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 2i7h_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXTTYTSIAN VIKERRSVRT FTDKAVEKDL LIELLNDATW APNHKHREPW DATA SEQUENCE NCKLYIGEGR KKLVDAVLNS FTEEERAKRG KILSDRFLST PAQIVVYXNE DATA SEQUENCE DPRQIQRDED YAATCAFXQN FQLLAWERGL GCVWKSGGLN YNPLFIEGIG DATA SEQUENCE LTRGQRIVGI LHIGYFDKAP EGKARTPITE KXEIIEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.012 0.000 1.274 0 A CA 0.000 52.039 52.037 0.004 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 T N 1.691 116.130 114.554 -0.192 0.000 2.875 3 T HA 0.637 4.987 4.350 0.000 0.000 0.284 3 T C -0.749 173.762 174.700 -0.316 0.000 0.995 3 T CA -0.556 61.472 62.100 -0.120 0.000 1.060 3 T CB 0.843 69.677 68.868 -0.057 0.000 0.967 3 T HN 0.601 nan 8.240 nan 0.000 0.476 4 Y N 1.034 121.336 120.300 0.003 0.000 2.635 4 Y HA 0.319 4.869 4.550 0.000 0.000 0.373 4 Y C 0.729 176.634 175.900 0.008 0.000 1.000 4 Y CA -0.894 57.208 58.100 0.003 0.000 1.219 4 Y CB 0.241 38.701 38.460 0.001 0.000 1.294 4 Y HN 0.692 nan 8.280 nan 0.000 0.612 5 T N 0.410 115.002 114.554 0.064 0.000 2.761 5 T HA 0.053 4.403 4.350 0.000 0.000 0.296 5 T C 0.522 175.256 174.700 0.055 0.000 0.934 5 T CA -0.272 61.863 62.100 0.059 0.000 1.091 5 T CB 0.847 69.738 68.868 0.040 0.000 0.896 5 T HN 0.404 nan 8.240 nan 0.000 0.515 6 S N 2.710 118.445 115.700 0.059 0.000 2.784 6 S HA -0.029 4.441 4.470 0.000 0.000 0.322 6 S C 1.603 176.225 174.600 0.037 0.000 1.234 6 S CA -0.389 57.838 58.200 0.045 0.000 1.064 6 S CB -0.367 62.857 63.200 0.040 0.000 0.787 6 S HN 0.692 nan 8.310 nan 0.000 0.506 7 I N 5.479 126.066 120.570 0.028 0.000 2.315 7 I HA -0.258 3.912 4.170 0.000 0.000 0.251 7 I C 2.206 178.332 176.117 0.014 0.000 1.125 7 I CA 1.790 63.103 61.300 0.021 0.000 1.392 7 I CB -0.412 37.596 38.000 0.014 0.000 1.065 7 I HN 0.860 nan 8.210 nan 0.000 0.424 8 A N 0.675 123.503 122.820 0.014 0.000 1.892 8 A HA -0.373 3.947 4.320 0.000 0.000 0.218 8 A C 2.047 179.633 177.584 0.004 0.000 1.188 8 A CA 2.547 54.588 52.037 0.006 0.000 0.631 8 A CB -1.305 17.701 19.000 0.010 0.000 0.822 8 A HN 0.707 nan 8.150 nan 0.000 0.447 9 N N -0.613 118.099 118.700 0.021 0.000 2.069 9 N HA -0.149 4.591 4.740 0.000 0.000 0.191 9 N C 1.506 177.035 175.510 0.032 0.000 1.031 9 N CA 1.824 54.894 53.050 0.033 0.000 0.852 9 N CB -0.200 38.320 38.487 0.055 0.000 1.018 9 N HN 0.190 nan 8.380 nan 0.000 0.423 10 V N 0.920 120.860 119.914 0.042 0.000 2.358 10 V HA -0.186 3.934 4.120 0.000 0.000 0.246 10 V C 2.252 178.287 176.094 -0.098 0.000 1.047 10 V CA 1.407 63.733 62.300 0.043 0.000 1.035 10 V CB -0.491 31.388 31.823 0.093 0.000 0.658 10 V HN 0.380 nan 8.190 nan 0.000 0.452 11 I N -0.376 120.151 120.570 -0.071 0.000 2.208 11 I HA -0.266 3.904 4.170 0.000 0.000 0.245 11 I C 2.465 178.496 176.117 -0.143 0.000 1.097 11 I CA 1.730 62.971 61.300 -0.098 0.000 1.363 11 I CB -0.279 37.693 38.000 -0.048 0.000 1.051 11 I HN 0.270 nan 8.210 nan 0.000 0.413 12 K N 0.024 120.357 120.400 -0.112 0.000 2.314 12 K HA -0.024 4.296 4.320 0.000 0.000 0.198 12 K C 1.714 178.222 176.600 -0.153 0.000 1.045 12 K CA 0.672 56.895 56.287 -0.107 0.000 0.988 12 K CB 0.139 32.607 32.500 -0.054 0.000 0.783 12 K HN 0.369 nan 8.250 nan 0.000 0.484 13 E N 0.753 120.838 120.200 -0.192 0.000 2.276 13 E HA -0.019 4.331 4.350 0.000 0.000 0.193 13 E C 0.590 176.772 176.600 -0.697 0.000 0.983 13 E CA -0.174 56.103 56.400 -0.205 0.000 0.861 13 E CB 0.285 30.023 29.700 0.064 0.000 0.817 13 E HN 0.104 nan 8.360 nan 0.000 0.485 14 R N 2.175 122.014 120.500 -1.101 0.000 2.537 14 R HA -0.029 4.311 4.340 0.000 0.000 0.281 14 R C -0.514 175.141 176.300 -1.075 0.000 0.988 14 R CA 0.559 55.607 56.100 -1.755 0.000 1.077 14 R CB 0.359 30.117 30.300 -0.903 0.000 0.932 14 R HN -0.114 nan 8.270 nan 0.000 0.409 15 R N 2.272 122.067 120.500 -1.175 0.000 2.740 15 R HA 0.216 4.556 4.340 0.000 0.000 0.282 15 R C -0.623 175.548 176.300 -0.216 0.000 0.969 15 R CA -0.907 54.924 56.100 -0.448 0.000 0.918 15 R CB 2.099 32.254 30.300 -0.242 0.000 1.175 15 R HN 0.601 nan 8.270 nan 0.000 0.464 16 S N 1.114 116.742 115.700 -0.120 0.000 2.509 16 S HA 0.135 4.605 4.470 0.000 0.000 0.287 16 S C 0.133 174.692 174.600 -0.069 0.000 1.248 16 S CA -0.247 57.931 58.200 -0.035 0.000 1.089 16 S CB 0.170 63.356 63.200 -0.024 0.000 0.900 16 S HN 0.207 nan 8.310 nan 0.000 0.496 17 V N 5.473 125.362 119.914 -0.042 0.000 2.513 17 V HA 0.461 4.582 4.120 0.000 0.000 0.299 17 V C 0.741 176.704 176.094 -0.218 0.000 1.035 17 V CA -0.672 61.514 62.300 -0.190 0.000 0.889 17 V CB 1.818 33.449 31.823 -0.321 0.000 0.988 17 V HN 0.858 nan 8.190 nan 0.000 0.440 18 R N 1.134 121.366 120.500 -0.446 0.000 2.517 18 R HA 0.255 4.595 4.340 0.000 0.000 0.265 18 R C -0.191 175.686 176.300 -0.703 0.000 0.921 18 R CA 0.068 55.923 56.100 -0.407 0.000 1.054 18 R CB 1.188 31.376 30.300 -0.188 0.000 1.340 18 R HN 0.688 nan 8.270 nan 0.000 0.551 19 T N 0.945 114.955 114.554 -0.906 0.000 2.848 19 T HA 0.531 4.881 4.350 0.000 0.000 0.285 19 T C -0.996 173.260 174.700 -0.740 0.000 0.995 19 T CA -0.371 61.344 62.100 -0.642 0.000 0.970 19 T CB 1.302 70.023 68.868 -0.246 0.000 0.976 19 T HN -0.122 nan 8.240 nan 0.000 0.441 20 F N 1.006 121.023 119.950 0.113 0.000 2.598 20 F HA 0.649 5.176 4.527 0.000 0.000 0.327 20 F C 1.171 177.051 175.800 0.134 0.000 1.057 20 F CA -1.159 56.931 58.000 0.150 0.000 0.957 20 F CB 1.472 40.551 39.000 0.131 0.000 1.278 20 F HN 0.520 nan 8.300 nan 0.000 0.484 21 T N -3.072 111.691 114.554 0.347 0.000 2.847 21 T HA 0.179 4.529 4.350 0.000 0.000 0.279 21 T C 0.473 175.295 174.700 0.202 0.000 0.984 21 T CA -0.602 61.626 62.100 0.214 0.000 0.988 21 T CB 1.024 69.983 68.868 0.153 0.000 1.040 21 T HN 0.662 nan 8.240 nan 0.000 0.528 22 D N -1.138 119.341 120.400 0.131 0.000 2.349 22 D HA -0.008 4.632 4.640 0.000 0.000 0.224 22 D C 0.543 176.897 176.300 0.091 0.000 1.029 22 D CA -0.148 53.916 54.000 0.107 0.000 0.879 22 D CB -0.206 40.640 40.800 0.076 0.000 0.906 22 D HN 0.635 nan 8.370 nan 0.000 0.528 23 K N 0.985 121.442 120.400 0.095 0.000 2.489 23 K HA 0.196 4.516 4.320 0.000 0.000 0.278 23 K C -0.145 176.537 176.600 0.136 0.000 1.000 23 K CA -0.331 55.990 56.287 0.056 0.000 1.012 23 K CB 0.569 33.035 32.500 -0.056 0.000 0.903 23 K HN 0.036 nan 8.250 nan 0.000 0.485 24 A N 3.850 126.719 122.820 0.081 0.000 2.492 24 A HA 0.179 4.500 4.320 0.000 0.000 0.254 24 A C -0.327 177.381 177.584 0.206 0.000 1.091 24 A CA -0.449 51.650 52.037 0.103 0.000 0.768 24 A CB 0.418 19.449 19.000 0.050 0.000 1.028 24 A HN 0.624 nan 8.150 nan 0.000 0.498 25 V N 3.992 124.011 119.914 0.175 0.000 2.394 25 V HA 0.503 4.623 4.120 0.000 0.000 0.282 25 V C 0.168 176.311 176.094 0.081 0.000 1.031 25 V CA -0.589 61.810 62.300 0.165 0.000 0.881 25 V CB 1.268 33.085 31.823 -0.010 0.000 0.982 25 V HN 0.970 nan 8.190 nan 0.000 0.451 26 E N 5.379 125.632 120.200 0.088 0.000 2.259 26 E HA 0.194 4.544 4.350 0.000 0.000 0.281 26 E C 0.442 177.061 176.600 0.032 0.000 1.037 26 E CA -0.599 55.832 56.400 0.051 0.000 0.854 26 E CB 1.528 31.258 29.700 0.050 0.000 1.051 26 E HN 0.782 nan 8.360 nan 0.000 0.409 27 K N 3.083 123.494 120.400 0.019 0.000 2.077 27 K HA -0.269 4.051 4.320 0.000 0.000 0.213 27 K C 0.797 177.407 176.600 0.017 0.000 1.051 27 K CA 2.455 58.748 56.287 0.010 0.000 0.929 27 K CB -0.027 32.474 32.500 0.002 0.000 0.715 27 K HN 0.550 nan 8.250 nan 0.000 0.451 28 D N 0.690 121.102 120.400 0.020 0.000 2.144 28 D HA -0.137 4.503 4.640 0.000 0.000 0.200 28 D C 1.820 178.139 176.300 0.031 0.000 0.978 28 D CA 0.466 54.480 54.000 0.023 0.000 0.833 28 D CB -0.104 40.708 40.800 0.020 0.000 0.961 28 D HN 0.198 nan 8.370 nan 0.000 0.470 29 L N 0.083 121.326 121.223 0.034 0.000 2.017 29 L HA -0.182 4.158 4.340 0.000 0.000 0.208 29 L C 1.977 178.877 176.870 0.049 0.000 1.073 29 L CA 0.932 55.793 54.840 0.035 0.000 0.745 29 L CB -0.158 41.924 42.059 0.040 0.000 0.894 29 L HN 0.072 nan 8.230 nan 0.000 0.432 30 L N 0.067 121.326 121.223 0.060 0.000 2.012 30 L HA -0.267 4.073 4.340 0.000 0.000 0.210 30 L C 2.425 179.360 176.870 0.109 0.000 1.073 30 L CA 1.863 56.770 54.840 0.112 0.000 0.748 30 L CB -0.870 41.225 42.059 0.060 0.000 0.891 30 L HN 0.224 nan 8.230 nan 0.000 0.431 31 I N -1.019 119.587 120.570 0.060 0.000 2.226 31 I HA -0.286 3.884 4.170 0.000 0.000 0.245 31 I C 2.531 178.690 176.117 0.071 0.000 1.100 31 I CA 1.104 62.437 61.300 0.053 0.000 1.374 31 I CB -0.248 37.771 38.000 0.031 0.000 1.057 31 I HN 0.387 nan 8.210 nan 0.000 0.413 32 E N 1.376 121.614 120.200 0.063 0.000 2.038 32 E HA -0.245 4.105 4.350 0.000 0.000 0.195 32 E C 2.353 178.998 176.600 0.074 0.000 1.000 32 E CA 1.520 57.957 56.400 0.061 0.000 0.803 32 E CB -0.080 29.644 29.700 0.040 0.000 0.750 32 E HN 0.434 nan 8.360 nan 0.000 0.448 33 L N 0.520 121.789 121.223 0.077 0.000 2.083 33 L HA -0.208 4.133 4.340 0.000 0.000 0.209 33 L C 2.655 179.624 176.870 0.165 0.000 1.083 33 L CA 0.800 55.679 54.840 0.065 0.000 0.752 33 L CB -0.401 41.643 42.059 -0.025 0.000 0.899 33 L HN 0.250 nan 8.230 nan 0.000 0.433 34 L N -0.391 120.960 121.223 0.213 0.000 2.083 34 L HA -0.190 4.150 4.340 0.000 0.000 0.209 34 L C 2.409 179.378 176.870 0.165 0.000 1.083 34 L CA 0.933 55.867 54.840 0.157 0.000 0.752 34 L CB -0.540 41.573 42.059 0.090 0.000 0.899 34 L HN 0.344 nan 8.230 nan 0.000 0.433 35 N N -0.100 118.684 118.700 0.139 0.000 2.188 35 N HA -0.167 4.573 4.740 0.000 0.000 0.184 35 N C 1.426 177.056 175.510 0.201 0.000 1.018 35 N CA 1.214 54.351 53.050 0.144 0.000 0.858 35 N CB -0.227 38.336 38.487 0.125 0.000 0.989 35 N HN 0.270 nan 8.380 nan 0.000 0.426 36 D N 0.780 121.287 120.400 0.179 0.000 2.149 36 D HA -0.089 4.551 4.640 0.000 0.000 0.198 36 D C 1.687 178.115 176.300 0.213 0.000 0.990 36 D CA 0.968 55.093 54.000 0.208 0.000 0.839 36 D CB -0.237 40.617 40.800 0.090 0.000 0.948 36 D HN 0.244 nan 8.370 nan 0.000 0.460 37 A N 0.533 123.412 122.820 0.098 0.000 2.015 37 A HA -0.120 4.200 4.320 0.000 0.000 0.219 37 A C 2.244 179.844 177.584 0.028 0.000 1.163 37 A CA 2.030 54.054 52.037 -0.021 0.000 0.646 37 A CB -0.919 17.884 19.000 -0.329 0.000 0.806 37 A HN 0.366 nan 8.150 nan 0.000 0.448 38 T N -4.600 109.980 114.554 0.042 0.000 3.025 38 T HA -0.196 4.154 4.350 0.000 0.000 0.270 38 T C 0.902 175.514 174.700 -0.147 0.000 1.126 38 T CA 0.816 62.782 62.100 -0.224 0.000 1.105 38 T CB -0.716 68.120 68.868 -0.054 0.000 0.884 38 T HN 0.567 nan 8.240 nan 0.000 0.522 39 W N 2.557 123.878 121.300 0.035 0.000 3.310 39 W HA 0.646 5.306 4.660 0.000 0.000 0.395 39 W C 0.918 177.481 176.519 0.073 0.000 1.059 39 W CA -0.849 56.547 57.345 0.085 0.000 1.845 39 W CB -0.677 28.822 29.460 0.064 0.000 0.908 39 W HN 0.346 nan 8.180 nan 0.000 0.798 40 A N 2.025 124.936 122.820 0.152 0.000 2.322 40 A HA 0.455 4.776 4.320 0.000 0.000 0.269 40 A C -1.868 175.885 177.584 0.281 0.000 1.094 40 A CA -1.410 50.724 52.037 0.162 0.000 0.807 40 A CB -0.140 18.878 19.000 0.031 0.000 1.047 40 A HN -0.034 nan 8.150 nan 0.000 0.487 41 P HA 0.124 nan 4.420 nan 0.000 0.265 41 P C -1.162 176.307 177.300 0.282 0.000 1.193 41 P CA 0.154 63.401 63.100 0.244 0.000 0.765 41 P CB 0.083 31.898 31.700 0.192 0.000 0.823 42 N N -0.019 118.825 118.700 0.239 0.000 2.542 42 N HA 0.187 4.927 4.740 0.000 0.000 0.288 42 N C -0.746 174.840 175.510 0.127 0.000 1.115 42 N CA -0.905 52.242 53.050 0.162 0.000 0.924 42 N CB 0.595 39.092 38.487 0.016 0.000 1.526 42 N HN 0.286 nan 8.380 nan 0.000 0.515 43 H N 2.445 121.540 119.070 0.041 0.000 2.928 43 H HA 0.112 4.669 4.556 0.000 0.000 0.338 43 H C 0.168 175.502 175.328 0.011 0.000 1.047 43 H CA 1.078 57.147 56.048 0.036 0.000 1.435 43 H CB 0.659 30.443 29.762 0.037 0.000 1.428 43 H HN 0.752 nan 8.280 nan 0.000 0.590 44 K N 2.536 122.608 120.400 -0.547 0.000 2.971 44 K HA -0.358 3.962 4.320 0.000 0.000 0.265 44 K C -0.136 176.409 176.600 -0.092 0.000 1.052 44 K CA 1.138 57.219 56.287 -0.343 0.000 0.780 44 K CB -1.468 30.808 32.500 -0.373 0.000 1.214 44 K HN 0.987 nan 8.250 nan 0.000 0.478 45 H N -1.430 117.535 119.070 -0.174 0.000 2.862 45 H HA -0.166 4.390 4.556 0.000 0.000 0.290 45 H C 0.813 176.004 175.328 -0.228 0.000 1.211 45 H CA 1.478 57.425 56.048 -0.168 0.000 1.140 45 H CB -0.848 28.833 29.762 -0.136 0.000 1.341 45 H HN 0.399 nan 8.280 nan 0.000 0.392 46 R N 0.764 121.069 120.500 -0.325 0.000 2.236 46 R HA -0.011 4.329 4.340 0.000 0.000 0.208 46 R C 0.356 176.296 176.300 -0.600 0.000 1.036 46 R CA 0.715 56.596 56.100 -0.364 0.000 1.001 46 R CB 0.113 30.267 30.300 -0.244 0.000 0.896 46 R HN 0.605 nan 8.270 nan 0.000 0.464 47 E N 0.321 119.997 120.200 -0.873 0.000 2.202 47 E HA -0.156 4.195 4.350 0.000 0.000 0.169 47 E C -1.868 173.811 176.600 -1.535 0.000 1.536 47 E CA -0.124 55.341 56.400 -1.557 0.000 0.664 47 E CB -0.195 28.765 29.700 -1.234 0.000 1.064 47 E HN 0.388 nan 8.360 nan 0.000 0.327 48 P HA -0.133 nan 4.420 nan 0.000 0.234 48 P C 0.050 177.003 177.300 -0.579 0.000 1.167 48 P CA 0.731 63.458 63.100 -0.622 0.000 0.763 48 P CB -0.149 31.365 31.700 -0.311 0.000 0.835 49 W N 1.306 122.335 121.300 -0.452 0.000 2.251 49 W HA 0.531 5.191 4.660 0.000 0.000 0.329 49 W C -0.097 176.048 176.519 -0.625 0.000 1.234 49 W CA -0.677 56.299 57.345 -0.615 0.000 1.228 49 W CB -0.193 28.594 29.460 -1.121 0.000 1.135 49 W HN -0.237 nan 8.180 nan 0.000 0.576 50 N N 1.579 120.010 118.700 -0.448 0.000 2.396 50 N HA 0.588 5.328 4.740 0.000 0.000 0.275 50 N C -1.359 173.810 175.510 -0.568 0.000 1.218 50 N CA -0.468 52.193 53.050 -0.648 0.000 0.812 50 N CB 2.221 39.958 38.487 -1.251 0.000 1.592 50 N HN 0.791 nan 8.380 nan 0.000 0.480 51 C N -0.905 118.226 119.300 -0.282 0.000 3.323 51 C HA 0.651 5.111 4.460 0.000 0.000 0.324 51 C C -1.509 173.543 174.990 0.104 0.000 1.428 51 C CA -0.906 58.095 59.018 -0.028 0.000 1.368 51 C CB 2.048 29.775 27.740 -0.021 0.000 1.731 51 C HN 0.574 nan 8.230 nan 0.000 0.455 52 K N 1.150 121.622 120.400 0.120 0.000 2.579 52 K HA 0.543 4.863 4.320 0.000 0.000 0.250 52 K C -1.660 174.898 176.600 -0.070 0.000 0.952 52 K CA -0.393 55.898 56.287 0.007 0.000 0.857 52 K CB 2.107 34.658 32.500 0.085 0.000 1.123 52 K HN 0.696 nan 8.250 nan 0.000 0.433 53 L N 3.948 125.058 121.223 -0.188 0.000 2.260 53 L HA 0.330 4.671 4.340 0.000 0.000 0.289 53 L C -1.411 175.297 176.870 -0.270 0.000 1.057 53 L CA -0.132 54.618 54.840 -0.149 0.000 0.811 53 L CB -0.029 41.962 42.059 -0.113 0.000 1.184 53 L HN 0.360 nan 8.230 nan 0.000 0.429 54 Y N 6.108 126.380 120.300 -0.047 0.000 2.328 54 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 54 Y C 0.096 175.972 175.900 -0.040 0.000 1.008 54 Y CA -0.317 57.767 58.100 -0.026 0.000 1.129 54 Y CB 1.329 39.789 38.460 0.000 0.000 1.185 54 Y HN 0.540 nan 8.280 nan 0.000 0.476 55 I N 1.861 122.483 120.570 0.086 0.000 2.752 55 I HA 0.588 4.758 4.170 0.000 0.000 0.295 55 I C 0.462 176.607 176.117 0.047 0.000 1.219 55 I CA -0.068 61.256 61.300 0.040 0.000 1.030 55 I CB 1.660 39.660 38.000 0.000 0.000 1.259 55 I HN 0.749 nan 8.210 nan 0.000 0.423 56 G N 5.577 114.403 108.800 0.044 0.000 2.622 56 G HA2 -0.301 3.659 3.960 0.000 0.000 0.307 56 G HA3 -0.301 3.659 3.960 0.000 0.000 0.307 56 G C 0.744 175.680 174.900 0.059 0.000 1.226 56 G CA 0.568 45.695 45.100 0.045 0.000 0.997 56 G HN 0.617 nan 8.290 nan 0.000 0.551 57 E N 1.429 121.660 120.200 0.051 0.000 2.153 57 E HA -0.077 4.273 4.350 0.000 0.000 0.194 57 E C 2.750 179.398 176.600 0.080 0.000 0.988 57 E CA 1.691 58.126 56.400 0.057 0.000 0.811 57 E CB -1.107 28.618 29.700 0.042 0.000 0.746 57 E HN 0.770 nan 8.360 nan 0.000 0.466 58 G N 0.983 109.836 108.800 0.089 0.000 2.485 58 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 58 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 58 G C 1.673 176.727 174.900 0.257 0.000 1.115 58 G CA 0.827 46.015 45.100 0.146 0.000 0.751 58 G HN 0.240 nan 8.290 nan 0.000 0.567 59 R N 0.323 120.941 120.500 0.196 0.000 2.127 59 R HA -0.015 4.325 4.340 0.000 0.000 0.238 59 R C 2.543 178.917 176.300 0.123 0.000 1.134 59 R CA 1.366 57.572 56.100 0.176 0.000 0.975 59 R CB -0.151 30.235 30.300 0.143 0.000 0.865 59 R HN 0.320 nan 8.270 nan 0.000 0.447 60 K N 0.445 120.906 120.400 0.102 0.000 2.147 60 K HA -0.116 4.204 4.320 0.000 0.000 0.205 60 K C 1.741 178.366 176.600 0.042 0.000 1.049 60 K CA 1.085 57.408 56.287 0.061 0.000 0.936 60 K CB 0.022 32.553 32.500 0.052 0.000 0.722 60 K HN 0.197 nan 8.250 nan 0.000 0.446 61 K N 1.019 121.470 120.400 0.086 0.000 2.097 61 K HA -0.074 4.247 4.320 0.000 0.000 0.205 61 K C 2.192 178.797 176.600 0.009 0.000 1.050 61 K CA 0.709 57.048 56.287 0.086 0.000 0.938 61 K CB -0.175 32.432 32.500 0.178 0.000 0.718 61 K HN 0.161 nan 8.250 nan 0.000 0.442 62 L N 1.228 122.384 121.223 -0.112 0.000 1.976 62 L HA -0.195 4.145 4.340 0.000 0.000 0.209 62 L C 2.337 179.122 176.870 -0.142 0.000 1.071 62 L CA 1.308 55.951 54.840 -0.329 0.000 0.746 62 L CB -0.318 41.395 42.059 -0.577 0.000 0.890 62 L HN -0.047 nan 8.230 nan 0.000 0.432 63 V N 0.113 119.947 119.914 -0.133 0.000 2.324 63 V HA -0.349 3.771 4.120 0.000 0.000 0.250 63 V C 2.248 178.221 176.094 -0.201 0.000 1.060 63 V CA 2.104 64.252 62.300 -0.253 0.000 1.042 63 V CB -0.651 31.078 31.823 -0.156 0.000 0.650 63 V HN 0.509 nan 8.190 nan 0.000 0.450 64 D N 0.112 120.448 120.400 -0.107 0.000 2.123 64 D HA -0.155 4.485 4.640 0.000 0.000 0.196 64 D C 2.234 178.479 176.300 -0.092 0.000 0.992 64 D CA 1.756 55.706 54.000 -0.084 0.000 0.833 64 D CB -0.171 40.606 40.800 -0.037 0.000 0.954 64 D HN 0.462 nan 8.370 nan 0.000 0.455 65 A N 0.553 123.339 122.820 -0.057 0.000 1.933 65 A HA -0.119 4.201 4.320 0.000 0.000 0.218 65 A C 2.575 180.177 177.584 0.031 0.000 1.175 65 A CA 1.111 53.150 52.037 0.004 0.000 0.628 65 A CB -0.664 18.345 19.000 0.015 0.000 0.814 65 A HN 0.141 nan 8.150 nan 0.000 0.444 66 V N 0.133 119.983 119.914 -0.108 0.000 2.261 66 V HA -0.246 3.874 4.120 0.000 0.000 0.246 66 V C 2.549 178.161 176.094 -0.804 0.000 1.047 66 V CA 2.001 64.015 62.300 -0.476 0.000 1.015 66 V CB -0.720 30.694 31.823 -0.682 0.000 0.642 66 V HN 0.568 nan 8.190 nan 0.000 0.446 67 L N 0.993 121.864 121.223 -0.586 0.000 2.156 67 L HA -0.118 4.222 4.340 0.000 0.000 0.208 67 L C 2.354 179.031 176.870 -0.321 0.000 1.095 67 L CA 1.790 56.313 54.840 -0.528 0.000 0.770 67 L CB -0.791 41.125 42.059 -0.238 0.000 0.914 67 L HN 0.598 nan 8.230 nan 0.000 0.439 68 N N -0.516 118.060 118.700 -0.207 0.000 2.512 68 N HA -0.182 4.558 4.740 0.000 0.000 0.183 68 N C 1.703 177.169 175.510 -0.073 0.000 1.073 68 N CA 1.151 54.144 53.050 -0.095 0.000 0.911 68 N CB -0.166 38.289 38.487 -0.053 0.000 0.964 68 N HN 0.230 nan 8.380 nan 0.000 0.447 69 S N -1.242 114.360 115.700 -0.164 0.000 2.527 69 S HA 0.125 4.595 4.470 0.000 0.000 0.222 69 S C 0.342 175.005 174.600 0.104 0.000 0.985 69 S CA -0.624 57.545 58.200 -0.051 0.000 0.921 69 S CB -0.645 62.538 63.200 -0.029 0.000 0.772 69 S HN 0.274 nan 8.310 nan 0.000 0.529 70 F N 2.672 122.621 119.950 -0.001 0.000 2.403 70 F HA 0.380 4.907 4.527 0.000 0.000 0.326 70 F C 1.388 177.186 175.800 -0.004 0.000 1.081 70 F CA -1.070 56.924 58.000 -0.010 0.000 1.041 70 F CB 1.140 40.123 39.000 -0.029 0.000 1.234 70 F HN 0.058 nan 8.300 nan 0.000 0.503 71 T N -1.731 112.941 114.554 0.196 0.000 2.802 71 T HA 0.030 4.380 4.350 0.000 0.000 0.305 71 T C 1.001 175.758 174.700 0.095 0.000 1.053 71 T CA -0.788 61.373 62.100 0.101 0.000 1.058 71 T CB 0.945 69.841 68.868 0.047 0.000 0.988 71 T HN 0.506 nan 8.240 nan 0.000 0.539 72 E N 0.429 120.665 120.200 0.060 0.000 2.118 72 E HA -0.189 4.161 4.350 0.000 0.000 0.195 72 E C 1.947 178.566 176.600 0.032 0.000 0.992 72 E CA 1.667 58.095 56.400 0.047 0.000 0.804 72 E CB -0.320 29.398 29.700 0.030 0.000 0.741 72 E HN 0.961 nan 8.360 nan 0.000 0.458 73 E N 0.867 121.076 120.200 0.014 0.000 2.047 73 E HA -0.203 4.147 4.350 0.000 0.000 0.191 73 E C 1.994 178.573 176.600 -0.035 0.000 0.987 73 E CA 1.063 57.458 56.400 -0.009 0.000 0.799 73 E CB -0.003 29.687 29.700 -0.017 0.000 0.752 73 E HN 0.206 nan 8.360 nan 0.000 0.449 74 E N 0.202 120.368 120.200 -0.057 0.000 2.070 74 E HA -0.263 4.087 4.350 0.000 0.000 0.197 74 E C 2.271 178.781 176.600 -0.151 0.000 1.004 74 E CA 2.107 58.401 56.400 -0.177 0.000 0.805 74 E CB -0.086 29.476 29.700 -0.231 0.000 0.744 74 E HN 0.259 nan 8.360 nan 0.000 0.451 75 R N 0.134 120.666 120.500 0.053 0.000 2.148 75 R HA 0.068 4.409 4.340 0.000 0.000 0.223 75 R C 2.068 178.416 176.300 0.080 0.000 1.088 75 R CA 1.222 57.435 56.100 0.188 0.000 0.985 75 R CB -0.272 30.186 30.300 0.263 0.000 0.880 75 R HN 0.098 nan 8.270 nan 0.000 0.451 76 A N 1.471 124.311 122.820 0.034 0.000 1.933 76 A HA -0.118 4.202 4.320 0.000 0.000 0.218 76 A C 1.868 179.452 177.584 -0.000 0.000 1.175 76 A CA 1.604 53.650 52.037 0.016 0.000 0.628 76 A CB -0.296 18.708 19.000 0.007 0.000 0.814 76 A HN 0.432 nan 8.150 nan 0.000 0.444 77 K N -2.011 118.373 120.400 -0.027 0.000 2.137 77 K HA 0.032 4.352 4.320 0.000 0.000 0.202 77 K C 1.946 178.524 176.600 -0.038 0.000 1.052 77 K CA 1.119 57.381 56.287 -0.041 0.000 0.961 77 K CB 0.081 32.537 32.500 -0.072 0.000 0.741 77 K HN 0.173 nan 8.250 nan 0.000 0.452 78 R N -0.366 120.107 120.500 -0.044 0.000 2.487 78 R HA 0.151 4.491 4.340 0.000 0.000 0.272 78 R C 1.536 177.884 176.300 0.080 0.000 0.928 78 R CA 0.240 56.328 56.100 -0.020 0.000 1.077 78 R CB 0.063 30.281 30.300 -0.137 0.000 1.265 78 R HN 0.205 nan 8.270 nan 0.000 0.537 79 G N 0.949 109.812 108.800 0.105 0.000 2.480 79 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 79 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 79 G C 1.365 176.297 174.900 0.054 0.000 1.200 79 G CA 0.844 46.009 45.100 0.107 0.000 0.782 79 G HN 0.296 nan 8.290 nan 0.000 0.554 80 K N -0.153 120.273 120.400 0.044 0.000 2.009 80 K HA -0.110 4.210 4.320 0.000 0.000 0.210 80 K C 2.571 179.201 176.600 0.051 0.000 1.049 80 K CA 1.293 57.604 56.287 0.039 0.000 0.929 80 K CB -0.259 32.261 32.500 0.033 0.000 0.714 80 K HN 0.209 nan 8.250 nan 0.000 0.440 81 I N 1.909 122.511 120.570 0.053 0.000 2.151 81 I HA -0.290 3.880 4.170 0.000 0.000 0.243 81 I C 2.405 178.582 176.117 0.101 0.000 1.080 81 I CA 1.247 62.587 61.300 0.066 0.000 1.339 81 I CB -1.553 36.479 38.000 0.053 0.000 1.039 81 I HN 0.286 nan 8.210 nan 0.000 0.409 82 L N -0.843 120.439 121.223 0.097 0.000 2.209 82 L HA 0.104 4.444 4.340 0.000 0.000 0.207 82 L C 2.508 179.434 176.870 0.095 0.000 1.094 82 L CA 1.735 56.656 54.840 0.135 0.000 0.790 82 L CB -1.615 40.492 42.059 0.079 0.000 0.932 82 L HN 0.067 nan 8.230 nan 0.000 0.447 83 S N 0.265 115.971 115.700 0.011 0.000 2.359 83 S HA -0.243 4.228 4.470 0.000 0.000 0.224 83 S C 1.718 176.391 174.600 0.122 0.000 1.035 83 S CA 1.828 60.040 58.200 0.019 0.000 1.018 83 S CB -0.559 62.642 63.200 0.003 0.000 0.876 83 S HN 0.635 nan 8.310 nan 0.000 0.448 84 D N 0.661 121.131 120.400 0.117 0.000 2.097 84 D HA -0.069 4.571 4.640 0.000 0.000 0.195 84 D C 2.198 178.606 176.300 0.180 0.000 0.989 84 D CA 0.956 55.033 54.000 0.127 0.000 0.827 84 D CB -0.391 40.467 40.800 0.097 0.000 0.966 84 D HN 0.394 nan 8.370 nan 0.000 0.456 85 R N -0.654 119.981 120.500 0.224 0.000 2.075 85 R HA -0.094 4.246 4.340 0.000 0.000 0.232 85 R C 2.161 178.660 176.300 0.332 0.000 1.126 85 R CA 0.761 57.014 56.100 0.256 0.000 0.963 85 R CB -0.282 30.166 30.300 0.246 0.000 0.858 85 R HN 0.109 nan 8.270 nan 0.000 0.435 86 F N 0.483 120.521 119.950 0.147 0.000 2.134 86 F HA -0.165 4.362 4.527 0.000 0.000 0.299 86 F C 1.940 177.808 175.800 0.114 0.000 1.097 86 F CA 0.888 58.984 58.000 0.160 0.000 1.264 86 F CB -0.288 38.776 39.000 0.108 0.000 1.001 86 F HN 0.043 nan 8.300 nan 0.000 0.479 87 L N -0.506 120.889 121.223 0.287 0.000 2.552 87 L HA -0.017 4.323 4.340 0.000 0.000 0.227 87 L C 1.904 178.863 176.870 0.149 0.000 1.146 87 L CA 1.154 56.102 54.840 0.180 0.000 0.858 87 L CB -1.273 40.870 42.059 0.140 0.000 0.969 87 L HN 0.178 nan 8.230 nan 0.000 0.451 88 S N -3.624 112.180 115.700 0.174 0.000 2.601 88 S HA 0.215 4.685 4.470 0.000 0.000 0.244 88 S C 0.484 175.210 174.600 0.210 0.000 1.001 88 S CA -0.487 57.814 58.200 0.168 0.000 0.984 88 S CB -0.185 63.111 63.200 0.160 0.000 0.842 88 S HN 0.177 nan 8.310 nan 0.000 0.474 89 T N 4.114 118.760 114.554 0.154 0.000 2.772 89 T HA 0.405 4.755 4.350 0.000 0.000 0.288 89 T C -2.081 172.559 174.700 -0.101 0.000 0.994 89 T CA -1.419 60.694 62.100 0.021 0.000 0.951 89 T CB 1.668 70.548 68.868 0.019 0.000 0.933 89 T HN -0.076 nan 8.240 nan 0.000 0.447 90 P HA -0.073 nan 4.420 nan 0.000 0.218 90 P C 0.001 177.231 177.300 -0.116 0.000 1.154 90 P CA 1.000 64.034 63.100 -0.110 0.000 0.872 90 P CB 0.287 31.914 31.700 -0.122 0.000 0.790 91 A N -1.985 120.713 122.820 -0.203 0.000 2.549 91 A HA 0.621 4.941 4.320 0.000 0.000 0.297 91 A C -1.386 176.057 177.584 -0.234 0.000 1.061 91 A CA -0.443 51.503 52.037 -0.153 0.000 0.690 91 A CB 1.282 20.212 19.000 -0.117 0.000 1.287 91 A HN -0.134 nan 8.150 nan 0.000 0.402 92 Q N 0.417 120.112 119.800 -0.177 0.000 2.353 92 Q HA 0.720 5.061 4.340 0.000 0.000 0.268 92 Q C -1.195 174.756 176.000 -0.082 0.000 1.045 92 Q CA -0.014 55.624 55.803 -0.275 0.000 0.811 92 Q CB 2.488 30.997 28.738 -0.381 0.000 1.305 92 Q HN 0.636 nan 8.270 nan 0.000 0.447 93 I N 2.041 122.528 120.570 -0.139 0.000 2.410 93 I HA 0.352 4.522 4.170 0.000 0.000 0.286 93 I C -0.755 175.345 176.117 -0.027 0.000 1.009 93 I CA -1.147 60.099 61.300 -0.090 0.000 1.111 93 I CB 1.649 39.494 38.000 -0.257 0.000 1.262 93 I HN 0.257 nan 8.210 nan 0.000 0.443 94 V N 7.331 127.313 119.914 0.114 0.000 2.427 94 V HA 0.168 4.288 4.120 0.000 0.000 0.268 94 V C 0.281 176.469 176.094 0.158 0.000 1.046 94 V CA -0.444 61.958 62.300 0.170 0.000 0.970 94 V CB 1.179 33.158 31.823 0.260 0.000 1.001 94 V HN 0.396 nan 8.190 nan 0.000 0.476 95 V N 7.465 127.430 119.914 0.085 0.000 2.370 95 V HA 0.537 4.657 4.120 0.000 0.000 0.279 95 V C -0.334 175.845 176.094 0.141 0.000 1.029 95 V CA -0.393 61.938 62.300 0.051 0.000 0.870 95 V CB 0.766 32.560 31.823 -0.047 0.000 0.984 95 V HN 0.884 nan 8.190 nan 0.000 0.451 99 E N 1.254 121.486 120.200 0.053 0.000 2.044 99 E HA 0.111 4.461 4.350 0.000 0.000 0.282 99 E C -0.736 175.885 176.600 0.034 0.000 1.031 99 E CA -0.378 56.055 56.400 0.055 0.000 0.824 99 E CB 0.441 30.177 29.700 0.061 0.000 1.076 99 E HN 0.256 nan 8.360 nan 0.000 0.395 100 D N 5.104 125.522 120.400 0.030 0.000 2.455 100 D HA -0.011 4.629 4.640 0.000 0.000 0.241 100 D C -1.447 174.866 176.300 0.022 0.000 1.138 100 D CA -1.391 52.621 54.000 0.020 0.000 0.877 100 D CB 1.348 42.160 40.800 0.020 0.000 1.187 100 D HN 0.394 nan 8.370 nan 0.000 0.451 101 P HA -0.002 nan 4.420 nan 0.000 0.237 101 P C -0.079 177.230 177.300 0.015 0.000 1.178 101 P CA 0.521 63.630 63.100 0.015 0.000 0.766 101 P CB 0.395 32.101 31.700 0.011 0.000 0.876 102 R N 0.313 120.823 120.500 0.017 0.000 2.346 102 R HA 0.231 4.571 4.340 0.000 0.000 0.311 102 R C 1.593 177.905 176.300 0.021 0.000 0.983 102 R CA -0.424 55.686 56.100 0.017 0.000 0.880 102 R CB 0.936 31.247 30.300 0.018 0.000 1.100 102 R HN 0.012 nan 8.270 nan 0.000 0.453 103 Q N 2.873 122.683 119.800 0.017 0.000 2.029 103 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 103 Q C 1.422 177.436 176.000 0.023 0.000 0.999 103 Q CA 2.010 57.822 55.803 0.015 0.000 0.857 103 Q CB 0.009 28.753 28.738 0.010 0.000 0.926 103 Q HN 0.718 nan 8.270 nan 0.000 0.415 104 I N 0.220 120.804 120.570 0.022 0.000 2.179 104 I HA -0.301 3.869 4.170 0.000 0.000 0.242 104 I C 2.483 178.624 176.117 0.040 0.000 1.088 104 I CA 1.416 62.731 61.300 0.025 0.000 1.357 104 I CB -0.183 37.827 38.000 0.017 0.000 1.051 104 I HN 0.295 nan 8.210 nan 0.000 0.409 105 Q N 0.009 119.836 119.800 0.046 0.000 2.119 105 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 105 Q C 2.284 178.320 176.000 0.060 0.000 0.972 105 Q CA 1.100 56.938 55.803 0.058 0.000 0.847 105 Q CB -0.264 28.500 28.738 0.043 0.000 0.903 105 Q HN 0.217 nan 8.270 nan 0.000 0.433 106 R N 0.829 121.361 120.500 0.054 0.000 2.083 106 R HA -0.164 4.176 4.340 0.000 0.000 0.237 106 R C 1.061 177.425 176.300 0.108 0.000 1.137 106 R CA 1.788 57.930 56.100 0.069 0.000 0.951 106 R CB -0.393 29.934 30.300 0.045 0.000 0.851 106 R HN 0.307 nan 8.270 nan 0.000 0.434 107 D N 0.521 120.972 120.400 0.085 0.000 2.117 107 D HA -0.139 4.501 4.640 0.000 0.000 0.197 107 D C 1.916 178.315 176.300 0.164 0.000 0.987 107 D CA 1.214 55.282 54.000 0.115 0.000 0.829 107 D CB -0.192 40.648 40.800 0.066 0.000 0.961 107 D HN 0.425 nan 8.370 nan 0.000 0.460 108 E N 0.447 120.717 120.200 0.116 0.000 2.058 108 E HA -0.175 4.175 4.350 0.000 0.000 0.194 108 E C 1.609 178.294 176.600 0.143 0.000 0.997 108 E CA 1.102 57.573 56.400 0.118 0.000 0.801 108 E CB 0.018 29.779 29.700 0.101 0.000 0.746 108 E HN 0.226 nan 8.360 nan 0.000 0.450 109 D N -0.178 120.297 120.400 0.125 0.000 2.117 109 D HA -0.161 4.479 4.640 0.000 0.000 0.197 109 D C 1.705 178.099 176.300 0.158 0.000 0.987 109 D CA 0.875 54.930 54.000 0.092 0.000 0.829 109 D CB -0.381 40.449 40.800 0.049 0.000 0.961 109 D HN 0.177 nan 8.370 nan 0.000 0.460 110 Y N 1.463 121.817 120.300 0.090 0.000 2.181 110 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 110 Y C 2.256 178.256 175.900 0.167 0.000 1.146 110 Y CA 1.817 59.995 58.100 0.129 0.000 1.164 110 Y CB -0.317 38.216 38.460 0.121 0.000 0.982 110 Y HN -0.045 nan 8.280 nan 0.000 0.515 111 A N 0.298 123.278 122.820 0.266 0.000 1.902 111 A HA -0.153 4.167 4.320 0.000 0.000 0.217 111 A C 2.405 180.089 177.584 0.168 0.000 1.181 111 A CA 1.930 54.086 52.037 0.198 0.000 0.623 111 A CB -1.487 17.627 19.000 0.190 0.000 0.818 111 A HN 0.591 nan 8.150 nan 0.000 0.443 112 A N -1.058 121.877 122.820 0.193 0.000 1.902 112 A HA -0.071 4.249 4.320 0.000 0.000 0.217 112 A C 2.294 180.090 177.584 0.353 0.000 1.181 112 A CA 2.255 54.462 52.037 0.283 0.000 0.623 112 A CB -1.177 17.984 19.000 0.268 0.000 0.818 112 A HN 0.437 nan 8.150 nan 0.000 0.443 113 T N -0.869 113.835 114.554 0.251 0.000 2.821 113 T HA -0.153 4.197 4.350 0.000 0.000 0.267 113 T C 1.884 176.655 174.700 0.119 0.000 1.046 113 T CA 1.475 63.715 62.100 0.232 0.000 1.139 113 T CB -0.631 68.285 68.868 0.080 0.000 0.871 113 T HN 0.570 nan 8.240 nan 0.000 0.454 114 C N 1.744 121.067 119.300 0.038 0.000 2.425 114 C HA 0.114 4.575 4.460 0.000 0.000 0.277 114 C C 3.217 178.302 174.990 0.158 0.000 1.280 114 C CA 0.268 59.374 59.018 0.146 0.000 1.744 114 C CB -1.427 26.446 27.740 0.223 0.000 1.989 114 C HN 0.651 nan 8.230 nan 0.000 0.491 115 A N 0.142 123.052 122.820 0.150 0.000 1.902 115 A HA -0.010 4.310 4.320 0.000 0.000 0.217 115 A C 0.997 178.614 177.584 0.054 0.000 1.181 115 A CA 0.880 52.992 52.037 0.124 0.000 0.623 115 A CB -0.692 18.398 19.000 0.150 0.000 0.818 115 A HN 0.563 nan 8.150 nan 0.000 0.443 119 N N -0.116 118.549 118.700 -0.058 0.000 2.021 119 N HA -0.164 4.576 4.740 0.000 0.000 0.198 119 N C 1.435 176.872 175.510 -0.121 0.000 1.041 119 N CA 1.669 54.673 53.050 -0.078 0.000 0.862 119 N CB -0.265 38.166 38.487 -0.092 0.000 1.048 119 N HN 0.208 nan 8.380 nan 0.000 0.427 120 F N 2.183 121.926 119.950 -0.346 0.000 2.095 120 F HA -0.225 4.303 4.527 0.000 0.000 0.298 120 F C 2.461 178.159 175.800 -0.170 0.000 1.104 120 F CA 1.511 59.308 58.000 -0.338 0.000 1.232 120 F CB -0.318 38.346 39.000 -0.560 0.000 0.987 120 F HN 0.078 nan 8.300 nan 0.000 0.475 121 Q N 0.222 119.980 119.800 -0.070 0.000 2.152 121 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 121 Q C 2.369 178.324 176.000 -0.074 0.000 0.985 121 Q CA 2.098 57.876 55.803 -0.042 0.000 0.863 121 Q CB -0.401 28.393 28.738 0.093 0.000 0.904 121 Q HN 0.511 nan 8.270 nan 0.000 0.422 122 L N -0.091 121.086 121.223 -0.077 0.000 2.044 122 L HA -0.165 4.175 4.340 0.000 0.000 0.205 122 L C 2.311 179.162 176.870 -0.032 0.000 1.075 122 L CA 0.711 55.538 54.840 -0.023 0.000 0.747 122 L CB -0.311 41.731 42.059 -0.029 0.000 0.903 122 L HN 0.222 nan 8.230 nan 0.000 0.435 123 L N -0.277 120.852 121.223 -0.157 0.000 2.046 123 L HA -0.180 4.160 4.340 0.000 0.000 0.208 123 L C 2.861 179.587 176.870 -0.238 0.000 1.077 123 L CA 1.229 55.960 54.840 -0.183 0.000 0.747 123 L CB -0.698 41.229 42.059 -0.220 0.000 0.896 123 L HN 0.218 nan 8.230 nan 0.000 0.432 124 A N -0.622 121.931 122.820 -0.444 0.000 1.902 124 A HA -0.273 4.047 4.320 0.000 0.000 0.217 124 A C 2.188 179.706 177.584 -0.110 0.000 1.181 124 A CA 1.481 53.281 52.037 -0.396 0.000 0.623 124 A CB -1.018 17.609 19.000 -0.622 0.000 0.818 124 A HN 0.689 nan 8.150 nan 0.000 0.443 125 W N 0.945 122.149 121.300 -0.160 0.000 2.381 125 W HA -0.168 4.493 4.660 0.000 0.000 0.301 125 W C 1.948 178.463 176.519 -0.007 0.000 1.205 125 W CA 1.876 59.204 57.345 -0.029 0.000 1.285 125 W CB -0.260 29.190 29.460 -0.017 0.000 1.133 125 W HN 0.643 nan 8.180 nan 0.000 0.521 126 E N 0.449 120.716 120.200 0.112 0.000 2.160 126 E HA -0.233 4.117 4.350 0.000 0.000 0.195 126 E C 1.707 178.268 176.600 -0.065 0.000 0.991 126 E CA 1.157 57.575 56.400 0.029 0.000 0.810 126 E CB -0.113 29.605 29.700 0.030 0.000 0.742 126 E HN 0.005 nan 8.360 nan 0.000 0.466 127 R N -0.766 119.683 120.500 -0.086 0.000 2.310 127 R HA 0.118 4.458 4.340 0.000 0.000 0.202 127 R C 1.319 177.585 176.300 -0.058 0.000 0.933 127 R CA 0.730 56.790 56.100 -0.067 0.000 1.054 127 R CB 0.299 30.565 30.300 -0.057 0.000 0.985 127 R HN 0.375 nan 8.270 nan 0.000 0.489 128 G N 0.837 109.527 108.800 -0.183 0.000 2.176 128 G HA2 -0.260 3.701 3.960 0.000 0.000 0.253 128 G HA3 -0.260 3.701 3.960 0.000 0.000 0.253 128 G C 0.023 174.847 174.900 -0.127 0.000 0.979 128 G CA -0.171 44.802 45.100 -0.211 0.000 0.641 128 G HN 0.256 nan 8.290 nan 0.000 0.530 129 L N 1.251 122.375 121.223 -0.165 0.000 2.292 129 L HA 0.644 4.984 4.340 0.000 0.000 0.284 129 L C 1.163 178.101 176.870 0.114 0.000 1.065 129 L CA -0.221 54.506 54.840 -0.189 0.000 0.806 129 L CB 1.475 43.335 42.059 -0.331 0.000 1.175 129 L HN 0.196 nan 8.230 nan 0.000 0.431 130 G N 2.034 111.034 108.800 0.333 0.000 2.437 130 G HA2 0.573 4.533 3.960 0.000 0.000 0.319 130 G HA3 0.573 4.533 3.960 0.000 0.000 0.319 130 G C -0.908 174.195 174.900 0.339 0.000 1.158 130 G CA -0.283 45.022 45.100 0.341 0.000 0.899 130 G HN 0.687 nan 8.290 nan 0.000 0.502 131 C N -0.576 118.914 119.300 0.316 0.000 3.080 131 C HA 0.798 5.259 4.460 0.000 0.000 0.307 131 C C -0.317 174.844 174.990 0.285 0.000 1.311 131 C CA -0.811 58.394 59.018 0.312 0.000 1.533 131 C CB 1.289 29.199 27.740 0.283 0.000 1.970 131 C HN 0.651 nan 8.230 nan 0.000 0.467 132 V N 1.751 121.848 119.914 0.305 0.000 2.638 132 V HA 0.670 4.790 4.120 0.000 0.000 0.306 132 V C -1.715 174.572 176.094 0.322 0.000 1.052 132 V CA -0.092 62.356 62.300 0.247 0.000 0.885 132 V CB 1.728 33.644 31.823 0.156 0.000 0.999 132 V HN 0.925 nan 8.190 nan 0.000 0.424 133 W N 8.096 129.451 121.300 0.092 0.000 2.342 133 W HA 0.519 5.180 4.660 0.000 0.000 0.310 133 W C -0.509 176.063 176.519 0.088 0.000 1.128 133 W CA -0.991 56.410 57.345 0.094 0.000 1.322 133 W CB 0.880 30.381 29.460 0.067 0.000 1.251 133 W HN 0.481 nan 8.180 nan 0.000 0.439 134 K N 3.825 124.533 120.400 0.514 0.000 2.130 134 K HA 0.369 4.690 4.320 0.000 0.000 0.268 134 K C 0.260 177.099 176.600 0.398 0.000 0.983 134 K CA -0.255 56.229 56.287 0.330 0.000 0.893 134 K CB 1.684 34.315 32.500 0.217 0.000 1.066 134 K HN 0.448 nan 8.250 nan 0.000 0.450 135 S N -0.745 115.119 115.700 0.273 0.000 2.865 135 S HA 0.212 4.682 4.470 0.000 0.000 0.240 135 S C 0.323 175.093 174.600 0.283 0.000 0.795 135 S CA -0.566 57.815 58.200 0.303 0.000 1.073 135 S CB 0.053 63.404 63.200 0.252 0.000 1.393 135 S HN 0.613 nan 8.310 nan 0.000 0.491 136 G N 1.062 110.003 108.800 0.234 0.000 2.574 136 G HA2 0.550 4.510 3.960 0.000 0.000 0.248 136 G HA3 0.550 4.510 3.960 0.000 0.000 0.248 136 G C 1.103 176.176 174.900 0.289 0.000 1.422 136 G CA -0.223 45.000 45.100 0.204 0.000 1.051 136 G HN 0.584 nan 8.290 nan 0.000 0.560 137 G N -0.528 108.382 108.800 0.185 0.000 2.475 137 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 137 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 137 G C 1.753 176.815 174.900 0.269 0.000 1.125 137 G CA 1.280 46.502 45.100 0.203 0.000 0.755 137 G HN 0.466 nan 8.290 nan 0.000 0.565 138 L N 1.406 122.745 121.223 0.193 0.000 2.043 138 L HA -0.118 4.222 4.340 0.000 0.000 0.212 138 L C 2.049 179.009 176.870 0.149 0.000 1.075 138 L CA 2.148 57.036 54.840 0.080 0.000 0.752 138 L CB -0.572 41.428 42.059 -0.098 0.000 0.891 138 L HN 0.113 nan 8.230 nan 0.000 0.432 139 N N -1.579 117.263 118.700 0.236 0.000 2.520 139 N HA -0.137 4.603 4.740 0.000 0.000 0.185 139 N C 1.025 176.583 175.510 0.079 0.000 1.068 139 N CA 1.052 54.243 53.050 0.234 0.000 0.911 139 N CB -0.225 38.332 38.487 0.116 0.000 0.961 139 N HN 0.547 nan 8.380 nan 0.000 0.446 140 Y N -0.302 120.115 120.300 0.195 0.000 2.449 140 Y HA 0.211 4.761 4.550 0.000 0.000 0.254 140 Y C 0.541 176.526 175.900 0.142 0.000 1.140 140 Y CA -0.664 57.527 58.100 0.151 0.000 1.272 140 Y CB -0.125 38.404 38.460 0.114 0.000 1.114 140 Y HN -0.031 nan 8.280 nan 0.000 0.525 141 N N 2.946 121.829 118.700 0.304 0.000 2.420 141 N HA 0.025 4.765 4.740 0.000 0.000 0.262 141 N C -1.854 173.776 175.510 0.199 0.000 1.144 141 N CA -1.392 51.801 53.050 0.239 0.000 0.952 141 N CB 1.010 39.642 38.487 0.242 0.000 1.081 141 N HN -0.108 nan 8.380 nan 0.000 0.480 142 P HA -0.191 nan 4.420 nan 0.000 0.217 142 P C 1.037 178.376 177.300 0.064 0.000 1.148 142 P CA 1.212 64.363 63.100 0.085 0.000 0.828 142 P CB 0.228 31.968 31.700 0.067 0.000 0.783 143 L N -2.625 118.653 121.223 0.091 0.000 2.156 143 L HA -0.059 4.281 4.340 0.000 0.000 0.208 143 L C 2.569 179.488 176.870 0.083 0.000 1.095 143 L CA 0.985 55.866 54.840 0.068 0.000 0.770 143 L CB -0.734 41.369 42.059 0.073 0.000 0.914 143 L HN -0.094 nan 8.230 nan 0.000 0.439 144 F N 0.914 120.848 119.950 -0.027 0.000 2.098 144 F HA -0.186 4.341 4.527 0.000 0.000 0.294 144 F C 2.339 178.110 175.800 -0.047 0.000 1.107 144 F CA 1.377 59.345 58.000 -0.053 0.000 1.234 144 F CB 0.037 39.017 39.000 -0.034 0.000 1.002 144 F HN -0.156 nan 8.300 nan 0.000 0.472 145 I N 0.808 121.269 120.570 -0.182 0.000 2.113 145 I HA -0.356 3.814 4.170 0.000 0.000 0.242 145 I C 2.416 178.371 176.117 -0.272 0.000 1.064 145 I CA 2.091 63.220 61.300 -0.285 0.000 1.320 145 I CB -0.621 37.316 38.000 -0.104 0.000 1.028 145 I HN 0.261 nan 8.210 nan 0.000 0.406 146 E N 1.348 121.455 120.200 -0.154 0.000 2.077 146 E HA -0.157 4.193 4.350 0.000 0.000 0.193 146 E C 2.210 178.723 176.600 -0.145 0.000 0.989 146 E CA 1.636 57.961 56.400 -0.125 0.000 0.800 146 E CB -0.626 29.035 29.700 -0.065 0.000 0.746 146 E HN 0.399 nan 8.360 nan 0.000 0.452 147 G N 1.429 110.139 108.800 -0.150 0.000 2.475 147 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 147 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 147 G C 1.544 176.340 174.900 -0.173 0.000 1.125 147 G CA 1.199 46.219 45.100 -0.133 0.000 0.755 147 G HN 0.552 nan 8.290 nan 0.000 0.565 148 I N -2.812 117.573 120.570 -0.308 0.000 3.812 148 I HA 0.507 4.678 4.170 0.000 0.000 0.320 148 I C 1.408 177.420 176.117 -0.175 0.000 1.276 148 I CA 0.327 61.487 61.300 -0.233 0.000 1.164 148 I CB -0.036 37.758 38.000 -0.343 0.000 1.009 148 I HN 0.170 nan 8.210 nan 0.000 0.431 149 G N 1.803 110.499 108.800 -0.174 0.000 2.137 149 G HA2 -0.210 3.750 3.960 0.000 0.000 0.237 149 G HA3 -0.210 3.750 3.960 0.000 0.000 0.237 149 G C -0.001 174.782 174.900 -0.195 0.000 1.002 149 G CA 0.043 45.056 45.100 -0.145 0.000 0.702 149 G HN 0.405 nan 8.290 nan 0.000 0.515 150 L N 0.991 122.056 121.223 -0.263 0.000 2.399 150 L HA 0.623 4.963 4.340 0.000 0.000 0.266 150 L C 1.418 178.182 176.870 -0.176 0.000 1.114 150 L CA -0.025 54.638 54.840 -0.295 0.000 0.804 150 L CB 1.216 43.030 42.059 -0.408 0.000 1.146 150 L HN 0.408 nan 8.230 nan 0.000 0.451 151 T N -0.847 113.625 114.554 -0.136 0.000 2.927 151 T HA 0.411 4.761 4.350 0.000 0.000 0.281 151 T C 0.092 174.757 174.700 -0.058 0.000 0.998 151 T CA -1.036 61.017 62.100 -0.078 0.000 1.019 151 T CB 1.125 69.963 68.868 -0.051 0.000 1.061 151 T HN 0.670 nan 8.240 nan 0.000 0.518 152 R N 0.495 120.975 120.500 -0.033 0.000 2.640 152 R HA 0.414 4.754 4.340 0.000 0.000 0.270 152 R C 1.161 177.459 176.300 -0.003 0.000 1.024 152 R CA 0.188 56.280 56.100 -0.012 0.000 1.085 152 R CB -0.793 29.506 30.300 -0.002 0.000 0.963 152 R HN 1.347 nan 8.270 nan 0.000 0.426 153 G N 1.161 109.968 108.800 0.011 0.000 2.168 153 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 153 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 153 G C -0.307 174.611 174.900 0.029 0.000 0.997 153 G CA 0.438 45.551 45.100 0.022 0.000 0.708 153 G HN 0.702 nan 8.290 nan 0.000 0.520 154 Q N -0.627 119.183 119.800 0.017 0.000 2.293 154 Q HA 0.544 4.884 4.340 0.000 0.000 0.261 154 Q C 0.246 176.275 176.000 0.048 0.000 0.960 154 Q CA -0.775 55.059 55.803 0.052 0.000 0.882 154 Q CB 1.821 30.560 28.738 0.003 0.000 1.275 154 Q HN 0.432 nan 8.270 nan 0.000 0.445 155 R N 3.218 123.785 120.500 0.112 0.000 2.460 155 R HA 0.442 4.782 4.340 0.000 0.000 0.303 155 R C -0.995 175.389 176.300 0.140 0.000 0.968 155 R CA -0.514 55.641 56.100 0.093 0.000 0.889 155 R CB 0.829 31.204 30.300 0.124 0.000 1.123 155 R HN 0.630 nan 8.270 nan 0.000 0.455 156 I N 5.509 126.117 120.570 0.064 0.000 2.337 156 I HA 0.069 4.239 4.170 0.000 0.000 0.291 156 I C 0.910 177.103 176.117 0.126 0.000 1.046 156 I CA -0.396 60.974 61.300 0.116 0.000 1.324 156 I CB 1.780 39.843 38.000 0.104 0.000 1.409 156 I HN 0.567 nan 8.210 nan 0.000 0.494 157 V N 5.555 125.575 119.914 0.177 0.000 3.052 157 V HA 0.258 4.378 4.120 0.000 0.000 0.254 157 V C 0.978 177.255 176.094 0.303 0.000 1.100 157 V CA 0.811 63.242 62.300 0.219 0.000 1.112 157 V CB -0.194 31.663 31.823 0.057 0.000 0.738 157 V HN 0.977 nan 8.190 nan 0.000 0.469 158 G N -0.575 108.340 108.800 0.191 0.000 2.355 158 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 158 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 158 G C -1.614 173.354 174.900 0.112 0.000 1.507 158 G CA -0.781 44.464 45.100 0.242 0.000 0.823 158 G HN -0.009 nan 8.290 nan 0.000 0.569 159 I N 0.879 121.572 120.570 0.205 0.000 2.362 159 I HA 0.379 4.549 4.170 0.000 0.000 0.289 159 I C -0.246 175.957 176.117 0.143 0.000 0.994 159 I CA -0.678 60.712 61.300 0.150 0.000 1.158 159 I CB 1.702 39.843 38.000 0.234 0.000 1.315 159 I HN 0.176 nan 8.210 nan 0.000 0.451 160 L N 6.350 127.553 121.223 -0.034 0.000 2.265 160 L HA 0.334 4.674 4.340 0.000 0.000 0.288 160 L C 0.011 176.834 176.870 -0.078 0.000 1.058 160 L CA -0.267 54.563 54.840 -0.017 0.000 0.809 160 L CB 0.202 42.160 42.059 -0.169 0.000 1.179 160 L HN 0.504 nan 8.230 nan 0.000 0.429 161 H N 5.457 124.511 119.070 -0.026 0.000 2.541 161 H HA 0.489 5.045 4.556 0.000 0.000 0.316 161 H C -0.671 174.592 175.328 -0.108 0.000 1.043 161 H CA -0.479 55.512 56.048 -0.095 0.000 1.232 161 H CB 1.710 31.455 29.762 -0.029 0.000 1.406 161 H HN 0.412 nan 8.280 nan 0.000 0.469 162 I N 2.082 122.471 120.570 -0.302 0.000 2.545 162 I HA 0.543 4.713 4.170 0.000 0.000 0.292 162 I C 0.442 176.101 176.117 -0.763 0.000 1.040 162 I CA -0.386 60.709 61.300 -0.342 0.000 1.068 162 I CB 2.451 40.390 38.000 -0.101 0.000 1.251 162 I HN 0.677 nan 8.210 nan 0.000 0.424 163 G N 3.246 111.671 108.800 -0.626 0.000 2.495 163 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 163 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 163 G C -1.797 173.112 174.900 0.015 0.000 1.397 163 G CA -0.647 44.231 45.100 -0.370 0.000 0.790 163 G HN 0.295 nan 8.290 nan 0.000 0.486 164 Y N -0.542 119.869 120.300 0.186 0.000 2.330 164 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 164 Y C 0.658 176.767 175.900 0.348 0.000 1.278 164 Y CA 0.475 58.679 58.100 0.172 0.000 1.453 164 Y CB 0.909 39.364 38.460 -0.007 0.000 1.342 164 Y HN 0.607 nan 8.280 nan 0.000 0.590 165 F N -2.217 117.886 119.950 0.254 0.000 2.668 165 F HA 0.414 4.941 4.527 0.000 0.000 0.309 165 F C -0.254 175.591 175.800 0.074 0.000 1.117 165 F CA -1.165 56.926 58.000 0.151 0.000 0.951 165 F CB 0.961 40.025 39.000 0.106 0.000 1.323 165 F HN 0.360 nan 8.300 nan 0.000 0.451 166 D N 0.554 121.063 120.400 0.180 0.000 2.128 166 D HA -0.012 4.629 4.640 0.000 0.000 0.213 166 D C -0.242 176.139 176.300 0.135 0.000 0.983 166 D CA 1.062 55.102 54.000 0.066 0.000 0.889 166 D CB 0.276 41.130 40.800 0.090 0.000 1.018 166 D HN 0.417 nan 8.370 nan 0.000 0.448 167 K N 0.649 121.214 120.400 0.274 0.000 2.244 167 K HA 0.471 4.792 4.320 0.000 0.000 0.260 167 K C -1.189 175.639 176.600 0.381 0.000 0.951 167 K CA -0.509 55.943 56.287 0.274 0.000 0.826 167 K CB 1.845 34.429 32.500 0.140 0.000 1.108 167 K HN 0.058 nan 8.250 nan 0.000 0.433 168 A N 5.703 128.792 122.820 0.449 0.000 2.488 168 A HA 0.320 4.640 4.320 0.000 0.000 0.249 168 A C -2.175 175.483 177.584 0.122 0.000 1.083 168 A CA -0.959 51.246 52.037 0.281 0.000 0.768 168 A CB -0.420 18.869 19.000 0.482 0.000 1.017 168 A HN 0.490 nan 8.150 nan 0.000 0.496 169 P HA 0.104 nan 4.420 nan 0.000 0.268 169 P C -0.214 177.091 177.300 0.008 0.000 1.208 169 P CA -0.137 62.960 63.100 -0.004 0.000 0.777 169 P CB 0.407 32.075 31.700 -0.054 0.000 0.875 170 E N 0.624 120.825 120.200 0.002 0.000 2.414 170 E HA 0.172 4.522 4.350 0.000 0.000 0.263 170 E C 0.847 177.433 176.600 -0.023 0.000 1.000 170 E CA 0.365 56.765 56.400 -0.001 0.000 0.914 170 E CB 0.173 29.872 29.700 -0.002 0.000 0.948 170 E HN 0.506 nan 8.360 nan 0.000 0.444 171 G N 2.311 111.095 108.800 -0.026 0.000 2.432 171 G HA2 0.160 4.120 3.960 0.000 0.000 0.257 171 G HA3 0.160 4.120 3.960 0.000 0.000 0.257 171 G C -0.149 174.728 174.900 -0.037 0.000 1.238 171 G CA -0.407 44.665 45.100 -0.047 0.000 0.838 171 G HN 0.316 nan 8.290 nan 0.000 0.547 172 K N 1.461 121.834 120.400 -0.044 0.000 2.183 172 K HA 0.569 4.889 4.320 0.000 0.000 0.274 172 K C 0.507 177.086 176.600 -0.035 0.000 1.009 172 K CA -0.649 55.617 56.287 -0.036 0.000 0.888 172 K CB 1.033 33.510 32.500 -0.037 0.000 1.078 172 K HN 0.557 nan 8.250 nan 0.000 0.459 173 A N 4.474 127.278 122.820 -0.027 0.000 2.546 173 A HA 0.088 4.408 4.320 0.000 0.000 0.243 173 A C -0.147 177.421 177.584 -0.026 0.000 1.063 173 A CA 0.008 52.031 52.037 -0.024 0.000 0.757 173 A CB 0.176 19.166 19.000 -0.018 0.000 0.991 173 A HN 0.695 nan 8.150 nan 0.000 0.503 174 R N 1.505 121.989 120.500 -0.027 0.000 2.500 174 R HA 0.370 4.710 4.340 0.000 0.000 0.275 174 R C 0.040 176.328 176.300 -0.020 0.000 1.051 174 R CA -0.272 55.813 56.100 -0.026 0.000 1.088 174 R CB 0.391 30.674 30.300 -0.028 0.000 1.063 174 R HN 0.722 nan 8.270 nan 0.000 0.511 175 T N 4.315 118.858 114.554 -0.019 0.000 2.870 175 T HA 0.170 4.520 4.350 0.000 0.000 0.300 175 T C -2.083 172.610 174.700 -0.012 0.000 0.989 175 T CA -0.860 61.231 62.100 -0.015 0.000 1.139 175 T CB 0.447 69.307 68.868 -0.014 0.000 0.920 175 T HN 0.215 nan 8.240 nan 0.000 0.537 176 P HA 0.077 nan 4.420 nan 0.000 0.262 176 P C 0.881 178.177 177.300 -0.006 0.000 1.182 176 P CA -0.238 62.858 63.100 -0.008 0.000 0.761 176 P CB 0.340 32.036 31.700 -0.006 0.000 0.795 177 I N 3.870 124.437 120.570 -0.005 0.000 2.423 177 I HA -0.243 3.927 4.170 0.000 0.000 0.254 177 I C 1.838 177.953 176.117 -0.002 0.000 1.151 177 I CA 2.038 63.336 61.300 -0.004 0.000 1.421 177 I CB -0.706 37.293 38.000 -0.002 0.000 1.079 177 I HN 0.424 nan 8.210 nan 0.000 0.431 178 T N -2.326 112.227 114.554 -0.002 0.000 2.849 178 T HA -0.201 4.150 4.350 0.000 0.000 0.270 178 T C 1.606 176.305 174.700 -0.002 0.000 1.066 178 T CA 1.539 63.638 62.100 -0.001 0.000 1.130 178 T CB -0.663 68.205 68.868 -0.001 0.000 0.864 178 T HN 0.517 nan 8.240 nan 0.000 0.481 179 E N 0.744 120.942 120.200 -0.003 0.000 2.418 179 E HA 0.096 4.446 4.350 0.000 0.000 0.197 179 E C 0.559 177.156 176.600 -0.004 0.000 1.026 179 E CA 0.489 56.886 56.400 -0.004 0.000 0.862 179 E CB 0.155 29.852 29.700 -0.005 0.000 0.799 179 E HN 0.582 nan 8.360 nan 0.000 0.518 183 I N 3.861 124.433 120.570 0.004 0.000 2.330 183 I HA 0.406 4.576 4.170 0.000 0.000 0.289 183 I C -0.596 175.523 176.117 0.004 0.000 1.001 183 I CA -0.748 60.554 61.300 0.004 0.000 1.193 183 I CB 0.721 38.724 38.000 0.004 0.000 1.345 183 I HN 0.392 nan 8.210 nan 0.000 0.461 184 I N 6.323 126.896 120.570 0.005 0.000 2.330 184 I HA 0.194 4.364 4.170 0.000 0.000 0.286 184 I C 0.865 176.985 176.117 0.005 0.000 1.025 184 I CA 0.368 61.671 61.300 0.005 0.000 1.197 184 I CB 1.011 39.014 38.000 0.005 0.000 1.358 184 I HN 0.576 nan 8.210 nan 0.000 0.467 185 E N 3.769 123.971 120.200 0.004 0.000 2.511 185 E HA 0.354 4.705 4.350 0.000 0.000 0.209 185 E C 0.901 177.504 176.600 0.004 0.000 0.986 185 E CA 0.178 56.581 56.400 0.004 0.000 0.974 185 E CB 0.571 30.273 29.700 0.004 0.000 1.030 185 E HN 0.842 nan 8.360 nan 0.000 0.490 186 G N 0.000 108.802 108.800 0.004 0.000 5.446 186 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 186 G CA 0.000 45.102 45.100 0.004 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925