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 3bbo_1_J DATA FIRST_RESID 50 DATA SEQUENCE RKVILKEDVT DLGKQGQLLD VKAGFFRNFL LPTGKAQLMT PLLLKELKME DATA SEQUENCE DERIEAEKQR VKEEAQQLAM VFQTVGAFKV KRKGGKGKLI FGSVTAQDLV DATA SEQUENCE DIIKSQLQKD IDKRLVSLPE IRETGEYIAE LKLHPDVTAR VKINVFAN 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 50 R HA 0.000 nan 4.340 nan 0.000 0.208 50 R C 0.000 176.377 176.300 0.128 0.000 0.893 50 R CA 0.000 56.240 56.100 0.233 0.000 0.921 50 R CB 0.000 30.383 30.300 0.139 0.000 0.687 51 K N 2.179 122.609 120.400 0.050 0.000 2.621 51 K HA 0.398 4.718 4.320 -0.000 0.000 0.233 51 K C -0.295 176.219 176.600 -0.143 0.000 0.972 51 K CA -0.457 55.814 56.287 -0.026 0.000 0.988 51 K CB 2.102 34.592 32.500 -0.017 0.000 1.187 51 K HN 0.174 nan 8.250 nan 0.000 0.471 52 V N -1.130 118.699 119.914 -0.142 0.000 3.084 52 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 52 V C -0.398 175.633 176.094 -0.106 0.000 1.311 52 V CA -1.194 60.975 62.300 -0.218 0.000 1.062 52 V CB 2.085 33.686 31.823 -0.371 0.000 1.113 52 V HN 0.437 nan 8.190 nan 0.000 0.468 53 I N 1.821 122.329 120.570 -0.103 0.000 2.495 53 I HA 0.295 4.465 4.170 -0.000 0.000 0.277 53 I C 0.739 176.834 176.117 -0.037 0.000 1.045 53 I CA -0.560 60.707 61.300 -0.056 0.000 1.135 53 I CB 1.564 39.529 38.000 -0.058 0.000 1.241 53 I HN 0.511 nan 8.210 nan 0.000 0.469 54 L N 4.135 125.355 121.223 -0.005 0.000 1.970 54 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 54 L C 2.152 179.020 176.870 -0.003 0.000 1.071 54 L CA 1.805 56.654 54.840 0.015 0.000 0.751 54 L CB -1.163 40.923 42.059 0.046 0.000 0.889 54 L HN 0.768 nan 8.230 nan 0.000 0.432 55 K N -0.388 120.010 120.400 -0.004 0.000 11.134 55 K HA -0.283 4.037 4.320 -0.000 0.000 0.527 55 K C 0.391 176.989 176.600 -0.004 0.000 0.391 55 K CA 2.025 58.307 56.287 -0.009 0.000 1.928 55 K CB -1.252 31.237 32.500 -0.020 0.000 0.781 55 K HN 0.262 nan 8.250 nan 0.000 1.243 56 E N 2.546 122.742 120.200 -0.008 0.000 1.858 56 E HA 0.099 4.449 4.350 -0.000 0.000 0.267 56 E C -0.748 175.859 176.600 0.012 0.000 1.215 56 E CA 0.138 56.535 56.400 -0.004 0.000 0.952 56 E CB 0.114 29.804 29.700 -0.017 0.000 1.058 56 E HN 0.331 nan 8.360 nan 0.000 0.407 57 D N 1.874 122.285 120.400 0.018 0.000 2.412 57 D HA 0.023 4.663 4.640 -0.000 0.000 0.257 57 D C -0.884 175.439 176.300 0.038 0.000 1.217 57 D CA 0.109 54.128 54.000 0.031 0.000 0.897 57 D CB 0.450 41.265 40.800 0.025 0.000 1.132 57 D HN -0.037 nan 8.370 nan 0.000 0.493 58 V N 4.176 124.126 119.914 0.060 0.000 2.501 58 V HA 0.188 4.307 4.120 -0.000 0.000 0.277 58 V C 0.329 176.479 176.094 0.094 0.000 1.004 58 V CA -0.207 62.135 62.300 0.070 0.000 0.862 58 V CB 1.005 32.873 31.823 0.074 0.000 1.035 58 V HN 0.905 nan 8.190 nan 0.000 0.448 59 T N -0.209 114.386 114.554 0.068 0.000 3.897 59 T HA -0.240 4.110 4.350 -0.000 0.000 0.353 59 T C -0.305 174.431 174.700 0.061 0.000 0.758 59 T CA 1.489 63.625 62.100 0.060 0.000 1.883 59 T CB -1.237 67.671 68.868 0.068 0.000 1.849 59 T HN 0.806 nan 8.240 nan 0.000 0.791 60 D N -0.151 120.287 120.400 0.062 0.000 2.819 60 D HA 0.429 5.069 4.640 -0.000 0.000 0.232 60 D C -0.134 176.190 176.300 0.040 0.000 1.160 60 D CA -0.987 53.048 54.000 0.059 0.000 0.858 60 D CB 1.392 42.261 40.800 0.115 0.000 1.610 60 D HN 0.162 nan 8.370 nan 0.000 0.481 61 L N 2.844 124.082 121.223 0.026 0.000 2.451 61 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 61 L C 0.933 177.821 176.870 0.029 0.000 1.258 61 L CA 0.478 55.330 54.840 0.020 0.000 1.132 61 L CB -0.034 42.032 42.059 0.010 0.000 1.361 61 L HN 0.562 nan 8.230 nan 0.000 0.438 62 G N 1.804 110.622 108.800 0.030 0.000 2.226 62 G HA2 0.211 4.171 3.960 -0.000 0.000 0.257 62 G HA3 0.211 4.171 3.960 -0.000 0.000 0.257 62 G C -1.153 173.764 174.900 0.028 0.000 1.732 62 G CA -1.049 44.068 45.100 0.029 0.000 0.914 62 G HN 0.186 nan 8.290 nan 0.000 0.742 63 K N 1.364 121.775 120.400 0.019 0.000 2.328 63 K HA 0.631 4.951 4.320 -0.000 0.000 0.246 63 K C 0.021 176.626 176.600 0.009 0.000 0.955 63 K CA -0.974 55.322 56.287 0.015 0.000 0.817 63 K CB 1.805 34.311 32.500 0.011 0.000 1.208 63 K HN 0.407 nan 8.250 nan 0.000 0.432 64 Q N -0.219 119.584 119.800 0.005 0.000 2.457 64 Q HA -0.190 4.150 4.340 -0.000 0.000 0.283 64 Q C 0.004 176.002 176.000 -0.002 0.000 1.234 64 Q CA 1.404 57.207 55.803 -0.000 0.000 0.877 64 Q CB -2.139 26.598 28.738 -0.001 0.000 1.250 64 Q HN 1.106 nan 8.270 nan 0.000 0.481 65 G N 0.107 108.907 108.800 0.001 0.000 2.981 65 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 65 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 65 G C -0.539 174.362 174.900 0.002 0.000 1.068 65 G CA -0.197 44.901 45.100 -0.003 0.000 0.806 65 G HN 0.248 nan 8.290 nan 0.000 0.568 66 Q N 0.704 120.507 119.800 0.006 0.000 2.257 66 Q HA 0.543 4.883 4.340 -0.000 0.000 0.255 66 Q C 1.131 177.132 176.000 0.002 0.000 0.920 66 Q CA -0.630 55.179 55.803 0.010 0.000 0.927 66 Q CB 1.497 30.250 28.738 0.024 0.000 1.229 66 Q HN 0.558 nan 8.270 nan 0.000 0.433 67 L N 2.795 124.019 121.223 0.002 0.000 2.667 67 L HA 0.314 4.654 4.340 -0.000 0.000 0.232 67 L C 0.022 176.894 176.870 0.003 0.000 1.138 67 L CA 0.153 54.992 54.840 -0.002 0.000 0.921 67 L CB 0.258 42.315 42.059 -0.003 0.000 1.180 67 L HN 0.444 nan 8.230 nan 0.000 0.487 68 L N -0.811 120.418 121.223 0.010 0.000 2.323 68 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 68 L C -0.147 176.737 176.870 0.023 0.000 1.012 68 L CA -0.759 54.089 54.840 0.014 0.000 0.820 68 L CB 1.897 43.965 42.059 0.014 0.000 1.334 68 L HN -0.092 nan 8.230 nan 0.000 0.427 69 D N 2.074 122.490 120.400 0.026 0.000 2.730 69 D HA -0.051 4.589 4.640 -0.000 0.000 0.225 69 D C -0.840 175.490 176.300 0.050 0.000 1.107 69 D CA 0.754 54.777 54.000 0.039 0.000 0.837 69 D CB 0.849 41.670 40.800 0.034 0.000 1.171 69 D HN 0.329 nan 8.370 nan 0.000 0.498 70 V N 3.791 123.752 119.914 0.077 0.000 3.158 70 V HA 0.336 4.456 4.120 -0.000 0.000 0.311 70 V C -0.246 175.930 176.094 0.136 0.000 1.181 70 V CA -0.929 61.431 62.300 0.100 0.000 1.054 70 V CB 2.147 34.041 31.823 0.119 0.000 1.085 70 V HN 0.539 nan 8.190 nan 0.000 0.446 71 K N 1.494 121.976 120.400 0.137 0.000 2.339 71 K HA 0.477 4.797 4.320 -0.000 0.000 0.260 71 K C -0.097 176.631 176.600 0.213 0.000 0.989 71 K CA 0.562 56.923 56.287 0.123 0.000 0.888 71 K CB 0.312 32.847 32.500 0.058 0.000 0.983 71 K HN 0.954 nan 8.250 nan 0.000 0.515 72 A N -1.188 121.688 122.820 0.093 0.000 2.479 72 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 72 A C 0.562 178.020 177.584 -0.210 0.000 1.121 72 A CA -0.065 51.949 52.037 -0.038 0.000 0.743 72 A CB 1.480 20.492 19.000 0.020 0.000 1.323 72 A HN 0.765 nan 8.150 nan 0.000 0.415 73 G N -1.238 107.245 108.800 -0.528 0.000 2.166 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 73 G C 0.273 175.062 174.900 -0.186 0.000 0.986 73 G CA 1.218 46.109 45.100 -0.349 0.000 0.683 73 G HN 1.633 nan 8.290 nan 0.000 0.527 74 F N 0.402 120.106 119.950 -0.411 0.000 2.682 74 F HA 0.482 5.009 4.527 -0.000 0.000 0.308 74 F C 1.419 177.275 175.800 0.094 0.000 1.093 74 F CA -0.430 57.523 58.000 -0.077 0.000 1.244 74 F CB 0.314 39.339 39.000 0.041 0.000 1.052 74 F HN 0.220 nan 8.300 nan 0.000 0.573 75 F N -2.080 117.901 119.950 0.053 0.000 2.880 75 F HA 0.417 4.944 4.527 -0.000 0.000 0.346 75 F C 1.807 177.602 175.800 -0.009 0.000 1.054 75 F CA -0.261 57.715 58.000 -0.039 0.000 1.151 75 F CB -0.874 38.122 39.000 -0.007 0.000 1.066 75 F HN -0.199 nan 8.300 nan 0.000 0.566 76 R N 1.457 121.924 120.500 -0.056 0.000 2.193 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 76 R C 0.015 176.352 176.300 0.063 0.000 1.110 76 R CA 1.550 57.688 56.100 0.063 0.000 0.988 76 R CB -0.135 30.119 30.300 -0.078 0.000 0.871 76 R HN 0.349 nan 8.270 nan 0.000 0.458 77 N N -1.064 117.665 118.700 0.049 0.000 2.926 77 N HA 0.012 4.751 4.740 -0.000 0.000 0.201 77 N C -1.537 174.057 175.510 0.140 0.000 1.419 77 N CA -0.033 53.056 53.050 0.065 0.000 0.838 77 N CB 0.248 38.757 38.487 0.038 0.000 1.534 77 N HN 0.163 nan 8.380 nan 0.000 0.569 78 F N 0.819 120.705 119.950 -0.106 0.000 1.846 78 F HA 0.137 4.664 4.527 -0.000 0.000 0.241 78 F C 0.305 175.998 175.800 -0.178 0.000 1.280 78 F CA -0.074 57.827 58.000 -0.165 0.000 1.195 78 F CB -0.560 38.270 39.000 -0.282 0.000 2.104 78 F HN -0.013 nan 8.300 nan 0.000 0.103 79 L N 2.249 123.093 121.223 -0.632 0.000 2.012 79 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 79 L C 2.134 178.824 176.870 -0.299 0.000 1.073 79 L CA 2.522 56.980 54.840 -0.638 0.000 0.748 79 L CB -1.162 40.659 42.059 -0.396 0.000 0.891 79 L HN 0.641 nan 8.230 nan 0.000 0.431 80 L N 0.544 121.694 121.223 -0.121 0.000 1.976 80 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 80 L C -1.165 175.656 176.870 -0.082 0.000 1.071 80 L CA 0.631 55.432 54.840 -0.064 0.000 0.746 80 L CB -1.167 40.906 42.059 0.024 0.000 0.890 80 L HN 0.195 nan 8.230 nan 0.000 0.432 81 P HA 0.027 nan 4.420 nan 0.000 0.276 81 P C -0.130 177.116 177.300 -0.091 0.000 1.235 81 P CA 0.854 63.921 63.100 -0.055 0.000 0.772 81 P CB 0.639 32.329 31.700 -0.016 0.000 0.871 82 T N 0.287 114.799 114.554 -0.071 0.000 3.897 82 T HA -0.177 4.173 4.350 -0.000 0.000 0.353 82 T C 0.696 175.322 174.700 -0.123 0.000 0.758 82 T CA 1.034 63.090 62.100 -0.074 0.000 1.883 82 T CB -2.336 66.503 68.868 -0.049 0.000 1.849 82 T HN 0.754 nan 8.240 nan 0.000 0.791 83 G N 0.280 108.991 108.800 -0.149 0.000 3.341 83 G HA2 0.597 4.557 3.960 -0.000 0.000 0.186 83 G HA3 0.597 4.557 3.960 -0.000 0.000 0.186 83 G C -1.245 173.569 174.900 -0.143 0.000 1.430 83 G CA -0.826 44.154 45.100 -0.198 0.000 0.961 83 G HN 0.469 nan 8.290 nan 0.000 0.767 84 K N 1.225 121.534 120.400 -0.152 0.000 2.425 84 K HA 0.716 5.036 4.320 -0.000 0.000 0.259 84 K C -0.230 176.316 176.600 -0.090 0.000 0.978 84 K CA -0.264 55.962 56.287 -0.101 0.000 0.883 84 K CB 1.724 34.172 32.500 -0.087 0.000 1.110 84 K HN 0.580 nan 8.250 nan 0.000 0.436 85 A N 4.063 126.840 122.820 -0.072 0.000 2.500 85 A HA -0.001 4.319 4.320 -0.000 0.000 0.285 85 A C 0.225 177.764 177.584 -0.075 0.000 1.183 85 A CA 0.341 52.338 52.037 -0.067 0.000 0.851 85 A CB -0.249 18.719 19.000 -0.053 0.000 1.091 85 A HN 0.795 nan 8.150 nan 0.000 0.521 86 Q N 1.701 121.443 119.800 -0.097 0.000 2.349 86 Q HA 0.489 4.829 4.340 -0.000 0.000 0.455 86 Q C -0.219 175.695 176.000 -0.143 0.000 1.031 86 Q CA -0.552 55.175 55.803 -0.126 0.000 0.693 86 Q CB -0.085 28.545 28.738 -0.179 0.000 3.634 86 Q HN 0.717 nan 8.270 nan 0.000 0.358 87 L N 1.583 122.673 121.223 -0.222 0.000 3.721 87 L HA -0.176 4.164 4.340 -0.000 0.000 0.625 87 L C -0.094 176.693 176.870 -0.138 0.000 1.186 87 L CA -0.258 54.465 54.840 -0.195 0.000 0.961 87 L CB -1.261 40.725 42.059 -0.122 0.000 1.418 87 L HN 0.588 nan 8.230 nan 0.000 0.838 88 M N 2.589 122.099 119.600 -0.150 0.000 3.445 88 M HA 0.115 4.595 4.480 -0.000 0.000 0.224 88 M C 0.891 177.148 176.300 -0.072 0.000 1.551 88 M CA 0.404 55.647 55.300 -0.095 0.000 1.671 88 M CB -0.133 32.416 32.600 -0.086 0.000 1.159 88 M HN 0.491 nan 8.290 nan 0.000 0.547 89 T N 0.061 114.579 114.554 -0.060 0.000 2.945 89 T HA 0.519 4.869 4.350 -0.000 0.000 0.286 89 T C -2.230 172.452 174.700 -0.031 0.000 1.025 89 T CA -1.869 60.206 62.100 -0.042 0.000 1.039 89 T CB 1.310 70.154 68.868 -0.039 0.000 1.068 89 T HN 0.201 nan 8.240 nan 0.000 0.497 90 P HA -0.046 nan 4.420 nan 0.000 0.222 90 P C 1.011 178.301 177.300 -0.017 0.000 1.142 90 P CA 0.645 63.735 63.100 -0.017 0.000 0.788 90 P CB -0.100 31.592 31.700 -0.012 0.000 0.767 91 L N -2.760 118.452 121.223 -0.019 0.000 2.209 91 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 91 L C 1.830 178.688 176.870 -0.021 0.000 1.094 91 L CA 1.549 56.379 54.840 -0.018 0.000 0.790 91 L CB -1.086 40.962 42.059 -0.018 0.000 0.932 91 L HN -0.070 nan 8.230 nan 0.000 0.447 92 L N -1.739 119.468 121.223 -0.027 0.000 2.585 92 L HA 0.124 4.464 4.340 -0.000 0.000 0.226 92 L C 1.952 178.806 176.870 -0.027 0.000 1.113 92 L CA 0.667 55.489 54.840 -0.029 0.000 0.876 92 L CB -0.449 41.587 42.059 -0.039 0.000 1.072 92 L HN 0.098 nan 8.230 nan 0.000 0.468 93 L N -0.593 120.615 121.223 -0.025 0.000 2.005 93 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 93 L C 2.403 179.263 176.870 -0.016 0.000 1.072 93 L CA 1.092 55.919 54.840 -0.021 0.000 0.744 93 L CB -0.526 41.522 42.059 -0.018 0.000 0.895 93 L HN 0.182 nan 8.230 nan 0.000 0.433 94 K N 0.434 120.826 120.400 -0.014 0.000 2.147 94 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 94 K C 1.861 178.454 176.600 -0.012 0.000 1.049 94 K CA 1.239 57.519 56.287 -0.011 0.000 0.936 94 K CB -0.289 32.205 32.500 -0.010 0.000 0.722 94 K HN 0.481 nan 8.250 nan 0.000 0.446 95 E N 0.878 121.069 120.200 -0.014 0.000 2.107 95 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 95 E C 2.087 178.677 176.600 -0.015 0.000 0.982 95 E CA 0.352 56.743 56.400 -0.015 0.000 0.809 95 E CB -0.117 29.573 29.700 -0.017 0.000 0.756 95 E HN 0.162 nan 8.360 nan 0.000 0.459 96 L N 1.569 122.782 121.223 -0.017 0.000 2.046 96 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 96 L C 2.533 179.395 176.870 -0.013 0.000 1.077 96 L CA 1.409 56.239 54.840 -0.017 0.000 0.747 96 L CB -0.097 41.950 42.059 -0.020 0.000 0.896 96 L HN -0.001 nan 8.230 nan 0.000 0.432 97 K N 0.004 120.397 120.400 -0.012 0.000 2.063 97 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 97 K C 1.966 178.561 176.600 -0.008 0.000 1.048 97 K CA 1.921 58.203 56.287 -0.009 0.000 0.928 97 K CB -0.175 32.320 32.500 -0.008 0.000 0.713 97 K HN 0.361 nan 8.250 nan 0.000 0.442 98 M N 0.371 119.966 119.600 -0.008 0.000 2.706 98 M HA -0.116 4.364 4.480 -0.000 0.000 0.251 98 M C 1.561 177.857 176.300 -0.007 0.000 1.070 98 M CA 1.141 56.437 55.300 -0.007 0.000 1.073 98 M CB 0.011 32.606 32.600 -0.007 0.000 1.449 98 M HN 0.255 nan 8.290 nan 0.000 0.531 99 E N -0.064 120.130 120.200 -0.008 0.000 2.473 99 E HA -0.060 4.290 4.350 -0.000 0.000 0.204 99 E C 0.744 177.339 176.600 -0.007 0.000 0.994 99 E CA 0.303 56.698 56.400 -0.009 0.000 0.945 99 E CB 0.595 30.288 29.700 -0.011 0.000 0.990 99 E HN 0.422 nan 8.360 nan 0.000 0.493 100 D N 0.205 120.601 120.400 -0.007 0.000 2.531 100 D HA -0.084 4.556 4.640 -0.000 0.000 0.263 100 D C 1.520 177.818 176.300 -0.004 0.000 1.057 100 D CA 0.432 54.429 54.000 -0.005 0.000 0.909 100 D CB 0.095 40.892 40.800 -0.006 0.000 1.236 100 D HN 0.326 nan 8.370 nan 0.000 0.494 101 E N 1.801 121.999 120.200 -0.003 0.000 2.153 101 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 101 E C 1.628 178.227 176.600 -0.001 0.000 0.988 101 E CA 0.812 57.211 56.400 -0.002 0.000 0.811 101 E CB -0.245 29.454 29.700 -0.002 0.000 0.746 101 E HN 0.105 nan 8.360 nan 0.000 0.466 102 R N 0.093 120.592 120.500 -0.001 0.000 2.307 102 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 102 R C 1.425 177.725 176.300 0.000 0.000 1.000 102 R CA 0.353 56.452 56.100 -0.000 0.000 1.023 102 R CB 0.167 30.466 30.300 -0.001 0.000 0.908 102 R HN 0.286 nan 8.270 nan 0.000 0.473 103 I N 0.250 120.819 120.570 -0.001 0.000 3.860 103 I HA -0.027 4.143 4.170 -0.000 0.000 0.319 103 I C 1.966 178.083 176.117 0.000 0.000 1.279 103 I CA 0.712 62.011 61.300 -0.001 0.000 1.220 103 I CB -0.150 37.848 38.000 -0.003 0.000 1.027 103 I HN 0.130 nan 8.210 nan 0.000 0.428 104 E N 1.695 121.896 120.200 0.001 0.000 2.340 104 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 104 E C 2.039 178.642 176.600 0.005 0.000 0.961 104 E CA 0.694 57.096 56.400 0.003 0.000 0.905 104 E CB 0.552 30.253 29.700 0.002 0.000 0.884 104 E HN 0.237 nan 8.360 nan 0.000 0.491 105 A N 1.305 124.128 122.820 0.005 0.000 2.084 105 A HA -0.190 4.129 4.320 -0.000 0.000 0.221 105 A C 1.706 179.296 177.584 0.011 0.000 1.161 105 A CA 1.583 53.625 52.037 0.007 0.000 0.653 105 A CB -0.487 18.516 19.000 0.006 0.000 0.802 105 A HN 0.125 nan 8.150 nan 0.000 0.457 106 E N -0.658 119.549 120.200 0.012 0.000 2.463 106 E HA -0.099 4.251 4.350 -0.000 0.000 0.201 106 E C 1.683 178.296 176.600 0.022 0.000 1.045 106 E CA 1.151 57.562 56.400 0.018 0.000 0.872 106 E CB -0.085 29.625 29.700 0.017 0.000 0.797 106 E HN 0.592 nan 8.360 nan 0.000 0.538 107 K N 0.382 120.792 120.400 0.017 0.000 2.361 107 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 107 K C 1.312 177.922 176.600 0.016 0.000 1.032 107 K CA 0.531 56.828 56.287 0.018 0.000 1.048 107 K CB 0.389 32.897 32.500 0.013 0.000 0.842 107 K HN 0.223 nan 8.250 nan 0.000 0.526 108 Q N -1.970 117.839 119.800 0.014 0.000 2.185 108 Q HA 0.233 4.573 4.340 -0.000 0.000 0.234 108 Q C 1.628 177.635 176.000 0.012 0.000 0.819 108 Q CA -0.337 55.474 55.803 0.012 0.000 0.961 108 Q CB 0.501 29.244 28.738 0.009 0.000 1.140 108 Q HN 0.061 nan 8.270 nan 0.000 0.492 109 R N 0.308 120.816 120.500 0.014 0.000 2.411 109 R HA 0.173 4.513 4.340 -0.000 0.000 0.176 109 R C 1.764 178.074 176.300 0.017 0.000 1.072 109 R CA 0.737 56.845 56.100 0.014 0.000 1.132 109 R CB 0.243 30.550 30.300 0.012 0.000 1.203 109 R HN 0.059 nan 8.270 nan 0.000 0.537 110 V N 3.077 123.005 119.914 0.023 0.000 2.392 110 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 110 V C 2.076 178.190 176.094 0.034 0.000 1.059 110 V CA 1.690 64.010 62.300 0.033 0.000 1.051 110 V CB -0.406 31.446 31.823 0.048 0.000 0.658 110 V HN 0.280 nan 8.190 nan 0.000 0.455 111 K N -0.123 120.298 120.400 0.035 0.000 2.147 111 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 111 K C 2.133 178.740 176.600 0.011 0.000 1.049 111 K CA 1.010 57.316 56.287 0.031 0.000 0.936 111 K CB -0.359 32.160 32.500 0.031 0.000 0.722 111 K HN 0.477 nan 8.250 nan 0.000 0.446 112 E N 1.867 122.073 120.200 0.010 0.000 2.047 112 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 112 E C 0.877 177.477 176.600 -0.000 0.000 0.987 112 E CA 1.009 57.412 56.400 0.006 0.000 0.799 112 E CB 0.150 29.855 29.700 0.009 0.000 0.752 112 E HN 0.543 nan 8.360 nan 0.000 0.449 113 E N -0.773 119.426 120.200 -0.001 0.000 2.321 113 E HA 0.224 4.574 4.350 -0.000 0.000 0.189 113 E C 0.675 177.255 176.600 -0.033 0.000 1.125 113 E CA 0.433 56.829 56.400 -0.007 0.000 1.005 113 E CB 0.319 30.020 29.700 0.000 0.000 1.140 113 E HN 0.185 nan 8.360 nan 0.000 0.457 114 A N 0.418 123.209 122.820 -0.048 0.000 2.574 114 A HA -0.007 4.313 4.320 -0.000 0.000 0.170 114 A C 1.759 179.287 177.584 -0.093 0.000 1.617 114 A CA 0.077 52.047 52.037 -0.113 0.000 1.189 114 A CB 0.077 18.973 19.000 -0.173 0.000 1.496 114 A HN 0.199 nan 8.150 nan 0.000 0.505 115 Q N 0.597 120.371 119.800 -0.042 0.000 2.269 115 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 115 Q C 1.814 177.809 176.000 -0.008 0.000 0.946 115 Q CA 1.253 57.042 55.803 -0.023 0.000 0.877 115 Q CB -0.095 28.640 28.738 -0.004 0.000 0.963 115 Q HN 0.829 nan 8.270 nan 0.000 0.472 116 Q N -0.022 119.778 119.800 -0.001 0.000 2.500 116 Q HA -0.132 4.208 4.340 -0.000 0.000 0.213 116 Q C 1.787 177.812 176.000 0.042 0.000 0.974 116 Q CA 0.530 56.346 55.803 0.023 0.000 0.918 116 Q CB -0.245 28.510 28.738 0.027 0.000 0.980 116 Q HN 0.311 nan 8.270 nan 0.000 0.505 117 L N 1.377 122.603 121.223 0.005 0.000 2.042 117 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 117 L C 2.323 179.227 176.870 0.057 0.000 1.076 117 L CA 2.222 57.057 54.840 -0.007 0.000 0.749 117 L CB -0.801 41.200 42.059 -0.097 0.000 0.893 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 A N -1.486 121.360 122.820 0.043 0.000 2.119 118 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 118 A C 2.054 179.695 177.584 0.095 0.000 1.153 118 A CA 1.509 53.586 52.037 0.067 0.000 0.692 118 A CB -0.375 18.647 19.000 0.036 0.000 0.799 118 A HN 0.467 nan 8.150 nan 0.000 0.458 119 M N -1.321 118.332 119.600 0.089 0.000 2.299 119 M HA 0.022 4.502 4.480 -0.000 0.000 0.264 119 M C 2.239 178.603 176.300 0.106 0.000 1.095 119 M CA 1.149 56.497 55.300 0.080 0.000 1.165 119 M CB -1.367 31.265 32.600 0.054 0.000 1.349 119 M HN 0.275 nan 8.290 nan 0.000 0.446 120 V N 0.144 120.153 119.914 0.159 0.000 2.490 120 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 120 V C 0.040 176.248 176.094 0.189 0.000 1.061 120 V CA 1.362 63.776 62.300 0.190 0.000 1.064 120 V CB -0.205 31.799 31.823 0.300 0.000 0.670 120 V HN 0.203 nan 8.190 nan 0.000 0.461 121 F N 1.295 121.270 119.950 0.041 0.000 2.307 121 F HA 0.468 4.995 4.527 -0.000 0.000 0.369 121 F C 0.726 176.570 175.800 0.073 0.000 1.076 121 F CA -0.046 57.998 58.000 0.074 0.000 1.149 121 F CB 1.073 40.127 39.000 0.089 0.000 1.410 121 F HN 0.371 nan 8.300 nan 0.000 0.481 122 Q N -0.814 119.075 119.800 0.148 0.000 2.093 122 Q HA 0.021 4.360 4.340 -0.000 0.000 0.188 122 Q C 0.747 176.793 176.000 0.076 0.000 0.697 122 Q CA 0.538 56.411 55.803 0.117 0.000 0.827 122 Q CB 0.180 28.972 28.738 0.089 0.000 1.250 122 Q HN 0.373 nan 8.270 nan 0.000 0.413 123 T N -1.138 113.433 114.554 0.029 0.000 3.069 123 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 123 T C 0.584 175.267 174.700 -0.027 0.000 1.053 123 T CA 0.190 62.294 62.100 0.006 0.000 0.964 123 T CB 0.680 69.542 68.868 -0.010 0.000 1.005 123 T HN 0.189 nan 8.240 nan 0.000 0.532 124 V N 2.480 122.364 119.914 -0.050 0.000 2.901 124 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 124 V C 1.179 177.215 176.094 -0.096 0.000 1.084 124 V CA 0.005 62.223 62.300 -0.137 0.000 1.184 124 V CB 0.144 31.829 31.823 -0.230 0.000 0.941 124 V HN 0.629 nan 8.190 nan 0.000 0.493 125 G N 4.385 113.083 108.800 -0.170 0.000 2.690 125 G HA2 0.412 4.372 3.960 -0.000 0.000 0.239 125 G HA3 0.412 4.372 3.960 -0.000 0.000 0.239 125 G C 0.237 175.061 174.900 -0.127 0.000 1.233 125 G CA -0.082 44.940 45.100 -0.130 0.000 0.847 125 G HN 1.689 nan 8.290 nan 0.000 0.588 126 A N 0.050 122.864 122.820 -0.010 0.000 2.511 126 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 126 A C -0.368 177.263 177.584 0.078 0.000 1.069 126 A CA -0.130 51.979 52.037 0.120 0.000 0.763 126 A CB -0.143 18.922 19.000 0.108 0.000 1.001 126 A HN 0.450 nan 8.150 nan 0.000 0.498 127 F N 1.960 121.944 119.950 0.056 0.000 2.434 127 F HA 0.222 4.749 4.527 -0.000 0.000 0.358 127 F C 0.896 176.743 175.800 0.078 0.000 1.136 127 F CA 0.228 58.267 58.000 0.066 0.000 1.157 127 F CB 0.717 39.768 39.000 0.085 0.000 1.167 127 F HN 0.436 nan 8.300 nan 0.000 0.539 128 K N 3.262 123.760 120.400 0.164 0.000 2.244 128 K HA 0.398 4.718 4.320 -0.000 0.000 0.263 128 K C -0.810 175.870 176.600 0.133 0.000 1.103 128 K CA -0.381 55.989 56.287 0.139 0.000 0.966 128 K CB 1.509 34.047 32.500 0.063 0.000 1.429 128 K HN 0.411 nan 8.250 nan 0.000 0.434 129 V N 3.954 123.972 119.914 0.175 0.000 2.376 129 V HA 0.223 4.342 4.120 -0.000 0.000 0.287 129 V C -0.960 175.225 176.094 0.152 0.000 1.015 129 V CA -0.841 61.546 62.300 0.146 0.000 0.834 129 V CB 0.922 32.836 31.823 0.152 0.000 1.001 129 V HN 0.552 nan 8.190 nan 0.000 0.428 130 K N 6.430 126.906 120.400 0.127 0.000 2.316 130 K HA 0.358 4.678 4.320 -0.000 0.000 0.289 130 K C 0.604 177.273 176.600 0.114 0.000 1.070 130 K CA -0.329 56.043 56.287 0.141 0.000 0.928 130 K CB 0.737 33.312 32.500 0.126 0.000 1.039 130 K HN 0.778 nan 8.250 nan 0.000 0.480 131 R N 2.274 122.851 120.500 0.129 0.000 2.702 131 R HA 0.117 4.457 4.340 -0.000 0.000 0.314 131 R C -0.666 175.716 176.300 0.136 0.000 1.152 131 R CA -0.751 55.416 56.100 0.113 0.000 1.097 131 R CB 0.015 30.377 30.300 0.103 0.000 1.343 131 R HN 0.281 nan 8.270 nan 0.000 0.575 132 K N 0.457 120.928 120.400 0.118 0.000 5.829 132 K HA -0.112 4.208 4.320 -0.000 0.000 0.459 132 K C -0.369 176.366 176.600 0.226 0.000 1.139 132 K CA 1.152 57.502 56.287 0.106 0.000 1.349 132 K CB -1.442 31.102 32.500 0.074 0.000 1.801 132 K HN 0.712 nan 8.250 nan 0.000 0.385 133 G N 1.217 110.122 108.800 0.176 0.000 2.356 133 G HA2 0.623 4.583 3.960 -0.000 0.000 0.312 133 G HA3 0.623 4.583 3.960 -0.000 0.000 0.312 133 G C 0.612 175.648 174.900 0.226 0.000 1.096 133 G CA 0.293 45.514 45.100 0.200 0.000 0.950 133 G HN 0.673 nan 8.290 nan 0.000 0.428 134 G N 0.846 109.875 108.800 0.382 0.000 3.008 134 G HA2 0.449 4.409 3.960 -0.000 0.000 0.148 134 G HA3 0.449 4.409 3.960 -0.000 0.000 0.148 134 G C 0.166 175.231 174.900 0.275 0.000 1.184 134 G CA -0.331 45.019 45.100 0.417 0.000 1.087 134 G HN 0.606 nan 8.290 nan 0.000 0.602 135 K N -0.306 120.259 120.400 0.276 0.000 3.020 135 K HA -0.237 4.083 4.320 -0.000 0.000 0.266 135 K C 1.329 177.946 176.600 0.029 0.000 1.067 135 K CA 1.181 57.481 56.287 0.021 0.000 0.780 135 K CB -1.507 30.865 32.500 -0.214 0.000 1.220 135 K HN 2.114 nan 8.250 nan 0.000 0.483 136 G N -0.190 108.650 108.800 0.068 0.000 2.363 136 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.238 136 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.238 136 G C 0.851 175.769 174.900 0.029 0.000 1.062 136 G CA 1.295 46.419 45.100 0.039 0.000 0.629 136 G HN 0.341 nan 8.290 nan 0.000 0.514 137 K N -1.660 118.756 120.400 0.027 0.000 2.400 137 K HA 0.369 4.689 4.320 -0.000 0.000 0.155 137 K C 0.930 177.544 176.600 0.024 0.000 1.954 137 K CA 0.571 56.869 56.287 0.020 0.000 1.203 137 K CB -0.465 32.038 32.500 0.005 0.000 2.000 137 K HN 0.319 nan 8.250 nan 0.000 0.532 138 L N 1.442 122.669 121.223 0.006 0.000 2.739 138 L HA 0.483 4.823 4.340 -0.000 0.000 0.175 138 L C 1.052 177.942 176.870 0.033 0.000 1.140 138 L CA -0.018 54.817 54.840 -0.008 0.000 1.033 138 L CB -0.184 41.829 42.059 -0.075 0.000 1.834 138 L HN 0.317 nan 8.230 nan 0.000 0.498 139 I N -5.748 114.822 120.570 -0.001 0.000 3.354 139 I HA 0.403 4.573 4.170 -0.000 0.000 0.316 139 I C -0.509 175.610 176.117 0.004 0.000 1.182 139 I CA -0.563 60.813 61.300 0.126 0.000 0.942 139 I CB 1.960 40.046 38.000 0.144 0.000 1.299 139 I HN 0.258 nan 8.210 nan 0.000 0.473 140 F N 0.919 120.886 119.950 0.028 0.000 2.537 140 F HA 0.424 4.951 4.527 -0.000 0.000 0.277 140 F C 1.846 177.657 175.800 0.018 0.000 1.013 140 F CA 0.343 58.356 58.000 0.022 0.000 1.332 140 F CB -0.676 38.338 39.000 0.022 0.000 1.108 140 F HN 0.610 nan 8.300 nan 0.000 0.679 141 G N 0.571 109.513 108.800 0.237 0.000 2.554 141 G HA2 0.321 4.281 3.960 -0.000 0.000 0.238 141 G HA3 0.321 4.281 3.960 -0.000 0.000 0.238 141 G C -0.382 174.563 174.900 0.074 0.000 1.259 141 G CA -0.170 45.006 45.100 0.127 0.000 0.843 141 G HN 0.139 nan 8.290 nan 0.000 0.582 142 S N -0.888 114.838 115.700 0.044 0.000 2.472 142 S HA 0.567 5.037 4.470 -0.000 0.000 0.303 142 S C -0.390 174.206 174.600 -0.007 0.000 1.099 142 S CA -0.542 57.666 58.200 0.014 0.000 1.077 142 S CB 1.943 65.149 63.200 0.011 0.000 1.031 142 S HN 0.494 nan 8.310 nan 0.000 0.487 143 V N 2.944 122.838 119.914 -0.034 0.000 2.482 143 V HA 0.482 4.601 4.120 -0.000 0.000 0.295 143 V C 0.749 176.801 176.094 -0.069 0.000 1.026 143 V CA -0.566 61.695 62.300 -0.064 0.000 0.856 143 V CB 1.268 33.016 31.823 -0.126 0.000 1.001 143 V HN 1.118 nan 8.190 nan 0.000 0.424 144 T N 0.469 114.991 114.554 -0.054 0.000 3.057 144 T HA 0.477 4.827 4.350 -0.000 0.000 0.254 144 T C 0.844 175.515 174.700 -0.047 0.000 0.965 144 T CA 0.866 62.938 62.100 -0.047 0.000 0.978 144 T CB 0.890 69.740 68.868 -0.030 0.000 1.169 144 T HN 0.904 nan 8.240 nan 0.000 0.489 145 A N 0.106 122.901 122.820 -0.042 0.000 2.249 145 A HA 0.338 4.658 4.320 -0.000 0.000 0.157 145 A C 1.850 179.417 177.584 -0.028 0.000 1.879 145 A CA 0.763 52.778 52.037 -0.037 0.000 1.424 145 A CB -0.555 18.429 19.000 -0.027 0.000 1.616 145 A HN 0.290 nan 8.150 nan 0.000 0.377 146 Q N 0.793 120.581 119.800 -0.020 0.000 1.967 146 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 146 Q C 0.252 176.251 176.000 -0.002 0.000 0.985 146 Q CA 1.875 57.675 55.803 -0.006 0.000 0.839 146 Q CB -0.157 28.581 28.738 -0.001 0.000 0.906 146 Q HN 0.532 nan 8.270 nan 0.000 0.423 147 D N 0.208 120.600 120.400 -0.013 0.000 2.355 147 D HA -0.003 4.637 4.640 -0.000 0.000 0.253 147 D C 0.900 177.180 176.300 -0.033 0.000 1.187 147 D CA 0.483 54.478 54.000 -0.008 0.000 0.900 147 D CB 0.265 41.053 40.800 -0.020 0.000 0.915 147 D HN 0.360 nan 8.370 nan 0.000 0.516 148 L N -0.617 120.582 121.223 -0.039 0.000 2.878 148 L HA 0.127 4.467 4.340 -0.000 0.000 0.253 148 L C 1.575 178.420 176.870 -0.041 0.000 1.135 148 L CA 0.065 54.866 54.840 -0.066 0.000 0.943 148 L CB 1.133 43.144 42.059 -0.081 0.000 1.307 148 L HN -0.099 nan 8.230 nan 0.000 0.545 149 V N -1.785 118.127 119.914 -0.004 0.000 3.180 149 V HA 0.042 4.162 4.120 -0.000 0.000 0.246 149 V C 1.266 177.395 176.094 0.058 0.000 1.545 149 V CA 0.797 63.106 62.300 0.016 0.000 1.138 149 V CB 1.240 33.057 31.823 -0.010 0.000 0.978 149 V HN 0.264 nan 8.190 nan 0.000 0.437 150 D N 0.291 120.720 120.400 0.049 0.000 2.310 150 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 150 D C 1.706 178.064 176.300 0.096 0.000 0.965 150 D CA 1.419 55.455 54.000 0.060 0.000 0.879 150 D CB -0.016 40.808 40.800 0.040 0.000 0.921 150 D HN 0.479 nan 8.370 nan 0.000 0.510 151 I N 0.273 120.924 120.570 0.135 0.000 2.614 151 I HA -0.157 4.013 4.170 -0.000 0.000 0.258 151 I C 1.450 177.718 176.117 0.252 0.000 1.189 151 I CA 0.752 62.175 61.300 0.205 0.000 1.462 151 I CB -0.142 38.039 38.000 0.303 0.000 1.092 151 I HN 0.079 nan 8.210 nan 0.000 0.442 152 I N 0.559 121.290 120.570 0.268 0.000 2.361 152 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 152 I C 2.289 178.505 176.117 0.166 0.000 1.133 152 I CA 1.308 62.787 61.300 0.298 0.000 1.413 152 I CB -1.370 36.816 38.000 0.310 0.000 1.073 152 I HN 0.361 nan 8.210 nan 0.000 0.424 153 K N 0.379 120.848 120.400 0.116 0.000 2.400 153 K HA -0.031 4.289 4.320 -0.000 0.000 0.194 153 K C 2.174 178.801 176.600 0.045 0.000 1.033 153 K CA 0.469 56.799 56.287 0.071 0.000 1.021 153 K CB 0.167 32.701 32.500 0.057 0.000 0.808 153 K HN 0.033 nan 8.250 nan 0.000 0.505 154 S N 0.954 116.685 115.700 0.052 0.000 2.419 154 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 154 S C 0.318 174.915 174.600 -0.006 0.000 1.019 154 S CA 1.043 59.260 58.200 0.029 0.000 0.982 154 S CB -0.002 63.227 63.200 0.048 0.000 0.789 154 S HN 0.477 nan 8.310 nan 0.000 0.490 155 Q N 0.348 120.133 119.800 -0.025 0.000 2.289 155 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 155 Q C -0.713 175.255 176.000 -0.054 0.000 1.038 155 Q CA -0.952 54.815 55.803 -0.059 0.000 0.812 155 Q CB 0.542 29.210 28.738 -0.115 0.000 1.300 155 Q HN 0.267 nan 8.270 nan 0.000 0.427 156 L N 2.990 124.186 121.223 -0.045 0.000 3.755 156 L HA -0.364 3.976 4.340 -0.000 0.000 0.587 156 L C 0.704 177.567 176.870 -0.010 0.000 1.235 156 L CA 2.037 56.855 54.840 -0.037 0.000 0.876 156 L CB -1.306 40.715 42.059 -0.064 0.000 1.431 156 L HN 1.092 nan 8.230 nan 0.000 0.840 157 Q N 0.398 120.200 119.800 0.003 0.000 2.163 157 Q HA -0.367 3.973 4.340 -0.000 0.000 0.450 157 Q C 0.347 176.377 176.000 0.050 0.000 0.743 157 Q CA 1.262 57.079 55.803 0.022 0.000 0.858 157 Q CB -0.586 28.164 28.738 0.019 0.000 3.440 157 Q HN 1.010 nan 8.270 nan 0.000 0.898 158 K N 0.563 121.001 120.400 0.063 0.000 7.265 158 K HA -0.116 4.204 4.320 -0.000 0.000 0.656 158 K C -2.016 174.646 176.600 0.104 0.000 2.578 158 K CA 1.629 57.981 56.287 0.107 0.000 1.945 158 K CB -0.457 32.151 32.500 0.180 0.000 2.193 158 K HN 0.690 nan 8.250 nan 0.000 0.248 159 D N 3.341 123.790 120.400 0.081 0.000 2.601 159 D HA 0.651 5.291 4.640 -0.000 0.000 0.230 159 D C 0.022 176.333 176.300 0.018 0.000 1.106 159 D CA -0.369 53.663 54.000 0.052 0.000 0.873 159 D CB 1.248 42.069 40.800 0.034 0.000 1.515 159 D HN 0.400 nan 8.370 nan 0.000 0.468 160 I N 0.440 121.010 120.570 -0.001 0.000 2.894 160 I HA 0.156 4.326 4.170 -0.000 0.000 0.302 160 I C -0.430 175.669 176.117 -0.031 0.000 1.188 160 I CA -0.948 60.323 61.300 -0.048 0.000 1.014 160 I CB 2.589 40.523 38.000 -0.110 0.000 1.242 160 I HN 0.052 nan 8.210 nan 0.000 0.430 161 D N 3.520 123.897 120.400 -0.038 0.000 2.399 161 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 161 D C 0.582 176.867 176.300 -0.025 0.000 1.133 161 D CA -0.038 53.949 54.000 -0.023 0.000 0.890 161 D CB 1.402 42.192 40.800 -0.017 0.000 1.201 161 D HN 0.494 nan 8.370 nan 0.000 0.432 162 K N 0.702 121.093 120.400 -0.016 0.000 2.418 162 K HA -0.087 4.233 4.320 -0.000 0.000 0.195 162 K C 1.192 177.781 176.600 -0.018 0.000 1.035 162 K CA 0.531 56.808 56.287 -0.017 0.000 1.003 162 K CB -0.146 32.347 32.500 -0.012 0.000 0.793 162 K HN 0.290 nan 8.250 nan 0.000 0.494 163 R N 1.491 121.983 120.500 -0.013 0.000 3.192 163 R HA 0.224 4.564 4.340 -0.000 0.000 0.264 163 R C -0.108 176.187 176.300 -0.008 0.000 1.464 163 R CA 0.083 56.178 56.100 -0.009 0.000 1.309 163 R CB -0.427 29.872 30.300 -0.002 0.000 1.283 163 R HN 0.209 nan 8.270 nan 0.000 0.584 164 L N 0.136 121.347 121.223 -0.019 0.000 3.333 164 L HA 0.333 4.673 4.340 -0.000 0.000 0.299 164 L C -0.500 176.350 176.870 -0.033 0.000 1.256 164 L CA -0.521 54.305 54.840 -0.024 0.000 1.037 164 L CB 1.614 43.647 42.059 -0.042 0.000 1.423 164 L HN 0.079 nan 8.230 nan 0.000 0.605 165 V N -1.020 118.876 119.914 -0.030 0.000 2.769 165 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 165 V C 0.273 176.350 176.094 -0.027 0.000 1.061 165 V CA -0.142 62.137 62.300 -0.036 0.000 0.931 165 V CB 2.443 34.239 31.823 -0.044 0.000 1.010 165 V HN 0.202 nan 8.190 nan 0.000 0.433 166 S N 4.188 119.872 115.700 -0.027 0.000 2.596 166 S HA 0.434 4.904 4.470 -0.000 0.000 0.262 166 S C 0.116 174.702 174.600 -0.023 0.000 1.218 166 S CA -0.427 57.761 58.200 -0.020 0.000 0.998 166 S CB 0.536 63.727 63.200 -0.015 0.000 1.060 166 S HN 0.888 nan 8.310 nan 0.000 0.552 167 L N 2.314 123.526 121.223 -0.018 0.000 2.525 167 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 167 L C -1.953 174.901 176.870 -0.026 0.000 1.218 167 L CA -1.351 53.477 54.840 -0.019 0.000 0.878 167 L CB 0.255 42.307 42.059 -0.012 0.000 1.127 167 L HN 0.543 nan 8.230 nan 0.000 0.492 168 P HA -0.019 nan 4.420 nan 0.000 0.272 168 P C -1.248 176.027 177.300 -0.043 0.000 1.239 168 P CA -0.044 63.024 63.100 -0.054 0.000 0.807 168 P CB 0.422 32.089 31.700 -0.055 0.000 0.951 169 E N 0.007 120.167 120.200 -0.068 0.000 2.235 169 E HA 0.375 4.725 4.350 -0.000 0.000 0.265 169 E C -0.373 176.228 176.600 0.002 0.000 0.940 169 E CA -0.917 55.475 56.400 -0.013 0.000 0.819 169 E CB 0.485 30.203 29.700 0.030 0.000 1.206 169 E HN 0.376 nan 8.360 nan 0.000 0.409 170 I N 0.038 120.643 120.570 0.058 0.000 2.872 170 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 170 I C -0.068 176.107 176.117 0.098 0.000 1.216 170 I CA -0.175 61.161 61.300 0.061 0.000 1.424 170 I CB 0.456 38.494 38.000 0.063 0.000 1.351 170 I HN 0.329 nan 8.210 nan 0.000 0.592 171 R N 5.251 125.788 120.500 0.063 0.000 2.345 171 R HA 0.195 4.535 4.340 -0.000 0.000 0.331 171 R C -0.114 176.256 176.300 0.117 0.000 1.067 171 R CA -0.045 56.102 56.100 0.079 0.000 0.962 171 R CB 0.209 30.529 30.300 0.032 0.000 0.987 171 R HN 0.845 nan 8.270 nan 0.000 0.451 172 E N 0.295 120.621 120.200 0.210 0.000 2.109 172 E HA 0.229 4.579 4.350 -0.000 0.000 0.168 172 E C -0.260 176.441 176.600 0.168 0.000 1.133 172 E CA -0.853 55.635 56.400 0.147 0.000 0.857 172 E CB 0.964 30.717 29.700 0.088 0.000 2.101 172 E HN 0.172 nan 8.360 nan 0.000 0.480 173 T N -1.151 113.418 114.554 0.025 0.000 3.252 173 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 173 T C 0.351 174.931 174.700 -0.200 0.000 0.897 173 T CA 0.345 62.431 62.100 -0.023 0.000 0.905 173 T CB 0.071 68.935 68.868 -0.006 0.000 1.202 173 T HN 0.558 nan 8.240 nan 0.000 0.592 174 G N 0.559 109.168 108.800 -0.317 0.000 2.508 174 G HA2 0.430 4.390 3.960 -0.000 0.000 0.278 174 G HA3 0.430 4.390 3.960 -0.000 0.000 0.278 174 G C -0.502 174.050 174.900 -0.579 0.000 1.389 174 G CA -0.513 44.383 45.100 -0.340 0.000 1.050 174 G HN 0.496 nan 8.290 nan 0.000 0.522 175 E N -0.725 119.258 120.200 -0.362 0.000 2.344 175 E HA 0.189 4.539 4.350 -0.000 0.000 0.270 175 E C -1.036 175.364 176.600 -0.333 0.000 1.021 175 E CA -0.199 56.026 56.400 -0.292 0.000 0.887 175 E CB 0.292 29.922 29.700 -0.118 0.000 0.997 175 E HN 0.294 nan 8.360 nan 0.000 0.429 176 Y N 3.312 123.610 120.300 -0.005 0.000 2.387 176 Y HA 0.290 4.840 4.550 -0.000 0.000 0.330 176 Y C 0.358 176.236 175.900 -0.037 0.000 1.133 176 Y CA -1.121 56.966 58.100 -0.020 0.000 1.152 176 Y CB 1.183 39.627 38.460 -0.026 0.000 1.215 176 Y HN 0.408 nan 8.280 nan 0.000 0.466 177 I N 0.339 120.993 120.570 0.140 0.000 2.503 177 I HA 0.707 4.877 4.170 -0.000 0.000 0.277 177 I C -0.312 175.818 176.117 0.021 0.000 1.078 177 I CA -0.878 60.453 61.300 0.052 0.000 1.184 177 I CB 0.813 38.835 38.000 0.036 0.000 1.353 177 I HN 0.592 nan 8.210 nan 0.000 0.490 178 A N 5.922 128.731 122.820 -0.017 0.000 2.798 178 A HA 0.281 4.601 4.320 -0.000 0.000 0.316 178 A C 0.624 178.177 177.584 -0.052 0.000 1.506 178 A CA -0.533 51.473 52.037 -0.052 0.000 1.162 178 A CB -0.365 18.572 19.000 -0.104 0.000 1.138 178 A HN 0.819 nan 8.150 nan 0.000 0.532 179 E N 2.404 122.587 120.200 -0.029 0.000 2.059 179 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 179 E C -0.370 176.212 176.600 -0.031 0.000 1.230 179 E CA -0.677 55.709 56.400 -0.022 0.000 0.951 179 E CB 0.214 29.908 29.700 -0.010 0.000 1.038 179 E HN 0.426 nan 8.360 nan 0.000 0.425 180 L N 3.599 124.797 121.223 -0.041 0.000 2.534 180 L HA 0.024 4.364 4.340 -0.000 0.000 0.271 180 L C -0.216 176.629 176.870 -0.043 0.000 1.178 180 L CA 0.875 55.682 54.840 -0.055 0.000 0.907 180 L CB 0.268 42.279 42.059 -0.079 0.000 1.164 180 L HN 0.577 nan 8.230 nan 0.000 0.482 181 K N 5.010 125.388 120.400 -0.036 0.000 2.521 181 K HA 0.203 4.523 4.320 -0.000 0.000 0.248 181 K C 0.179 176.773 176.600 -0.010 0.000 0.978 181 K CA -0.642 55.635 56.287 -0.018 0.000 0.947 181 K CB 0.978 33.475 32.500 -0.004 0.000 1.165 181 K HN 0.679 nan 8.250 nan 0.000 0.445 182 L N 3.795 125.002 121.223 -0.028 0.000 2.004 182 L HA 0.164 4.503 4.340 -0.000 0.000 0.205 182 L C 0.116 177.084 176.870 0.163 0.000 1.089 182 L CA 1.468 56.289 54.840 -0.031 0.000 0.756 182 L CB -0.161 41.773 42.059 -0.209 0.000 0.900 182 L HN 0.672 nan 8.230 nan 0.000 0.440 183 H N -0.764 118.293 119.070 -0.023 0.000 2.670 183 H HA 0.323 4.879 4.556 -0.000 0.000 0.361 183 H C -1.886 173.434 175.328 -0.013 0.000 1.169 183 H CA -2.088 53.950 56.048 -0.016 0.000 1.198 183 H CB 1.144 30.898 29.762 -0.014 0.000 1.700 183 H HN 0.100 nan 8.280 nan 0.000 0.542 184 P HA -0.094 nan 4.420 nan 0.000 0.269 184 P C 0.105 177.434 177.300 0.049 0.000 1.376 184 P CA 1.095 64.225 63.100 0.050 0.000 0.775 184 P CB 0.388 32.098 31.700 0.017 0.000 1.345 185 D N -0.089 120.356 120.400 0.075 0.000 2.531 185 D HA 0.018 4.658 4.640 -0.000 0.000 0.263 185 D C 0.290 176.613 176.300 0.039 0.000 1.057 185 D CA 0.568 54.601 54.000 0.055 0.000 0.909 185 D CB 1.309 42.151 40.800 0.070 0.000 1.236 185 D HN 0.032 nan 8.370 nan 0.000 0.494 186 V N 0.238 120.174 119.914 0.037 0.000 2.876 186 V HA 0.831 4.950 4.120 -0.000 0.000 0.312 186 V C -0.428 175.667 176.094 0.001 0.000 1.085 186 V CA -0.448 61.858 62.300 0.009 0.000 0.945 186 V CB 1.431 33.247 31.823 -0.012 0.000 1.017 186 V HN 0.176 nan 8.190 nan 0.000 0.428 187 T N 0.370 114.923 114.554 -0.002 0.000 2.896 187 T HA 0.971 5.321 4.350 -0.000 0.000 0.297 187 T C -0.275 174.423 174.700 -0.005 0.000 1.108 187 T CA -0.148 61.949 62.100 -0.006 0.000 1.004 187 T CB 1.803 70.672 68.868 0.002 0.000 1.159 187 T HN 1.992 nan 8.240 nan 0.000 0.499 188 A N 1.392 124.207 122.820 -0.009 0.000 2.475 188 A HA 0.975 5.294 4.320 -0.000 0.000 0.281 188 A C -0.842 176.748 177.584 0.011 0.000 1.263 188 A CA -1.285 50.756 52.037 0.007 0.000 0.776 188 A CB 1.394 20.393 19.000 -0.002 0.000 1.347 188 A HN 0.891 nan 8.150 nan 0.000 0.443 189 R N -0.721 119.798 120.500 0.032 0.000 2.574 189 R HA 0.631 4.971 4.340 -0.000 0.000 0.288 189 R C -1.887 174.430 176.300 0.028 0.000 1.004 189 R CA -0.542 55.572 56.100 0.023 0.000 0.895 189 R CB 2.354 32.672 30.300 0.031 0.000 1.191 189 R HN 0.433 nan 8.270 nan 0.000 0.444 190 V N 2.273 122.167 119.914 -0.034 0.000 2.789 190 V HA 0.449 4.568 4.120 -0.000 0.000 0.311 190 V C -0.536 175.446 176.094 -0.187 0.000 1.073 190 V CA -0.931 61.286 62.300 -0.139 0.000 0.921 190 V CB 2.321 34.002 31.823 -0.237 0.000 1.009 190 V HN 0.633 nan 8.190 nan 0.000 0.426 191 K N 3.434 123.677 120.400 -0.262 0.000 2.208 191 K HA 0.836 5.156 4.320 -0.000 0.000 0.247 191 K C -1.600 174.883 176.600 -0.195 0.000 0.953 191 K CA -0.658 55.558 56.287 -0.120 0.000 0.837 191 K CB 1.806 34.328 32.500 0.037 0.000 1.131 191 K HN 0.662 nan 8.250 nan 0.000 0.431 192 I N 2.064 122.660 120.570 0.043 0.000 2.686 192 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 192 I C -1.040 175.259 176.117 0.303 0.000 1.114 192 I CA -1.043 60.370 61.300 0.187 0.000 1.038 192 I CB 2.381 40.501 38.000 0.200 0.000 1.238 192 I HN 0.665 nan 8.210 nan 0.000 0.420 193 N N 3.401 122.269 118.700 0.280 0.000 2.357 193 N HA 0.748 5.488 4.740 -0.000 0.000 0.284 193 N C -1.859 173.795 175.510 0.240 0.000 1.236 193 N CA -0.444 52.716 53.050 0.183 0.000 0.774 193 N CB 2.475 41.041 38.487 0.132 0.000 1.534 193 N HN 0.269 nan 8.380 nan 0.000 0.478 194 V N 1.831 121.857 119.914 0.187 0.000 2.735 194 V HA 0.578 4.698 4.120 -0.000 0.000 0.310 194 V C -1.268 174.939 176.094 0.189 0.000 1.061 194 V CA -0.738 61.689 62.300 0.212 0.000 0.913 194 V CB 1.410 33.367 31.823 0.224 0.000 1.005 194 V HN 0.641 nan 8.190 nan 0.000 0.428 195 F N 2.995 122.987 119.950 0.069 0.000 2.493 195 F HA 0.771 5.298 4.527 -0.000 0.000 0.329 195 F C 0.465 176.290 175.800 0.042 0.000 1.126 195 F CA -0.974 57.054 58.000 0.046 0.000 0.937 195 F CB 1.479 40.502 39.000 0.038 0.000 1.146 195 F HN 0.625 nan 8.300 nan 0.000 0.442 196 A N 5.472 128.277 122.820 -0.024 0.000 2.496 196 A HA 0.240 4.560 4.320 -0.000 0.000 0.278 196 A C -0.164 177.600 177.584 0.300 0.000 1.137 196 A CA -0.166 51.919 52.037 0.080 0.000 0.805 196 A CB -1.112 17.845 19.000 -0.072 0.000 1.077 196 A HN 0.840 nan 8.150 nan 0.000 0.513 197 N N 0.000 118.839 118.700 0.232 0.000 1.763 197 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 197 N CA 0.000 53.153 53.050 0.172 0.000 0.885 197 N CB 0.000 38.544 38.487 0.095 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667