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 1snc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.999 176.870 0.215 0.000 1.165 7 L CA 0.000 54.944 54.840 0.173 0.000 0.813 7 L CB 0.000 42.163 42.059 0.173 0.000 0.961 8 H N 1.776 120.917 119.070 0.117 0.000 2.679 8 H HA 0.476 5.024 4.556 -0.014 0.000 0.360 8 H C -1.546 173.834 175.328 0.086 0.000 1.105 8 H CA -0.762 55.335 56.048 0.081 0.000 1.196 8 H CB 2.593 32.407 29.762 0.087 0.000 1.636 8 H HN 0.556 nan 8.280 nan 0.000 0.531 9 K N 3.295 123.501 120.400 -0.323 0.000 2.144 9 K HA 0.265 4.576 4.320 -0.014 0.000 0.270 9 K C -0.451 175.906 176.600 -0.405 0.000 1.005 9 K CA -0.455 55.655 56.287 -0.294 0.000 0.932 9 K CB 1.381 33.691 32.500 -0.317 0.000 1.021 9 K HN 0.598 nan 8.250 nan 0.000 0.462 10 E N 1.971 122.077 120.200 -0.158 0.000 2.317 10 E HA 0.311 4.653 4.350 -0.014 0.000 0.270 10 E C -2.652 173.960 176.600 0.020 0.000 0.885 10 E CA -2.359 54.023 56.400 -0.030 0.000 0.760 10 E CB 1.992 31.819 29.700 0.211 0.000 1.227 10 E HN 0.279 nan 8.360 nan 0.000 0.434 11 P HA 0.256 nan 4.420 nan 0.000 0.274 11 P C -1.368 175.987 177.300 0.091 0.000 1.231 11 P CA -0.177 62.942 63.100 0.033 0.000 0.790 11 P CB 0.896 32.608 31.700 0.019 0.000 0.951 12 A N 1.300 124.150 122.820 0.051 0.000 2.594 12 A HA 0.760 5.071 4.320 -0.014 0.000 0.291 12 A C -1.063 176.541 177.584 0.034 0.000 1.105 12 A CA -0.414 51.668 52.037 0.075 0.000 0.694 12 A CB 1.055 20.055 19.000 0.000 0.000 1.291 12 A HN 0.391 nan 8.150 nan 0.000 0.410 13 T N 1.899 116.484 114.554 0.051 0.000 2.824 13 T HA 0.457 4.799 4.350 -0.014 0.000 0.282 13 T C -0.143 174.579 174.700 0.036 0.000 0.993 13 T CA -0.403 61.718 62.100 0.035 0.000 0.967 13 T CB 1.043 69.934 68.868 0.039 0.000 0.960 13 T HN 0.604 nan 8.240 nan 0.000 0.441 14 L N 4.610 125.845 121.223 0.020 0.000 2.490 14 L HA 0.258 4.590 4.340 -0.014 0.000 0.274 14 L C 0.342 177.234 176.870 0.036 0.000 1.201 14 L CA 0.352 55.206 54.840 0.023 0.000 0.869 14 L CB 0.293 42.358 42.059 0.010 0.000 1.123 14 L HN 0.787 nan 8.230 nan 0.000 0.484 15 I N 3.122 123.721 120.570 0.048 0.000 3.132 15 I HA 0.109 4.271 4.170 -0.014 0.000 0.255 15 I C 0.201 176.340 176.117 0.037 0.000 1.118 15 I CA 0.152 61.481 61.300 0.047 0.000 1.463 15 I CB 0.298 38.336 38.000 0.063 0.000 1.356 15 I HN 0.549 nan 8.210 nan 0.000 0.463 16 K N 1.067 121.491 120.400 0.041 0.000 2.583 16 K HA 0.551 4.863 4.320 -0.014 0.000 0.260 16 K C -1.635 174.986 176.600 0.034 0.000 0.931 16 K CA -0.587 55.719 56.287 0.031 0.000 0.849 16 K CB 1.819 34.336 32.500 0.029 0.000 1.347 16 K HN 0.041 nan 8.250 nan 0.000 0.425 17 A N 4.875 127.711 122.820 0.026 0.000 2.366 17 A HA 0.407 4.719 4.320 -0.014 0.000 0.272 17 A C 0.649 178.250 177.584 0.028 0.000 1.135 17 A CA -0.566 51.488 52.037 0.028 0.000 0.804 17 A CB -0.079 18.934 19.000 0.022 0.000 1.064 17 A HN 0.788 nan 8.150 nan 0.000 0.499 18 I N 0.485 121.073 120.570 0.030 0.000 2.729 18 I HA 0.125 4.286 4.170 -0.014 0.000 0.256 18 I C 0.679 176.809 176.117 0.022 0.000 1.115 18 I CA 0.723 62.036 61.300 0.023 0.000 1.446 18 I CB 0.078 38.090 38.000 0.020 0.000 1.176 18 I HN 0.879 nan 8.210 nan 0.000 0.446 19 D N -0.966 119.451 120.400 0.028 0.000 2.946 19 D HA 0.088 4.720 4.640 -0.014 0.000 0.337 19 D C 0.894 177.220 176.300 0.043 0.000 1.332 19 D CA 0.128 54.147 54.000 0.031 0.000 0.935 19 D CB 0.494 41.309 40.800 0.024 0.000 1.440 19 D HN -0.038 nan 8.370 nan 0.000 0.540 20 G N -0.510 108.319 108.800 0.047 0.000 2.432 20 G HA2 -0.150 3.802 3.960 -0.014 0.000 0.219 20 G HA3 -0.150 3.802 3.960 -0.014 0.000 0.219 20 G C 0.737 175.670 174.900 0.055 0.000 1.135 20 G CA 1.684 46.820 45.100 0.060 0.000 0.767 20 G HN 0.703 nan 8.290 nan 0.000 0.550 21 D N -1.536 118.890 120.400 0.044 0.000 2.513 21 D HA 0.177 4.809 4.640 -0.014 0.000 0.222 21 D C 0.155 176.479 176.300 0.041 0.000 1.210 21 D CA -0.174 53.852 54.000 0.043 0.000 0.825 21 D CB 0.091 40.919 40.800 0.046 0.000 1.037 21 D HN 0.009 nan 8.370 nan 0.000 0.506 22 T N 0.263 114.841 114.554 0.041 0.000 2.921 22 T HA 0.587 4.928 4.350 -0.014 0.000 0.297 22 T C -0.744 173.990 174.700 0.056 0.000 1.013 22 T CA -0.718 61.409 62.100 0.046 0.000 0.990 22 T CB 2.156 71.035 68.868 0.020 0.000 1.023 22 T HN 0.178 nan 8.240 nan 0.000 0.447 23 V N 0.488 120.454 119.914 0.087 0.000 2.971 23 V HA 0.727 4.839 4.120 -0.014 0.000 0.309 23 V C -1.320 174.855 176.094 0.136 0.000 1.130 23 V CA -1.280 61.071 62.300 0.085 0.000 0.964 23 V CB 2.137 33.995 31.823 0.058 0.000 1.029 23 V HN 0.751 nan 8.190 nan 0.000 0.427 24 K N 4.298 124.764 120.400 0.109 0.000 2.211 24 K HA 0.789 5.101 4.320 -0.014 0.000 0.275 24 K C -1.186 175.504 176.600 0.149 0.000 1.024 24 K CA -0.455 55.913 56.287 0.136 0.000 0.887 24 K CB 1.766 34.319 32.500 0.088 0.000 1.084 24 K HN 0.660 nan 8.250 nan 0.000 0.463 25 L N 2.185 123.550 121.223 0.236 0.000 2.350 25 L HA 0.520 4.851 4.340 -0.014 0.000 0.260 25 L C -0.749 176.268 176.870 0.245 0.000 1.015 25 L CA -1.355 53.605 54.840 0.201 0.000 0.821 25 L CB 1.921 44.060 42.059 0.134 0.000 1.370 25 L HN 0.501 nan 8.230 nan 0.000 0.416 26 M N 2.362 122.074 119.600 0.186 0.000 2.113 26 M HA 0.357 4.828 4.480 -0.014 0.000 0.352 26 M C -1.572 174.882 176.300 0.256 0.000 1.170 26 M CA -0.091 55.318 55.300 0.182 0.000 1.053 26 M CB 0.540 33.204 32.600 0.106 0.000 1.601 26 M HN 0.372 nan 8.290 nan 0.000 0.459 27 Y N 5.559 125.957 120.300 0.164 0.000 2.329 27 Y HA 0.444 4.986 4.550 -0.014 0.000 0.328 27 Y C -0.534 175.460 175.900 0.158 0.000 0.992 27 Y CA -0.851 57.362 58.100 0.187 0.000 1.151 27 Y CB 0.890 39.571 38.460 0.369 0.000 1.150 27 Y HN 0.761 nan 8.280 nan 0.000 0.450 28 K N 4.274 124.402 120.400 -0.453 0.000 3.071 28 K HA -0.163 4.148 4.320 -0.014 0.000 0.265 28 K C 0.770 177.286 176.600 -0.141 0.000 1.060 28 K CA 1.098 57.161 56.287 -0.373 0.000 0.767 28 K CB -1.888 30.281 32.500 -0.552 0.000 1.241 28 K HN 1.614 nan 8.250 nan 0.000 0.486 29 G N -0.843 107.921 108.800 -0.060 0.000 2.153 29 G HA2 -0.370 3.582 3.960 -0.014 0.000 0.252 29 G HA3 -0.370 3.582 3.960 -0.014 0.000 0.252 29 G C -0.085 174.829 174.900 0.023 0.000 0.994 29 G CA 0.713 45.809 45.100 -0.008 0.000 0.698 29 G HN 0.540 nan 8.290 nan 0.000 0.521 30 Q N 0.105 119.938 119.800 0.055 0.000 2.347 30 Q HA 0.547 4.878 4.340 -0.014 0.000 0.271 30 Q C -2.747 173.339 176.000 0.142 0.000 1.064 30 Q CA -2.414 53.441 55.803 0.087 0.000 0.800 30 Q CB 2.977 31.767 28.738 0.087 0.000 1.304 30 Q HN 0.155 nan 8.270 nan 0.000 0.438 31 P HA 0.150 nan 4.420 nan 0.000 0.276 31 P C -1.033 176.341 177.300 0.123 0.000 1.235 31 P CA 0.303 63.476 63.100 0.120 0.000 0.772 31 P CB 0.671 32.418 31.700 0.079 0.000 0.871 32 M N 1.095 120.787 119.600 0.155 0.000 2.520 32 M HA 0.295 4.766 4.480 -0.014 0.000 0.280 32 M C -0.145 176.198 176.300 0.072 0.000 1.232 32 M CA -0.630 54.713 55.300 0.071 0.000 0.892 32 M CB 2.973 35.583 32.600 0.016 0.000 1.728 32 M HN 0.202 nan 8.290 nan 0.000 0.475 33 T N 0.713 115.239 114.554 -0.046 0.000 2.795 33 T HA 0.690 5.032 4.350 -0.014 0.000 0.282 33 T C -1.314 173.282 174.700 -0.173 0.000 0.980 33 T CA -0.216 61.880 62.100 -0.007 0.000 1.012 33 T CB 0.284 69.159 68.868 0.011 0.000 0.936 33 T HN 0.355 nan 8.240 nan 0.000 0.457 34 F N 3.029 122.979 119.950 -0.001 0.000 2.450 34 F HA 0.673 5.191 4.527 -0.015 0.000 0.332 34 F C 0.474 176.256 175.800 -0.031 0.000 1.093 34 F CA -1.022 56.960 58.000 -0.030 0.000 1.003 34 F CB 1.882 40.834 39.000 -0.079 0.000 1.151 34 F HN 0.500 nan 8.300 nan 0.000 0.474 35 R N 3.442 124.012 120.500 0.117 0.000 2.437 35 R HA 0.496 4.828 4.340 -0.014 0.000 0.310 35 R C -1.563 174.768 176.300 0.051 0.000 0.955 35 R CA -0.514 55.620 56.100 0.058 0.000 0.851 35 R CB 0.661 30.966 30.300 0.009 0.000 1.161 35 R HN 0.720 nan 8.270 nan 0.000 0.446 36 L N 5.741 126.984 121.223 0.032 0.000 2.534 36 L HA 0.093 4.424 4.340 -0.014 0.000 0.271 36 L C 0.381 177.230 176.870 -0.036 0.000 1.178 36 L CA 0.095 54.932 54.840 -0.006 0.000 0.907 36 L CB 0.134 42.203 42.059 0.015 0.000 1.164 36 L HN 0.552 nan 8.230 nan 0.000 0.482 37 L N 5.121 126.254 121.223 -0.151 0.000 2.467 37 L HA 0.001 4.333 4.340 -0.014 0.000 0.270 37 L C 1.182 178.035 176.870 -0.028 0.000 1.205 37 L CA -0.108 54.621 54.840 -0.186 0.000 0.828 37 L CB 0.393 42.088 42.059 -0.607 0.000 1.101 37 L HN 0.657 nan 8.230 nan 0.000 0.479 38 L N 0.933 122.174 121.223 0.030 0.000 4.555 38 L HA -0.235 4.097 4.340 -0.014 0.000 0.431 38 L C -0.161 176.757 176.870 0.079 0.000 1.136 38 L CA 0.445 55.332 54.840 0.078 0.000 0.972 38 L CB -2.064 40.093 42.059 0.163 0.000 1.999 38 L HN 0.573 nan 8.230 nan 0.000 0.900 39 V N -5.017 114.952 119.914 0.091 0.000 3.167 39 V HA 0.947 5.059 4.120 -0.014 0.000 0.310 39 V C -1.125 175.042 176.094 0.121 0.000 1.207 39 V CA -0.544 61.801 62.300 0.074 0.000 1.059 39 V CB 2.791 34.646 31.823 0.054 0.000 1.079 39 V HN 0.079 nan 8.190 nan 0.000 0.446 40 D N 0.990 121.434 120.400 0.073 0.000 2.616 40 D HA 0.579 5.210 4.640 -0.014 0.000 0.238 40 D C -0.378 175.936 176.300 0.022 0.000 1.354 40 D CA 0.292 54.346 54.000 0.090 0.000 0.970 40 D CB 1.888 42.730 40.800 0.071 0.000 1.369 40 D HN 1.202 nan 8.370 nan 0.000 0.585 41 T N 1.016 115.589 114.554 0.030 0.000 2.928 41 T HA 0.736 5.078 4.350 -0.014 0.000 0.284 41 T C -2.475 172.231 174.700 0.010 0.000 1.008 41 T CA -2.017 60.084 62.100 0.001 0.000 1.057 41 T CB 1.492 70.366 68.868 0.010 0.000 1.018 41 T HN 0.055 nan 8.240 nan 0.000 0.493 42 P HA 0.226 nan 4.420 nan 0.000 0.268 42 P C -0.245 177.066 177.300 0.019 0.000 1.205 42 P CA -0.178 62.926 63.100 0.007 0.000 0.771 42 P CB 0.296 32.007 31.700 0.018 0.000 0.858 43 E N 1.614 121.825 120.200 0.018 0.000 2.384 43 E HA 0.107 4.448 4.350 -0.014 0.000 0.266 43 E C 0.742 177.354 176.600 0.020 0.000 1.012 43 E CA 0.538 56.953 56.400 0.025 0.000 0.901 43 E CB 0.140 29.858 29.700 0.030 0.000 0.967 43 E HN 0.513 nan 8.360 nan 0.000 0.435 44 T N 0.512 115.079 114.554 0.022 0.000 3.016 44 T HA 0.297 4.639 4.350 -0.014 0.000 0.271 44 T C 0.991 175.701 174.700 0.016 0.000 0.968 44 T CA -0.259 61.850 62.100 0.014 0.000 0.891 44 T CB 0.199 69.073 68.868 0.011 0.000 1.149 44 T HN 0.233 nan 8.240 nan 0.000 0.524 45 K N 0.501 120.917 120.400 0.028 0.000 2.324 45 K HA 0.312 4.624 4.320 -0.014 0.000 0.222 45 K C 0.583 177.211 176.600 0.048 0.000 1.107 45 K CA -0.140 56.159 56.287 0.021 0.000 0.873 45 K CB -0.440 32.063 32.500 0.004 0.000 1.270 45 K HN 0.337 nan 8.250 nan 0.000 0.456 46 H N 2.467 121.523 119.070 -0.022 0.000 3.070 46 H HA 0.003 4.550 4.556 -0.015 0.000 0.313 46 H C -2.017 173.304 175.328 -0.012 0.000 0.997 46 H CA -1.384 54.652 56.048 -0.020 0.000 1.438 46 H CB 1.143 30.891 29.762 -0.023 0.000 1.455 46 H HN 0.029 nan 8.280 nan 0.000 0.575 47 P HA -0.086 nan 4.420 nan 0.000 0.219 47 P C 1.250 178.713 177.300 0.272 0.000 1.150 47 P CA 1.218 64.443 63.100 0.209 0.000 0.814 47 P CB 0.268 32.004 31.700 0.060 0.000 0.787 48 K N -0.375 120.337 120.400 0.521 0.000 2.519 48 K HA -0.087 4.224 4.320 -0.014 0.000 0.196 48 K C 1.560 178.104 176.600 -0.093 0.000 1.041 48 K CA 0.944 57.256 56.287 0.042 0.000 0.954 48 K CB 0.088 32.390 32.500 -0.329 0.000 0.774 48 K HN 0.115 nan 8.250 nan 0.000 0.480 49 K N -1.576 118.812 120.400 -0.021 0.000 2.380 49 K HA 0.125 4.437 4.320 -0.014 0.000 0.200 49 K C 0.815 177.423 176.600 0.014 0.000 1.201 49 K CA 0.702 56.971 56.287 -0.030 0.000 0.916 49 K CB 1.197 33.673 32.500 -0.039 0.000 1.187 49 K HN 0.234 nan 8.250 nan 0.000 0.498 50 G N 0.955 109.784 108.800 0.049 0.000 2.482 50 G HA2 -0.226 3.726 3.960 -0.014 0.000 0.214 50 G HA3 -0.226 3.726 3.960 -0.014 0.000 0.214 50 G C -0.828 174.084 174.900 0.021 0.000 1.271 50 G CA -0.467 44.652 45.100 0.032 0.000 0.944 50 G HN -0.031 nan 8.290 nan 0.000 0.568 51 V N 2.234 122.150 119.914 0.003 0.000 2.239 51 V HA 0.358 4.470 4.120 -0.014 0.000 0.267 51 V C 0.580 176.662 176.094 -0.021 0.000 1.056 51 V CA -0.231 62.065 62.300 -0.006 0.000 0.830 51 V CB 0.361 32.176 31.823 -0.013 0.000 1.090 51 V HN 0.650 nan 8.190 nan 0.000 0.459 52 E N 1.976 122.167 120.200 -0.015 0.000 2.438 52 E HA 0.099 4.441 4.350 -0.014 0.000 0.261 52 E C 0.100 176.675 176.600 -0.042 0.000 1.103 52 E CA -0.463 55.924 56.400 -0.022 0.000 0.959 52 E CB 0.689 30.383 29.700 -0.011 0.000 0.958 52 E HN 0.247 nan 8.360 nan 0.000 0.447 53 K N 1.189 121.554 120.400 -0.057 0.000 2.451 53 K HA -0.082 4.230 4.320 -0.014 0.000 0.280 53 K C -0.864 175.700 176.600 -0.059 0.000 1.020 53 K CA 0.564 56.750 56.287 -0.169 0.000 1.008 53 K CB -0.240 32.163 32.500 -0.161 0.000 0.917 53 K HN 0.600 nan 8.250 nan 0.000 0.478 54 Y N 0.005 120.264 120.300 -0.068 0.000 4.936 54 Y HA -0.297 4.247 4.550 -0.010 0.000 0.260 54 Y C 1.454 177.320 175.900 -0.056 0.000 0.928 54 Y CA 1.225 59.282 58.100 -0.073 0.000 1.869 54 Y CB -2.003 36.386 38.460 -0.118 0.000 1.344 54 Y HN 0.773 nan 8.280 nan 0.000 0.521 55 G N 0.340 109.159 108.800 0.033 0.000 2.514 55 G HA2 -0.232 3.719 3.960 -0.014 0.000 0.217 55 G HA3 -0.232 3.719 3.960 -0.014 0.000 0.217 55 G C -0.483 174.433 174.900 0.027 0.000 1.198 55 G CA 1.786 46.901 45.100 0.024 0.000 0.780 55 G HN 0.406 nan 8.290 nan 0.000 0.565 56 P HA -0.006 nan 4.420 nan 0.000 0.217 56 P C 1.491 178.816 177.300 0.042 0.000 1.150 56 P CA 1.377 64.484 63.100 0.013 0.000 0.832 56 P CB 0.043 31.735 31.700 -0.014 0.000 0.787 57 E N -0.295 119.940 120.200 0.058 0.000 2.047 57 E HA -0.118 4.223 4.350 -0.014 0.000 0.191 57 E C 2.172 178.849 176.600 0.129 0.000 0.987 57 E CA 1.507 57.970 56.400 0.105 0.000 0.799 57 E CB -1.164 28.628 29.700 0.153 0.000 0.752 57 E HN 0.109 nan 8.360 nan 0.000 0.449 58 A N 0.346 123.223 122.820 0.096 0.000 1.902 58 A HA -0.201 4.111 4.320 -0.014 0.000 0.217 58 A C 2.342 179.997 177.584 0.119 0.000 1.181 58 A CA 1.884 53.966 52.037 0.075 0.000 0.623 58 A CB -0.680 18.337 19.000 0.029 0.000 0.818 58 A HN 0.193 nan 8.150 nan 0.000 0.443 59 S N -0.247 115.506 115.700 0.089 0.000 2.368 59 S HA -0.037 4.424 4.470 -0.014 0.000 0.225 59 S C 2.305 176.960 174.600 0.091 0.000 1.030 59 S CA 1.198 59.444 58.200 0.077 0.000 0.999 59 S CB -0.446 62.784 63.200 0.049 0.000 0.844 59 S HN 0.797 nan 8.310 nan 0.000 0.459 60 A N 0.691 123.572 122.820 0.101 0.000 1.898 60 A HA -0.035 4.277 4.320 -0.014 0.000 0.216 60 A C 1.879 179.529 177.584 0.110 0.000 1.181 60 A CA 1.218 53.308 52.037 0.088 0.000 0.620 60 A CB -0.823 18.227 19.000 0.082 0.000 0.819 60 A HN 0.496 nan 8.150 nan 0.000 0.442 61 F N 1.305 121.262 119.950 0.012 0.000 2.051 61 F HA -0.196 4.324 4.527 -0.013 0.000 0.296 61 F C 2.612 178.415 175.800 0.004 0.000 1.122 61 F CA 2.491 60.497 58.000 0.009 0.000 1.201 61 F CB -0.572 38.435 39.000 0.012 0.000 0.978 61 F HN 0.225 nan 8.300 nan 0.000 0.472 62 T N 0.539 115.245 114.554 0.253 0.000 2.684 62 T HA -0.289 4.052 4.350 -0.014 0.000 0.267 62 T C 1.966 176.680 174.700 0.024 0.000 1.036 62 T CA 1.835 64.012 62.100 0.128 0.000 1.148 62 T CB -0.442 68.497 68.868 0.118 0.000 0.863 62 T HN 0.234 nan 8.240 nan 0.000 0.436 63 K N 0.935 121.351 120.400 0.027 0.000 2.020 63 K HA -0.236 4.075 4.320 -0.014 0.000 0.212 63 K C 2.394 178.973 176.600 -0.035 0.000 1.050 63 K CA 1.783 58.070 56.287 0.001 0.000 0.929 63 K CB -0.134 32.373 32.500 0.011 0.000 0.714 63 K HN 0.095 nan 8.250 nan 0.000 0.443 64 K N 0.498 120.858 120.400 -0.066 0.000 2.009 64 K HA -0.161 4.151 4.320 -0.014 0.000 0.210 64 K C 2.176 178.697 176.600 -0.131 0.000 1.049 64 K CA 2.091 58.315 56.287 -0.106 0.000 0.929 64 K CB -0.179 32.228 32.500 -0.155 0.000 0.714 64 K HN 0.190 nan 8.250 nan 0.000 0.440 65 M N 0.155 119.641 119.600 -0.190 0.000 2.080 65 M HA -0.191 4.280 4.480 -0.014 0.000 0.260 65 M C 1.912 178.159 176.300 -0.089 0.000 1.068 65 M CA 2.067 57.261 55.300 -0.176 0.000 1.109 65 M CB -0.040 32.434 32.600 -0.210 0.000 1.342 65 M HN 0.173 nan 8.290 nan 0.000 0.405 66 V N -2.838 117.042 119.914 -0.058 0.000 2.719 66 V HA -0.088 4.024 4.120 -0.014 0.000 0.252 66 V C 1.553 177.629 176.094 -0.030 0.000 1.065 66 V CA 1.611 63.890 62.300 -0.035 0.000 1.086 66 V CB -1.004 30.806 31.823 -0.021 0.000 0.700 66 V HN 0.504 nan 8.190 nan 0.000 0.467 67 E N 1.212 121.392 120.200 -0.034 0.000 2.158 67 E HA -0.077 4.265 4.350 -0.014 0.000 0.191 67 E C 1.711 178.294 176.600 -0.028 0.000 0.982 67 E CA 1.377 57.763 56.400 -0.025 0.000 0.823 67 E CB -0.235 29.452 29.700 -0.022 0.000 0.766 67 E HN 0.775 nan 8.360 nan 0.000 0.468 68 N N 0.568 119.244 118.700 -0.041 0.000 2.398 68 N HA 0.083 4.815 4.740 -0.014 0.000 0.188 68 N C 0.056 175.546 175.510 -0.033 0.000 1.122 68 N CA -0.416 52.611 53.050 -0.039 0.000 0.866 68 N CB 0.432 38.888 38.487 -0.052 0.000 0.970 68 N HN -0.017 nan 8.380 nan 0.000 0.462 69 A N 1.204 124.006 122.820 -0.030 0.000 2.425 69 A HA 0.117 4.428 4.320 -0.014 0.000 0.249 69 A C 1.058 178.633 177.584 -0.015 0.000 1.084 69 A CA -0.215 51.809 52.037 -0.022 0.000 0.781 69 A CB 0.632 19.621 19.000 -0.019 0.000 1.019 69 A HN 0.126 nan 8.150 nan 0.000 0.490 70 K N 0.970 121.363 120.400 -0.012 0.000 2.031 70 K HA -0.034 4.278 4.320 -0.014 0.000 0.205 70 K C -0.003 176.593 176.600 -0.007 0.000 1.049 70 K CA 1.148 57.429 56.287 -0.009 0.000 0.939 70 K CB -0.077 32.418 32.500 -0.008 0.000 0.717 70 K HN 0.650 nan 8.250 nan 0.000 0.438 71 K N 0.825 121.222 120.400 -0.006 0.000 2.378 71 K HA 0.447 4.759 4.320 -0.014 0.000 0.252 71 K C -0.768 175.832 176.600 -0.002 0.000 0.931 71 K CA -0.433 55.851 56.287 -0.005 0.000 0.794 71 K CB 2.477 34.971 32.500 -0.009 0.000 1.181 71 K HN -0.074 nan 8.250 nan 0.000 0.425 72 I N 2.004 122.571 120.570 -0.005 0.000 2.530 72 I HA 0.280 4.441 4.170 -0.014 0.000 0.297 72 I C -0.465 175.642 176.117 -0.015 0.000 1.011 72 I CA -0.549 60.745 61.300 -0.009 0.000 1.107 72 I CB 1.976 39.958 38.000 -0.030 0.000 1.285 72 I HN 0.524 nan 8.210 nan 0.000 0.436 73 E N 4.471 124.674 120.200 0.004 0.000 2.340 73 E HA 0.565 4.907 4.350 -0.014 0.000 0.273 73 E C -1.410 175.177 176.600 -0.022 0.000 0.891 73 E CA -0.864 55.525 56.400 -0.018 0.000 0.757 73 E CB 3.220 32.893 29.700 -0.044 0.000 1.231 73 E HN 0.379 nan 8.360 nan 0.000 0.439 74 V N -0.831 119.000 119.914 -0.139 0.000 2.555 74 V HA 0.622 4.734 4.120 -0.014 0.000 0.302 74 V C -0.561 175.423 176.094 -0.184 0.000 1.038 74 V CA -0.608 61.502 62.300 -0.316 0.000 0.887 74 V CB 1.706 33.047 31.823 -0.803 0.000 0.991 74 V HN 0.803 nan 8.190 nan 0.000 0.434 75 E N 3.778 123.931 120.200 -0.079 0.000 2.220 75 E HA 0.483 4.825 4.350 -0.014 0.000 0.256 75 E C -1.491 175.165 176.600 0.093 0.000 0.881 75 E CA -0.661 55.807 56.400 0.113 0.000 0.766 75 E CB 1.283 31.217 29.700 0.391 0.000 1.187 75 E HN 0.701 nan 8.360 nan 0.000 0.419 76 F N 2.142 122.204 119.950 0.185 0.000 2.406 76 F HA 0.168 4.687 4.527 -0.014 0.000 0.327 76 F C 1.367 177.283 175.800 0.193 0.000 1.153 76 F CA -0.025 58.061 58.000 0.143 0.000 1.218 76 F CB 0.661 39.729 39.000 0.114 0.000 1.215 76 F HN 0.488 nan 8.300 nan 0.000 0.570 77 D N 0.644 121.257 120.400 0.355 0.000 2.507 77 D HA 0.099 4.731 4.640 -0.014 0.000 0.280 77 D C 0.833 177.259 176.300 0.209 0.000 1.219 77 D CA -0.199 53.968 54.000 0.279 0.000 1.085 77 D CB 0.854 41.791 40.800 0.228 0.000 1.134 77 D HN 0.573 nan 8.370 nan 0.000 0.583 78 K N -0.617 119.871 120.400 0.147 0.000 2.393 78 K HA 0.210 4.521 4.320 -0.014 0.000 0.193 78 K C 0.937 177.585 176.600 0.079 0.000 1.026 78 K CA -0.259 56.090 56.287 0.103 0.000 1.064 78 K CB 0.494 33.043 32.500 0.081 0.000 0.833 78 K HN 0.220 nan 8.250 nan 0.000 0.521 79 G N 1.283 110.134 108.800 0.085 0.000 2.945 79 G HA2 0.130 4.082 3.960 -0.014 0.000 0.156 79 G HA3 0.130 4.082 3.960 -0.014 0.000 0.156 79 G C -0.901 174.026 174.900 0.045 0.000 1.375 79 G CA -0.761 44.376 45.100 0.061 0.000 1.039 79 G HN 0.245 nan 8.290 nan 0.000 0.586 80 Q N -0.332 119.487 119.800 0.033 0.000 2.349 80 Q HA 0.184 4.516 4.340 -0.014 0.000 0.287 80 Q C 0.513 176.531 176.000 0.029 0.000 1.044 80 Q CA 0.424 56.233 55.803 0.009 0.000 0.918 80 Q CB 1.116 29.855 28.738 0.001 0.000 1.242 80 Q HN 0.419 nan 8.270 nan 0.000 0.405 81 R N 0.226 120.709 120.500 -0.028 0.000 2.362 81 R HA 0.069 4.401 4.340 -0.014 0.000 0.227 81 R C 0.149 176.471 176.300 0.037 0.000 0.905 81 R CA 0.470 56.561 56.100 -0.014 0.000 1.067 81 R CB 0.679 30.741 30.300 -0.397 0.000 1.078 81 R HN 0.755 nan 8.270 nan 0.000 0.516 82 T N -1.490 113.059 114.554 -0.008 0.000 2.903 82 T HA 0.315 4.656 4.350 -0.014 0.000 0.299 82 T C -0.846 173.844 174.700 -0.016 0.000 1.093 82 T CA -1.202 60.885 62.100 -0.021 0.000 1.002 82 T CB 2.345 71.182 68.868 -0.052 0.000 1.127 82 T HN -0.005 nan 8.240 nan 0.000 0.488 83 D N 0.543 120.938 120.400 -0.009 0.000 2.478 83 D HA 0.243 4.875 4.640 -0.014 0.000 0.263 83 D C 1.226 177.481 176.300 -0.074 0.000 1.153 83 D CA -1.053 52.938 54.000 -0.015 0.000 1.038 83 D CB 0.919 41.743 40.800 0.040 0.000 1.120 83 D HN 0.772 nan 8.370 nan 0.000 0.564 84 K N -0.964 119.329 120.400 -0.178 0.000 2.442 84 K HA -0.156 4.156 4.320 -0.014 0.000 0.198 84 K C 0.821 177.177 176.600 -0.406 0.000 1.044 84 K CA 1.114 57.206 56.287 -0.324 0.000 0.948 84 K CB -0.548 31.687 32.500 -0.442 0.000 0.762 84 K HN 0.424 nan 8.250 nan 0.000 0.472 85 Y N 0.406 120.680 120.300 -0.045 0.000 2.457 85 Y HA 0.233 4.775 4.550 -0.013 0.000 0.263 85 Y C 1.376 177.248 175.900 -0.046 0.000 1.164 85 Y CA 0.118 58.194 58.100 -0.040 0.000 1.274 85 Y CB 0.957 39.394 38.460 -0.038 0.000 1.097 85 Y HN 0.334 nan 8.280 nan 0.000 0.523 86 G N 1.026 109.848 108.800 0.037 0.000 2.136 86 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.242 86 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.242 86 G C 0.125 175.008 174.900 -0.029 0.000 0.989 86 G CA -0.436 44.662 45.100 -0.003 0.000 0.682 86 G HN 0.314 nan 8.290 nan 0.000 0.522 87 R N 0.333 120.825 120.500 -0.014 0.000 2.357 87 R HA 0.508 4.839 4.340 -0.014 0.000 0.296 87 R C 1.081 177.279 176.300 -0.171 0.000 1.052 87 R CA 0.069 56.111 56.100 -0.096 0.000 0.988 87 R CB 1.000 31.282 30.300 -0.029 0.000 1.025 87 R HN 0.276 nan 8.270 nan 0.000 0.469 88 G N 2.658 111.192 108.800 -0.443 0.000 2.491 88 G HA2 0.243 4.194 3.960 -0.014 0.000 0.242 88 G HA3 0.243 4.194 3.960 -0.014 0.000 0.242 88 G C -0.289 174.567 174.900 -0.073 0.000 1.266 88 G CA -0.555 44.298 45.100 -0.411 0.000 0.844 88 G HN 0.384 nan 8.290 nan 0.000 0.571 89 L N 1.894 123.210 121.223 0.156 0.000 2.295 89 L HA 0.646 4.977 4.340 -0.014 0.000 0.281 89 L C 0.431 177.356 176.870 0.092 0.000 1.018 89 L CA -0.381 54.528 54.840 0.116 0.000 0.841 89 L CB 1.077 43.189 42.059 0.088 0.000 1.218 89 L HN 0.701 nan 8.230 nan 0.000 0.424 90 A N 2.555 125.348 122.820 -0.045 0.000 2.583 90 A HA 0.766 5.078 4.320 -0.014 0.000 0.289 90 A C -1.879 175.497 177.584 -0.347 0.000 1.151 90 A CA -0.512 51.368 52.037 -0.262 0.000 0.695 90 A CB 1.085 19.836 19.000 -0.415 0.000 1.290 90 A HN 0.411 nan 8.150 nan 0.000 0.419 91 Y N 0.083 120.361 120.300 -0.036 0.000 2.320 91 Y HA 0.605 5.146 4.550 -0.015 0.000 0.334 91 Y C 0.225 176.012 175.900 -0.188 0.000 1.055 91 Y CA -0.159 57.895 58.100 -0.077 0.000 1.143 91 Y CB 1.007 39.504 38.460 0.061 0.000 1.193 91 Y HN 0.400 nan 8.280 nan 0.000 0.477 92 I N 3.979 124.451 120.570 -0.163 0.000 2.441 92 I HA 0.331 4.492 4.170 -0.014 0.000 0.295 92 I C -1.079 174.859 176.117 -0.298 0.000 0.994 92 I CA -0.933 60.259 61.300 -0.181 0.000 1.144 92 I CB 1.316 39.210 38.000 -0.178 0.000 1.314 92 I HN 0.509 nan 8.210 nan 0.000 0.445 93 Y N 3.817 124.078 120.300 -0.065 0.000 2.393 93 Y HA 0.667 5.210 4.550 -0.013 0.000 0.341 93 Y C 0.155 176.024 175.900 -0.051 0.000 0.988 93 Y CA -0.892 57.182 58.100 -0.044 0.000 1.078 93 Y CB 2.101 40.530 38.460 -0.052 0.000 1.203 93 Y HN 0.548 nan 8.280 nan 0.000 0.453 94 A N 2.389 125.264 122.820 0.091 0.000 2.285 94 A HA 0.507 4.818 4.320 -0.014 0.000 0.310 94 A C -0.544 177.067 177.584 0.044 0.000 1.266 94 A CA -0.680 51.379 52.037 0.037 0.000 0.832 94 A CB 0.071 19.068 19.000 -0.005 0.000 1.163 94 A HN 0.909 nan 8.150 nan 0.000 0.499 95 D N 2.030 122.450 120.400 0.033 0.000 2.708 95 D HA -0.206 4.425 4.640 -0.014 0.000 0.236 95 D C 1.172 177.494 176.300 0.035 0.000 1.146 95 D CA 2.516 56.528 54.000 0.020 0.000 0.662 95 D CB -1.206 39.596 40.800 0.004 0.000 1.059 95 D HN 1.923 nan 8.370 nan 0.000 0.428 96 G N -0.382 108.458 108.800 0.066 0.000 2.162 96 G HA2 -0.382 3.570 3.960 -0.014 0.000 0.260 96 G HA3 -0.382 3.570 3.960 -0.014 0.000 0.260 96 G C 0.319 175.328 174.900 0.182 0.000 0.976 96 G CA 0.811 45.958 45.100 0.077 0.000 0.655 96 G HN 0.565 nan 8.290 nan 0.000 0.533 97 K N 0.160 120.663 120.400 0.172 0.000 2.235 97 K HA 0.653 4.964 4.320 -0.014 0.000 0.266 97 K C 0.695 177.334 176.600 0.065 0.000 0.980 97 K CA -0.883 55.480 56.287 0.127 0.000 0.849 97 K CB 0.628 33.165 32.500 0.062 0.000 1.098 97 K HN 0.153 nan 8.250 nan 0.000 0.445 98 M N 5.855 125.424 119.600 -0.051 0.000 2.251 98 M HA -0.009 4.463 4.480 -0.014 0.000 0.346 98 M C 0.406 176.604 176.300 -0.170 0.000 1.499 98 M CA -0.091 54.960 55.300 -0.414 0.000 1.128 98 M CB 0.797 33.134 32.600 -0.438 0.000 1.809 98 M HN 0.602 nan 8.290 nan 0.000 0.464 99 V N 4.797 124.614 119.914 -0.162 0.000 2.343 99 V HA -0.306 3.805 4.120 -0.014 0.000 0.247 99 V C 1.652 177.751 176.094 0.009 0.000 1.051 99 V CA 2.173 64.462 62.300 -0.018 0.000 1.036 99 V CB -1.049 30.766 31.823 -0.013 0.000 0.654 99 V HN 0.832 nan 8.190 nan 0.000 0.451 100 N N 0.454 119.135 118.700 -0.032 0.000 2.094 100 N HA -0.205 4.527 4.740 -0.014 0.000 0.191 100 N C 1.882 177.403 175.510 0.020 0.000 1.023 100 N CA 1.550 54.616 53.050 0.027 0.000 0.857 100 N CB -0.411 38.138 38.487 0.103 0.000 1.013 100 N HN 0.494 nan 8.380 nan 0.000 0.426 101 E N 0.855 121.056 120.200 0.002 0.000 2.107 101 E HA 0.019 4.360 4.350 -0.014 0.000 0.191 101 E C 1.784 178.382 176.600 -0.003 0.000 0.982 101 E CA 0.819 57.211 56.400 -0.013 0.000 0.809 101 E CB -0.158 29.549 29.700 0.012 0.000 0.756 101 E HN 0.292 nan 8.360 nan 0.000 0.459 102 A N 1.546 124.397 122.820 0.051 0.000 1.908 102 A HA -0.174 4.138 4.320 -0.014 0.000 0.218 102 A C 2.477 180.061 177.584 -0.001 0.000 1.181 102 A CA 1.444 53.558 52.037 0.128 0.000 0.627 102 A CB -0.807 18.376 19.000 0.305 0.000 0.818 102 A HN 0.309 nan 8.150 nan 0.000 0.445 103 L N -0.715 120.482 121.223 -0.043 0.000 2.017 103 L HA -0.184 4.147 4.340 -0.014 0.000 0.208 103 L C 2.591 179.345 176.870 -0.194 0.000 1.073 103 L CA 1.362 56.065 54.840 -0.230 0.000 0.745 103 L CB -0.583 41.424 42.059 -0.088 0.000 0.894 103 L HN 0.268 nan 8.230 nan 0.000 0.432 104 V N -0.284 119.578 119.914 -0.087 0.000 2.295 104 V HA -0.283 3.829 4.120 -0.014 0.000 0.246 104 V C 2.637 178.706 176.094 -0.042 0.000 1.049 104 V CA 1.878 64.155 62.300 -0.038 0.000 1.024 104 V CB -0.632 31.180 31.823 -0.018 0.000 0.648 104 V HN 0.416 nan 8.190 nan 0.000 0.447 105 R N 0.540 120.999 120.500 -0.068 0.000 2.127 105 R HA -0.149 4.183 4.340 -0.014 0.000 0.238 105 R C 2.045 178.307 176.300 -0.063 0.000 1.134 105 R CA 1.526 57.592 56.100 -0.057 0.000 0.975 105 R CB -0.458 29.820 30.300 -0.037 0.000 0.865 105 R HN 0.483 nan 8.270 nan 0.000 0.447 106 Q N -0.811 118.903 119.800 -0.143 0.000 2.403 106 Q HA 0.192 4.524 4.340 -0.014 0.000 0.203 106 Q C 0.666 176.562 176.000 -0.173 0.000 0.932 106 Q CA 0.813 56.499 55.803 -0.195 0.000 0.945 106 Q CB 0.578 29.047 28.738 -0.448 0.000 1.045 106 Q HN 0.588 nan 8.270 nan 0.000 0.511 107 G N 1.247 109.988 108.800 -0.098 0.000 2.147 107 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.244 107 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.244 107 G C 0.514 175.212 174.900 -0.337 0.000 1.005 107 G CA 0.336 45.374 45.100 -0.104 0.000 0.713 107 G HN 0.405 nan 8.290 nan 0.000 0.515 108 L N -0.613 120.432 121.223 -0.297 0.000 2.667 108 L HA 0.631 4.963 4.340 -0.014 0.000 0.232 108 L C 1.130 177.880 176.870 -0.200 0.000 1.138 108 L CA 0.667 55.334 54.840 -0.289 0.000 0.921 108 L CB 0.105 41.956 42.059 -0.347 0.000 1.180 108 L HN 0.660 nan 8.230 nan 0.000 0.487 109 A N -0.224 122.494 122.820 -0.170 0.000 2.608 109 A HA 0.678 4.990 4.320 -0.014 0.000 0.292 109 A C -1.340 176.216 177.584 -0.047 0.000 1.066 109 A CA -0.727 51.251 52.037 -0.098 0.000 0.676 109 A CB 1.416 20.386 19.000 -0.050 0.000 1.277 109 A HN 0.005 nan 8.150 nan 0.000 0.413 110 K N 0.115 120.499 120.400 -0.027 0.000 2.166 110 K HA 0.648 4.960 4.320 -0.014 0.000 0.245 110 K C -0.694 175.930 176.600 0.041 0.000 0.967 110 K CA -0.694 55.633 56.287 0.067 0.000 0.863 110 K CB 2.078 34.587 32.500 0.016 0.000 1.107 110 K HN 0.388 nan 8.250 nan 0.000 0.436 111 V N 2.221 122.170 119.914 0.059 0.000 2.508 111 V HA 0.459 4.571 4.120 -0.014 0.000 0.281 111 V C -0.113 175.955 176.094 -0.043 0.000 1.041 111 V CA 0.190 62.499 62.300 0.015 0.000 1.016 111 V CB 0.458 32.289 31.823 0.015 0.000 0.984 111 V HN 0.902 nan 8.190 nan 0.000 0.478 112 A N 3.910 126.682 122.820 -0.080 0.000 2.583 112 A HA 0.762 5.074 4.320 -0.014 0.000 0.289 112 A C -0.646 176.814 177.584 -0.207 0.000 1.151 112 A CA -0.733 51.155 52.037 -0.247 0.000 0.695 112 A CB 0.674 19.421 19.000 -0.422 0.000 1.290 112 A HN 0.917 nan 8.150 nan 0.000 0.419 113 Y N -1.537 118.616 120.300 -0.245 0.000 3.168 113 Y HA -0.182 4.360 4.550 -0.014 0.000 0.207 113 Y C 0.232 175.637 175.900 -0.824 0.000 1.280 113 Y CA 0.324 58.075 58.100 -0.582 0.000 1.235 113 Y CB -1.886 36.371 38.460 -0.338 0.000 1.370 113 Y HN 0.402 nan 8.280 nan 0.000 0.537 114 V N 1.186 120.840 119.914 -0.433 0.000 2.387 114 V HA 0.069 4.180 4.120 -0.014 0.000 0.260 114 V C 0.110 176.069 176.094 -0.226 0.000 1.054 114 V CA 0.175 62.329 62.300 -0.243 0.000 0.967 114 V CB -0.243 31.532 31.823 -0.080 0.000 1.036 114 V HN 0.258 nan 8.190 nan 0.000 0.481 115 Y N 4.496 124.851 120.300 0.092 0.000 2.376 115 Y HA 0.424 4.966 4.550 -0.013 0.000 0.326 115 Y C 0.726 176.662 175.900 0.060 0.000 0.970 115 Y CA -1.365 56.778 58.100 0.071 0.000 1.248 115 Y CB 1.317 39.817 38.460 0.067 0.000 1.117 115 Y HN 0.473 nan 8.280 nan 0.000 0.476 116 K N 3.801 124.322 120.400 0.203 0.000 2.414 116 K HA 0.082 4.394 4.320 -0.014 0.000 0.272 116 K C -1.903 174.768 176.600 0.117 0.000 0.993 116 K CA -1.214 55.151 56.287 0.129 0.000 0.964 116 K CB 0.671 33.228 32.500 0.094 0.000 0.925 116 K HN 0.428 nan 8.250 nan 0.000 0.487 117 P HA 0.058 nan 4.420 nan 0.000 0.256 117 P C -0.515 176.845 177.300 0.099 0.000 1.384 117 P CA 0.005 63.155 63.100 0.083 0.000 0.879 117 P CB 0.134 31.872 31.700 0.064 0.000 1.403 118 N N 2.727 121.502 118.700 0.124 0.000 3.178 118 N HA 0.024 4.755 4.740 -0.014 0.000 0.300 118 N C 0.312 175.905 175.510 0.138 0.000 1.242 118 N CA 0.146 53.274 53.050 0.130 0.000 1.192 118 N CB -0.625 37.940 38.487 0.129 0.000 1.463 118 N HN 0.298 nan 8.380 nan 0.000 0.539 119 N N -1.743 117.034 118.700 0.129 0.000 2.475 119 N HA 0.037 4.769 4.740 -0.014 0.000 0.272 119 N C 0.454 176.020 175.510 0.093 0.000 1.482 119 N CA -0.288 52.842 53.050 0.133 0.000 0.863 119 N CB -0.358 38.186 38.487 0.096 0.000 1.400 119 N HN -0.185 nan 8.380 nan 0.000 0.489 120 T N -0.066 114.515 114.554 0.045 0.000 2.699 120 T HA -0.140 4.202 4.350 -0.014 0.000 0.268 120 T C 0.560 175.134 174.700 -0.209 0.000 1.036 120 T CA 1.425 63.440 62.100 -0.142 0.000 1.147 120 T CB -0.283 68.421 68.868 -0.275 0.000 0.862 120 T HN 0.446 nan 8.240 nan 0.000 0.446 121 H N 0.427 119.509 119.070 0.020 0.000 2.507 121 H HA 0.312 4.860 4.556 -0.014 0.000 0.294 121 H C 1.812 177.189 175.328 0.082 0.000 1.064 121 H CA -0.176 55.850 56.048 -0.036 0.000 1.138 121 H CB -0.068 29.536 29.762 -0.264 0.000 1.515 121 H HN 0.561 nan 8.280 nan 0.000 0.547 122 E N 1.008 121.310 120.200 0.170 0.000 2.058 122 E HA -0.196 4.146 4.350 -0.014 0.000 0.194 122 E C 1.310 177.966 176.600 0.092 0.000 0.997 122 E CA 1.040 57.516 56.400 0.126 0.000 0.801 122 E CB 0.478 30.230 29.700 0.086 0.000 0.746 122 E HN 0.261 nan 8.360 nan 0.000 0.450 123 Q N -0.276 119.580 119.800 0.093 0.000 2.084 123 Q HA -0.191 4.140 4.340 -0.014 0.000 0.202 123 Q C 2.086 178.130 176.000 0.073 0.000 0.978 123 Q CA 1.774 57.617 55.803 0.067 0.000 0.844 123 Q CB -0.809 27.967 28.738 0.063 0.000 0.898 123 Q HN 0.502 nan 8.270 nan 0.000 0.426 124 H N 0.972 120.062 119.070 0.033 0.000 2.290 124 H HA -0.060 4.488 4.556 -0.013 0.000 0.298 124 H C 2.012 177.343 175.328 0.005 0.000 1.087 124 H CA 1.775 57.830 56.048 0.011 0.000 1.291 124 H CB -0.323 29.438 29.762 -0.002 0.000 1.369 124 H HN 0.110 nan 8.280 nan 0.000 0.492 125 L N -0.310 120.863 121.223 -0.085 0.000 2.083 125 L HA -0.153 4.179 4.340 -0.014 0.000 0.209 125 L C 2.785 179.591 176.870 -0.106 0.000 1.083 125 L CA 1.472 56.242 54.840 -0.118 0.000 0.752 125 L CB -0.419 41.658 42.059 0.031 0.000 0.899 125 L HN 0.266 nan 8.230 nan 0.000 0.433 126 R N 0.669 121.135 120.500 -0.056 0.000 2.115 126 R HA -0.169 4.163 4.340 -0.014 0.000 0.230 126 R C 2.342 178.583 176.300 -0.098 0.000 1.111 126 R CA 1.559 57.622 56.100 -0.062 0.000 0.976 126 R CB -0.052 30.227 30.300 -0.034 0.000 0.870 126 R HN 0.417 nan 8.270 nan 0.000 0.445 127 K N -0.514 119.821 120.400 -0.108 0.000 2.103 127 K HA 0.067 4.379 4.320 -0.014 0.000 0.204 127 K C 1.896 178.411 176.600 -0.141 0.000 1.052 127 K CA 1.561 57.783 56.287 -0.109 0.000 0.945 127 K CB -0.341 32.117 32.500 -0.070 0.000 0.722 127 K HN -0.167 nan 8.250 nan 0.000 0.443 128 S N 1.012 116.594 115.700 -0.198 0.000 2.382 128 S HA -0.174 4.288 4.470 -0.014 0.000 0.228 128 S C 1.973 176.496 174.600 -0.128 0.000 1.027 128 S CA 1.422 59.518 58.200 -0.173 0.000 0.991 128 S CB -0.247 62.818 63.200 -0.224 0.000 0.823 128 S HN 0.521 nan 8.310 nan 0.000 0.469 129 E N 1.006 121.133 120.200 -0.122 0.000 2.110 129 E HA -0.127 4.215 4.350 -0.014 0.000 0.193 129 E C 2.116 178.556 176.600 -0.267 0.000 0.988 129 E CA 0.942 57.272 56.400 -0.117 0.000 0.804 129 E CB -0.210 29.446 29.700 -0.074 0.000 0.745 129 E HN 0.484 nan 8.360 nan 0.000 0.458 130 A N 0.649 123.325 122.820 -0.239 0.000 1.933 130 A HA -0.241 4.071 4.320 -0.014 0.000 0.218 130 A C 2.114 179.554 177.584 -0.240 0.000 1.175 130 A CA 1.684 53.559 52.037 -0.271 0.000 0.628 130 A CB -0.543 18.347 19.000 -0.184 0.000 0.814 130 A HN 0.251 nan 8.150 nan 0.000 0.444 131 Q N -0.118 119.580 119.800 -0.170 0.000 2.046 131 Q HA -0.012 4.319 4.340 -0.014 0.000 0.200 131 Q C 2.120 178.048 176.000 -0.119 0.000 0.975 131 Q CA 2.171 57.901 55.803 -0.121 0.000 0.836 131 Q CB -0.699 27.988 28.738 -0.086 0.000 0.896 131 Q HN 0.546 nan 8.270 nan 0.000 0.428 132 A N 0.141 122.889 122.820 -0.120 0.000 1.933 132 A HA -0.221 4.091 4.320 -0.014 0.000 0.218 132 A C 2.082 179.603 177.584 -0.105 0.000 1.175 132 A CA 1.883 53.894 52.037 -0.043 0.000 0.628 132 A CB -0.520 18.527 19.000 0.079 0.000 0.814 132 A HN 0.357 nan 8.150 nan 0.000 0.444 133 K N 0.347 120.469 120.400 -0.464 0.000 2.025 133 K HA -0.156 4.156 4.320 -0.014 0.000 0.207 133 K C 2.107 178.557 176.600 -0.250 0.000 1.049 133 K CA 1.782 57.671 56.287 -0.663 0.000 0.933 133 K CB -0.153 31.764 32.500 -0.973 0.000 0.714 133 K HN 0.620 nan 8.250 nan 0.000 0.438 134 K N 0.121 120.394 120.400 -0.212 0.000 2.362 134 K HA -0.129 4.183 4.320 -0.014 0.000 0.200 134 K C 0.708 177.268 176.600 -0.067 0.000 1.046 134 K CA 1.513 57.727 56.287 -0.121 0.000 0.952 134 K CB 0.102 32.537 32.500 -0.107 0.000 0.753 134 K HN 0.214 nan 8.250 nan 0.000 0.466 135 E N 1.324 121.493 120.200 -0.052 0.000 2.474 135 E HA 0.064 4.405 4.350 -0.014 0.000 0.195 135 E C -0.678 175.930 176.600 0.014 0.000 1.039 135 E CA -0.238 56.153 56.400 -0.016 0.000 0.881 135 E CB 0.319 30.012 29.700 -0.011 0.000 0.970 135 E HN 0.208 nan 8.360 nan 0.000 0.486 136 K N 0.887 121.307 120.400 0.034 0.000 3.148 136 K HA -0.208 4.103 4.320 -0.014 0.000 0.267 136 K C -0.461 176.193 176.600 0.089 0.000 0.996 136 K CA 0.563 56.904 56.287 0.090 0.000 0.737 136 K CB -2.116 30.419 32.500 0.057 0.000 1.308 136 K HN 0.291 nan 8.250 nan 0.000 0.470 137 L N 1.246 122.533 121.223 0.107 0.000 2.326 137 L HA 0.130 4.462 4.340 -0.014 0.000 0.278 137 L C 1.619 178.418 176.870 -0.117 0.000 1.092 137 L CA -0.251 54.601 54.840 0.020 0.000 0.810 137 L CB 0.539 42.608 42.059 0.017 0.000 1.153 137 L HN 0.303 nan 8.230 nan 0.000 0.439 138 N N 2.052 120.622 118.700 -0.216 0.000 1.482 138 N HA -0.385 4.347 4.740 -0.014 0.000 0.143 138 N C 1.314 176.244 175.510 -0.967 0.000 0.494 138 N CA 2.448 55.117 53.050 -0.635 0.000 1.128 138 N CB -0.712 37.366 38.487 -0.682 0.000 1.360 138 N HN 0.603 nan 8.380 nan 0.000 0.441 139 I N 0.165 119.973 120.570 -1.269 0.000 2.143 139 I HA -0.270 3.892 4.170 -0.014 0.000 0.245 139 I C 1.950 177.588 176.117 -0.798 0.000 1.068 139 I CA 2.118 62.754 61.300 -1.106 0.000 1.326 139 I CB -0.327 36.979 38.000 -1.157 0.000 1.028 139 I HN 0.443 nan 8.210 nan 0.000 0.412 140 W N 0.953 122.112 121.300 -0.235 0.000 3.180 140 W HA 0.070 4.725 4.660 -0.008 0.000 0.254 140 W C 1.739 178.201 176.519 -0.094 0.000 1.318 140 W CA -0.197 57.068 57.345 -0.133 0.000 1.608 140 W CB -0.424 28.965 29.460 -0.119 0.000 1.124 140 W HN 0.082 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.705 115.700 0.009 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 141 S CA 0.000 58.228 58.200 0.047 0.000 1.107 141 S CB 0.000 63.219 63.200 0.032 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517