.040 63.093 63.200 -0.112 0.000 1.009 68 S HN 0.865 nan 8.310 nan 0.000 0.502 69 A N 4.726 127.466 122.820 -0.133 0.000 3.056 69 A HA 0.272 4.600 4.320 0.012 0.000 0.274 69 A C -0.207 177.340 177.584 -0.062 0.000 1.661 69 A CA -0.527 51.450 52.037 -0.099 0.000 1.363 69 A CB -0.266 18.671 19.000 -0.105 0.000 1.139 69 A HN 0.719 nan 8.150 nan 0.000 0.598 70 D N 1.888 122.266 120.400 -0.037 0.000 2.483 70 D HA 0.352 4.999 4.640 0.012 0.000 0.220 70 D C 0.060 176.358 176.300 -0.002 0.000 1.173 70 D CA 0.445 54.451 54.000 0.009 0.000 0.964 70 D CB 0.810 41.631 40.800 0.035 0.000 1.046 70 D HN 0.383 nan 8.370 nan 0.000 0.517 71 V N -1.284 118.628 119.914 -0.003 0.000 3.078 71 V HA 0.543 4.671 4.120 0.012 0.000 0.311 71 V C 0.670 176.766 176.094 0.003 0.000 1.138 71 V CA -0.811 61.486 62.300 -0.005 0.000 1.007 71 V CB 2.143 33.958 31.823 -0.014 0.000 1.045 71 V HN 0.081 nan 8.190 nan 0.000 0.432 72 S N 1.685 117.388 115.700 0.005 0.000 2.524 72 S HA 0.479 4.956 4.470 0.012 0.000 0.215 72 S C 0.177 174.789 174.600 0.019 0.000 0.986 72 S CA -0.014 58.194 58.200 0.014 0.000 0.911 72 S CB -0.322 62.885 63.200 0.012 0.000 0.805 72 S HN 0.564 nan 8.310 nan 0.000 0.501 73 L N 0.653 121.882 121.223 0.010 0.000 2.341 73 L HA 0.533 4.880 4.340 0.012 0.000 0.278 73 L C 1.191 178.061 176.870 -0.001 0.000 1.005 73 L CA -0.721 54.124 54.840 0.008 0.000 0.818 73 L CB 1.463 43.524 42.059 0.003 0.000 1.259 73 L HN 0.079 nan 8.230 nan 0.000 0.418 74 A N 3.201 126.019 122.820 -0.004 0.000 1.917 74 A HA -0.207 4.120 4.320 0.012 0.000 0.219 74 A C 2.242 179.811 177.584 -0.026 0.000 1.182 74 A CA 1.750 53.772 52.037 -0.025 0.000 0.633 74 A CB -0.455 18.516 19.000 -0.048 0.000 0.819 74 A HN 0.872 nan 8.150 nan 0.000 0.448 75 R N 0.309 120.797 120.500 -0.019 0.000 2.120 75 R HA -0.123 4.225 4.340 0.012 0.000 0.234 75 R C 1.638 177.931 176.300 -0.013 0.000 1.123 75 R CA 2.012 58.103 56.100 -0.016 0.000 0.975 75 R CB -0.610 29.683 30.300 -0.012 0.000 0.866 75 R HN 0.711 nan 8.270 nan 0.000 0.446 76 E N 0.401 120.593 120.200 -0.013 0.000 2.072 76 E HA -0.166 4.191 4.350 0.012 0.000 0.191 76 E C 1.997 178.585 176.600 -0.021 0.000 0.985 76 E CA 1.143 57.534 56.400 -0.015 0.000 0.801 76 E CB -0.145 29.547 29.700 -0.013 0.000 0.750 76 E HN 0.175 nan 8.360 nan 0.000 0.452 77 L N 1.091 122.300 121.223 -0.022 0.000 2.017 77 L HA -0.174 4.173 4.340 0.012 0.000 0.208 77 L C 2.046 178.905 176.870 -0.017 0.000 1.073 77 L CA 1.627 56.450 54.840 -0.028 0.000 0.745 77 L CB -0.440 41.600 42.059 -0.032 0.000 0.894 77 L HN 0.094 nan 8.230 nan 0.000 0.432 78 L N -0.874 120.343 121.223 -0.010 0.000 2.056 78 L HA -0.192 4.155 4.340 0.012 0.000 0.207 78 L C 2.683 179.564 176.870 0.019 0.000 1.078 78 L CA 1.577 56.425 54.840 0.013 0.000 0.749 78 L CB -0.621 41.439 42.059 0.002 0.000 0.901 78 L HN 0.457 nan 8.230 nan 0.000 0.433 79 Q N 0.572 120.373 119.800 0.003 0.000 2.084 79 Q HA -0.200 4.147 4.340 0.012 0.000 0.202 79 Q C 2.298 178.291 176.000 -0.012 0.000 0.978 79 Q CA 1.620 57.424 55.803 0.001 0.000 0.844 79 Q CB -0.071 28.664 28.738 -0.005 0.000 0.898 79 Q HN 0.470 nan 8.270 nan 0.000 0.426 80 L N -0.061 121.144 121.223 -0.030 0.000 2.056 80 L HA -0.095 4.253 4.340 0.012 0.000 0.207 80 L C 2.572 179.388 176.870 -0.090 0.000 1.078 80 L CA 0.801 55.605 54.840 -0.060 0.000 0.749 80 L CB -0.647 41.371 42.059 -0.068 0.000 0.901 80 L HN 0.345 nan 8.230 nan 0.000 0.433 81 A N 0.054 122.835 122.820 -0.064 0.000 1.908 81 A HA -0.314 4.013 4.320 0.012 0.000 0.218 81 A C 1.976 179.565 177.584 0.008 0.000 1.181 81 A CA 2.391 54.396 52.037 -0.055 0.000 0.627 81 A CB -0.637 18.430 19.000 0.111 0.000 0.818 81 A HN 0.449 nan 8.150 nan 0.000 0.445 82 D N -0.685 119.749 120.400 0.057 0.000 2.103 82 D HA 0.062 4.709 4.640 0.012 0.000 0.199 82 D C 2.075 178.314 176.300 -0.101 0.000 0.978 82 D CA 1.572 55.631 54.000 0.098 0.000 0.829 82 D CB -0.268 40.626 40.800 0.157 0.000 0.981 82 D HN 0.302 nan 8.370 nan 0.000 0.464 83 A N -0.304 122.473 122.820 -0.071 0.000 1.930 83 A HA -0.045 4.282 4.320 0.012 0.000 0.217 83 A C 1.891 179.388 177.584 -0.145 0.000 1.175 83 A CA 0.997 52.983 52.037 -0.085 0.000 0.627 83 A CB -0.400 18.571 19.000 -0.049 0.000 0.815 83 A HN 0.325 nan 8.150 nan 0.000 0.443 84 L N -0.703 120.413 121.223 -0.178 0.000 2.585 84 L HA 0.217 4.564 4.340 0.012 0.000 0.226 84 L C 2.441 179.160 176.870 -0.253 0.000 1.113 84 L CA 0.807 55.536 54.840 -0.184 0.000 0.876 84 L CB -0.957 41.003 42.059 -0.165 0.000 1.072 84 L HN 0.352 nan 8.230 nan 0.000 0.468 85 G N 1.326 109.908 108.800 -0.364 0.000 2.556 85 G HA2 -0.265 3.703 3.960 0.012 0.000 0.220 85 G HA3 -0.265 3.703 3.960 0.012 0.000 0.220 85 G C -0.648 174.184 174.900 -0.113 0.000 1.156 85 G CA 0.923 45.847 45.100 -0.293 0.000 0.766 85 G HN 0.303 nan 8.290 nan 0.000 0.583 86 P HA 0.060 nan 4.420 nan 0.000 0.225 86 P C 1.752 179.036 177.300 -0.027 0.000 1.148 86 P CA 1.148 64.244 63.100 -0.008 0.000 0.779 86 P CB 0.197 31.896 31.700 -0.002 0.000 0.780 87 S N -0.829 114.832 115.700 -0.065 0.000 2.548 87 S HA 0.157 4.634 4.470 0.012 0.000 0.215 87 S C 1.007 175.574 174.600 -0.056 0.000 0.976 87 S CA -0.170 57.996 58.200 -0.057 0.000 0.908 87 S CB -0.436 62.733 63.200 -0.052 0.000 0.781 87 S HN 0.180 nan 8.310 nan 0.000 0.519 88 I N -1.456 119.072 120.570 -0.070 0.000 2.693 88 I HA 0.466 4.644 4.170 0.012 0.000 0.303 88 I C 1.002 177.116 176.117 -0.006 0.000 1.025 88 I CA -1.200 60.052 61.300 -0.080 0.000 1.086 88 I CB 1.653 39.528 38.000 -0.208 0.000 1.268 88 I HN 0.111 nan 8.210 nan 0.000 0.440 89 C N 2.953 122.254 119.300 0.001 0.000 2.673 89 C HA 0.520 4.988 4.460 0.012 0.000 0.264 89 C C 0.455 175.513 174.990 0.114 0.000 1.304 89 C CA -0.283 58.763 59.018 0.047 0.000 1.727 89 C CB -0.623 27.105 27.740 -0.021 0.000 1.932 89 C HN 0.872 nan 8.230 nan 0.000 0.563 90 M N 0.564 120.196 119.600 0.053 0.000 2.490 90 M HA 0.521 5.008 4.480 0.012 0.000 0.286 90 M C -2.469 173.789 176.300 -0.070 0.000 1.185 90 M CA -0.583 54.774 55.300 0.095 0.000 0.912 90 M CB 1.984 34.644 32.600 0.100 0.000 1.744 90 M HN 0.251 nan 8.290 nan 0.000 0.494 91 L N 4.003 125.209 121.223 -0.029 0.000 2.349 91 L HA 0.594 4.941 4.340 0.012 0.000 0.278 91 L C -1.173 175.692 176.870 -0.007 0.000 0.996 91 L CA -0.379 54.373 54.840 -0.148 0.000 0.825 91 L CB 1.406 43.281 42.059 -0.307 0.000 1.243 91 L HN 0.744 nan 8.230 nan 0.000 0.412 92 K N 3.400 123.736 120.400 -0.107 0.000 2.211 92 K HA 0.496 4.824 4.320 0.012 0.000 0.275 92 K C -0.642 175.776 176.600 -0.303 0.000 1.024 92 K CA -0.429 55.696 56.287 -0.270 0.000 0.887 92 K CB 1.129 33.384 32.500 -0.408 0.000 1.084 92 K HN 0.696 nan 8.250 nan 0.000 0.463 93 T N 0.456 114.825 114.554 -0.307 0.000 2.925 93 T HA 0.326 4.684 4.350 0.012 0.000 0.285 93 T C -0.361 174.095 174.700 -0.406 0.000 1.021 93 T CA -0.854 61.109 62.100 -0.229 0.000 1.042 93 T CB 1.136 69.990 68.868 -0.025 0.000 1.037 93 T HN 0.515 nan 8.240 nan 0.000 0.481 94 H N 2.655 121.635 119.070 -0.150 0.000 2.632 94 H HA 0.290 4.853 4.556 0.012 0.000 0.258 94 H C 1.410 176.624 175.328 -0.191 0.000 1.278 94 H CA -0.509 55.434 56.048 -0.175 0.000 1.352 94 H CB 1.090 30.761 29.762 -0.152 0.000 1.418 94 H HN 0.638 nan 8.280 nan 0.000 0.513 95 V N -0.051 119.762 119.914 -0.169 0.000 2.720 95 V HA -0.171 3.956 4.120 0.012 0.000 0.256 95 V C 1.673 177.484 176.094 -0.471 0.000 1.082 95 V CA 1.735 63.837 62.300 -0.331 0.000 1.101 95 V CB -0.150 31.356 31.823 -0.528 0.000 0.693 95 V HN 0.523 nan 8.190 nan 0.000 0.479 96 D N 1.826 121.958 120.400 -0.447 0.000 2.363 96 D HA -0.106 4.542 4.640 0.012 0.000 0.226 96 D C 1.638 177.933 176.300 -0.008 0.000 1.020 96 D CA 1.196 55.101 54.000 -0.159 0.000 0.892 96 D CB -0.318 40.461 40.800 -0.034 0.000 0.900 96 D HN 0.747 nan 8.370 nan 0.000 0.531 97 I N -3.104 117.451 120.570 -0.025 0.000 3.968 97 I HA 0.226 4.403 4.170 0.012 0.000 0.328 97 I C 0.388 176.526 176.117 0.035 0.000 1.290 97 I CA -0.520 60.782 61.300 0.003 0.000 1.163 97 I CB 0.010 37.997 38.000 -0.022 0.000 1.024 97 I HN -0.251 nan 8.210 nan 0.000 0.413 98 L N 3.037 124.293 121.223 0.055 0.000 2.433 98 L HA 0.165 4.513 4.340 0.012 0.000 0.275 98 L C 0.975 177.920 176.870 0.125 0.000 1.128 98 L CA -0.098 54.797 54.840 0.092 0.000 0.875 98 L CB 0.091 42.234 42.059 0.141 0.000 1.171 98 L HN 0.206 nan 8.230 nan 0.000 0.463 99 N N 2.104 120.855 118.700 0.085 0.000 2.289 99 N HA -0.126 4.621 4.740 0.012 0.000 0.184 99 N C 0.508 176.078 175.510 0.101 0.000 1.016 99 N CA 0.969 54.068 53.050 0.082 0.000 0.872 99 N CB -0.008 38.509 38.487 0.049 0.000 0.973 99 N HN 0.668 nan 8.380 nan 0.000 0.433 100 D N -1.243 119.219 120.400 0.104 0.000 2.804 100 D HA -0.000 4.647 4.640 0.012 0.000 0.308 100 D C -0.257 176.100 176.300 0.095 0.000 1.371 100 D CA -0.764 53.286 54.000 0.085 0.000 0.823 100 D CB -1.254 39.566 40.800 0.033 0.000 1.126 100 D HN -0.017 nan 8.370 nan 0.000 0.467 101 F N 2.839 122.819 119.950 0.050 0.000 2.623 101 F HA 0.298 4.833 4.527 0.013 0.000 0.383 101 F C 0.379 176.213 175.800 0.058 0.000 1.077 101 F CA 0.602 58.639 58.000 0.060 0.000 1.268 101 F CB 0.635 39.747 39.000 0.187 0.000 1.053 101 F HN 0.122 nan 8.300 nan 0.000 0.571 102 T N 3.445 117.437 114.554 -0.937 0.000 2.841 102 T HA 0.369 4.726 4.350 0.012 0.000 0.296 102 T C 0.607 174.596 174.700 -1.185 0.000 1.166 102 T CA -0.961 60.653 62.100 -0.810 0.000 1.007 102 T CB 1.140 69.817 68.868 -0.318 0.000 1.253 102 T HN 0.625 nan 8.240 nan 0.000 0.511 103 L N 0.361 121.250 121.223 -0.557 0.000 2.265 103 L HA 0.020 4.368 4.340 0.012 0.000 0.215 103 L C 2.364 179.076 176.870 -0.263 0.000 1.117 103 L CA 1.529 56.186 54.840 -0.306 0.000 0.782 103 L CB -0.501 41.566 42.059 0.014 0.000 0.914 103 L HN 0.832 nan 8.230 nan 0.000 0.441 104 D N -0.294 119.963 120.400 -0.238 0.000 2.144 104 D HA -0.156 4.491 4.640 0.012 0.000 0.199 104 D C 2.123 178.299 176.300 -0.206 0.000 0.984 104 D CA 0.937 54.836 54.000 -0.170 0.000 0.834 104 D CB 0.211 40.936 40.800 -0.125 0.000 0.955 104 D HN 0.027 nan 8.370 nan 0.000 0.465 105 V N 0.524 120.254 119.914 -0.307 0.000 2.343 105 V HA -0.244 3.884 4.120 0.012 0.000 0.247 105 V C 2.295 178.216 176.094 -0.288 0.000 1.051 105 V CA 1.399 63.530 62.300 -0.281 0.000 1.036 105 V CB -0.438 31.181 31.823 -0.339 0.000 0.654 105 V HN 0.340 nan 8.190 nan 0.000 0.451 106 M N -0.103 119.250 119.600 -0.412 0.000 2.319 106 M HA -0.079 4.408 4.480 0.012 0.000 0.265 106 M C 2.083 178.281 176.300 -0.171 0.000 1.068 106 M CA 1.384 56.436 55.300 -0.413 0.000 1.118 106 M CB -1.320 30.775 32.600 -0.842 0.000 1.395 106 M HN 0.382 nan 8.290 nan 0.000 0.435 107 K N 1.389 121.716 120.400 -0.121 0.000 2.032 107 K HA -0.190 4.138 4.320 0.012 0.000 0.209 107 K C 1.596 178.171 176.600 -0.042 0.000 1.048 107 K CA 1.721 57.982 56.287 -0.044 0.000 0.927 107 K CB 0.003 32.480 32.500 -0.039 0.000 0.712 107 K HN 0.433 nan 8.250 nan 0.000 0.441 108 E N 0.483 120.644 120.200 -0.066 0.000 2.208 108 E HA -0.165 4.193 4.350 0.012 0.000 0.193 108 E C 1.959 178.548 176.600 -0.018 0.000 0.988 108 E CA 0.652 57.026 56.400 -0.043 0.000 0.828 108 E CB -0.032 29.637 29.700 -0.052 0.000 0.763 108 E HN 0.208 nan 8.360 nan 0.000 0.478 109 L N 0.920 122.125 121.223 -0.029 0.000 2.109 109 L HA -0.069 4.279 4.340 0.012 0.000 0.207 109 L C 1.964 178.861 176.870 0.045 0.000 1.086 109 L CA 1.336 56.195 54.840 0.031 0.000 0.760 109 L CB -0.082 41.975 42.059 -0.003 0.000 0.910 109 L HN 0.072 nan 8.230 nan 0.000 0.437 110 I N -0.985 119.599 120.570 0.023 0.000 2.226 110 I HA -0.299 3.878 4.170 0.012 0.000 0.245 110 I C 2.185 178.274 176.117 -0.046 0.000 1.100 110 I CA 1.606 62.916 61.300 0.017 0.000 1.374 110 I CB -0.619 37.417 38.000 0.061 0.000 1.057 110 I HN 0.254 nan 8.210 nan 0.000 0.413 111 T N 1.353 115.886 114.554 -0.035 0.000 2.684 111 T HA -0.172 4.185 4.350 0.012 0.000 0.267 111 T C 1.930 176.576 174.700 -0.089 0.000 1.036 111 T CA 1.388 63.455 62.100 -0.055 0.000 1.148 111 T CB -0.347 68.499 68.868 -0.037 0.000 0.863 111 T HN 0.247 nan 8.240 nan 0.000 0.436 112 L N 0.635 121.832 121.223 -0.043 0.000 2.046 112 L HA -0.077 4.270 4.340 0.012 0.000 0.208 112 L C 3.067 179.787 176.870 -0.249 0.000 1.077 112 L CA 1.188 56.035 54.840 0.011 0.000 0.747 112 L CB -0.703 41.495 42.059 0.232 0.000 0.896 112 L HN 0.245 nan 8.230 nan 0.000 0.432 113 A N 0.193 122.698 122.820 -0.524 0.000 1.908 113 A HA -0.224 4.103 4.320 0.012 0.000 0.218 113 A C 2.330 179.532 177.584 -0.637 0.000 1.181 113 A CA 1.750 53.064 52.037 -1.205 0.000 0.627 113 A CB -0.321 18.277 19.000 -0.669 0.000 0.818 113 A HN 0.339 nan 8.150 nan 0.000 0.445 114 K N -1.097 119.109 120.400 -0.323 0.000 2.103 114 K HA -0.097 4.230 4.320 0.012 0.000 0.204 114 K C 2.195 178.681 176.600 -0.189 0.000 1.052 114 K CA 1.114 57.282 56.287 -0.199 0.000 0.945 114 K CB -0.511 31.915 32.500 -0.122 0.000 0.722 114 K HN 0.600 nan 8.250 nan 0.000 0.443 115 C N 1.127 120.293 119.300 -0.224 0.000 2.442 115 C HA -0.110 4.358 4.460 0.012 0.000 0.279 115 C C 2.494 177.325 174.990 -0.265 0.000 1.237 115 C CA 0.836 59.696 59.018 -0.264 0.000 1.722 115 C CB -0.868 26.648 27.740 -0.374 0.000 2.056 115 C HN 0.449 nan 8.230 nan 0.000 0.469 116 H N 0.214 119.235 119.070 -0.082 0.000 2.535 116 H HA 0.140 4.703 4.556 0.012 0.000 0.273 116 H C 0.357 175.689 175.328 0.008 0.000 0.983 116 H CA 1.126 57.186 56.048 0.020 0.000 1.238 116 H CB -0.366 29.526 29.762 0.218 0.000 1.412 116 H HN 0.666 nan 8.280 nan 0.000 0.562 117 E N -0.001 120.175 120.200 -0.041 0.000 2.807 117 E HA -0.183 4.175 4.350 0.012 0.000 0.169 117 E C -1.148 175.506 176.600 0.089 0.000 1.548 117 E CA 0.318 56.701 56.400 -0.030 0.000 0.697 117 E CB -1.801 27.911 29.700 0.020 0.000 1.106 117 E HN 0.353 nan 8.360 nan 0.000 0.382 118 F N -1.460 118.526 119.950 0.060 0.000 2.626 118 F HA 0.692 5.227 4.527 0.012 0.000 0.311 118 F C -0.602 175.232 175.800 0.057 0.000 1.088 118 F CA -1.522 56.505 58.000 0.045 0.000 0.949 118 F CB 1.013 40.038 39.000 0.042 0.000 1.322 118 F HN -0.068 nan 8.300 nan 0.000 0.461 119 L N 2.454 123.868 121.223 0.319 0.000 2.421 119 L HA 0.517 4.864 4.340 0.012 0.000 0.263 119 L C -0.341 176.758 176.870 0.381 0.000 1.122 119 L CA -0.930 54.056 54.840 0.244 0.000 0.804 119 L CB 1.569 43.717 42.059 0.148 0.000 1.150 119 L HN 0.607 nan 8.230 nan 0.000 0.457 120 I N 1.975 122.737 120.570 0.320 0.000 2.321 120 I HA 0.218 4.395 4.170 0.012 0.000 0.291 120 I C -0.827 175.502 176.117 0.354 0.000 0.998 120 I CA -0.249 61.272 61.300 0.367 0.000 1.227 120 I CB 1.456 39.704 38.000 0.414 0.000 1.368 120 I HN 0.296 nan 8.210 nan 0.000 0.466 121 F N 7.114 127.140 119.950 0.126 0.000 2.445 121 F HA 0.442 4.976 4.527 0.012 0.000 0.348 121 F C -0.177 175.641 175.800 0.030 0.000 1.125 121 F CA -1.617 56.407 58.000 0.040 0.000 0.983 121 F CB 1.094 40.085 39.000 -0.015 0.000 1.198 121 F HN 0.410 nan 8.300 nan 0.000 0.436 122 E N 4.009 124.325 120.200 0.194 0.000 2.152 122 E HA 0.131 4.489 4.350 0.012 0.000 0.285 122 E C -0.824 175.613 176.600 -0.273 0.000 1.043 122 E CA -0.028 56.337 56.400 -0.058 0.000 0.839 122 E CB 0.513 30.233 29.700 0.034 0.000 1.069 122 E HN 0.483 nan 8.360 nan 0.000 0.399 123 D N 3.940 123.950 120.400 -0.650 0.000 2.688 123 D HA 0.044 4.692 4.640 0.012 0.000 0.228 123 D C 0.668 176.829 176.300 -0.233 0.000 1.116 123 D CA -0.067 53.573 54.000 -0.600 0.000 1.023 123 D CB 0.001 40.236 40.800 -0.941 0.000 1.100 123 D HN 0.389 nan 8.370 nan 0.000 0.487 124 R N 1.803 122.145 120.500 -0.263 0.000 2.210 124 R HA 0.081 4.428 4.340 0.012 0.000 0.203 124 R C 0.338 176.389 176.300 -0.415 0.000 1.010 124 R CA 0.384 56.239 56.100 -0.408 0.000 1.008 124 R CB -0.198 29.622 30.300 -0.800 0.000 0.923 124 R HN 0.088 nan 8.270 nan 0.000 0.469 125 K N 0.949 121.172 120.400 -0.296 0.000 3.451 125 K HA -0.202 4.125 4.320 0.012 0.000 0.273 125 K C -1.004 175.512 176.600 -0.140 0.000 0.944 125 K CA 0.566 56.727 56.287 -0.210 0.000 0.734 125 K CB -2.141 30.269 32.500 -0.150 0.000 1.437 125 K HN 0.160 nan 8.250 nan 0.000 0.454 126 F N 0.542 120.476 119.950 -0.026 0.000 2.629 126 F HA -0.030 4.503 4.527 0.011 0.000 0.377 126 F C 1.402 177.232 175.800 0.049 0.000 1.101 126 F CA 0.933 58.933 58.000 -0.001 0.000 1.301 126 F CB 0.578 39.541 39.000 -0.061 0.000 1.062 126 F HN 0.406 nan 8.300 nan 0.000 0.583 127 A N 1.939 124.913 122.820 0.256 0.000 2.639 127 A HA 0.212 4.540 4.320 0.012 0.000 0.221 127 A C -0.589 177.079 177.584 0.141 0.000 0.879 127 A CA -0.428 51.733 52.037 0.208 0.000 1.189 127 A CB -0.211 18.938 19.000 0.247 0.000 1.231 127 A HN 0.626 nan 8.150 nan 0.000 0.457 128 D N -0.019 120.462 120.400 0.136 0.000 2.654 128 D HA 0.518 5.166 4.640 0.012 0.000 0.255 128 D C 0.484 176.823 176.300 0.065 0.000 1.101 128 D CA -0.389 53.667 54.000 0.093 0.000 1.116 128 D CB 1.620 42.483 40.800 0.104 0.000 1.348 128 D HN 0.455 nan 8.370 nan 0.000 0.609 129 I N -1.468 119.129 120.570 0.045 0.000 2.993 129 I HA 0.272 4.449 4.170 0.012 0.000 0.286 129 I C 1.468 177.594 176.117 0.015 0.000 1.215 129 I CA -0.202 61.113 61.300 0.025 0.000 1.393 129 I CB 0.454 38.466 38.000 0.020 0.000 1.371 129 I HN 0.388 nan 8.210 nan 0.000 0.602 130 G N 3.046 111.845 108.800 -0.002 0.000 2.469 130 G HA2 -0.361 3.606 3.960 0.012 0.000 0.219 130 G HA3 -0.361 3.606 3.960 0.012 0.000 0.219 130 G C 1.275 176.163 174.900 -0.021 0.000 1.150 130 G CA 1.428 46.515 45.100 -0.022 0.000 0.763 130 G HN 0.877 nan 8.290 nan 0.000 0.561 131 N N -0.314 118.381 118.700 -0.008 0.000 2.244 131 N HA -0.056 4.691 4.740 0.012 0.000 0.183 131 N C 2.211 177.723 175.510 0.004 0.000 1.016 131 N CA 1.747 54.793 53.050 -0.006 0.000 0.866 131 N CB -0.132 38.355 38.487 -0.000 0.000 0.980 131 N HN 0.239 nan 8.380 nan 0.000 0.430 132 T N -0.545 114.019 114.554 0.017 0.000 2.809 132 T HA -0.078 4.279 4.350 0.012 0.000 0.260 132 T C 1.997 176.728 174.700 0.051 0.000 1.039 132 T CA 1.415 63.538 62.100 0.039 0.000 1.141 132 T CB -0.437 68.463 68.868 0.053 0.000 0.869 132 T HN 0.267 nan 8.240 nan 0.000 0.437 133 V N 0.870 120.804 119.914 0.034 0.000 2.490 133 V HA -0.095 4.033 4.120 0.012 0.000 0.250 133 V C 2.283 178.316 176.094 -0.102 0.000 1.061 133 V CA 1.818 64.114 62.300 -0.007 0.000 1.064 133 V CB -0.829 30.948 31.823 -0.076 0.000 0.670 133 V HN 0.339 nan 8.190 nan 0.000 0.461 134 K N 0.744 121.105 120.400 -0.064 0.000 2.044 134 K HA -0.232 4.096 4.320 0.012 0.000 0.210 134 K C 2.316 178.916 176.600 -0.000 0.000 1.049 134 K CA 2.226 58.487 56.287 -0.043 0.000 0.927 134 K CB -0.207 32.266 32.500 -0.044 0.000 0.713 134 K HN 0.558 nan 8.250 nan 0.000 0.443 135 K N 0.117 120.529 120.400 0.019 0.000 2.103 135 K HA -0.125 4.202 4.320 0.012 0.000 0.204 135 K C 2.229 178.888 176.600 0.099 0.000 1.052 135 K CA 1.393 57.705 56.287 0.042 0.000 0.945 135 K CB 0.030 32.552 32.500 0.036 0.000 0.722 135 K HN 0.278 nan 8.250 nan 0.000 0.443 136 Q N -0.630 119.263 119.800 0.155 0.000 2.291 136 Q HA -0.163 4.184 4.340 0.012 0.000 0.205 136 Q C 1.605 177.869 176.000 0.440 0.000 0.970 136 Q CA 1.065 57.047 55.803 0.299 0.000 0.876 136 Q CB -0.021 28.973 28.738 0.426 0.000 0.935 136 Q HN 0.322 nan 8.270 nan 0.000 0.455 137 Y N 1.717 122.052 120.300 0.057 0.000 2.301 137 Y HA -0.080 4.478 4.550 0.014 0.000 0.295 137 Y C 1.959 177.867 175.900 0.013 0.000 1.119 137 Y CA 1.470 59.564 58.100 -0.010 0.000 1.162 137 Y CB 0.085 38.291 38.460 -0.423 0.000 1.046 137 Y HN 0.187 nan 8.280 nan 0.000 0.538 138 E N -0.931 119.260 120.200 -0.015 0.000 2.190 138 E HA 0.204 4.561 4.350 0.012 0.000 0.191 138 E C 1.401 178.000 176.600 -0.001 0.000 0.978 138 E CA 0.722 57.052 56.400 -0.116 0.000 0.839 138 E CB -0.184 29.434 29.700 -0.135 0.000 0.787 138 E HN 0.307 nan 8.360 nan 0.000 0.473 139 G N 0.159 108.993 108.800 0.055 0.000 3.039 139 G HA2 0.498 4.466 3.960 0.012 0.000 0.159 139 G HA3 0.498 4.466 3.960 0.012 0.000 0.159 139 G C 0.434 175.381 174.900 0.078 0.000 1.284 139 G CA -0.242 44.893 45.100 0.058 0.000 0.996 139 G HN 0.485 nan 8.290 nan 0.000 0.592 140 G N -1.069 107.753 108.800 0.037 0.000 2.641 140 G HA2 -0.188 3.780 3.960 0.012 0.000 0.254 140 G HA3 -0.188 3.780 3.960 0.012 0.000 0.254 140 G C 0.834 175.720 174.900 -0.024 0.000 1.315 140 G CA 0.128 45.217 45.100 -0.017 0.000 0.907 140 G HN 0.709 nan 8.290 nan 0.000 0.572 141 I N -0.283 120.190 120.570 -0.162 0.000 2.353 141 I HA 0.038 4.215 4.170 0.012 0.000 0.248 141 I C 2.701 178.865 176.117 0.078 0.000 1.119 141 I CA 1.494 62.730 61.300 -0.106 0.000 1.417 141 I CB -1.123 36.719 38.000 -0.262 0.000 1.078 141 I HN 0.395 nan 8.210 nan 0.000 0.421 142 F N 1.492 121.489 119.950 0.078 0.000 2.367 142 F HA 0.041 4.575 4.527 0.012 0.000 0.298 142 F C 1.264 177.335 175.800 0.450 0.000 1.094 142 F CA -0.153 57.902 58.000 0.092 0.000 1.409 142 F CB -0.687 38.292 39.000 -0.035 0.000 1.064 142 F HN 0.044 nan 8.300 nan 0.000 0.528 143 K N 0.462 121.126 120.400 0.440 0.000 3.278 143 K HA -0.248 4.080 4.320 0.012 0.000 0.270 143 K C 1.046 177.750 176.600 0.174 0.000 0.955 143 K CA 0.234 56.703 56.287 0.303 0.000 0.723 143 K CB -1.923 30.769 32.500 0.321 0.000 1.382 143 K HN 0.353 nan 8.250 nan 0.000 0.461 144 I N 0.164 120.789 120.570 0.091 0.000 2.208 144 I HA -0.322 3.855 4.170 0.012 0.000 0.245 144 I C 2.456 178.180 176.117 -0.654 0.000 1.097 144 I CA 1.834 62.888 61.300 -0.410 0.000 1.363 144 I CB -0.248 37.770 38.000 0.029 0.000 1.051 144 I HN 0.540 nan 8.210 nan 0.000 0.413 145 A N -0.366 122.216 122.820 -0.396 0.000 2.125 145 A HA -0.147 4.181 4.320 0.012 0.000 0.219 145 A C 2.339 179.732 177.584 -0.318 0.000 1.156 145 A CA 1.746 53.455 52.037 -0.546 0.000 0.671 145 A CB -0.492 17.898 19.000 -1.016 0.000 0.794 145 A HN 0.400 nan 8.150 nan 0.000 0.459 146 S N -1.311 114.255 115.700 -0.225 0.000 2.527 146 S HA -0.014 4.463 4.470 0.012 0.000 0.222 146 S C 1.188 175.871 174.600 0.140 0.000 0.985 146 S CA 0.769 58.968 58.200 -0.001 0.000 0.921 146 S CB -0.313 62.971 63.200 0.140 0.000 0.772 146 S HN 1.020 nan 8.310 nan 0.000 0.529 147 W N -0.596 120.774 121.300 0.116 0.000 2.576 147 W HA 0.552 5.220 4.660 0.013 0.000 0.236 147 W C -0.061 176.543 176.519 0.142 0.000 0.989 147 W CA -0.248 57.171 57.345 0.123 0.000 1.254 147 W CB -0.171 29.370 29.460 0.134 0.000 0.857 147 W HN 0.083 nan 8.180 nan 0.000 0.662 148 A N 2.999 125.652 122.820 -0.278 0.000 2.309 148 A HA 0.243 4.570 4.320 0.012 0.000 0.290 148 A C 1.036 178.665 177.584 0.074 0.000 1.206 148 A CA 0.061 52.058 52.037 -0.067 0.000 0.850 148 A CB 0.394 19.188 19.000 -0.343 0.000 1.118 148 A HN 0.151 nan 8.150 nan 0.000 0.523 149 D N 1.743 122.233 120.400 0.150 0.000 2.117 149 D HA -0.059 4.588 4.640 0.012 0.000 0.197 149 D C 0.330 176.677 176.300 0.078 0.000 0.987 149 D CA 1.494 55.566 54.000 0.120 0.000 0.829 149 D CB 0.108 40.978 40.800 0.117 0.000 0.961 149 D HN 0.512 nan 8.370 nan 0.000 0.460 150 L N 0.423 121.693 121.223 0.079 0.000 2.370 150 L HA 0.403 4.751 4.340 0.012 0.000 0.266 150 L C -0.104 176.838 176.870 0.120 0.000 1.002 150 L CA -0.900 53.919 54.840 -0.034 0.000 0.818 150 L CB 2.606 44.525 42.059 -0.234 0.000 1.325 150 L HN -0.199 nan 8.230 nan 0.000 0.418 151 V N -1.167 118.755 119.914 0.013 0.000 3.156 151 V HA 0.760 4.888 4.120 0.012 0.000 0.311 151 V C -1.244 174.866 176.094 0.026 0.000 1.208 151 V CA -0.721 61.668 62.300 0.149 0.000 1.063 151 V CB 2.098 34.011 31.823 0.149 0.000 1.098 151 V HN 0.902 nan 8.190 nan 0.000 0.452 152 N N 0.123 118.911 118.700 0.147 0.000 2.405 152 N HA 0.873 5.621 4.740 0.012 0.000 0.285 152 N C -0.894 174.644 175.510 0.046 0.000 1.262 152 N CA -0.215 52.851 53.050 0.026 0.000 0.773 152 N CB 2.093 40.639 38.487 0.098 0.000 1.490 152 N HN 1.492 nan 8.380 nan 0.000 0.486 153 A N 0.003 122.806 122.820 -0.027 0.000 2.486 153 A HA 0.490 4.818 4.320 0.012 0.000 0.300 153 A C -1.184 176.379 177.584 -0.035 0.000 1.048 153 A CA -0.708 51.344 52.037 0.024 0.000 0.696 153 A CB 0.861 19.890 19.000 0.048 0.000 1.278 153 A HN 0.724 nan 8.150 nan 0.000 0.405 154 H N 1.342 120.464 119.070 0.088 0.000 2.707 154 H HA 0.217 4.780 4.556 0.012 0.000 0.359 154 H C 1.449 176.816 175.328 0.063 0.000 1.113 154 H CA 0.999 57.110 56.048 0.105 0.000 1.422 154 H CB 1.675 31.512 29.762 0.124 0.000 1.443 154 H HN 0.632 nan 8.280 nan 0.000 0.591 155 V N 1.006 121.034 119.914 0.190 0.000 3.608 155 V HA -0.025 4.102 4.120 0.012 0.000 0.269 155 V C 2.054 178.115 176.094 -0.055 0.000 1.245 155 V CA 0.424 62.715 62.300 -0.014 0.000 1.138 155 V CB -0.459 31.272 31.823 -0.154 0.000 0.841 155 V HN 0.464 nan 8.190 nan 0.000 0.451 156 V N 2.260 122.220 119.914 0.076 0.000 2.453 156 V HA -0.113 4.015 4.120 0.012 0.000 0.252 156 V C 0.446 176.564 176.094 0.041 0.000 1.068 156 V CA 2.910 65.264 62.300 0.090 0.000 1.070 156 V CB -1.037 30.897 31.823 0.184 0.000 0.664 156 V HN 0.626 nan 8.190 nan 0.000 0.461 157 P HA 0.263 nan 4.420 nan 0.000 0.242 157 P C 0.556 177.859 177.300 0.004 0.000 1.197 157 P CA 1.187 64.303 63.100 0.027 0.000 0.765 157 P CB -0.400 31.323 31.700 0.038 0.000 0.936 158 G N -0.160 108.629 108.800 -0.017 0.000 2.712 158 G HA2 -0.160 3.808 3.960 0.012 0.000 0.683 158 G HA3 -0.160 3.808 3.960 0.012 0.000 0.683 158 G C 0.850 175.729 174.900 -0.036 0.000 1.320 158 G CA -0.124 44.961 45.100 -0.025 0.000 0.847 158 G HN 0.157 nan 8.290 nan 0.000 0.553 159 S N -0.638 115.042 115.700 -0.032 0.000 2.507 159 S HA 0.121 4.598 4.470 0.012 0.000 0.235 159 S C 2.508 177.050 174.600 -0.095 0.000 0.988 159 S CA 1.594 59.745 58.200 -0.081 0.000 0.944 159 S CB -0.210 63.000 63.200 0.016 0.000 0.762 159 S HN 2.203 nan 8.310 nan 0.000 0.526 160 G N 1.351 110.128 108.800 -0.037 0.000 2.462 160 G HA2 -0.169 3.799 3.960 0.012 0.000 0.220 160 G HA3 -0.169 3.799 3.960 0.012 0.000 0.220 160 G C 1.367 176.236 174.900 -0.053 0.000 1.121 160 G CA 0.765 45.846 45.100 -0.032 0.000 0.758 160 G HN 0.488 nan 8.290 nan 0.000 0.559 161 V N 0.376 120.259 119.914 -0.052 0.000 2.343 161 V HA -0.168 3.959 4.120 0.012 0.000 0.247 161 V C 2.937 178.979 176.094 -0.087 0.000 1.051 161 V CA 2.038 64.310 62.300 -0.046 0.000 1.036 161 V CB -0.154 31.668 31.823 -0.001 0.000 0.654 161 V HN 0.228 nan 8.190 nan 0.000 0.451 162 V N -0.122 119.709 119.914 -0.138 0.000 2.379 162 V HA -0.211 3.916 4.120 0.012 0.000 0.245 162 V C 2.453 178.475 176.094 -0.120 0.000 1.044 162 V CA 2.268 64.480 62.300 -0.147 0.000 1.036 162 V CB -0.754 30.841 31.823 -0.379 0.000 0.664 162 V HN 0.535 nan 8.190 nan 0.000 0.453 163 K N 0.575 120.900 120.400 -0.126 0.000 2.057 163 K HA -0.116 4.212 4.320 0.012 0.000 0.207 163 K C 2.290 178.836 176.600 -0.090 0.000 1.049 163 K CA 1.567 57.823 56.287 -0.052 0.000 0.931 163 K CB -0.717 31.783 32.500 0.001 0.000 0.714 163 K HN 0.537 nan 8.250 nan 0.000 0.440 164 G N 1.598 110.344 108.800 -0.090 0.000 2.421 164 G HA2 -0.234 3.733 3.960 0.012 0.000 0.216 164 G HA3 -0.234 3.733 3.960 0.012 0.000 0.216 164 G C 1.512 176.329 174.900 -0.138 0.000 1.171 164 G CA 0.633 45.675 45.100 -0.097 0.000 0.775 164 G HN 0.087 nan 8.290 nan 0.000 0.543 165 L N 0.891 122.008 121.223 -0.178 0.000 2.046 165 L HA -0.170 4.178 4.340 0.012 0.000 0.208 165 L C 3.256 179.908 176.870 -0.363 0.000 1.077 165 L CA 1.796 56.512 54.840 -0.207 0.000 0.747 165 L CB -0.519 41.416 42.059 -0.207 0.000 0.896 165 L HN 0.507 nan 8.230 nan 0.000 0.432 166 Q N -0.109 119.338 119.800 -0.589 0.000 2.224 166 Q HA -0.232 4.115 4.340 0.012 0.000 0.203 166 Q C 1.640 177.341 176.000 -0.499 0.000 0.970 166 Q CA 1.382 56.585 55.803 -0.999 0.000 0.865 166 Q CB -0.240 28.090 28.738 -0.680 0.000 0.922 166 Q HN 0.365 nan 8.270 nan 0.000 0.445 167 E N 0.285 120.316 120.200 -0.282 0.000 2.409 167 E HA -0.060 4.298 4.350 0.012 0.000 0.198 167 E C 1.395 177.885 176.600 -0.184 0.000 1.024 167 E CA 0.829 57.118 56.400 -0.185 0.000 0.861 167 E CB 0.437 30.065 29.700 -0.121 0.000 0.788 167 E HN 0.267 nan 8.360 nan 0.000 0.521 168 V N -1.611 118.178 119.914 -0.209 0.000 2.908 168 V HA 0.124 4.251 4.120 0.012 0.000 0.240 168 V C 2.015 177.930 176.094 -0.299 0.000 1.117 168 V CA 1.230 63.381 62.300 -0.249 0.000 1.133 168 V CB 0.112 31.759 31.823 -0.293 0.000 0.857 168 V HN 0.336 nan 8.190 nan 0.000 0.478 169 G N 0.031 108.684 108.800 -0.245 0.000 2.421 169 G HA2 -0.104 3.863 3.960 0.012 0.000 0.217 169 G HA3 -0.104 3.863 3.960 0.012 0.000 0.217 169 G C 1.549 176.384 174.900 -0.108 0.000 1.143 169 G CA 0.597 45.654 45.100 -0.072 0.000 0.784 169 G HN 0.396 nan 8.290 nan 0.000 0.541 170 L N 0.778 121.839 121.223 -0.270 0.000 2.017 170 L HA -0.029 4.318 4.340 0.012 0.000 0.208 170 L C 0.129 176.894 176.870 -0.175 0.000 1.073 170 L CA 1.089 55.861 54.840 -0.113 0.000 0.745 170 L CB -1.181 40.807 42.059 -0.118 0.000 0.894 170 L HN 0.150 nan 8.230 nan 0.000 0.432 171 P HA -0.162 nan 4.420 nan 0.000 0.218 171 P C 1.515 178.429 177.300 -0.644 0.000 1.148 171 P CA 1.400 64.312 63.100 -0.312 0.000 0.822 171 P CB 0.064 31.637 31.700 -0.212 0.000 0.784 172 L N -2.053 118.881 121.223 -0.482 0.000 2.629 172 L HA 0.118 4.466 4.340 0.012 0.000 0.230 172 L C 0.165 176.854 176.870 -0.300 0.000 1.151 172 L CA -0.028 54.544 54.840 -0.447 0.000 0.924 172 L CB -0.913 41.014 42.059 -0.219 0.000 1.137 172 L HN 0.202 nan 8.230 nan 0.000 0.457 173 H N -1.278 117.841 119.070 0.082 0.000 2.903 173 H HA -0.108 4.455 4.556 0.012 0.000 0.285 173 H C 0.187 175.638 175.328 0.206 0.000 1.231 173 H CA 0.174 56.295 56.048 0.122 0.000 1.135 173 H CB -1.364 28.438 29.762 0.066 0.000 1.328 173 H HN 0.288 nan 8.280 nan 0.000 0.388 174 R N 0.534 121.221 120.500 0.311 0.000 2.700 174 R HA 0.791 5.138 4.340 0.012 0.000 0.253 174 R C 1.141 177.614 176.300 0.288 0.000 1.091 174 R CA -0.098 56.191 56.100 0.314 0.000 1.104 174 R CB 1.198 31.723 30.300 0.375 0.000 1.202 174 R HN 0.302 nan 8.270 nan 0.000 0.532 175 G N -1.180 107.590 108.800 -0.051 0.000 2.569 175 G HA2 0.524 4.491 3.960 0.012 0.000 0.300 175 G HA3 0.524 4.491 3.960 0.012 0.000 0.300 175 G C -1.370 173.083 174.900 -0.745 0.000 1.269 175 G CA -0.311 44.449 45.100 -0.567 0.000 0.959 175 G HN 0.563 nan 8.290 nan 0.000 0.478 176 C N 0.489 119.143 119.300 -1.076 0.000 2.626 176 C HA 0.816 5.284 4.460 0.012 0.000 0.310 176 C C -0.608 173.997 174.990 -0.642 0.000 1.191 176 C CA -0.716 57.783 59.018 -0.864 0.000 1.517 176 C CB 0.228 27.268 27.740 -1.167 0.000 2.102 176 C HN 0.632 nan 8.230 nan 0.000 0.479 177 L N 5.333 126.251 121.223 -0.509 0.000 2.329 177 L HA 0.586 4.933 4.340 0.012 0.000 0.279 177 L C -0.465 176.208 176.870 -0.329 0.000 1.014 177 L CA -0.478 54.077 54.840 -0.474 0.000 0.814 177 L CB 1.343 43.108 42.059 -0.491 0.000 1.257 177 L HN 0.503 nan 8.230 nan 0.000 0.424 178 L N 3.946 124.974 121.223 -0.325 0.000 2.307 178 L HA 0.456 4.804 4.340 0.012 0.000 0.282 178 L C -0.198 176.698 176.870 0.044 0.000 1.051 178 L CA -0.596 54.171 54.840 -0.122 0.000 0.804 178 L CB 1.775 43.781 42.059 -0.088 0.000 1.197 178 L HN 0.494 nan 8.230 nan 0.000 0.431 179 I N 2.795 123.399 120.570 0.056 0.000 2.278 179 I HA 0.096 4.274 4.170 0.012 0.000 0.296 179 I C 1.056 177.315 176.117 0.236 0.000 1.121 179 I CA 0.174 61.542 61.300 0.112 0.000 1.267 179 I CB 1.166 39.155 38.000 -0.018 0.000 1.447 179 I HN 0.780 nan 8.210 nan 0.000 0.509 180 A N 5.458 128.408 122.820 0.217 0.000 2.044 180 A HA 0.199 4.526 4.320 0.012 0.000 0.213 180 A C 0.725 178.407 177.584 0.162 0.000 1.169 180 A CA 0.728 52.869 52.037 0.174 0.000 0.724 180 A CB 0.189 19.189 19.000 0.001 0.000 0.840 180 A HN 0.668 nan 8.150 nan 0.000 0.463 181 E N -1.535 118.739 120.200 0.124 0.000 2.408 181 E HA 0.635 4.993 4.350 0.012 0.000 0.275 181 E C -1.405 175.240 176.600 0.075 0.000 0.935 181 E CA -0.557 55.889 56.400 0.076 0.000 0.775 181 E CB 1.908 31.633 29.700 0.041 0.000 1.277 181 E HN 0.243 nan 8.360 nan 0.000 0.455 182 M N 0.784 120.407 119.600 0.038 0.000 2.591 182 M HA 0.227 4.714 4.480 0.012 0.000 0.306 182 M C 0.652 176.953 176.300 0.002 0.000 1.190 182 M CA -0.608 54.712 55.300 0.033 0.000 0.889 182 M CB 2.091 34.712 32.600 0.034 0.000 1.728 182 M HN 0.646 nan 8.290 nan 0.000 0.458 183 S N -0.925 114.771 115.700 -0.006 0.000 2.527 183 S HA 0.061 4.539 4.470 0.012 0.000 0.222 183 S C 0.562 175.121 174.600 -0.069 0.000 0.985 183 S CA -0.139 58.040 58.200 -0.035 0.000 0.921 183 S CB -0.407 62.765 63.200 -0.046 0.000 0.772 183 S HN 0.703 nan 8.310 nan 0.000 0.529 184 S N 1.425 117.089 115.700 -0.061 0.000 2.616 184 S HA 0.463 4.941 4.470 0.012 0.000 0.277 184 S C -0.086 174.474 174.600 -0.066 0.000 1.234 184 S CA -0.687 57.467 58.200 -0.076 0.000 1.028 184 S CB 0.657 63.819 63.200 -0.063 0.000 0.988 184 S HN 0.214 nan 8.310 nan 0.000 0.522 185 T N 1.965 116.478 114.554 -0.068 0.000 2.867 185 T HA 0.470 4.827 4.350 0.012 0.000 0.297 185 T C 1.426 176.094 174.700 -0.053 0.000 0.989 185 T CA 0.854 62.921 62.100 -0.056 0.000 1.159 185 T CB 0.034 68.872 68.868 -0.050 0.000 0.928 185 T HN 1.486 nan 8.240 nan 0.000 0.538 186 G N 2.739 111.508 108.800 -0.052 0.000 2.175 186 G HA2 -0.276 3.691 3.960 0.012 0.000 0.244 186 G HA3 -0.276 3.691 3.960 0.012 0.000 0.244 186 G C 0.434 175.291 174.900 -0.072 0.000 0.982 186 G CA 0.133 45.200 45.100 -0.056 0.000 0.641 186 G HN 1.010 nan 8.290 nan 0.000 0.527 187 S N -0.310 115.345 115.700 -0.075 0.000 2.593 187 S HA 0.260 4.738 4.470 0.012 0.000 0.300 187 S C 1.618 176.139 174.600 -0.132 0.000 1.267 187 S CA 0.409 58.549 58.200 -0.100 0.000 1.065 187 S CB 0.212 63.364 63.200 -0.079 0.000 0.807 187 S HN 0.572 nan 8.310 nan 0.000 0.499 188 L N 3.876 124.976 121.223 -0.205 0.000 2.607 188 L HA 0.278 4.626 4.340 0.012 0.000 0.228 188 L C 1.375 177.987 176.870 -0.430 0.000 1.123 188 L CA -0.034 54.651 54.840 -0.258 0.000 0.890 188 L CB -0.342 41.560 42.059 -0.261 0.000 1.103 188 L HN 0.750 nan 8.230 nan 0.000 0.468 189 A N 1.256 123.822 122.820 -0.424 0.000 3.056 189 A HA 0.443 4.771 4.320 0.012 0.000 0.274 189 A C 0.485 178.023 177.584 -0.076 0.000 1.661 189 A CA -0.045 51.734 52.037 -0.430 0.000 1.363 189 A CB -0.843 18.035 19.000 -0.203 0.000 1.139 189 A HN 0.323 nan 8.150 nan 0.000 0.598 190 T N -3.079 111.454 114.554 -0.036 0.000 2.865 190 T HA 0.772 5.129 4.350 0.012 0.000 0.294 190 T C 0.769 175.506 174.700 0.062 0.000 1.119 190 T CA 0.176 62.285 62.100 0.014 0.000 1.007 190 T CB 1.186 70.042 68.868 -0.020 0.000 1.225 190 T HN 2.019 nan 8.240 nan 0.000 0.515 191 G N 1.564 110.388 108.800 0.039 0.000 2.622 191 G HA2 -0.331 3.636 3.960 0.012 0.000 0.307 191 G HA3 -0.331 3.636 3.960 0.012 0.000 0.307 191 G C 0.497 175.432 174.900 0.059 0.000 1.226 191 G CA 0.877 46.000 45.100 0.038 0.000 0.997 191 G HN 0.833 nan 8.290 nan 0.000 0.551 192 D N -0.521 119.918 120.400 0.065 0.000 2.263 192 D HA -0.008 4.640 4.640 0.012 0.000 0.208 192 D C 1.803 178.152 176.300 0.082 0.000 0.971 192 D CA 1.593 55.627 54.000 0.058 0.000 0.867 192 D CB -0.170 40.659 40.800 0.048 0.000 0.929 192 D HN 0.475 nan 8.370 nan 0.000 0.492 193 Y N 1.199 121.497 120.300 -0.004 0.000 2.184 193 Y HA -0.206 4.344 4.550 0.001 0.000 0.290 193 Y C 2.293 178.194 175.900 0.001 0.000 1.129 193 Y CA 1.614 59.715 58.100 0.003 0.000 1.144 193 Y CB -0.148 38.314 38.460 0.002 0.000 0.995 193 Y HN -0.129 nan 8.280 nan 0.000 0.513 194 T N 0.694 115.392 114.554 0.239 0.000 2.746 194 T HA -0.178 4.179 4.350 0.012 0.000 0.267 194 T C 1.840 176.533 174.700 -0.011 0.000 1.039 194 T CA 1.721 63.886 62.100 0.108 0.000 1.142 194 T CB -0.254 68.646 68.868 0.054 0.000 0.866 194 T HN 0.320 nan 8.240 nan 0.000 0.444 195 R N 0.827 121.324 120.500 -0.006 0.000 2.105 195 R HA -0.016 4.332 4.340 0.012 0.000 0.239 195 R C 2.804 179.084 176.300 -0.033 0.000 1.135 195 R CA 1.291 57.376 56.100 -0.026 0.000 0.967 195 R CB -0.472 29.824 30.300 -0.006 0.000 0.861 195 R HN 0.379 nan 8.270 nan 0.000 0.442 196 A N 1.085 123.872 122.820 -0.056 0.000 1.933 196 A HA -0.126 4.202 4.320 0.012 0.000 0.218 196 A C 2.351 179.886 177.584 -0.082 0.000 1.175 196 A CA 1.669 53.656 52.037 -0.085 0.000 0.628 196 A CB -0.588 18.317 19.000 -0.158 0.000 0.814 196 A HN 0.411 nan 8.150 nan 0.000 0.444 197 A N -0.521 122.240 122.820 -0.099 0.000 1.902 197 A HA -0.018 4.309 4.320 0.012 0.000 0.217 197 A C 2.229 179.873 177.584 0.100 0.000 1.181 197 A CA 1.835 53.864 52.037 -0.012 0.000 0.623 197 A CB -0.943 18.078 19.000 0.035 0.000 0.818 197 A HN 0.400 nan 8.150 nan 0.000 0.443 198 V N 0.108 120.030 119.914 0.014 0.000 2.343 198 V HA -0.263 3.865 4.120 0.012 0.000 0.247 198 V C 2.652 178.810 176.094 0.106 0.000 1.051 198 V CA 2.294 64.616 62.300 0.036 0.000 1.036 198 V CB -0.838 30.907 31.823 -0.130 0.000 0.654 198 V HN 0.692 nan 8.190 nan 0.000 0.451 199 R N -0.401 120.139 120.500 0.065 0.000 2.091 199 R HA -0.167 4.180 4.340 0.012 0.000 0.238 199 R C 2.340 178.708 176.300 0.113 0.000 1.136 199 R CA 1.897 58.047 56.100 0.082 0.000 0.959 199 R CB -0.246 30.084 30.300 0.050 0.000 0.856 199 R HN 0.406 nan 8.270 nan 0.000 0.437 200 M N -0.103 119.556 119.600 0.099 0.000 2.117 200 M HA -0.132 4.355 4.480 0.012 0.000 0.262 200 M C 2.444 178.863 176.300 0.199 0.000 1.065 200 M CA 1.776 57.164 55.300 0.146 0.000 1.114 200 M CB -0.251 32.369 32.600 0.034 0.000 1.361 200 M HN 0.360 nan 8.290 nan 0.000 0.408 201 A N 0.429 123.295 122.820 0.076 0.000 1.877 201 A HA -0.178 4.149 4.320 0.012 0.000 0.216 201 A C 1.829 179.520 177.584 0.179 0.000 1.186 201 A CA 1.713 53.711 52.037 -0.065 0.000 0.620 201 A CB -0.703 17.966 19.000 -0.553 0.000 0.822 201 A HN 0.566 nan 8.150 nan 0.000 0.443 202 E N -0.314 120.042 120.200 0.260 0.000 2.347 202 E HA -0.116 4.241 4.350 0.012 0.000 0.196 202 E C 1.456 178.185 176.600 0.215 0.000 1.008 202 E CA 0.892 57.536 56.400 0.405 0.000 0.852 202 E CB -0.066 29.864 29.700 0.383 0.000 0.783 202 E HN 0.737 nan 8.360 nan 0.000 0.505 203 E N -0.186 120.102 120.200 0.148 0.000 2.447 203 E HA -0.016 4.342 4.350 0.012 0.000 0.195 203 E C 0.192 176.631 176.600 -0.269 0.000 1.028 203 E CA 0.382 56.766 56.400 -0.027 0.000 0.876 203 E CB 0.286 29.966 29.700 -0.032 0.000 0.885 203 E HN 0.322 nan 8.360 nan 0.000 0.500 204 H N -0.987 118.147 119.070 0.108 0.000 2.562 204 H HA 0.104 4.666 4.556 0.011 0.000 0.249 204 H C 1.135 176.555 175.328 0.153 0.000 1.195 204 H CA -0.080 56.038 56.048 0.117 0.000 0.938 204 H CB 0.526 30.351 29.762 0.106 0.000 1.891 204 H HN 0.024 nan 8.280 nan 0.000 0.595 205 S N -0.636 115.194 115.700 0.218 0.000 2.507 205 S HA -0.189 4.288 4.470 0.012 0.000 0.235 205 S C 1.740 176.471 174.600 0.218 0.000 0.988 205 S CA 1.056 59.389 58.200 0.222 0.000 0.944 205 S CB 0.201 63.481 63.200 0.133 0.000 0.762 205 S HN 0.605 nan 8.310 nan 0.000 0.526 206 E N -0.607 119.726 120.200 0.222 0.000 2.418 206 E HA -0.027 4.331 4.350 0.012 0.000 0.197 206 E C 1.139 178.019 176.600 0.466 0.000 1.026 206 E CA 0.690 57.250 56.400 0.266 0.000 0.862 206 E CB -0.001 29.800 29.700 0.169 0.000 0.799 206 E HN 0.678 nan 8.360 nan 0.000 0.518 207 F N -0.613 119.445 119.950 0.180 0.000 2.658 207 F HA 0.227 4.761 4.527 0.011 0.000 0.293 207 F C 0.008 175.737 175.800 -0.117 0.000 0.986 207 F CA -0.177 57.865 58.000 0.071 0.000 1.182 207 F CB 0.759 39.796 39.000 0.063 0.000 0.965 207 F HN -0.309 nan 8.300 nan 0.000 0.659 208 V N 3.510 123.340 119.914 -0.140 0.000 2.455 208 V HA 0.170 4.298 4.120 0.012 0.000 0.273 208 V C 1.092 177.065 176.094 -0.201 0.000 1.045 208 V CA 0.367 62.471 62.300 -0.326 0.000 0.976 208 V CB 0.874 32.570 31.823 -0.211 0.000 0.993 208 V HN 0.220 nan 8.190 nan 0.000 0.475 209 V N 2.122 121.813 119.914 -0.371 0.000 3.578 209 V HA 0.825 4.953 4.120 0.012 0.000 0.290 209 V C 0.665 176.659 176.094 -0.166 0.000 1.376 209 V CA 0.826 63.001 62.300 -0.209 0.000 1.083 209 V CB -0.218 31.398 31.823 -0.344 0.000 0.911 209 V HN 1.096 nan 8.190 nan 0.000 0.433 210 G N 0.057 108.528 108.800 -0.547 0.000 2.368 210 G HA2 0.375 4.343 3.960 0.012 0.000 0.269 210 G HA3 0.375 4.343 3.960 0.012 0.000 0.269 210 G C -1.650 172.508 174.900 -1.237 0.000 1.291 210 G CA -0.495 44.073 45.100 -0.887 0.000 0.903 210 G HN 0.225 nan 8.290 nan 0.000 0.483 211 F N -0.222 119.530 119.950 -0.331 0.000 2.588 211 F HA 0.677 5.213 4.527 0.015 0.000 0.310 211 F C 0.034 175.757 175.800 -0.129 0.000 1.082 211 F CA -1.082 56.783 58.000 -0.225 0.000 0.929 211 F CB 2.104 41.008 39.000 -0.160 0.000 1.254 211 F HN 0.203 nan 8.300 nan 0.000 0.455 212 I N 2.618 123.256 120.570 0.113 0.000 2.325 212 I HA 0.448 4.625 4.170 0.012 0.000 0.291 212 I C 0.000 176.217 176.117 0.166 0.000 1.019 212 I CA 0.011 61.384 61.300 0.122 0.000 1.302 212 I CB 0.568 38.626 38.000 0.098 0.000 1.401 212 I HN 0.730 nan 8.210 nan 0.000 0.485 213 S N 3.103 118.898 115.700 0.160 0.000 2.615 213 S HA 0.575 5.053 4.470 0.012 0.000 0.269 213 S C 0.324 174.981 174.600 0.095 0.000 1.161 213 S CA -0.298 57.977 58.200 0.125 0.000 0.817 213 S CB 1.444 64.727 63.200 0.138 0.000 1.131 213 S HN 0.643 nan 8.310 nan 0.000 0.467 214 G N 0.156 108.990 108.800 0.056 0.000 2.939 214 G HA2 0.459 4.426 3.960 0.012 0.000 0.210 214 G HA3 0.459 4.426 3.960 0.012 0.000 0.210 214 G C 0.333 175.249 174.900 0.027 0.000 1.160 214 G CA 0.504 45.630 45.100 0.043 0.000 0.770 214 G HN 1.698 nan 8.290 nan 0.000 0.543 215 S N -1.552 114.148 115.700 0.001 0.000 2.595 215 S HA 0.458 4.935 4.470 0.012 0.000 0.270 215 S C -0.758 173.737 174.600 -0.175 0.000 1.145 215 S CA -0.968 57.198 58.200 -0.057 0.000 0.825 215 S CB 1.610 64.777 63.200 -0.055 0.000 1.107 215 S HN 0.231 nan 8.310 nan 0.000 0.461 216 R N 0.609 120.918 120.500 -0.318 0.000 2.502 216 R HA 0.316 4.664 4.340 0.012 0.000 0.292 216 R C 0.956 177.018 176.300 -0.396 0.000 0.998 216 R CA 0.647 56.325 56.100 -0.703 0.000 1.056 216 R CB 0.235 30.272 30.300 -0.438 0.000 0.939 216 R HN 0.854 nan 8.270 nan 0.000 0.411 217 V N -0.092 119.631 119.914 -0.320 0.000 3.612 217 V HA 0.238 4.365 4.120 0.012 0.000 0.268 217 V C 0.313 176.330 176.094 -0.130 0.000 1.365 217 V CA 0.169 62.346 62.300 -0.205 0.000 1.044 217 V CB 0.917 32.535 31.823 -0.340 0.000 0.820 217 V HN 0.506 nan 8.190 nan 0.000 0.444 218 S N 0.181 115.949 115.700 0.113 0.000 2.503 218 S HA 0.630 5.108 4.470 0.012 0.000 0.301 218 S C 0.391 175.156 174.600 0.275 0.000 1.087 218 S CA -0.630 57.704 58.200 0.223 0.000 1.042 218 S CB 1.745 65.223 63.200 0.463 0.000 1.043 218 S HN 0.172 nan 8.310 nan 0.000 0.489 219 M N 2.689 122.409 119.600 0.199 0.000 2.561 219 M HA 0.221 4.709 4.480 0.012 0.000 0.238 219 M C 0.091 176.499 176.300 0.180 0.000 1.131 219 M CA 0.570 55.963 55.300 0.155 0.000 1.046 219 M CB -1.034 31.621 32.600 0.092 0.000 1.532 219 M HN 0.519 nan 8.290 nan 0.000 0.497 220 K N 1.829 122.382 120.400 0.254 0.000 2.276 220 K HA 0.158 4.486 4.320 0.012 0.000 0.285 220 K C -1.562 175.127 176.600 0.147 0.000 1.062 220 K CA -1.328 55.053 56.287 0.158 0.000 0.918 220 K CB 1.132 33.694 32.500 0.103 0.000 1.055 220 K HN -0.062 nan 8.250 nan 0.000 0.477 221 P HA -0.058 nan 4.420 nan 0.000 0.241 221 P C -0.015 177.318 177.300 0.055 0.000 1.191 221 P CA 0.784 63.948 63.100 0.106 0.000 0.771 221 P CB 0.437 32.185 31.700 0.080 0.000 0.929 222 E N -0.501 119.652 120.200 -0.077 0.000 2.338 222 E HA -0.004 4.353 4.350 0.012 0.000 0.197 222 E C 0.347 176.851 176.600 -0.159 0.000 1.007 222 E CA 0.529 56.828 56.400 -0.168 0.000 0.849 222 E CB -0.594 28.909 29.700 -0.328 0.000 0.774 222 E HN 0.375 nan 8.360 nan 0.000 0.506 223 F N 0.511 120.470 119.950 0.015 0.000 2.394 223 F HA 0.295 4.830 4.527 0.014 0.000 0.340 223 F C 0.336 176.061 175.800 -0.126 0.000 1.105 223 F CA -1.196 56.747 58.000 -0.095 0.000 1.124 223 F CB 0.813 39.793 39.000 -0.035 0.000 1.145 223 F HN -0.225 nan 8.300 nan 0.000 0.505 224 L N 3.390 124.619 121.223 0.009 0.000 2.395 224 L HA 0.311 4.658 4.340 0.012 0.000 0.269 224 L C -0.810 175.945 176.870 -0.191 0.000 1.133 224 L CA -0.489 54.322 54.840 -0.049 0.000 0.812 224 L CB 0.548 42.549 42.059 -0.097 0.000 1.125 224 L HN 0.562 nan 8.230 nan 0.000 0.452 225 H N 2.548 121.710 119.070 0.155 0.000 2.539 225 H HA 0.571 5.133 4.556 0.011 0.000 0.332 225 H C -1.109 174.272 175.328 0.089 0.000 1.031 225 H CA -0.497 55.647 56.048 0.161 0.000 1.206 225 H CB 1.490 31.352 29.762 0.167 0.000 1.446 225 H HN 0.245 nan 8.280 nan 0.000 0.496 226 L N 2.914 124.228 121.223 0.150 0.000 2.341 226 L HA 0.470 4.818 4.340 0.012 0.000 0.278 226 L C -0.137 176.809 176.870 0.128 0.000 1.005 226 L CA -0.234 54.667 54.840 0.101 0.000 0.818 226 L CB 2.019 44.098 42.059 0.033 0.000 1.259 226 L HN 0.643 nan 8.230 nan 0.000 0.418 227 T N 4.635 119.261 114.554 0.120 0.000 2.833 227 T HA 0.528 4.886 4.350 0.012 0.000 0.297 227 T C -2.587 172.172 174.700 0.099 0.000 1.015 227 T CA -1.033 61.133 62.100 0.111 0.000 0.963 227 T CB 1.810 70.744 68.868 0.109 0.000 0.955 227 T HN 0.299 nan 8.240 nan 0.000 0.449 228 P HA 0.491 nan 4.420 nan 0.000 0.301 228 P C 0.406 177.759 177.300 0.090 0.000 1.309 228 P CA -0.246 62.904 63.100 0.083 0.000 0.782 228 P CB 0.590 32.332 31.700 0.070 0.000 1.282 229 G N -1.785 107.081 108.800 0.109 0.000 2.289 229 G HA2 -0.082 3.885 3.960 0.012 0.000 0.280 229 G HA3 -0.082 3.885 3.960 0.012 0.000 0.280 229 G C -0.520 174.575 174.900 0.325 0.000 1.089 229 G CA -0.165 45.003 45.100 0.114 0.000 0.939 229 G HN 0.463 nan 8.290 nan 0.000 0.499 230 V N 1.203 121.339 119.914 0.370 0.000 2.531 230 V HA 0.825 4.952 4.120 0.012 0.000 0.301 230 V C 0.155 176.306 176.094 0.096 0.000 1.034 230 V CA 0.019 62.468 62.300 0.247 0.000 0.865 230 V CB 1.808 33.713 31.823 0.135 0.000 0.995 230 V HN 0.959 nan 8.190 nan 0.000 0.424 231 Q N 3.861 123.709 119.800 0.080 0.000 2.482 231 Q HA 0.569 4.917 4.340 0.012 0.000 0.286 231 Q C -0.456 175.639 176.000 0.158 0.000 1.007 231 Q CA -0.937 54.891 55.803 0.041 0.000 0.801 231 Q CB 1.950 30.407 28.738 -0.468 0.000 1.455 231 Q HN 0.390 nan 8.270 nan 0.000 0.398 232 L N -0.231 121.077 121.223 0.142 0.000 2.083 232 L HA -0.025 4.323 4.340 0.012 0.000 0.209 232 L C 0.635 177.503 176.870 -0.002 0.000 1.083 232 L CA 1.144 55.972 54.840 -0.021 0.000 0.752 232 L CB -0.194 41.761 42.059 -0.174 0.000 0.899 232 L HN 0.624 nan 8.230 nan 0.000 0.433 233 E N 0.210 120.407 120.200 -0.005 0.000 2.248 233 E HA 0.412 4.769 4.350 0.012 0.000 0.272 233 E C -0.238 176.387 176.600 0.042 0.000 1.008 233 E CA -0.327 56.077 56.400 0.007 0.000 0.856 233 E CB 1.440 31.137 29.700 -0.004 0.000 1.120 233 E HN 0.073 nan 8.360 nan 0.000 0.397 234 A N 0.971 123.823 122.820 0.054 0.000 2.483 234 A HA 0.520 4.848 4.320 0.012 0.000 0.238 234 A C 0.660 178.309 177.584 0.108 0.000 1.070 234 A CA 0.978 53.066 52.037 0.085 0.000 0.770 234 A CB 0.094 19.130 19.000 0.059 0.000 1.008 234 A HN 0.666 nan 8.150 nan 0.000 0.497 235 G N -0.739 108.161 108.800 0.167 0.000 2.352 235 G HA2 0.605 4.572 3.960 0.012 0.000 0.283 235 G HA3 0.605 4.572 3.960 0.012 0.000 0.283 235 G C -0.322 174.743 174.900 0.274 0.000 1.308 235 G CA 0.115 45.329 45.100 0.191 0.000 0.892 235 G HN 2.092 nan 8.290 nan 0.000 0.504 236 G N -1.050 107.902 108.800 0.254 0.000 2.731 236 G HA2 0.768 4.735 3.960 0.012 0.000 0.309 236 G HA3 0.768 4.735 3.960 0.012 0.000 0.309 236 G C -1.433 173.556 174.900 0.150 0.000 1.273 236 G CA 0.905 46.052 45.100 0.078 0.000 0.798 236 G HN 1.351 nan 8.290 nan 0.000 0.509 237 D N -2.284 118.125 120.400 0.016 0.000 2.689 237 D HA 0.306 4.953 4.640 0.012 0.000 0.255 237 D C 0.521 176.829 176.300 0.014 0.000 1.113 237 D CA -0.565 53.468 54.000 0.055 0.000 1.115 237 D CB 0.489 41.327 40.800 0.062 0.000 1.334 237 D HN 0.319 nan 8.370 nan 0.000 0.621 238 N N -0.906 117.802 118.700 0.014 0.000 2.383 238 N HA 0.066 4.813 4.740 0.012 0.000 0.192 238 N C 0.216 175.720 175.510 -0.011 0.000 1.141 238 N CA 0.145 53.197 53.050 0.002 0.000 0.851 238 N CB -0.096 38.395 38.487 0.007 0.000 0.976 238 N HN 0.422 nan 8.380 nan 0.000 0.465 239 L N -0.685 120.525 121.223 -0.021 0.000 3.193 239 L HA 0.462 4.810 4.340 0.012 0.000 0.305 239 L C 0.758 177.600 176.870 -0.047 0.000 1.299 239 L CA -0.266 54.556 54.840 -0.030 0.000 0.904 239 L CB 0.490 42.533 42.059 -0.028 0.000 1.331 239 L HN 0.257 nan 8.230 nan 0.000 0.588 240 G N -0.104 108.663 108.800 -0.054 0.000 2.176 240 G HA2 -0.337 3.630 3.960 0.012 0.000 0.253 240 G HA3 -0.337 3.630 3.960 0.012 0.000 0.253 240 G C 0.270 175.105 174.900 -0.109 0.000 0.979 240 G CA 0.214 45.272 45.100 -0.069 0.000 0.641 240 G HN 0.425 nan 8.290 nan 0.000 0.530 241 Q N 0.956 120.668 119.800 -0.146 0.000 2.364 241 Q HA 0.577 4.924 4.340 0.012 0.000 0.267 241 Q C 0.236 176.019 176.000 -0.361 0.000 0.999 241 Q CA 0.651 56.288 55.803 -0.276 0.000 0.886 241 Q CB 0.316 28.844 28.738 -0.349 0.000 1.243 241 Q HN 0.586 nan 8.270 nan 0.000 0.415 242 Q N 2.742 122.299 119.800 -0.405 0.000 2.356 242 Q HA 0.388 4.735 4.340 0.012 0.000 0.270 242 Q C -1.342 174.430 176.000 -0.379 0.000 1.058 242 Q CA -0.580 55.033 55.803 -0.315 0.000 0.802 242 Q CB 1.852 30.509 28.738 -0.136 0.000 1.303 242 Q HN 0.641 nan 8.270 nan 0.000 0.444 243 Y N 0.821 121.135 120.300 0.022 0.000 2.387 243 Y HA 0.425 4.983 4.550 0.014 0.000 0.336 243 Y C 0.331 176.253 175.900 0.037 0.000 1.067 243 Y CA -0.682 57.438 58.100 0.033 0.000 1.114 243 Y CB 1.544 40.029 38.460 0.041 0.000 1.208 243 Y HN 0.510 nan 8.280 nan 0.000 0.458 244 N N 0.210 119.049 118.700 0.232 0.000 2.380 244 N HA 0.322 5.070 4.740 0.012 0.000 0.290 244 N C -1.129 174.475 175.510 0.158 0.000 1.236 244 N CA -0.597 52.545 53.050 0.153 0.000 0.780 244 N CB 2.107 40.655 38.487 0.102 0.000 1.438 244 N HN 0.644 nan 8.380 nan 0.000 0.491 245 S N -0.026 115.745 115.700 0.118 0.000 2.617 245 S HA 0.326 4.804 4.470 0.012 0.000 0.269 245 S C -1.854 172.821 174.600 0.124 0.000 1.292 245 S CA -0.862 57.407 58.200 0.115 0.000 1.010 245 S CB 1.721 64.965 63.200 0.072 0.000 0.944 245 S HN 0.265 nan 8.310 nan 0.000 0.536 246 P HA -0.145 nan 4.420 nan 0.000 0.216 246 P C 1.663 179.028 177.300 0.108 0.000 1.150 246 P CA 1.250 64.439 63.100 0.149 0.000 0.837 246 P CB 0.017 31.822 31.700 0.175 0.000 0.786 247 Q N -0.225 119.622 119.800 0.078 0.000 2.084 247 Q HA -0.247 4.100 4.340 0.012 0.000 0.202 247 Q C 2.201 178.232 176.000 0.051 0.000 0.978 247 Q CA 1.594 57.431 55.803 0.057 0.000 0.844 247 Q CB -0.289 28.471 28.738 0.036 0.000 0.898 247 Q HN 0.050 nan 8.270 nan 0.000 0.426 248 E N -0.351 119.881 120.200 0.054 0.000 2.051 248 E HA -0.154 4.204 4.350 0.012 0.000 0.192 248 E C 1.801 178.431 176.600 0.051 0.000 0.991 248 E CA 1.669 58.097 56.400 0.047 0.000 0.799 248 E CB -0.285 29.446 29.700 0.050 0.000 0.748 248 E HN 0.237 nan 8.360 nan 0.000 0.449 249 V N 0.564 120.520 119.914 0.071 0.000 2.323 249 V HA -0.169 3.958 4.120 0.012 0.000 0.244 249 V C 2.242 178.381 176.094 0.075 0.000 1.041 249 V CA 1.406 63.750 62.300 0.074 0.000 1.025 249 V CB -0.324 31.557 31.823 0.096 0.000 0.656 249 V HN 0.324 nan 8.190 nan 0.000 0.451 250 I N 0.475 121.101 120.570 0.093 0.000 2.339 250 I HA 0.017 4.195 4.170 0.012 0.000 0.245 250 I C 2.508 178.668 176.117 0.072 0.000 1.096 250 I CA 1.815 63.181 61.300 0.109 0.000 1.408 250 I CB -1.828 36.261 38.000 0.148 0.000 1.092 250 I HN 0.345 nan 8.210 nan 0.000 0.423 251 G N 1.193 110.024 108.800 0.050 0.000 2.425 251 G HA2 -0.160 3.808 3.960 0.012 0.000 0.213 251 G HA3 -0.160 3.808 3.960 0.012 0.000 0.213 251 G C 1.769 176.673 174.900 0.006 0.000 1.201 251 G CA 0.269 45.380 45.100 0.018 0.000 0.799 251 G HN 0.297 nan 8.290 nan 0.000 0.534 252 K N -0.096 120.310 120.400 0.011 0.000 2.137 252 K HA 0.128 4.455 4.320 0.012 0.000 0.202 252 K C 2.468 179.066 176.600 -0.003 0.000 1.052 252 K CA 0.409 56.697 56.287 0.002 0.000 0.961 252 K CB 0.084 32.587 32.500 0.006 0.000 0.741 252 K HN 0.091 nan 8.250 nan 0.000 0.452 253 R N -0.358 120.144 120.500 0.004 0.000 2.312 253 R HA 0.088 4.435 4.340 0.012 0.000 0.205 253 R C 0.697 176.979 176.300 -0.031 0.000 0.904 253 R CA 0.530 56.623 56.100 -0.011 0.000 1.052 253 R CB 0.756 31.056 30.300 0.000 0.000 1.014 253 R HN 0.337 nan 8.270 nan 0.000 0.503 254 G N 1.117 109.911 108.800 -0.010 0.000 2.143 254 G HA2 -0.279 3.688 3.960 0.012 0.000 0.248 254 G HA3 -0.279 3.688 3.960 0.012 0.000 0.248 254 G C 0.103 174.999 174.900 -0.006 0.000 0.991 254 G CA 0.303 45.394 45.100 -0.014 0.000 0.689 254 G HN 0.296 nan 8.290 nan 0.000 0.522 255 S N -0.426 115.295 115.700 0.035 0.000 2.624 255 S HA 0.445 4.923 4.470 0.012 0.000 0.263 255 S C 1.042 175.762 174.600 0.201 0.000 1.287 255 S CA 0.006 58.270 58.200 0.106 0.000 0.990 255 S CB 0.922 64.191 63.200 0.115 0.000 0.950 255 S HN 0.273 nan 8.310 nan 0.000 0.561 256 D N 0.037 120.592 120.400 0.259 0.000 2.338 256 D HA 0.286 4.934 4.640 0.012 0.000 0.224 256 D C 0.119 176.526 176.300 0.177 0.000 0.967 256 D CA 0.825 55.002 54.000 0.294 0.000 0.896 256 D CB 0.341 41.300 40.800 0.266 0.000 1.028 256 D HN 0.300 nan 8.370 nan 0.000 0.493 257 I N 1.661 122.300 120.570 0.115 0.000 2.582 257 I HA 0.267 4.444 4.170 0.012 0.000 0.292 257 I C -0.410 175.764 176.117 0.096 0.000 1.066 257 I CA -1.021 60.317 61.300 0.064 0.000 1.053 257 I CB 2.793 40.794 38.000 0.001 0.000 1.241 257 I HN -0.169 nan 8.210 nan 0.000 0.421 258 I N 4.047 124.676 120.570 0.098 0.000 2.428 258 I HA 0.574 4.751 4.170 0.012 0.000 0.296 258 I C -0.795 175.351 176.117 0.050 0.000 0.985 258 I CA -0.458 60.897 61.300 0.091 0.000 1.260 258 I CB 1.344 39.414 38.000 0.116 0.000 1.389 258 I HN 0.377 nan 8.210 nan 0.000 0.484 259 I N 6.195 126.789 120.570 0.041 0.000 2.362 259 I HA 0.448 4.625 4.170 0.012 0.000 0.289 259 I C -0.733 175.357 176.117 -0.046 0.000 0.994 259 I CA -0.787 60.517 61.300 0.008 0.000 1.158 259 I CB 1.855 39.884 38.000 0.048 0.000 1.315 259 I HN 0.379 nan 8.210 nan 0.000 0.451 260 V N 5.622 125.458 119.914 -0.130 0.000 2.525 260 V HA 0.537 4.665 4.120 0.012 0.000 0.299 260 V C 0.502 176.473 176.094 -0.204 0.000 1.034 260 V CA -0.340 61.811 62.300 -0.248 0.000 0.863 260 V CB 1.375 32.850 31.823 -0.581 0.000 0.999 260 V HN 0.941 nan 8.190 nan 0.000 0.423 261 G N 3.180 111.897 108.800 -0.139 0.000 2.529 261 G HA2 0.106 4.073 3.960 0.012 0.000 0.220 261 G HA3 0.106 4.073 3.960 0.012 0.000 0.220 261 G C 1.086 175.925 174.900 -0.102 0.000 1.976 261 G CA -0.119 44.923 45.100 -0.095 0.000 0.789 261 G HN 0.544 nan 8.290 nan 0.000 0.695 262 R N 0.358 120.824 120.500 -0.056 0.000 2.127 262 R HA -0.048 4.299 4.340 0.012 0.000 0.238 262 R C 2.658 178.906 176.300 -0.087 0.000 1.134 262 R CA 1.137 57.208 56.100 -0.048 0.000 0.975 262 R CB -0.530 29.770 30.300 -0.000 0.000 0.865 262 R HN 0.399 nan 8.270 nan 0.000 0.447 263 G N 0.730 109.430 108.800 -0.166 0.000 2.475 263 G HA2 -0.239 3.728 3.960 0.012 0.000 0.220 263 G HA3 -0.239 3.728 3.960 0.012 0.000 0.220 263 G C 1.348 176.235 174.900 -0.021 0.000 1.125 263 G CA 0.853 45.878 45.100 -0.125 0.000 0.755 263 G HN 0.222 nan 8.290 nan 0.000 0.565 264 I N 0.155 120.650 120.570 -0.125 0.000 2.512 264 I HA 0.062 4.240 4.170 0.012 0.000 0.247 264 I C 2.325 178.424 176.117 -0.030 0.000 1.094 264 I CA 0.019 61.294 61.300 -0.042 0.000 1.427 264 I CB -0.029 37.914 38.000 -0.096 0.000 1.149 264 I HN -0.024 nan 8.210 nan 0.000 0.438 265 I N 0.578 121.117 120.570 -0.052 0.000 2.286 265 I HA -0.196 3.981 4.170 0.012 0.000 0.248 265 I C 2.404 178.509 176.117 -0.021 0.000 1.115 265 I CA 1.512 62.790 61.300 -0.038 0.000 1.392 265 I CB -1.330 36.645 38.000 -0.041 0.000 1.065 265 I HN 0.122 nan 8.210 nan 0.000 0.418 266 S N 0.595 116.285 115.700 -0.018 0.000 2.522 266 S HA 0.199 4.677 4.470 0.012 0.000 0.227 266 S C 1.206 175.805 174.600 -0.002 0.000 0.986 266 S CA 0.183 58.378 58.200 -0.009 0.000 0.929 266 S CB -0.214 62.981 63.200 -0.008 0.000 0.769 266 S HN 0.461 nan 8.310 nan 0.000 0.529 267 A N 1.139 123.961 122.820 0.004 0.000 2.466 267 A HA 0.626 4.954 4.320 0.012 0.000 0.238 267 A C 1.569 179.156 177.584 0.005 0.000 1.074 267 A CA 0.299 52.343 52.037 0.012 0.000 0.774 267 A CB -0.040 18.978 19.000 0.030 0.000 1.015 267 A HN 0.336 nan 8.150 nan 0.000 0.498 268 A N 0.887 123.710 122.820 0.004 0.000 1.877 268 A HA -0.042 4.285 4.320 0.012 0.000 0.216 268 A C 1.014 178.598 177.584 0.000 0.000 1.186 268 A CA 1.962 53.999 52.037 0.001 0.000 0.620 268 A CB -0.255 18.745 19.000 -0.000 0.000 0.822 268 A HN 0.800 nan 8.150 nan 0.000 0.443 269 D N -1.625 118.777 120.400 0.003 0.000 2.472 269 D HA 0.455 5.102 4.640 0.012 0.000 0.234 269 D C 0.820 177.123 176.300 0.006 0.000 1.088 269 D CA -0.445 53.556 54.000 0.002 0.000 0.882 269 D CB 0.798 41.599 40.800 0.001 0.000 1.037 269 D HN 0.019 nan 8.370 nan 0.000 0.520 270 R N 2.152 122.652 120.500 -0.000 0.000 2.115 270 R HA 0.022 4.370 4.340 0.012 0.000 0.226 270 R C 1.755 178.055 176.300 -0.001 0.000 1.100 270 R CA 0.475 56.574 56.100 -0.001 0.000 0.980 270 R CB -0.245 30.045 30.300 -0.018 0.000 0.875 270 R HN 0.389 nan 8.270 nan 0.000 0.445 271 L N 0.673 121.892 121.223 -0.007 0.000 2.005 271 L HA -0.129 4.218 4.340 0.012 0.000 0.207 271 L C 2.099 178.970 176.870 0.003 0.000 1.072 271 L CA 1.886 56.720 54.840 -0.010 0.000 0.744 271 L CB -0.490 41.561 42.059 -0.013 0.000 0.895 271 L HN 0.090 nan 8.230 nan 0.000 0.433 272 E N -0.200 120.003 120.200 0.005 0.000 2.077 272 E HA -0.196 4.162 4.350 0.012 0.000 0.193 272 E C 2.064 178.676 176.600 0.020 0.000 0.989 272 E CA 1.583 57.986 56.400 0.006 0.000 0.800 272 E CB -0.370 29.330 29.700 -0.000 0.000 0.746 272 E HN 0.521 nan 8.360 nan 0.000 0.452 273 A N 0.809 123.654 122.820 0.042 0.000 1.902 273 A HA -0.043 4.284 4.320 0.012 0.000 0.217 273 A C 2.475 180.173 177.584 0.190 0.000 1.181 273 A CA 2.179 54.279 52.037 0.105 0.000 0.623 273 A CB -1.110 17.970 19.000 0.134 0.000 0.818 273 A HN 0.397 nan 8.150 nan 0.000 0.443 274 A N -0.528 122.362 122.820 0.117 0.000 1.908 274 A HA -0.171 4.157 4.320 0.012 0.000 0.218 274 A C 1.968 179.614 177.584 0.102 0.000 1.181 274 A CA 1.751 53.852 52.037 0.107 0.000 0.627 274 A CB -0.430 18.578 19.000 0.013 0.000 0.818 274 A HN 0.474 nan 8.150 nan 0.000 0.445 275 E N -0.571 119.661 120.200 0.053 0.000 2.072 275 E HA -0.152 4.206 4.350 0.012 0.000 0.191 275 E C 2.121 178.742 176.600 0.035 0.000 0.985 275 E CA 1.025 57.445 56.400 0.034 0.000 0.801 275 E CB -0.380 29.327 29.700 0.011 0.000 0.750 275 E HN 0.533 nan 8.360 nan 0.000 0.452 276 M N -0.328 119.275 119.600 0.004 0.000 2.080 276 M HA -0.184 4.304 4.480 0.012 0.000 0.260 276 M C 2.204 178.442 176.300 -0.102 0.000 1.068 276 M CA 1.460 56.712 55.300 -0.081 0.000 1.109 276 M CB -1.122 31.368 32.600 -0.183 0.000 1.342 276 M HN 0.164 nan 8.290 nan 0.000 0.405 277 Y N -0.364 119.948 120.300 0.020 0.000 2.220 277 Y HA -0.139 4.419 4.550 0.012 0.000 0.291 277 Y C 2.743 178.683 175.900 0.067 0.000 1.129 277 Y CA 1.465 59.585 58.100 0.034 0.000 1.161 277 Y CB -0.449 38.020 38.460 0.015 0.000 0.997 277 Y HN 0.218 nan 8.280 nan 0.000 0.522 278 R N 0.985 121.607 120.500 0.203 0.000 2.073 278 R HA -0.187 4.161 4.340 0.012 0.000 0.234 278 R C 1.915 178.340 176.300 0.207 0.000 1.134 278 R CA 1.806 58.008 56.100 0.171 0.000 0.952 278 R CB -0.120 30.232 30.300 0.086 0.000 0.850 278 R HN 0.267 nan 8.270 nan 0.000 0.433 279 K N -0.194 120.294 120.400 0.147 0.000 2.097 279 K HA -0.057 4.271 4.320 0.012 0.000 0.205 279 K C 2.098 178.810 176.600 0.186 0.000 1.050 279 K CA 1.214 57.602 56.287 0.169 0.000 0.938 279 K CB -0.087 32.469 32.500 0.093 0.000 0.718 279 K HN 0.221 nan 8.250 nan 0.000 0.442 280 A N 1.597 124.490 122.820 0.123 0.000 1.858 280 A HA -0.123 4.204 4.320 0.012 0.000 0.216 280 A C 2.390 180.074 177.584 0.166 0.000 1.190 280 A CA 1.912 54.010 52.037 0.102 0.000 0.617 280 A CB -0.770 18.245 19.000 0.025 0.000 0.827 280 A HN 0.322 nan 8.150 nan 0.000 0.443 281 A N -1.741 121.213 122.820 0.223 0.000 1.930 281 A HA -0.151 4.177 4.320 0.012 0.000 0.217 281 A C 2.112 179.891 177.584 0.325 0.000 1.175 281 A CA 1.277 53.467 52.037 0.254 0.000 0.627 281 A CB -0.773 18.385 19.000 0.263 0.000 0.815 281 A HN 0.849 nan 8.150 nan 0.000 0.443 282 W N 0.749 122.163 121.300 0.190 0.000 2.407 282 W HA -0.132 4.535 4.660 0.013 0.000 0.305 282 W C 1.906 178.577 176.519 0.254 0.000 1.196 282 W CA 1.953 59.456 57.345 0.264 0.000 1.311 282 W CB -0.077 29.504 29.460 0.202 0.000 1.135 282 W HN 0.485 nan 8.180 nan 0.000 0.514 283 E N 1.037 121.372 120.200 0.226 0.000 2.077 283 E HA -0.164 4.194 4.350 0.012 0.000 0.193 283 E C 2.176 178.766 176.600 -0.016 0.000 0.989 283 E CA 2.325 58.769 56.400 0.073 0.000 0.800 283 E CB -0.737 29.023 29.700 0.099 0.000 0.746 283 E HN 0.123 nan 8.360 nan 0.000 0.452 284 A N -0.156 122.689 122.820 0.042 0.000 1.908 284 A HA -0.197 4.131 4.320 0.012 0.000 0.218 284 A C 2.264 179.834 177.584 -0.023 0.000 1.181 284 A CA 1.706 53.756 52.037 0.021 0.000 0.627 284 A CB -1.119 17.923 19.000 0.071 0.000 0.818 284 A HN 0.579 nan 8.150 nan 0.000 0.445 285 Y N 0.516 120.719 120.300 -0.161 0.000 2.145 285 Y HA -0.158 4.399 4.550 0.012 0.000 0.286 285 Y C 1.872 177.538 175.900 -0.389 0.000 1.145 285 Y CA 1.794 59.720 58.100 -0.291 0.000 1.148 285 Y CB -0.479 37.752 38.460 -0.381 0.000 0.981 285 Y HN 0.190 nan 8.280 nan 0.000 0.507 286 L N -0.453 120.297 121.223 -0.787 0.000 2.042 286 L HA -0.244 4.104 4.340 0.012 0.000 0.210 286 L C 2.512 179.107 176.870 -0.459 0.000 1.076 286 L CA 1.710 56.089 54.840 -0.769 0.000 0.749 286 L CB -0.703 41.084 42.059 -0.453 0.000 0.893 286 L HN 0.222 nan 8.230 nan 0.000 0.432 287 S N -0.771 114.757 115.700 -0.288 0.000 2.387 287 S HA -0.159 4.318 4.470 0.012 0.000 0.226 287 S C 2.008 176.500 174.600 -0.181 0.000 1.026 287 S CA 0.935 59.026 58.200 -0.182 0.000 0.972 287 S CB -0.229 62.907 63.200 -0.107 0.000 0.814 287 S HN 0.359 nan 8.310 nan 0.000 0.477 288 R N 0.687 121.066 120.500 -0.201 0.000 2.115 288 R HA -0.005 4.343 4.340 0.012 0.000 0.230 288 R C 2.116 178.291 176.300 -0.208 0.000 1.111 288 R CA 0.951 56.953 56.100 -0.163 0.000 0.976 288 R CB -0.302 29.925 30.300 -0.121 0.000 0.870 288 R HN 0.304 nan 8.270 nan 0.000 0.445 289 L N 0.319 121.336 121.223 -0.342 0.000 2.217 289 L HA 0.173 4.520 4.340 0.012 0.000 0.211 289 L C 0.805 177.531 176.870 -0.239 0.000 1.107 289 L CA 1.679 56.306 54.840 -0.356 0.000 0.783 289 L CB -0.319 41.361 42.059 -0.632 0.000 0.919 289 L HN 0.495 nan 8.230 nan 0.000 0.442 290 G N 0.000 108.672 108.800 -0.214 0.000 5.446 290 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 290 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 290 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925