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 2f5g_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKSTRHTKY LCNYHFVWIP KHRRNTLVNE IAEYTKEVLK SIAEELGCEI DATA SEQUENCE IALEVMPDHI HLFVNCPPRY APSYLANYFK GKSARLILKK FPQLNKGKLW DATA SEQUENCE TRSYFVATAG NVSSEVIKKY IEEQWRKEGE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.513 176.600 -0.145 0.000 1.382 2 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 2 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 3 L N 1.346 122.486 121.223 -0.139 0.000 2.485 3 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 3 L C 0.031 176.744 176.870 -0.261 0.000 1.207 3 L CA 1.002 55.721 54.840 -0.201 0.000 0.855 3 L CB 0.155 42.140 42.059 -0.124 0.000 1.114 3 L HN 0.391 nan 8.230 nan 0.000 0.485 4 K N 1.902 122.014 120.400 -0.480 0.000 2.346 4 K HA 0.779 5.099 4.320 -0.000 0.000 0.238 4 K C -1.069 175.328 176.600 -0.338 0.000 1.039 4 K CA -0.797 55.213 56.287 -0.461 0.000 0.861 4 K CB 1.962 34.069 32.500 -0.655 0.000 1.278 4 K HN 0.667 nan 8.250 nan 0.000 0.460 5 S N -0.612 115.035 115.700 -0.088 0.000 2.548 5 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 5 S C -0.359 174.328 174.600 0.145 0.000 1.129 5 S CA -0.828 57.417 58.200 0.075 0.000 0.931 5 S CB 1.530 64.757 63.200 0.045 0.000 1.068 5 S HN 0.674 nan 8.310 nan 0.000 0.480 6 T N -0.414 114.242 114.554 0.171 0.000 2.797 6 T HA 0.504 4.854 4.350 -0.000 0.000 0.267 6 T C 1.276 175.963 174.700 -0.021 0.000 0.986 6 T CA -0.829 61.315 62.100 0.074 0.000 0.999 6 T CB 0.717 69.607 68.868 0.037 0.000 1.508 6 T HN 0.732 nan 8.240 nan 0.000 0.595 7 R N 0.813 121.229 120.500 -0.141 0.000 2.143 7 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 7 R C 0.708 176.838 176.300 -0.283 0.000 1.126 7 R CA 2.532 58.441 56.100 -0.317 0.000 0.927 7 R CB -0.749 29.181 30.300 -0.615 0.000 0.860 7 R HN 0.914 nan 8.270 nan 0.000 0.433 8 H N -1.082 117.998 119.070 0.017 0.000 2.587 8 H HA 0.340 4.895 4.556 -0.000 0.000 0.245 8 H C -0.678 174.684 175.328 0.056 0.000 1.238 8 H CA -0.061 56.004 56.048 0.029 0.000 0.963 8 H CB 0.593 30.360 29.762 0.008 0.000 1.904 8 H HN 0.267 nan 8.280 nan 0.000 0.584 9 T N -1.104 113.552 114.554 0.170 0.000 2.868 9 T HA 0.529 4.879 4.350 -0.000 0.000 0.306 9 T C -1.420 173.388 174.700 0.180 0.000 1.224 9 T CA -1.117 61.082 62.100 0.165 0.000 1.012 9 T CB 2.483 71.427 68.868 0.127 0.000 1.221 9 T HN 0.044 nan 8.240 nan 0.000 0.499 10 K N 2.186 122.660 120.400 0.124 0.000 2.376 10 K HA 0.572 4.892 4.320 -0.000 0.000 0.257 10 K C -1.348 175.290 176.600 0.063 0.000 0.939 10 K CA -0.525 55.801 56.287 0.065 0.000 0.809 10 K CB 1.665 34.184 32.500 0.032 0.000 1.121 10 K HN 0.880 nan 8.250 nan 0.000 0.425 11 Y N 0.126 120.391 120.300 -0.058 0.000 2.609 11 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 11 Y C -1.696 174.171 175.900 -0.053 0.000 1.129 11 Y CA -1.420 56.642 58.100 -0.064 0.000 1.040 11 Y CB 1.501 39.938 38.460 -0.039 0.000 1.310 11 Y HN 0.277 nan 8.280 nan 0.000 0.460 12 L N 3.606 124.857 121.223 0.046 0.000 2.518 12 L HA 0.528 4.868 4.340 -0.000 0.000 0.262 12 L C -2.005 174.900 176.870 0.058 0.000 0.982 12 L CA -0.237 54.580 54.840 -0.038 0.000 0.873 12 L CB 0.830 42.842 42.059 -0.079 0.000 1.198 12 L HN 0.989 nan 8.230 nan 0.000 0.427 13 C N 4.052 123.425 119.300 0.123 0.000 2.362 13 C HA 0.524 4.984 4.460 -0.000 0.000 0.309 13 C C 0.047 174.843 174.990 -0.324 0.000 1.110 13 C CA -0.850 58.109 59.018 -0.099 0.000 1.485 13 C CB 0.215 28.000 27.740 0.075 0.000 1.949 13 C HN 0.681 nan 8.230 nan 0.000 0.419 14 N N 2.046 120.478 118.700 -0.447 0.000 2.399 14 N HA 0.626 5.366 4.740 -0.000 0.000 0.295 14 N C -1.202 174.024 175.510 -0.472 0.000 1.048 14 N CA -0.263 52.566 53.050 -0.368 0.000 0.886 14 N CB 1.478 39.845 38.487 -0.200 0.000 1.185 14 N HN 0.572 nan 8.380 nan 0.000 0.487 15 Y N -0.293 120.053 120.300 0.077 0.000 2.524 15 Y HA 0.325 4.875 4.550 -0.000 0.000 0.347 15 Y C 0.064 175.966 175.900 0.004 0.000 1.005 15 Y CA -0.917 57.165 58.100 -0.030 0.000 1.025 15 Y CB 1.714 39.999 38.460 -0.293 0.000 1.275 15 Y HN 0.348 nan 8.280 nan 0.000 0.460 16 H N 2.825 121.994 119.070 0.166 0.000 2.488 16 H HA 0.389 4.945 4.556 -0.000 0.000 0.322 16 H C -1.425 173.933 175.328 0.050 0.000 1.078 16 H CA -0.533 55.654 56.048 0.232 0.000 1.260 16 H CB 1.075 30.969 29.762 0.220 0.000 1.425 16 H HN 0.523 nan 8.280 nan 0.000 0.471 17 F N 1.765 122.012 119.950 0.495 0.000 2.520 17 F HA 0.408 4.935 4.527 -0.000 0.000 0.322 17 F C -0.119 175.918 175.800 0.394 0.000 1.103 17 F CA -0.811 57.459 58.000 0.449 0.000 0.926 17 F CB 1.894 41.102 39.000 0.347 0.000 1.154 17 F HN 0.107 nan 8.300 nan 0.000 0.453 18 V N 2.323 122.611 119.914 0.623 0.000 2.733 18 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 18 V C -1.434 174.906 176.094 0.410 0.000 1.084 18 V CA -0.863 61.605 62.300 0.278 0.000 0.905 18 V CB 1.771 33.613 31.823 0.031 0.000 1.010 18 V HN 0.831 nan 8.190 nan 0.000 0.424 19 W N 5.474 126.839 121.300 0.109 0.000 3.074 19 W HA 0.890 5.550 4.660 -0.000 0.000 0.332 19 W C -1.592 174.970 176.519 0.071 0.000 1.253 19 W CA -1.278 56.108 57.345 0.067 0.000 1.180 19 W CB 1.071 30.502 29.460 -0.047 0.000 1.445 19 W HN 0.680 nan 8.180 nan 0.000 0.573 20 I N -0.124 120.695 120.570 0.414 0.000 2.892 20 I HA 0.778 4.948 4.170 -0.000 0.000 0.306 20 I C -2.455 174.008 176.117 0.577 0.000 1.078 20 I CA -2.913 58.608 61.300 0.369 0.000 1.032 20 I CB 2.393 40.533 38.000 0.234 0.000 1.229 20 I HN 0.155 nan 8.210 nan 0.000 0.435 21 P HA 0.140 nan 4.420 nan 0.000 0.274 21 P C -0.299 177.117 177.300 0.194 0.000 1.237 21 P CA -0.300 63.054 63.100 0.424 0.000 0.793 21 P CB 1.485 33.327 31.700 0.236 0.000 0.977 22 K N 1.147 121.565 120.400 0.030 0.000 2.001 22 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 22 K C 1.754 178.172 176.600 -0.304 0.000 1.048 22 K CA 1.403 57.572 56.287 -0.198 0.000 0.932 22 K CB -0.096 32.139 32.500 -0.442 0.000 0.715 22 K HN 0.512 nan 8.250 nan 0.000 0.437 23 H N -0.843 118.257 119.070 0.050 0.000 2.460 23 H HA 0.212 4.768 4.556 -0.000 0.000 0.297 23 H C 0.317 175.665 175.328 0.034 0.000 1.023 23 H CA 0.381 56.450 56.048 0.035 0.000 1.321 23 H CB 0.512 30.283 29.762 0.015 0.000 1.455 23 H HN -0.006 nan 8.280 nan 0.000 0.539 24 R N 0.856 121.445 120.500 0.150 0.000 2.670 24 R HA 0.393 4.733 4.340 -0.000 0.000 0.289 24 R C 0.638 176.982 176.300 0.074 0.000 0.965 24 R CA -0.572 55.584 56.100 0.093 0.000 0.899 24 R CB 2.096 32.439 30.300 0.071 0.000 1.173 24 R HN 0.048 nan 8.270 nan 0.000 0.456 25 R N 1.259 121.796 120.500 0.061 0.000 2.323 25 R HA -0.033 4.307 4.340 -0.000 0.000 0.198 25 R C 0.420 176.748 176.300 0.046 0.000 0.988 25 R CA 0.583 56.719 56.100 0.060 0.000 1.041 25 R CB -0.006 30.325 30.300 0.052 0.000 0.926 25 R HN 0.532 nan 8.270 nan 0.000 0.476 26 N N -0.491 118.229 118.700 0.033 0.000 2.401 26 N HA 0.026 4.766 4.740 -0.000 0.000 0.264 26 N C 0.338 175.850 175.510 0.002 0.000 1.238 26 N CA -0.164 52.894 53.050 0.015 0.000 0.889 26 N CB 0.571 39.062 38.487 0.008 0.000 1.196 26 N HN -0.229 nan 8.380 nan 0.000 0.511 27 T N 0.652 115.214 114.554 0.013 0.000 2.732 27 T HA 0.106 4.456 4.350 -0.000 0.000 0.261 27 T C 0.913 175.586 174.700 -0.044 0.000 1.040 27 T CA 0.673 62.767 62.100 -0.011 0.000 1.145 27 T CB 0.012 68.884 68.868 0.007 0.000 0.866 27 T HN 0.237 nan 8.240 nan 0.000 0.427 28 L N 3.693 124.906 121.223 -0.017 0.000 2.387 28 L HA 0.413 4.753 4.340 -0.000 0.000 0.267 28 L C -0.284 176.557 176.870 -0.049 0.000 1.197 28 L CA -0.653 54.169 54.840 -0.031 0.000 1.070 28 L CB -0.443 41.631 42.059 0.026 0.000 1.349 28 L HN 0.106 nan 8.230 nan 0.000 0.422 29 V N -1.221 118.646 119.914 -0.079 0.000 3.102 29 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 29 V C 0.129 176.172 176.094 -0.084 0.000 1.135 29 V CA -0.846 61.415 62.300 -0.065 0.000 1.022 29 V CB 1.624 33.418 31.823 -0.049 0.000 1.056 29 V HN 0.758 nan 8.190 nan 0.000 0.436 30 N N 0.387 119.057 118.700 -0.050 0.000 1.156 30 N HA -0.320 4.420 4.740 -0.000 0.000 0.125 30 N C 0.956 176.444 175.510 -0.036 0.000 0.726 30 N CA 1.987 55.016 53.050 -0.036 0.000 0.887 30 N CB -0.896 37.569 38.487 -0.036 0.000 1.163 30 N HN 0.964 nan 8.380 nan 0.000 0.564 31 E N 0.227 120.407 120.200 -0.033 0.000 2.118 31 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 31 E C 1.806 178.355 176.600 -0.084 0.000 0.992 31 E CA 1.366 57.786 56.400 0.033 0.000 0.804 31 E CB -0.131 29.667 29.700 0.163 0.000 0.741 31 E HN 0.445 nan 8.360 nan 0.000 0.458 32 I N 0.395 120.693 120.570 -0.452 0.000 2.226 32 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 32 I C 2.294 178.324 176.117 -0.145 0.000 1.100 32 I CA 1.091 62.002 61.300 -0.647 0.000 1.374 32 I CB -0.329 37.262 38.000 -0.681 0.000 1.057 32 I HN 0.109 nan 8.210 nan 0.000 0.413 33 A N 0.481 123.251 122.820 -0.084 0.000 1.898 33 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 33 A C 2.215 179.825 177.584 0.044 0.000 1.181 33 A CA 1.502 53.534 52.037 -0.009 0.000 0.620 33 A CB -0.526 18.459 19.000 -0.025 0.000 0.819 33 A HN 0.423 nan 8.150 nan 0.000 0.442 34 E N -1.600 118.639 120.200 0.066 0.000 2.051 34 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 34 E C 1.914 178.621 176.600 0.179 0.000 0.991 34 E CA 1.551 58.016 56.400 0.107 0.000 0.799 34 E CB -0.322 29.448 29.700 0.118 0.000 0.748 34 E HN 0.749 nan 8.360 nan 0.000 0.449 35 Y N 1.710 122.084 120.300 0.123 0.000 2.242 35 Y HA -0.184 4.365 4.550 -0.000 0.000 0.291 35 Y C 2.359 178.355 175.900 0.160 0.000 1.137 35 Y CA 1.558 59.768 58.100 0.182 0.000 1.181 35 Y CB -0.417 38.263 38.460 0.366 0.000 0.989 35 Y HN -0.072 nan 8.280 nan 0.000 0.527 36 T N 0.424 115.049 114.554 0.119 0.000 2.720 36 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 36 T C 1.965 176.679 174.700 0.023 0.000 1.037 36 T CA 1.755 63.900 62.100 0.075 0.000 1.144 36 T CB -0.224 68.745 68.868 0.170 0.000 0.864 36 T HN 0.238 nan 8.240 nan 0.000 0.444 37 K N 0.804 121.218 120.400 0.024 0.000 2.097 37 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 37 K C 2.258 178.854 176.600 -0.007 0.000 1.049 37 K CA 1.348 57.639 56.287 0.007 0.000 0.933 37 K CB -0.046 32.459 32.500 0.009 0.000 0.717 37 K HN 0.459 nan 8.250 nan 0.000 0.442 38 E N 0.153 120.336 120.200 -0.029 0.000 2.051 38 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 38 E C 1.998 178.539 176.600 -0.100 0.000 0.991 38 E CA 1.681 58.054 56.400 -0.046 0.000 0.799 38 E CB -0.114 29.576 29.700 -0.017 0.000 0.748 38 E HN 0.293 nan 8.360 nan 0.000 0.449 39 V N -0.468 119.305 119.914 -0.234 0.000 2.427 39 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 39 V C 2.174 178.258 176.094 -0.018 0.000 1.051 39 V CA 1.337 63.521 62.300 -0.194 0.000 1.048 39 V CB -0.713 30.917 31.823 -0.321 0.000 0.666 39 V HN 0.165 nan 8.190 nan 0.000 0.456 40 L N -0.305 120.949 121.223 0.052 0.000 2.093 40 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 40 L C 2.894 179.883 176.870 0.197 0.000 1.085 40 L CA 1.946 56.899 54.840 0.189 0.000 0.755 40 L CB -0.583 41.562 42.059 0.142 0.000 0.904 40 L HN 0.294 nan 8.230 nan 0.000 0.435 41 K N -0.541 119.915 120.400 0.092 0.000 2.097 41 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 41 K C 2.296 178.946 176.600 0.083 0.000 1.050 41 K CA 1.355 57.692 56.287 0.084 0.000 0.938 41 K CB -0.076 32.448 32.500 0.041 0.000 0.718 41 K HN 0.140 nan 8.250 nan 0.000 0.442 42 S N 1.313 117.043 115.700 0.049 0.000 2.368 42 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 42 S C 1.961 176.579 174.600 0.029 0.000 1.029 42 S CA 0.976 59.195 58.200 0.031 0.000 0.988 42 S CB -0.175 63.028 63.200 0.004 0.000 0.838 42 S HN 0.196 nan 8.310 nan 0.000 0.462 43 I N 1.744 122.328 120.570 0.024 0.000 2.226 43 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 43 I C 2.681 178.743 176.117 -0.092 0.000 1.100 43 I CA 1.014 62.269 61.300 -0.076 0.000 1.374 43 I CB -0.505 37.357 38.000 -0.230 0.000 1.057 43 I HN 0.248 nan 8.210 nan 0.000 0.413 44 A N 0.334 123.243 122.820 0.149 0.000 1.883 44 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 44 A C 2.366 180.011 177.584 0.102 0.000 1.186 44 A CA 1.743 53.925 52.037 0.242 0.000 0.624 44 A CB -0.537 18.654 19.000 0.320 0.000 0.822 44 A HN 0.371 nan 8.150 nan 0.000 0.444 45 E N -0.028 120.219 120.200 0.078 0.000 2.077 45 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 45 E C 1.998 178.621 176.600 0.039 0.000 0.989 45 E CA 1.479 57.913 56.400 0.056 0.000 0.800 45 E CB -0.306 29.422 29.700 0.046 0.000 0.746 45 E HN 0.778 nan 8.360 nan 0.000 0.452 46 E N 0.144 120.356 120.200 0.019 0.000 2.085 46 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 46 E C 2.097 178.695 176.600 -0.003 0.000 0.994 46 E CA 0.928 57.334 56.400 0.010 0.000 0.801 46 E CB -0.042 29.665 29.700 0.012 0.000 0.743 46 E HN 0.262 nan 8.360 nan 0.000 0.453 47 L N -0.660 120.535 121.223 -0.048 0.000 2.558 47 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 47 L C 1.360 178.300 176.870 0.117 0.000 1.128 47 L CA 0.401 55.207 54.840 -0.056 0.000 0.868 47 L CB 0.208 42.054 42.059 -0.354 0.000 1.006 47 L HN 0.402 nan 8.230 nan 0.000 0.454 48 G N -0.314 108.547 108.800 0.101 0.000 2.137 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 48 G C 0.103 175.104 174.900 0.167 0.000 1.002 48 G CA -0.037 45.144 45.100 0.135 0.000 0.702 48 G HN 0.332 nan 8.290 nan 0.000 0.515 49 C N -0.145 119.249 119.300 0.156 0.000 2.364 49 C HA 0.728 5.188 4.460 -0.000 0.000 0.356 49 C C 0.607 175.678 174.990 0.134 0.000 1.201 49 C CA -0.653 58.475 59.018 0.185 0.000 2.227 49 C CB 1.640 29.527 27.740 0.245 0.000 2.387 49 C HN 0.565 nan 8.230 nan 0.000 0.546 50 E N 1.578 121.838 120.200 0.100 0.000 2.129 50 E HA 0.448 4.798 4.350 -0.000 0.000 0.268 50 E C -1.028 175.566 176.600 -0.009 0.000 0.900 50 E CA -0.309 56.113 56.400 0.037 0.000 0.755 50 E CB 0.675 30.379 29.700 0.007 0.000 1.117 50 E HN 0.580 nan 8.360 nan 0.000 0.410 51 I N 6.282 126.847 120.570 -0.009 0.000 2.533 51 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 51 I C 1.179 177.232 176.117 -0.107 0.000 1.109 51 I CA 0.186 61.454 61.300 -0.055 0.000 1.412 51 I CB 0.716 38.700 38.000 -0.027 0.000 1.396 51 I HN 0.708 nan 8.210 nan 0.000 0.543 52 I N 5.493 125.938 120.570 -0.207 0.000 2.494 52 I HA 0.162 4.332 4.170 -0.000 0.000 0.250 52 I C 0.911 176.982 176.117 -0.076 0.000 1.112 52 I CA 0.484 61.640 61.300 -0.240 0.000 1.438 52 I CB 0.091 37.699 38.000 -0.653 0.000 1.111 52 I HN 0.652 nan 8.210 nan 0.000 0.431 53 A N 0.867 123.667 122.820 -0.032 0.000 2.566 53 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 53 A C -1.828 175.705 177.584 -0.086 0.000 1.059 53 A CA -0.333 51.707 52.037 0.005 0.000 0.691 53 A CB 1.720 20.788 19.000 0.113 0.000 1.282 53 A HN 0.065 nan 8.150 nan 0.000 0.401 54 L N 1.116 122.283 121.223 -0.093 0.000 2.482 54 L HA 0.783 5.123 4.340 -0.000 0.000 0.269 54 L C -1.139 175.667 176.870 -0.108 0.000 0.967 54 L CA -0.027 54.731 54.840 -0.137 0.000 0.851 54 L CB 1.883 43.877 42.059 -0.108 0.000 1.242 54 L HN 0.689 nan 8.230 nan 0.000 0.404 55 E N 3.849 123.974 120.200 -0.125 0.000 2.165 55 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 55 E C -1.154 175.333 176.600 -0.188 0.000 0.889 55 E CA -0.475 55.867 56.400 -0.098 0.000 0.756 55 E CB 2.343 32.038 29.700 -0.009 0.000 1.131 55 E HN 0.384 nan 8.360 nan 0.000 0.411 56 V N 5.249 125.063 119.914 -0.168 0.000 2.275 56 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 56 V C -0.380 175.595 176.094 -0.199 0.000 1.028 56 V CA -0.535 61.654 62.300 -0.185 0.000 0.810 56 V CB 0.284 32.054 31.823 -0.088 0.000 1.043 56 V HN 0.683 nan 8.190 nan 0.000 0.453 57 M N 5.247 124.633 119.600 -0.356 0.000 2.573 57 M HA 0.466 4.946 4.480 -0.000 0.000 0.309 57 M C -1.496 174.697 176.300 -0.177 0.000 1.202 57 M CA -2.713 52.406 55.300 -0.301 0.000 0.975 57 M CB 1.077 33.376 32.600 -0.501 0.000 1.600 57 M HN 0.074 nan 8.290 nan 0.000 0.479 58 P HA -0.182 nan 4.420 nan 0.000 0.217 58 P C 0.265 177.578 177.300 0.021 0.000 1.151 58 P CA 1.615 64.703 63.100 -0.020 0.000 0.849 58 P CB 0.094 31.792 31.700 -0.003 0.000 0.787 59 D N -2.955 117.475 120.400 0.050 0.000 2.440 59 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 59 D C 0.414 176.833 176.300 0.198 0.000 1.150 59 D CA -0.198 53.877 54.000 0.125 0.000 0.832 59 D CB -0.584 40.293 40.800 0.129 0.000 0.992 59 D HN 0.332 nan 8.370 nan 0.000 0.502 60 H N -1.902 117.169 119.070 0.003 0.000 2.969 60 H HA 0.414 4.970 4.556 -0.000 0.000 0.304 60 H C -1.846 173.360 175.328 -0.203 0.000 1.400 60 H CA -0.956 55.043 56.048 -0.082 0.000 1.182 60 H CB 0.173 29.877 29.762 -0.098 0.000 1.865 60 H HN -0.122 nan 8.280 nan 0.000 0.512 61 I N 1.933 122.241 120.570 -0.438 0.000 2.465 61 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 61 I C -0.485 175.374 176.117 -0.429 0.000 1.014 61 I CA -0.511 60.383 61.300 -0.677 0.000 1.093 61 I CB 2.116 39.280 38.000 -1.394 0.000 1.267 61 I HN 0.592 nan 8.210 nan 0.000 0.431 62 H N 7.269 126.154 119.070 -0.309 0.000 2.708 62 H HA 0.461 5.017 4.556 -0.000 0.000 0.320 62 H C -1.868 173.389 175.328 -0.119 0.000 0.991 62 H CA -0.928 55.044 56.048 -0.127 0.000 1.243 62 H CB 1.818 31.586 29.762 0.009 0.000 1.446 62 H HN 0.433 nan 8.280 nan 0.000 0.502 63 L N 6.988 128.142 121.223 -0.115 0.000 2.298 63 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 63 L C -1.958 174.952 176.870 0.066 0.000 1.013 63 L CA -0.624 54.130 54.840 -0.143 0.000 0.824 63 L CB 0.883 42.826 42.059 -0.193 0.000 1.221 63 L HN 0.496 nan 8.230 nan 0.000 0.418 64 F N 6.556 126.339 119.950 -0.278 0.000 2.375 64 F HA 0.685 5.212 4.527 0.000 0.000 0.361 64 F C -1.093 174.630 175.800 -0.127 0.000 1.117 64 F CA -0.906 56.948 58.000 -0.243 0.000 1.037 64 F CB 1.405 40.196 39.000 -0.349 0.000 1.192 64 F HN 0.320 nan 8.300 nan 0.000 0.452 65 V N 7.153 127.041 119.914 -0.043 0.000 2.925 65 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 65 V C -1.414 174.643 176.094 -0.062 0.000 1.104 65 V CA -0.767 61.488 62.300 -0.075 0.000 0.954 65 V CB 2.108 33.993 31.823 0.103 0.000 1.022 65 V HN 0.787 nan 8.190 nan 0.000 0.427 66 N N 4.572 123.230 118.700 -0.070 0.000 2.419 66 N HA 0.490 5.230 4.740 -0.000 0.000 0.277 66 N C -1.013 174.605 175.510 0.179 0.000 1.006 66 N CA -0.130 52.916 53.050 -0.008 0.000 0.923 66 N CB 1.318 39.758 38.487 -0.078 0.000 1.140 66 N HN 0.799 nan 8.380 nan 0.000 0.488 67 C N 2.998 122.477 119.300 0.298 0.000 2.971 67 C HA 0.601 5.061 4.460 -0.000 0.000 0.310 67 C C -2.429 172.762 174.990 0.336 0.000 1.285 67 C CA -1.308 57.941 59.018 0.385 0.000 1.593 67 C CB 1.710 29.756 27.740 0.511 0.000 2.076 67 C HN 0.592 nan 8.230 nan 0.000 0.472 68 P HA 0.166 nan 4.420 nan 0.000 0.271 68 P C -1.806 175.332 177.300 -0.271 0.000 1.218 68 P CA -0.717 62.257 63.100 -0.210 0.000 0.780 68 P CB 0.305 31.950 31.700 -0.091 0.000 0.901 69 P HA -0.103 nan 4.420 nan 0.000 0.234 69 P C 0.868 178.042 177.300 -0.209 0.000 1.167 69 P CA 1.042 63.965 63.100 -0.296 0.000 0.763 69 P CB 0.043 31.529 31.700 -0.357 0.000 0.835 70 R N -1.440 118.847 120.500 -0.355 0.000 2.280 70 R HA -0.014 4.325 4.340 -0.000 0.000 0.207 70 R C -0.026 176.027 176.300 -0.411 0.000 1.043 70 R CA 0.361 56.209 56.100 -0.419 0.000 1.006 70 R CB -0.726 29.224 30.300 -0.584 0.000 0.885 70 R HN 0.116 nan 8.270 nan 0.000 0.467 71 Y N 1.073 121.340 120.300 -0.054 0.000 2.342 71 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 71 Y C 0.428 176.346 175.900 0.030 0.000 1.067 71 Y CA -1.483 56.609 58.100 -0.012 0.000 1.128 71 Y CB 1.448 39.965 38.460 0.095 0.000 1.200 71 Y HN 0.048 nan 8.280 nan 0.000 0.464 72 A N 5.076 128.021 122.820 0.209 0.000 2.354 72 A HA 0.400 4.720 4.320 -0.000 0.000 0.269 72 A C -1.772 175.882 177.584 0.116 0.000 1.109 72 A CA -1.448 50.669 52.037 0.133 0.000 0.800 72 A CB 0.386 19.458 19.000 0.120 0.000 1.045 72 A HN 0.624 nan 8.150 nan 0.000 0.489 73 P HA -0.141 nan 4.420 nan 0.000 0.216 73 P C 1.619 179.000 177.300 0.136 0.000 1.153 73 P CA 1.929 64.998 63.100 -0.053 0.000 0.858 73 P CB 0.218 31.826 31.700 -0.154 0.000 0.789 74 S N -2.023 113.762 115.700 0.142 0.000 2.402 74 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 74 S C 1.786 176.391 174.600 0.008 0.000 1.021 74 S CA 0.834 59.114 58.200 0.134 0.000 0.974 74 S CB -1.063 62.268 63.200 0.219 0.000 0.800 74 S HN 0.228 nan 8.310 nan 0.000 0.484 75 Y N 2.293 122.576 120.300 -0.028 0.000 2.200 75 Y HA -0.033 4.516 4.550 -0.000 0.000 0.290 75 Y C 1.760 177.578 175.900 -0.138 0.000 1.137 75 Y CA 1.163 59.229 58.100 -0.056 0.000 1.163 75 Y CB -0.458 37.993 38.460 -0.014 0.000 0.988 75 Y HN 0.128 nan 8.280 nan 0.000 0.518 76 L N -0.041 121.028 121.223 -0.256 0.000 2.017 76 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 76 L C 2.852 179.388 176.870 -0.558 0.000 1.073 76 L CA 1.288 55.886 54.840 -0.403 0.000 0.745 76 L CB -1.121 40.835 42.059 -0.171 0.000 0.894 76 L HN 0.346 nan 8.230 nan 0.000 0.432 77 A N 0.337 122.725 122.820 -0.721 0.000 1.883 77 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 77 A C 2.054 179.147 177.584 -0.819 0.000 1.186 77 A CA 2.057 53.515 52.037 -0.966 0.000 0.624 77 A CB -0.634 17.581 19.000 -1.308 0.000 0.822 77 A HN 0.471 nan 8.150 nan 0.000 0.444 78 N N -1.916 116.419 118.700 -0.608 0.000 2.309 78 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 78 N C 1.519 176.778 175.510 -0.417 0.000 1.018 78 N CA 1.406 54.195 53.050 -0.434 0.000 0.876 78 N CB -0.414 37.933 38.487 -0.233 0.000 0.972 78 N HN 0.677 nan 8.380 nan 0.000 0.434 79 Y N 0.286 120.183 120.300 -0.671 0.000 2.206 79 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 79 Y C 1.907 177.490 175.900 -0.528 0.000 1.123 79 Y CA 0.996 58.699 58.100 -0.662 0.000 1.142 79 Y CB -0.404 37.447 38.460 -1.015 0.000 1.006 79 Y HN -0.177 nan 8.280 nan 0.000 0.518 80 F N 0.706 120.351 119.950 -0.508 0.000 2.134 80 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 80 F C 2.280 177.755 175.800 -0.541 0.000 1.097 80 F CA 1.887 59.612 58.000 -0.459 0.000 1.264 80 F CB -0.378 38.356 39.000 -0.444 0.000 1.001 80 F HN -0.061 nan 8.300 nan 0.000 0.479 81 K N -0.530 119.474 120.400 -0.660 0.000 2.031 81 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 81 K C 2.444 178.953 176.600 -0.152 0.000 1.049 81 K CA 1.148 56.974 56.287 -0.768 0.000 0.939 81 K CB -0.870 30.935 32.500 -1.158 0.000 0.717 81 K HN 0.329 nan 8.250 nan 0.000 0.438 82 G N 1.717 110.369 108.800 -0.247 0.000 2.404 82 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 82 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 82 G C 1.489 176.280 174.900 -0.180 0.000 1.174 82 G CA 0.802 45.807 45.100 -0.158 0.000 0.780 82 G HN 0.211 nan 8.290 nan 0.000 0.537 83 K N 0.860 121.033 120.400 -0.378 0.000 2.103 83 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 83 K C 2.810 179.330 176.600 -0.134 0.000 1.052 83 K CA 1.533 57.605 56.287 -0.359 0.000 0.945 83 K CB -0.148 31.932 32.500 -0.701 0.000 0.722 83 K HN 0.405 nan 8.250 nan 0.000 0.443 84 S N 0.373 116.056 115.700 -0.028 0.000 2.383 84 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 84 S C 2.219 176.940 174.600 0.203 0.000 1.026 84 S CA 0.838 59.124 58.200 0.144 0.000 0.981 84 S CB -0.395 63.003 63.200 0.329 0.000 0.818 84 S HN 0.366 nan 8.310 nan 0.000 0.472 85 A N 2.633 125.599 122.820 0.243 0.000 1.877 85 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 85 A C 2.344 179.934 177.584 0.010 0.000 1.186 85 A CA 1.673 53.734 52.037 0.041 0.000 0.620 85 A CB -0.853 18.145 19.000 -0.004 0.000 0.822 85 A HN 0.609 nan 8.150 nan 0.000 0.443 86 R N -0.332 120.175 120.500 0.010 0.000 2.083 86 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 86 R C 1.984 178.309 176.300 0.042 0.000 1.137 86 R CA 1.775 57.877 56.100 0.003 0.000 0.951 86 R CB -0.425 29.860 30.300 -0.026 0.000 0.851 86 R HN 0.517 nan 8.270 nan 0.000 0.434 87 L N 0.168 121.435 121.223 0.073 0.000 2.056 87 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 87 L C 2.268 179.323 176.870 0.308 0.000 1.078 87 L CA 0.654 55.592 54.840 0.165 0.000 0.749 87 L CB -0.341 41.805 42.059 0.146 0.000 0.901 87 L HN 0.203 nan 8.230 nan 0.000 0.433 88 I N -0.575 120.175 120.570 0.300 0.000 2.252 88 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 88 I C 2.257 178.535 176.117 0.269 0.000 1.102 88 I CA 1.290 62.836 61.300 0.410 0.000 1.385 88 I CB -0.723 37.436 38.000 0.265 0.000 1.064 88 I HN 0.088 nan 8.210 nan 0.000 0.414 89 L N 0.314 121.604 121.223 0.113 0.000 2.131 89 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 89 L C 2.404 179.294 176.870 0.034 0.000 1.092 89 L CA 1.608 56.483 54.840 0.058 0.000 0.759 89 L CB -0.961 41.099 42.059 0.002 0.000 0.903 89 L HN 0.261 nan 8.230 nan 0.000 0.435 90 K N -0.382 120.031 120.400 0.021 0.000 2.103 90 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 90 K C 2.200 178.721 176.600 -0.133 0.000 1.052 90 K CA 1.197 57.463 56.287 -0.035 0.000 0.945 90 K CB 0.070 32.560 32.500 -0.018 0.000 0.722 90 K HN 0.126 nan 8.250 nan 0.000 0.443 91 K N -0.561 119.707 120.400 -0.219 0.000 2.228 91 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 91 K C -0.478 175.600 176.600 -0.871 0.000 1.051 91 K CA 0.577 56.484 56.287 -0.632 0.000 0.960 91 K CB 0.272 32.140 32.500 -1.053 0.000 0.743 91 K HN 0.005 nan 8.250 nan 0.000 0.458 92 F N 1.373 121.277 119.950 -0.078 0.000 2.564 92 F HA 0.289 4.816 4.527 -0.000 0.000 0.361 92 F C -1.787 173.986 175.800 -0.045 0.000 1.161 92 F CA -2.225 55.740 58.000 -0.059 0.000 1.198 92 F CB 1.718 40.693 39.000 -0.041 0.000 1.424 92 F HN -0.049 nan 8.300 nan 0.000 0.517 93 P HA -0.260 nan 4.420 nan 0.000 0.220 93 P C 1.207 178.528 177.300 0.035 0.000 1.144 93 P CA 1.408 64.520 63.100 0.021 0.000 0.800 93 P CB 0.245 31.938 31.700 -0.012 0.000 0.772 94 Q N 0.003 119.840 119.800 0.062 0.000 2.436 94 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 94 Q C 1.861 177.875 176.000 0.023 0.000 0.965 94 Q CA 0.834 56.659 55.803 0.037 0.000 0.910 94 Q CB -1.071 27.692 28.738 0.042 0.000 0.980 94 Q HN 0.340 nan 8.270 nan 0.000 0.491 95 L N 2.024 123.272 121.223 0.042 0.000 2.650 95 L HA -0.058 4.282 4.340 -0.000 0.000 0.235 95 L C 1.759 178.631 176.870 0.002 0.000 1.149 95 L CA 0.143 54.991 54.840 0.013 0.000 0.887 95 L CB -0.757 41.308 42.059 0.011 0.000 1.021 95 L HN 0.254 nan 8.230 nan 0.000 0.441 96 N N 2.544 121.245 118.700 0.001 0.000 1.668 96 N HA -0.361 4.379 4.740 -0.000 0.000 0.135 96 N C 0.874 176.378 175.510 -0.011 0.000 0.630 96 N CA 1.999 55.044 53.050 -0.008 0.000 0.819 96 N CB -0.364 38.114 38.487 -0.015 0.000 0.811 96 N HN 0.111 nan 8.380 nan 0.000 1.247 97 K N 1.017 121.391 120.400 -0.042 0.000 3.082 97 K HA -0.238 4.082 4.320 -0.000 0.000 0.246 97 K C 0.823 177.439 176.600 0.027 0.000 0.842 97 K CA 0.899 57.130 56.287 -0.094 0.000 0.612 97 K CB -1.901 30.452 32.500 -0.245 0.000 1.403 97 K HN 0.825 nan 8.250 nan 0.000 0.484 98 G N 0.086 108.913 108.800 0.045 0.000 2.512 98 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 98 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 98 G C -0.836 174.107 174.900 0.070 0.000 1.246 98 G CA -0.136 45.013 45.100 0.081 0.000 0.919 98 G HN 0.122 nan 8.290 nan 0.000 0.577 99 K N 0.369 120.810 120.400 0.067 0.000 2.414 99 K HA 0.292 4.611 4.320 -0.000 0.000 0.272 99 K C 1.368 177.935 176.600 -0.056 0.000 0.993 99 K CA -0.160 56.129 56.287 0.003 0.000 0.964 99 K CB 1.263 33.773 32.500 0.017 0.000 0.925 99 K HN 0.560 nan 8.250 nan 0.000 0.487 100 L N 1.626 122.729 121.223 -0.201 0.000 2.095 100 L HA 0.068 4.408 4.340 -0.000 0.000 0.204 100 L C 0.025 176.646 176.870 -0.415 0.000 1.080 100 L CA 1.334 55.912 54.840 -0.435 0.000 0.759 100 L CB 0.035 41.604 42.059 -0.818 0.000 0.914 100 L HN 0.570 nan 8.230 nan 0.000 0.439 101 W N -0.603 120.717 121.300 0.034 0.000 2.576 101 W HA 0.537 5.197 4.660 -0.000 0.000 0.360 101 W C 0.674 177.197 176.519 0.008 0.000 1.109 101 W CA -0.549 56.827 57.345 0.053 0.000 1.237 101 W CB 0.264 29.731 29.460 0.012 0.000 1.369 101 W HN -0.072 nan 8.180 nan 0.000 0.609 102 T N -1.281 113.458 114.554 0.309 0.000 2.788 102 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 102 T C 0.781 175.583 174.700 0.170 0.000 0.984 102 T CA -0.485 61.712 62.100 0.162 0.000 0.972 102 T CB 1.211 70.164 68.868 0.142 0.000 1.039 102 T HN 0.434 nan 8.240 nan 0.000 0.530 103 R N 0.051 120.620 120.500 0.115 0.000 2.297 103 R HA 0.291 4.631 4.340 -0.000 0.000 0.197 103 R C 0.437 176.814 176.300 0.129 0.000 0.943 103 R CA 0.098 56.263 56.100 0.109 0.000 1.038 103 R CB -0.702 29.641 30.300 0.073 0.000 0.957 103 R HN 0.636 nan 8.270 nan 0.000 0.484 104 S N -0.406 115.371 115.700 0.128 0.000 2.693 104 S HA 0.537 5.007 4.470 -0.000 0.000 0.276 104 S C -1.049 173.698 174.600 0.244 0.000 1.192 104 S CA -0.308 57.945 58.200 0.089 0.000 0.994 104 S CB 0.958 64.193 63.200 0.058 0.000 1.012 104 S HN 0.331 nan 8.310 nan 0.000 0.550 105 Y N -1.089 119.306 120.300 0.158 0.000 2.662 105 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 105 Y C -1.771 174.300 175.900 0.285 0.000 1.185 105 Y CA -1.737 56.517 58.100 0.258 0.000 1.074 105 Y CB 0.413 39.013 38.460 0.234 0.000 1.330 105 Y HN 0.529 nan 8.280 nan 0.000 0.458 106 F N 2.946 123.125 119.950 0.383 0.000 2.469 106 F HA 0.810 5.337 4.527 -0.000 0.000 0.332 106 F C -1.601 174.402 175.800 0.339 0.000 1.103 106 F CA -1.232 56.904 58.000 0.226 0.000 0.979 106 F CB 1.699 40.768 39.000 0.116 0.000 1.137 106 F HN 0.672 nan 8.300 nan 0.000 0.463 107 V N 5.499 125.222 119.914 -0.318 0.000 2.733 107 V HA 0.905 5.025 4.120 -0.000 0.000 0.306 107 V C -1.693 174.088 176.094 -0.521 0.000 1.084 107 V CA -0.103 62.040 62.300 -0.261 0.000 0.905 107 V CB 1.450 33.273 31.823 0.000 0.000 1.010 107 V HN 1.289 nan 8.190 nan 0.000 0.424 108 A N 3.871 126.522 122.820 -0.282 0.000 2.488 108 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 108 A C -0.187 177.468 177.584 0.117 0.000 1.044 108 A CA -0.080 51.882 52.037 -0.125 0.000 0.693 108 A CB 1.834 20.764 19.000 -0.115 0.000 1.272 108 A HN 1.359 nan 8.150 nan 0.000 0.402 109 T N -0.112 114.515 114.554 0.121 0.000 2.868 109 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 109 T C 0.205 174.977 174.700 0.119 0.000 1.028 109 T CA 0.212 62.374 62.100 0.104 0.000 1.059 109 T CB 1.369 70.276 68.868 0.065 0.000 0.991 109 T HN 2.031 nan 8.240 nan 0.000 0.531 110 A N 0.433 123.308 122.820 0.092 0.000 2.486 110 A HA 0.969 5.289 4.320 -0.000 0.000 0.300 110 A C 0.091 177.730 177.584 0.093 0.000 1.048 110 A CA -0.322 51.815 52.037 0.168 0.000 0.696 110 A CB 1.510 20.723 19.000 0.355 0.000 1.278 110 A HN 1.976 nan 8.150 nan 0.000 0.405 111 G N 0.266 109.120 108.800 0.091 0.000 2.329 111 G HA2 0.380 4.339 3.960 -0.000 0.000 0.308 111 G HA3 0.380 4.339 3.960 -0.000 0.000 0.308 111 G C -1.481 173.442 174.900 0.038 0.000 1.587 111 G CA -0.754 44.377 45.100 0.051 0.000 0.978 111 G HN 0.890 nan 8.290 nan 0.000 0.685 112 N N -0.050 118.667 118.700 0.029 0.000 2.711 112 N HA 0.358 5.098 4.740 -0.000 0.000 0.263 112 N C -0.195 175.323 175.510 0.013 0.000 1.667 112 N CA -0.484 52.580 53.050 0.023 0.000 0.785 112 N CB 2.192 40.695 38.487 0.027 0.000 1.231 112 N HN 0.602 nan 8.380 nan 0.000 0.503 113 V N 1.622 121.540 119.914 0.006 0.000 2.763 113 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 113 V C 0.524 176.623 176.094 0.008 0.000 1.059 113 V CA 0.175 62.476 62.300 0.001 0.000 1.138 113 V CB 0.712 32.530 31.823 -0.008 0.000 0.940 113 V HN 0.616 nan 8.190 nan 0.000 0.489 114 S N 3.980 119.686 115.700 0.010 0.000 2.632 114 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 114 S C 1.291 175.904 174.600 0.021 0.000 1.260 114 S CA -0.008 58.200 58.200 0.015 0.000 1.010 114 S CB 1.479 64.688 63.200 0.015 0.000 0.965 114 S HN 1.283 nan 8.310 nan 0.000 0.534 115 S N 1.046 116.760 115.700 0.024 0.000 2.423 115 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 115 S C 1.236 175.859 174.600 0.039 0.000 1.014 115 S CA 1.058 59.277 58.200 0.032 0.000 0.965 115 S CB -0.775 62.442 63.200 0.028 0.000 0.785 115 S HN 0.813 nan 8.310 nan 0.000 0.495 116 E N 1.419 121.639 120.200 0.033 0.000 2.110 116 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 116 E C 2.088 178.717 176.600 0.047 0.000 0.988 116 E CA 1.037 57.458 56.400 0.036 0.000 0.804 116 E CB -0.559 29.157 29.700 0.027 0.000 0.745 116 E HN 0.398 nan 8.360 nan 0.000 0.458 117 V N 0.852 120.791 119.914 0.043 0.000 2.358 117 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 117 V C 2.126 178.273 176.094 0.089 0.000 1.047 117 V CA 1.485 63.816 62.300 0.052 0.000 1.035 117 V CB -0.352 31.486 31.823 0.026 0.000 0.658 117 V HN 0.259 nan 8.190 nan 0.000 0.452 118 I N -0.185 120.432 120.570 0.079 0.000 2.252 118 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 118 I C 2.563 178.774 176.117 0.157 0.000 1.102 118 I CA 1.758 63.127 61.300 0.114 0.000 1.385 118 I CB -0.379 37.666 38.000 0.074 0.000 1.064 118 I HN 0.261 nan 8.210 nan 0.000 0.414 119 K N 1.489 121.954 120.400 0.108 0.000 2.057 119 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 119 K C 2.247 178.908 176.600 0.102 0.000 1.049 119 K CA 1.653 57.998 56.287 0.098 0.000 0.931 119 K CB -0.060 32.479 32.500 0.066 0.000 0.714 119 K HN 0.103 nan 8.250 nan 0.000 0.440 120 K N -0.336 120.122 120.400 0.096 0.000 2.057 120 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 120 K C 2.189 178.844 176.600 0.092 0.000 1.049 120 K CA 1.621 57.957 56.287 0.082 0.000 0.931 120 K CB -0.349 32.195 32.500 0.073 0.000 0.714 120 K HN 0.222 nan 8.250 nan 0.000 0.440 121 Y N 1.573 121.893 120.300 0.033 0.000 2.128 121 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 121 Y C 1.798 177.722 175.900 0.041 0.000 1.154 121 Y CA 1.817 59.934 58.100 0.028 0.000 1.149 121 Y CB -0.232 38.242 38.460 0.022 0.000 0.976 121 Y HN 0.033 nan 8.280 nan 0.000 0.505 122 I N 0.055 120.644 120.570 0.032 0.000 2.163 122 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 122 I C 2.284 178.436 176.117 0.058 0.000 1.085 122 I CA 1.554 62.868 61.300 0.024 0.000 1.347 122 I CB -0.411 37.702 38.000 0.187 0.000 1.044 122 I HN 0.233 nan 8.210 nan 0.000 0.408 123 E N 0.583 120.830 120.200 0.078 0.000 2.106 123 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 123 E C 2.088 178.712 176.600 0.040 0.000 0.984 123 E CA 0.932 57.394 56.400 0.103 0.000 0.806 123 E CB -0.250 29.491 29.700 0.067 0.000 0.750 123 E HN 0.447 nan 8.360 nan 0.000 0.458 124 E N 0.630 120.794 120.200 -0.059 0.000 2.110 124 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 124 E C 1.995 178.496 176.600 -0.165 0.000 0.988 124 E CA 0.726 57.069 56.400 -0.095 0.000 0.804 124 E CB 0.004 29.638 29.700 -0.111 0.000 0.745 124 E HN 0.250 nan 8.360 nan 0.000 0.458 125 Q N -0.738 118.864 119.800 -0.331 0.000 2.119 125 Q HA -0.134 4.205 4.340 -0.000 0.000 0.201 125 Q C 2.052 177.853 176.000 -0.332 0.000 0.972 125 Q CA 0.979 56.536 55.803 -0.410 0.000 0.847 125 Q CB -0.574 27.783 28.738 -0.634 0.000 0.903 125 Q HN 0.439 nan 8.270 nan 0.000 0.433 126 W N 0.958 122.186 121.300 -0.121 0.000 2.436 126 W HA -0.011 4.648 4.660 -0.000 0.000 0.284 126 W C 2.519 179.005 176.519 -0.056 0.000 1.225 126 W CA 0.599 57.901 57.345 -0.071 0.000 1.271 126 W CB 0.002 29.429 29.460 -0.056 0.000 1.114 126 W HN 0.113 nan 8.180 nan 0.000 0.559 127 R N 1.083 121.666 120.500 0.138 0.000 2.092 127 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 127 R C 1.791 178.112 176.300 0.035 0.000 1.119 127 R CA 1.416 57.564 56.100 0.079 0.000 0.970 127 R CB -0.102 30.223 30.300 0.042 0.000 0.864 127 R HN 0.107 nan 8.270 nan 0.000 0.440 128 K N -0.312 120.080 120.400 -0.014 0.000 2.076 128 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 128 K C 1.979 178.557 176.600 -0.037 0.000 1.051 128 K CA 1.317 57.583 56.287 -0.034 0.000 0.949 128 K CB 0.010 32.470 32.500 -0.067 0.000 0.726 128 K HN 0.077 nan 8.250 nan 0.000 0.443 129 E N 0.590 120.746 120.200 -0.073 0.000 2.072 129 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 129 E C 0.522 177.137 176.600 0.026 0.000 0.982 129 E CA 1.164 57.514 56.400 -0.083 0.000 0.803 129 E CB 0.035 29.575 29.700 -0.266 0.000 0.755 129 E HN 0.302 nan 8.360 nan 0.000 0.453 130 G N -0.064 108.808 108.800 0.120 0.000 2.746 130 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.685 130 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.685 130 G C -0.662 174.397 174.900 0.265 0.000 1.350 130 G CA -0.176 45.017 45.100 0.155 0.000 0.837 130 G HN 0.465 nan 8.290 nan 0.000 0.564 131 E N 0.000 120.314 120.200 0.190 0.000 2.725 131 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 131 E CA 0.000 56.508 56.400 0.180 0.000 0.976 131 E CB 0.000 29.747 29.700 0.079 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440