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 1l8h_1_J DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.104 62.100 0.006 0.000 1.349 12 T CB 0.000 68.872 68.868 0.006 0.000 0.612 13 N N 0.925 119.630 118.700 0.009 0.000 2.454 13 N HA 0.458 5.181 4.740 -0.027 0.000 0.254 13 N C -0.799 174.721 175.510 0.015 0.000 1.228 13 N CA -0.022 53.036 53.050 0.013 0.000 0.900 13 N CB 0.348 38.843 38.487 0.014 0.000 1.089 13 N HN 0.469 nan 8.380 nan 0.000 0.449 14 L N 3.078 124.313 121.223 0.020 0.000 2.360 14 L HA 0.437 4.760 4.340 -0.027 0.000 0.271 14 L C -0.554 176.338 176.870 0.038 0.000 1.057 14 L CA -0.472 54.382 54.840 0.023 0.000 0.803 14 L CB 0.824 42.897 42.059 0.023 0.000 1.207 14 L HN 0.402 nan 8.230 nan 0.000 0.445 15 L N 2.338 123.582 121.223 0.035 0.000 2.416 15 L HA 0.238 4.561 4.340 -0.027 0.000 0.262 15 L C -0.420 176.503 176.870 0.089 0.000 1.093 15 L CA -0.385 54.488 54.840 0.056 0.000 0.801 15 L CB 0.771 42.847 42.059 0.029 0.000 1.191 15 L HN 0.596 nan 8.230 nan 0.000 0.459 16 Y N 0.631 120.928 120.300 -0.004 0.000 2.359 16 Y HA 0.309 4.849 4.550 -0.016 0.000 0.330 16 Y C 0.159 176.056 175.900 -0.005 0.000 1.143 16 Y CA 0.386 58.484 58.100 -0.004 0.000 1.318 16 Y CB 1.057 39.515 38.460 -0.004 0.000 1.234 16 Y HN 0.619 nan 8.280 nan 0.000 0.522 17 T N 5.967 119.990 114.554 -0.885 0.000 3.097 17 T HA 0.269 4.603 4.350 -0.027 0.000 0.332 17 T C 0.029 174.292 174.700 -0.728 0.000 1.269 17 T CA -0.832 60.825 62.100 -0.739 0.000 1.076 17 T CB 1.069 69.756 68.868 -0.302 0.000 1.209 17 T HN 0.848 nan 8.240 nan 0.000 0.474 18 R N 2.179 122.349 120.500 -0.550 0.000 2.357 18 R HA 0.073 4.396 4.340 -0.027 0.000 0.202 18 R C 0.792 177.012 176.300 -0.134 0.000 1.047 18 R CA -0.071 55.882 56.100 -0.246 0.000 1.034 18 R CB -0.114 30.112 30.300 -0.123 0.000 0.875 18 R HN 0.370 nan 8.270 nan 0.000 0.473 19 N N 2.926 121.533 118.700 -0.154 0.000 2.416 19 N HA -0.089 4.634 4.740 -0.027 0.000 0.271 19 N C -0.150 175.328 175.510 -0.054 0.000 1.245 19 N CA 0.284 53.281 53.050 -0.089 0.000 0.940 19 N CB 0.538 38.972 38.487 -0.089 0.000 1.175 19 N HN 0.207 nan 8.380 nan 0.000 0.483 20 D N 2.632 123.014 120.400 -0.031 0.000 2.644 20 D HA -0.051 4.573 4.640 -0.027 0.000 0.252 20 D C 0.124 176.418 176.300 -0.009 0.000 1.254 20 D CA -0.241 53.753 54.000 -0.010 0.000 0.884 20 D CB -0.554 40.245 40.800 -0.003 0.000 1.034 20 D HN 0.123 nan 8.370 nan 0.000 0.473 21 V N -1.496 118.410 119.914 -0.014 0.000 2.472 21 V HA 0.427 4.531 4.120 -0.027 0.000 0.290 21 V C 0.624 176.716 176.094 -0.004 0.000 1.037 21 V CA -1.207 61.087 62.300 -0.011 0.000 0.908 21 V CB 0.944 32.757 31.823 -0.017 0.000 0.985 21 V HN 0.257 nan 8.190 nan 0.000 0.454 22 S N 1.605 117.304 115.700 -0.001 0.000 2.642 22 S HA -0.086 4.368 4.470 -0.027 0.000 0.308 22 S C 0.567 175.169 174.600 0.003 0.000 1.255 22 S CA 0.525 58.727 58.200 0.003 0.000 1.057 22 S CB -0.048 63.152 63.200 0.001 0.000 0.785 22 S HN 0.862 nan 8.310 nan 0.000 0.500 23 D N 2.432 122.838 120.400 0.009 0.000 2.265 23 D HA -0.088 4.536 4.640 -0.027 0.000 0.208 23 D C 1.965 178.268 176.300 0.005 0.000 0.977 23 D CA 1.474 55.481 54.000 0.010 0.000 0.871 23 D CB -0.322 40.488 40.800 0.017 0.000 0.925 23 D HN 0.623 nan 8.370 nan 0.000 0.485 24 S N 0.219 115.921 115.700 0.003 0.000 2.349 24 S HA -0.215 4.238 4.470 -0.027 0.000 0.216 24 S C 1.842 176.441 174.600 -0.002 0.000 1.033 24 S CA 1.282 59.483 58.200 0.001 0.000 1.021 24 S CB -0.171 63.029 63.200 0.000 0.000 0.968 24 S HN 0.209 nan 8.310 nan 0.000 0.426 25 E N 0.620 120.818 120.200 -0.004 0.000 2.077 25 E HA -0.120 4.213 4.350 -0.027 0.000 0.193 25 E C 2.363 178.957 176.600 -0.009 0.000 0.989 25 E CA 0.992 57.388 56.400 -0.007 0.000 0.800 25 E CB -0.085 29.610 29.700 -0.009 0.000 0.746 25 E HN 0.484 nan 8.360 nan 0.000 0.452 26 K N 0.965 121.360 120.400 -0.008 0.000 1.987 26 K HA -0.214 4.090 4.320 -0.027 0.000 0.216 26 K C 2.150 178.745 176.600 -0.009 0.000 1.051 26 K CA 1.505 57.785 56.287 -0.011 0.000 0.942 26 K CB -0.152 32.343 32.500 -0.008 0.000 0.722 26 K HN -0.025 nan 8.250 nan 0.000 0.444 27 K N 0.164 120.561 120.400 -0.004 0.000 2.113 27 K HA -0.175 4.128 4.320 -0.027 0.000 0.208 27 K C 2.200 178.797 176.600 -0.005 0.000 1.047 27 K CA 1.334 57.619 56.287 -0.003 0.000 0.928 27 K CB -0.172 32.328 32.500 0.001 0.000 0.716 27 K HN 0.207 nan 8.250 nan 0.000 0.446 28 A N 0.773 123.590 122.820 -0.006 0.000 1.877 28 A HA -0.154 4.150 4.320 -0.027 0.000 0.216 28 A C 2.264 179.842 177.584 -0.011 0.000 1.186 28 A CA 2.049 54.081 52.037 -0.007 0.000 0.620 28 A CB -0.913 18.082 19.000 -0.007 0.000 0.822 28 A HN 0.248 nan 8.150 nan 0.000 0.443 29 T N -0.083 114.463 114.554 -0.014 0.000 2.674 29 T HA -0.126 4.208 4.350 -0.027 0.000 0.265 29 T C 1.871 176.558 174.700 -0.020 0.000 1.039 29 T CA 1.653 63.742 62.100 -0.019 0.000 1.150 29 T CB -0.583 68.272 68.868 -0.022 0.000 0.864 29 T HN 0.143 nan 8.240 nan 0.000 0.427 30 V N 2.123 122.026 119.914 -0.019 0.000 2.527 30 V HA -0.208 3.895 4.120 -0.027 0.000 0.255 30 V C 2.581 178.666 176.094 -0.016 0.000 1.081 30 V CA 1.626 63.915 62.300 -0.019 0.000 1.092 30 V CB -0.650 31.165 31.823 -0.014 0.000 0.673 30 V HN 0.487 nan 8.190 nan 0.000 0.470 31 E N -0.259 119.934 120.200 -0.012 0.000 2.028 31 E HA -0.149 4.184 4.350 -0.027 0.000 0.190 31 E C 2.167 178.762 176.600 -0.009 0.000 0.984 31 E CA 0.966 57.362 56.400 -0.008 0.000 0.800 31 E CB -0.572 29.125 29.700 -0.005 0.000 0.758 31 E HN 0.486 nan 8.360 nan 0.000 0.448 32 L N 1.144 122.359 121.223 -0.013 0.000 2.012 32 L HA -0.173 4.150 4.340 -0.027 0.000 0.210 32 L C 2.197 179.054 176.870 -0.022 0.000 1.073 32 L CA 1.447 56.278 54.840 -0.014 0.000 0.748 32 L CB -0.808 41.240 42.059 -0.018 0.000 0.891 32 L HN 0.040 nan 8.230 nan 0.000 0.431 33 L N 0.117 121.321 121.223 -0.033 0.000 1.961 33 L HA -0.209 4.115 4.340 -0.027 0.000 0.210 33 L C 2.473 179.317 176.870 -0.045 0.000 1.072 33 L CA 1.756 56.565 54.840 -0.052 0.000 0.749 33 L CB -1.514 40.513 42.059 -0.053 0.000 0.889 33 L HN 0.404 nan 8.230 nan 0.000 0.432 34 N N -0.558 118.125 118.700 -0.028 0.000 2.258 34 N HA -0.234 4.489 4.740 -0.027 0.000 0.187 34 N C 2.047 177.556 175.510 -0.003 0.000 1.012 34 N CA 0.816 53.856 53.050 -0.017 0.000 0.870 34 N CB -0.101 38.380 38.487 -0.009 0.000 0.977 34 N HN 0.282 nan 8.380 nan 0.000 0.434 35 R N 0.780 121.280 120.500 0.000 0.000 2.066 35 R HA -0.083 4.241 4.340 -0.027 0.000 0.232 35 R C 1.716 178.039 176.300 0.039 0.000 1.131 35 R CA 1.110 57.220 56.100 0.017 0.000 0.955 35 R CB 0.022 30.330 30.300 0.013 0.000 0.851 35 R HN 0.265 nan 8.270 nan 0.000 0.432 36 Q N 0.219 120.036 119.800 0.028 0.000 2.050 36 Q HA -0.106 4.218 4.340 -0.027 0.000 0.202 36 Q C 2.320 178.379 176.000 0.099 0.000 0.980 36 Q CA 1.363 57.212 55.803 0.076 0.000 0.840 36 Q CB -0.564 28.139 28.738 -0.058 0.000 0.898 36 Q HN 0.213 nan 8.270 nan 0.000 0.424 37 V N 1.920 121.825 119.914 -0.015 0.000 2.250 37 V HA -0.296 3.808 4.120 -0.027 0.000 0.250 37 V C 2.419 178.565 176.094 0.087 0.000 1.060 37 V CA 1.653 63.955 62.300 0.002 0.000 1.030 37 V CB -0.734 31.076 31.823 -0.022 0.000 0.643 37 V HN 0.254 nan 8.190 nan 0.000 0.445 38 I N -0.131 120.480 120.570 0.067 0.000 2.091 38 I HA -0.354 3.800 4.170 -0.027 0.000 0.239 38 I C 2.579 178.747 176.117 0.085 0.000 1.061 38 I CA 2.293 63.631 61.300 0.063 0.000 1.317 38 I CB -1.539 36.488 38.000 0.044 0.000 1.031 38 I HN 0.474 nan 8.210 nan 0.000 0.401 39 Q N 0.269 120.133 119.800 0.106 0.000 2.077 39 Q HA -0.247 4.076 4.340 -0.027 0.000 0.206 39 Q C 2.389 178.425 176.000 0.061 0.000 0.989 39 Q CA 2.085 57.937 55.803 0.080 0.000 0.853 39 Q CB -0.174 28.625 28.738 0.102 0.000 0.907 39 Q HN 0.342 nan 8.270 nan 0.000 0.418 40 F N 0.431 120.347 119.950 -0.055 0.000 2.084 40 F HA -0.164 4.353 4.527 -0.016 0.000 0.296 40 F C 2.169 177.941 175.800 -0.047 0.000 1.111 40 F CA 1.119 59.082 58.000 -0.061 0.000 1.224 40 F CB -0.429 38.552 39.000 -0.031 0.000 0.991 40 F HN 0.097 nan 8.300 nan 0.000 0.471 41 I N -0.086 120.590 120.570 0.177 0.000 2.113 41 I HA -0.377 3.776 4.170 -0.027 0.000 0.242 41 I C 2.287 178.425 176.117 0.035 0.000 1.064 41 I CA 1.964 63.319 61.300 0.090 0.000 1.320 41 I CB -0.548 37.494 38.000 0.070 0.000 1.028 41 I HN 0.130 nan 8.210 nan 0.000 0.406 42 D N 0.974 121.387 120.400 0.021 0.000 2.087 42 D HA -0.220 4.403 4.640 -0.027 0.000 0.192 42 D C 2.039 178.305 176.300 -0.057 0.000 0.993 42 D CA 1.265 55.261 54.000 -0.006 0.000 0.828 42 D CB -0.227 40.573 40.800 0.001 0.000 0.968 42 D HN 0.137 nan 8.370 nan 0.000 0.448 43 L N 0.570 121.718 121.223 -0.125 0.000 2.137 43 L HA -0.230 4.093 4.340 -0.027 0.000 0.213 43 L C 2.308 179.071 176.870 -0.178 0.000 1.085 43 L CA 2.542 57.240 54.840 -0.237 0.000 0.760 43 L CB -1.032 40.737 42.059 -0.483 0.000 0.893 43 L HN 0.243 nan 8.230 nan 0.000 0.434 44 S N -1.402 114.234 115.700 -0.106 0.000 2.371 44 S HA -0.147 4.307 4.470 -0.027 0.000 0.224 44 S C 1.963 176.507 174.600 -0.093 0.000 1.029 44 S CA 1.241 59.403 58.200 -0.064 0.000 0.978 44 S CB -0.893 62.303 63.200 -0.007 0.000 0.833 44 S HN 0.404 nan 8.310 nan 0.000 0.466 45 L N 1.436 122.619 121.223 -0.066 0.000 2.083 45 L HA -0.020 4.303 4.340 -0.027 0.000 0.209 45 L C 2.552 179.349 176.870 -0.121 0.000 1.083 45 L CA 0.970 55.772 54.840 -0.063 0.000 0.752 45 L CB -0.746 41.319 42.059 0.009 0.000 0.899 45 L HN 0.277 nan 8.230 nan 0.000 0.433 46 I N -0.357 120.135 120.570 -0.129 0.000 2.163 46 I HA -0.279 3.875 4.170 -0.027 0.000 0.243 46 I C 2.451 178.366 176.117 -0.337 0.000 1.085 46 I CA 1.824 62.979 61.300 -0.241 0.000 1.347 46 I CB -1.816 36.081 38.000 -0.173 0.000 1.044 46 I HN 0.313 nan 8.210 nan 0.000 0.408 47 T N 0.868 115.307 114.554 -0.192 0.000 2.746 47 T HA -0.149 4.185 4.350 -0.027 0.000 0.267 47 T C 1.984 176.492 174.700 -0.319 0.000 1.039 47 T CA 1.028 63.034 62.100 -0.156 0.000 1.142 47 T CB -0.079 68.787 68.868 -0.005 0.000 0.866 47 T HN 0.156 nan 8.240 nan 0.000 0.444 48 K N 0.844 120.974 120.400 -0.451 0.000 2.097 48 K HA -0.032 4.272 4.320 -0.027 0.000 0.205 48 K C 2.482 178.574 176.600 -0.848 0.000 1.050 48 K CA 1.093 56.851 56.287 -0.883 0.000 0.938 48 K CB -0.382 31.471 32.500 -1.078 0.000 0.718 48 K HN 0.282 nan 8.250 nan 0.000 0.442 49 Q N 0.828 120.404 119.800 -0.372 0.000 2.002 49 Q HA -0.098 4.226 4.340 -0.027 0.000 0.204 49 Q C 1.885 177.867 176.000 -0.030 0.000 0.988 49 Q CA 2.367 58.167 55.803 -0.005 0.000 0.843 49 Q CB -0.566 28.148 28.738 -0.039 0.000 0.908 49 Q HN 0.228 nan 8.270 nan 0.000 0.420 50 A N -0.333 122.333 122.820 -0.256 0.000 1.865 50 A HA -0.282 4.022 4.320 -0.027 0.000 0.217 50 A C 2.055 179.495 177.584 -0.239 0.000 1.191 50 A CA 2.147 54.021 52.037 -0.272 0.000 0.623 50 A CB -1.430 17.453 19.000 -0.194 0.000 0.826 50 A HN 0.755 nan 8.150 nan 0.000 0.444 51 H N -1.383 117.510 119.070 -0.295 0.000 2.260 51 H HA -0.268 4.272 4.556 -0.026 0.000 0.288 51 H C 1.910 177.298 175.328 0.100 0.000 1.094 51 H CA 2.873 58.779 56.048 -0.238 0.000 1.197 51 H CB -0.389 29.049 29.762 -0.540 0.000 1.346 51 H HN 0.631 nan 8.280 nan 0.000 0.486 52 W N 0.741 122.057 121.300 0.026 0.000 2.354 52 W HA -0.068 4.576 4.660 -0.027 0.000 0.315 52 W C 0.972 177.512 176.519 0.036 0.000 1.206 52 W CA 1.021 58.382 57.345 0.027 0.000 1.290 52 W CB -0.897 28.619 29.460 0.093 0.000 1.152 52 W HN 0.332 nan 8.180 nan 0.000 0.489 53 N N 0.724 119.595 118.700 0.285 0.000 2.994 53 N HA 0.112 4.836 4.740 -0.027 0.000 0.306 53 N C -0.240 175.375 175.510 0.174 0.000 1.348 53 N CA 0.231 53.425 53.050 0.241 0.000 1.109 53 N CB -0.342 38.311 38.487 0.277 0.000 1.415 53 N HN 0.209 nan 8.380 nan 0.000 0.529 54 M N -1.319 118.357 119.600 0.126 0.000 2.326 54 M HA 0.558 5.022 4.480 -0.027 0.000 0.306 54 M C -0.858 175.552 176.300 0.182 0.000 1.054 54 M CA -0.719 54.678 55.300 0.161 0.000 0.922 54 M CB 2.528 35.148 32.600 0.033 0.000 1.632 54 M HN -0.208 nan 8.290 nan 0.000 0.436 55 R N 1.520 122.105 120.500 0.142 0.000 2.888 55 R HA 1.009 5.333 4.340 -0.027 0.000 0.266 55 R C -0.203 176.129 176.300 0.053 0.000 1.020 55 R CA -0.459 55.608 56.100 -0.054 0.000 0.963 55 R CB 2.363 32.598 30.300 -0.108 0.000 1.197 55 R HN 1.124 nan 8.270 nan 0.000 0.481 56 G N -0.013 108.787 108.800 -0.000 0.000 2.280 56 G HA2 0.215 4.158 3.960 -0.027 0.000 0.277 56 G HA3 0.215 4.158 3.960 -0.027 0.000 0.277 56 G C -1.517 173.432 174.900 0.081 0.000 1.288 56 G CA -0.514 44.616 45.100 0.050 0.000 1.075 56 G HN 0.718 nan 8.290 nan 0.000 0.480 57 A N -0.487 122.377 122.820 0.072 0.000 2.388 57 A HA 0.641 4.945 4.320 -0.027 0.000 0.257 57 A C 1.094 178.726 177.584 0.079 0.000 1.095 57 A CA 1.347 53.423 52.037 0.065 0.000 0.791 57 A CB 0.197 19.219 19.000 0.037 0.000 1.029 57 A HN 2.478 nan 8.150 nan 0.000 0.489 58 N N -0.293 118.447 118.700 0.066 0.000 2.782 58 N HA -0.260 4.464 4.740 -0.027 0.000 0.251 58 N C 0.151 175.687 175.510 0.044 0.000 1.101 58 N CA 1.514 54.581 53.050 0.028 0.000 0.764 58 N CB -1.975 36.508 38.487 -0.007 0.000 1.122 58 N HN 0.824 nan 8.380 nan 0.000 0.561 59 F N 0.522 120.458 119.950 -0.024 0.000 2.025 59 F HA -0.174 4.337 4.527 -0.027 0.000 0.297 59 F C 2.098 177.892 175.800 -0.010 0.000 1.132 59 F CA 1.975 59.961 58.000 -0.024 0.000 1.191 59 F CB -0.699 38.271 39.000 -0.049 0.000 0.963 59 F HN 0.177 nan 8.300 nan 0.000 0.481 60 I N 1.433 121.695 120.570 -0.513 0.000 2.087 60 I HA -0.324 3.830 4.170 -0.027 0.000 0.240 60 I C 2.554 178.447 176.117 -0.373 0.000 1.054 60 I CA 1.886 62.825 61.300 -0.603 0.000 1.311 60 I CB -1.366 36.559 38.000 -0.125 0.000 1.024 60 I HN 0.356 nan 8.210 nan 0.000 0.402 61 A N -0.577 122.109 122.820 -0.222 0.000 1.873 61 A HA -0.221 4.082 4.320 -0.027 0.000 0.218 61 A C 2.409 179.847 177.584 -0.242 0.000 1.193 61 A CA 2.657 54.575 52.037 -0.198 0.000 0.629 61 A CB -1.395 17.510 19.000 -0.157 0.000 0.826 61 A HN 0.368 nan 8.150 nan 0.000 0.447 62 V N -0.371 119.405 119.914 -0.230 0.000 2.379 62 V HA -0.242 3.862 4.120 -0.027 0.000 0.245 62 V C 2.446 178.394 176.094 -0.244 0.000 1.044 62 V CA 1.982 64.148 62.300 -0.223 0.000 1.036 62 V CB -0.998 30.747 31.823 -0.129 0.000 0.664 62 V HN 0.812 nan 8.190 nan 0.000 0.453 63 H N 0.751 119.557 119.070 -0.438 0.000 2.289 63 H HA -0.220 4.321 4.556 -0.026 0.000 0.296 63 H C 2.302 177.531 175.328 -0.164 0.000 1.091 63 H CA 2.433 58.223 56.048 -0.431 0.000 1.274 63 H CB 0.227 29.382 29.762 -1.012 0.000 1.364 63 H HN 0.576 nan 8.280 nan 0.000 0.490 64 E N 0.351 120.381 120.200 -0.284 0.000 2.028 64 E HA -0.170 4.164 4.350 -0.027 0.000 0.190 64 E C 2.559 178.924 176.600 -0.391 0.000 0.984 64 E CA 0.787 57.011 56.400 -0.292 0.000 0.800 64 E CB -0.190 29.393 29.700 -0.195 0.000 0.758 64 E HN 0.459 nan 8.360 nan 0.000 0.448 65 M N 0.939 120.290 119.600 -0.416 0.000 2.116 65 M HA -0.252 4.212 4.480 -0.027 0.000 0.255 65 M C 1.919 177.627 176.300 -0.987 0.000 1.075 65 M CA 1.464 56.396 55.300 -0.613 0.000 1.087 65 M CB -0.020 32.251 32.600 -0.549 0.000 1.340 65 M HN 0.094 nan 8.290 nan 0.000 0.402 66 L N 0.803 121.580 121.223 -0.743 0.000 2.017 66 L HA -0.241 4.082 4.340 -0.027 0.000 0.208 66 L C 2.277 178.779 176.870 -0.613 0.000 1.073 66 L CA 1.983 56.416 54.840 -0.677 0.000 0.745 66 L CB -1.530 40.321 42.059 -0.347 0.000 0.894 66 L HN 0.393 nan 8.230 nan 0.000 0.432 67 D N -0.591 119.425 120.400 -0.639 0.000 2.158 67 D HA -0.176 4.448 4.640 -0.027 0.000 0.197 67 D C 2.085 178.149 176.300 -0.394 0.000 0.995 67 D CA 1.384 55.019 54.000 -0.608 0.000 0.846 67 D CB -0.024 40.406 40.800 -0.616 0.000 0.941 67 D HN 0.387 nan 8.370 nan 0.000 0.456 68 G N -0.340 108.204 108.800 -0.426 0.000 2.418 68 G HA2 -0.256 3.688 3.960 -0.027 0.000 0.217 68 G HA3 -0.256 3.688 3.960 -0.027 0.000 0.217 68 G C 1.459 176.262 174.900 -0.161 0.000 1.158 68 G CA 0.425 45.354 45.100 -0.286 0.000 0.771 68 G HN 0.196 nan 8.290 nan 0.000 0.545 69 F N 0.829 120.537 119.950 -0.403 0.000 2.102 69 F HA 0.080 4.590 4.527 -0.028 0.000 0.298 69 F C 2.614 178.343 175.800 -0.119 0.000 1.105 69 F CA 0.754 58.449 58.000 -0.508 0.000 1.239 69 F CB -1.044 37.593 39.000 -0.605 0.000 0.991 69 F HN 0.059 nan 8.300 nan 0.000 0.474 70 R N 0.311 120.833 120.500 0.037 0.000 2.113 70 R HA -0.207 4.116 4.340 -0.027 0.000 0.244 70 R C 2.017 178.342 176.300 0.042 0.000 1.142 70 R CA 2.433 58.532 56.100 -0.002 0.000 0.953 70 R CB -0.703 29.500 30.300 -0.161 0.000 0.860 70 R HN 0.275 nan 8.270 nan 0.000 0.438 71 T N 0.560 115.121 114.554 0.012 0.000 2.684 71 T HA -0.140 4.194 4.350 -0.027 0.000 0.267 71 T C 1.874 176.640 174.700 0.110 0.000 1.036 71 T CA 1.534 63.654 62.100 0.035 0.000 1.148 71 T CB -0.384 68.485 68.868 0.003 0.000 0.863 71 T HN 0.477 nan 8.240 nan 0.000 0.436 72 A N 1.220 124.167 122.820 0.211 0.000 1.902 72 A HA -0.024 4.280 4.320 -0.027 0.000 0.217 72 A C 2.218 180.045 177.584 0.406 0.000 1.181 72 A CA 1.170 53.405 52.037 0.330 0.000 0.623 72 A CB -0.832 18.560 19.000 0.653 0.000 0.818 72 A HN 0.311 nan 8.150 nan 0.000 0.443 73 L N 0.225 121.701 121.223 0.422 0.000 1.970 73 L HA -0.207 4.117 4.340 -0.027 0.000 0.212 73 L C 2.465 179.536 176.870 0.334 0.000 1.071 73 L CA 1.619 56.715 54.840 0.426 0.000 0.751 73 L CB -0.842 41.371 42.059 0.257 0.000 0.889 73 L HN 0.358 nan 8.230 nan 0.000 0.432 74 I N -1.076 119.606 120.570 0.186 0.000 2.145 74 I HA -0.443 3.710 4.170 -0.027 0.000 0.244 74 I C 2.875 179.032 176.117 0.066 0.000 1.075 74 I CA 1.659 63.024 61.300 0.108 0.000 1.332 74 I CB -1.751 36.282 38.000 0.056 0.000 1.033 74 I HN 0.475 nan 8.210 nan 0.000 0.410 75 C N 1.160 120.475 119.300 0.026 0.000 2.388 75 C HA -0.235 4.209 4.460 -0.027 0.000 0.277 75 C C 2.960 177.872 174.990 -0.130 0.000 1.210 75 C CA 1.179 60.146 59.018 -0.086 0.000 1.743 75 C CB -1.203 26.433 27.740 -0.174 0.000 2.047 75 C HN 0.471 nan 8.230 nan 0.000 0.458 76 H N 0.179 119.255 119.070 0.011 0.000 2.293 76 H HA -0.133 4.406 4.556 -0.028 0.000 0.300 76 H C 2.346 177.544 175.328 -0.217 0.000 1.082 76 H CA 1.922 57.912 56.048 -0.097 0.000 1.308 76 H CB -1.142 28.576 29.762 -0.073 0.000 1.375 76 H HN 0.582 nan 8.280 nan 0.000 0.495 77 L N 0.700 121.890 121.223 -0.054 0.000 2.011 77 L HA -0.313 4.011 4.340 -0.027 0.000 0.225 77 L C 2.612 179.422 176.870 -0.100 0.000 1.084 77 L CA 2.143 56.902 54.840 -0.136 0.000 0.791 77 L CB -0.554 41.553 42.059 0.081 0.000 0.898 77 L HN 0.257 nan 8.230 nan 0.000 0.440 78 A N -1.201 121.590 122.820 -0.047 0.000 1.933 78 A HA -0.187 4.116 4.320 -0.027 0.000 0.218 78 A C 2.171 179.718 177.584 -0.060 0.000 1.175 78 A CA 2.170 54.181 52.037 -0.044 0.000 0.628 78 A CB -1.023 17.959 19.000 -0.030 0.000 0.814 78 A HN 0.612 nan 8.150 nan 0.000 0.444 79 T N 0.174 114.684 114.554 -0.074 0.000 2.746 79 T HA -0.149 4.185 4.350 -0.027 0.000 0.267 79 T C 1.951 176.604 174.700 -0.079 0.000 1.039 79 T CA 1.808 63.865 62.100 -0.071 0.000 1.142 79 T CB -0.314 68.514 68.868 -0.067 0.000 0.866 79 T HN 0.477 nan 8.240 nan 0.000 0.444 80 M N 0.964 120.495 119.600 -0.115 0.000 2.077 80 M HA -0.019 4.444 4.480 -0.027 0.000 0.261 80 M C 2.916 179.162 176.300 -0.090 0.000 1.070 80 M CA 1.565 56.789 55.300 -0.126 0.000 1.125 80 M CB -0.615 31.860 32.600 -0.209 0.000 1.339 80 M HN 0.299 nan 8.290 nan 0.000 0.409 81 A N 0.876 123.646 122.820 -0.083 0.000 1.869 81 A HA -0.254 4.050 4.320 -0.027 0.000 0.218 81 A C 1.954 179.511 177.584 -0.045 0.000 1.203 81 A CA 2.286 54.291 52.037 -0.054 0.000 0.638 81 A CB -1.012 17.963 19.000 -0.041 0.000 0.831 81 A HN 0.593 nan 8.150 nan 0.000 0.450 82 E N -1.243 118.930 120.200 -0.045 0.000 2.058 82 E HA -0.266 4.067 4.350 -0.027 0.000 0.194 82 E C 2.293 178.868 176.600 -0.041 0.000 0.997 82 E CA 1.306 57.682 56.400 -0.039 0.000 0.801 82 E CB -0.241 29.436 29.700 -0.038 0.000 0.746 82 E HN 0.456 nan 8.360 nan 0.000 0.450 83 R N 1.465 121.937 120.500 -0.047 0.000 2.112 83 R HA -0.203 4.121 4.340 -0.027 0.000 0.242 83 R C 2.084 178.360 176.300 -0.042 0.000 1.137 83 R CA 2.028 58.100 56.100 -0.046 0.000 0.944 83 R CB -1.065 29.204 30.300 -0.051 0.000 0.857 83 R HN 0.184 nan 8.270 nan 0.000 0.435 84 A N -0.245 122.549 122.820 -0.042 0.000 1.849 84 A HA -0.193 4.111 4.320 -0.027 0.000 0.217 84 A C 2.421 179.987 177.584 -0.031 0.000 1.202 84 A CA 2.417 54.434 52.037 -0.035 0.000 0.629 84 A CB -1.190 17.791 19.000 -0.033 0.000 0.834 84 A HN 0.204 nan 8.150 nan 0.000 0.447 85 V N 0.115 120.011 119.914 -0.030 0.000 2.370 85 V HA -0.392 3.712 4.120 -0.027 0.000 0.252 85 V C 2.620 178.694 176.094 -0.034 0.000 1.068 85 V CA 2.492 64.775 62.300 -0.027 0.000 1.061 85 V CB -1.125 30.683 31.823 -0.025 0.000 0.656 85 V HN 0.678 nan 8.190 nan 0.000 0.455 86 Q N -0.600 119.177 119.800 -0.038 0.000 2.167 86 Q HA -0.029 4.294 4.340 -0.027 0.000 0.202 86 Q C 1.858 177.827 176.000 -0.051 0.000 0.970 86 Q CA 1.053 56.828 55.803 -0.046 0.000 0.855 86 Q CB -0.122 28.590 28.738 -0.044 0.000 0.911 86 Q HN 0.549 nan 8.270 nan 0.000 0.438 87 L N -0.443 120.755 121.223 -0.042 0.000 2.645 87 L HA 0.166 4.490 4.340 -0.027 0.000 0.234 87 L C 0.958 177.807 176.870 -0.034 0.000 1.165 87 L CA 0.344 55.160 54.840 -0.039 0.000 0.944 87 L CB -0.150 41.890 42.059 -0.032 0.000 1.149 87 L HN 0.445 nan 8.230 nan 0.000 0.446 88 G N -0.551 108.228 108.800 -0.036 0.000 2.195 88 G HA2 -0.241 3.703 3.960 -0.027 0.000 0.246 88 G HA3 -0.241 3.703 3.960 -0.027 0.000 0.246 88 G C 0.658 175.552 174.900 -0.011 0.000 0.984 88 G CA -0.128 44.959 45.100 -0.023 0.000 0.633 88 G HN 0.519 nan 8.290 nan 0.000 0.525 89 G N -1.101 107.690 108.800 -0.015 0.000 2.611 89 G HA2 0.558 4.501 3.960 -0.027 0.000 0.273 89 G HA3 0.558 4.501 3.960 -0.027 0.000 0.273 89 G C -0.364 174.530 174.900 -0.009 0.000 1.305 89 G CA 0.305 45.398 45.100 -0.010 0.000 1.010 89 G HN 1.054 nan 8.290 nan 0.000 0.509 90 V N 0.533 120.443 119.914 -0.007 0.000 2.447 90 V HA 0.551 4.654 4.120 -0.027 0.000 0.292 90 V C 0.534 176.624 176.094 -0.006 0.000 1.021 90 V CA -0.754 61.543 62.300 -0.005 0.000 0.850 90 V CB 1.006 32.829 31.823 0.000 0.000 1.005 90 V HN 1.088 nan 8.190 nan 0.000 0.426 91 A N 6.789 129.604 122.820 -0.009 0.000 2.524 91 A HA 0.589 4.892 4.320 -0.027 0.000 0.250 91 A C -0.315 177.268 177.584 -0.003 0.000 1.078 91 A CA 0.198 52.230 52.037 -0.010 0.000 0.761 91 A CB -0.078 18.914 19.000 -0.014 0.000 1.012 91 A HN 0.808 nan 8.150 nan 0.000 0.500 92 L N 3.017 124.240 121.223 -0.000 0.000 2.298 92 L HA 0.623 4.946 4.340 -0.027 0.000 0.284 92 L C 0.883 177.759 176.870 0.011 0.000 1.013 92 L CA -0.120 54.724 54.840 0.006 0.000 0.824 92 L CB 1.811 43.875 42.059 0.007 0.000 1.221 92 L HN 0.848 nan 8.230 nan 0.000 0.418 93 G N 0.804 109.612 108.800 0.014 0.000 5.084 93 G HA2 0.157 4.101 3.960 -0.027 0.000 0.241 93 G HA3 0.157 4.101 3.960 -0.027 0.000 0.241 93 G C 0.089 175.003 174.900 0.023 0.000 0.918 93 G CA -0.104 45.008 45.100 0.020 0.000 0.754 93 G HN 0.509 nan 8.290 nan 0.000 0.478 94 T N -2.744 111.823 114.554 0.022 0.000 2.922 94 T HA 0.419 4.752 4.350 -0.027 0.000 0.285 94 T C 1.660 176.376 174.700 0.027 0.000 1.005 94 T CA 0.385 62.499 62.100 0.023 0.000 1.061 94 T CB 1.710 70.591 68.868 0.020 0.000 1.007 94 T HN -0.097 nan 8.240 nan 0.000 0.502 95 T N 2.036 116.608 114.554 0.030 0.000 2.624 95 T HA -0.238 4.096 4.350 -0.027 0.000 0.268 95 T C 2.274 176.992 174.700 0.030 0.000 1.041 95 T CA 1.974 64.094 62.100 0.034 0.000 1.159 95 T CB -0.453 68.437 68.868 0.036 0.000 0.863 95 T HN 0.796 nan 8.240 nan 0.000 0.434 96 Q N 1.213 121.029 119.800 0.027 0.000 2.029 96 Q HA -0.126 4.198 4.340 -0.027 0.000 0.209 96 Q C 2.544 178.558 176.000 0.023 0.000 0.999 96 Q CA 1.539 57.356 55.803 0.024 0.000 0.857 96 Q CB -1.622 27.128 28.738 0.020 0.000 0.926 96 Q HN 0.475 nan 8.270 nan 0.000 0.415 97 V N 1.802 121.729 119.914 0.022 0.000 2.324 97 V HA -0.258 3.846 4.120 -0.027 0.000 0.250 97 V C 2.590 178.699 176.094 0.024 0.000 1.060 97 V CA 1.622 63.934 62.300 0.021 0.000 1.042 97 V CB -0.644 31.190 31.823 0.019 0.000 0.650 97 V HN 0.238 nan 8.190 nan 0.000 0.450 98 I N 0.820 121.407 120.570 0.027 0.000 2.072 98 I HA -0.246 3.907 4.170 -0.027 0.000 0.235 98 I C 2.503 178.638 176.117 0.030 0.000 1.058 98 I CA 1.964 63.282 61.300 0.030 0.000 1.320 98 I CB -1.827 36.194 38.000 0.034 0.000 1.047 98 I HN 0.461 nan 8.210 nan 0.000 0.397 99 N N 0.840 119.559 118.700 0.032 0.000 2.247 99 N HA -0.223 4.501 4.740 -0.027 0.000 0.189 99 N C 1.913 177.440 175.510 0.028 0.000 1.009 99 N CA 1.942 55.012 53.050 0.033 0.000 0.872 99 N CB 0.120 38.627 38.487 0.034 0.000 0.980 99 N HN 0.399 nan 8.380 nan 0.000 0.436 100 S N 0.458 116.173 115.700 0.025 0.000 2.317 100 S HA 0.019 4.473 4.470 -0.027 0.000 0.212 100 S C 1.502 176.114 174.600 0.020 0.000 1.030 100 S CA 0.840 59.053 58.200 0.021 0.000 0.970 100 S CB -0.065 63.146 63.200 0.019 0.000 0.928 100 S HN 0.381 nan 8.310 nan 0.000 0.451 101 K N 1.274 121.686 120.400 0.020 0.000 2.444 101 K HA 0.111 4.414 4.320 -0.027 0.000 0.193 101 K C 0.416 177.028 176.600 0.021 0.000 1.024 101 K CA 0.035 56.333 56.287 0.019 0.000 1.077 101 K CB -0.089 32.422 32.500 0.018 0.000 0.833 101 K HN 0.342 nan 8.250 nan 0.000 0.517 102 T N 3.390 117.958 114.554 0.023 0.000 2.793 102 T HA 0.050 4.383 4.350 -0.027 0.000 0.289 102 T C -1.570 173.142 174.700 0.019 0.000 0.956 102 T CA -1.397 60.717 62.100 0.023 0.000 1.177 102 T CB 0.616 69.499 68.868 0.026 0.000 0.897 102 T HN 0.083 nan 8.240 nan 0.000 0.533 103 P HA 0.200 nan 4.420 nan 0.000 0.255 103 P C -0.372 176.934 177.300 0.010 0.000 1.357 103 P CA 0.060 63.167 63.100 0.011 0.000 0.839 103 P CB 0.056 31.761 31.700 0.008 0.000 1.356 104 L N 0.064 121.296 121.223 0.015 0.000 2.322 104 L HA 0.404 4.728 4.340 -0.027 0.000 0.281 104 L C 0.828 177.722 176.870 0.040 0.000 1.014 104 L CA -1.145 53.709 54.840 0.023 0.000 0.815 104 L CB 2.059 44.127 42.059 0.015 0.000 1.247 104 L HN -0.146 nan 8.230 nan 0.000 0.421 105 K N 1.896 122.323 120.400 0.045 0.000 2.440 105 K HA 0.039 4.342 4.320 -0.027 0.000 0.270 105 K C 0.254 176.898 176.600 0.072 0.000 0.980 105 K CA -0.049 56.266 56.287 0.046 0.000 0.953 105 K CB 0.940 33.460 32.500 0.034 0.000 0.925 105 K HN 0.602 nan 8.250 nan 0.000 0.497 106 S N 2.390 118.129 115.700 0.064 0.000 2.568 106 S HA -0.041 4.412 4.470 -0.027 0.000 0.282 106 S C -0.744 173.930 174.600 0.123 0.000 1.338 106 S CA -0.369 57.887 58.200 0.093 0.000 1.045 106 S CB 0.130 63.370 63.200 0.067 0.000 0.873 106 S HN 0.458 nan 8.310 nan 0.000 0.516 107 Y N 4.627 124.954 120.300 0.045 0.000 2.304 107 Y HA 0.376 4.910 4.550 -0.026 0.000 0.328 107 Y C -2.005 173.923 175.900 0.047 0.000 1.123 107 Y CA -2.014 56.118 58.100 0.054 0.000 1.218 107 Y CB 0.659 39.168 38.460 0.082 0.000 1.207 107 Y HN 0.557 nan 8.280 nan 0.000 0.495 108 P HA -0.055 nan 4.420 nan 0.000 0.257 108 P C -0.519 176.730 177.300 -0.084 0.000 1.189 108 P CA 0.533 63.467 63.100 -0.276 0.000 0.780 108 P CB 0.317 31.736 31.700 -0.468 0.000 0.772 109 L N 3.116 124.343 121.223 0.007 0.000 2.688 109 L HA 0.107 4.430 4.340 -0.027 0.000 0.234 109 L C 0.848 177.723 176.870 0.008 0.000 1.192 109 L CA 0.998 55.878 54.840 0.067 0.000 0.984 109 L CB -0.726 41.386 42.059 0.089 0.000 1.232 109 L HN 0.341 nan 8.230 nan 0.000 0.465 110 D N -2.255 118.101 120.400 -0.072 0.000 2.486 110 D HA 0.088 4.711 4.640 -0.027 0.000 0.243 110 D C 0.732 176.898 176.300 -0.224 0.000 1.146 110 D CA -0.263 53.684 54.000 -0.088 0.000 0.821 110 D CB -0.033 40.752 40.800 -0.024 0.000 1.201 110 D HN 0.203 nan 8.370 nan 0.000 0.525 111 I N -1.503 118.888 120.570 -0.298 0.000 3.004 111 I HA 0.307 4.461 4.170 -0.027 0.000 0.287 111 I C 0.587 176.411 176.117 -0.487 0.000 1.144 111 I CA -0.321 60.773 61.300 -0.343 0.000 1.353 111 I CB 0.621 38.339 38.000 -0.470 0.000 1.417 111 I HN -0.085 nan 8.210 nan 0.000 0.602 112 H N 0.375 119.473 119.070 0.046 0.000 2.237 112 H HA 0.124 4.664 4.556 -0.027 0.000 0.187 112 H C 0.232 175.702 175.328 0.235 0.000 0.879 112 H CA -0.258 55.916 56.048 0.210 0.000 0.932 112 H CB -0.001 29.827 29.762 0.110 0.000 1.159 112 H HN 0.653 nan 8.280 nan 0.000 0.388 113 N N 2.637 121.477 118.700 0.234 0.000 2.412 113 N HA -0.059 4.665 4.740 -0.027 0.000 0.258 113 N C 1.479 177.135 175.510 0.243 0.000 1.236 113 N CA 0.226 53.387 53.050 0.185 0.000 0.882 113 N CB 1.446 39.993 38.487 0.100 0.000 1.066 113 N HN -0.105 nan 8.380 nan 0.000 0.465 114 V N 4.016 124.069 119.914 0.232 0.000 2.223 114 V HA -0.351 3.753 4.120 -0.027 0.000 0.253 114 V C 2.499 178.708 176.094 0.191 0.000 1.061 114 V CA 1.865 64.303 62.300 0.229 0.000 1.035 114 V CB -0.657 31.262 31.823 0.161 0.000 0.653 114 V HN 0.716 nan 8.190 nan 0.000 0.454 115 Q N -0.555 119.317 119.800 0.119 0.000 2.118 115 Q HA -0.291 4.032 4.340 -0.027 0.000 0.211 115 Q C 2.040 178.087 176.000 0.078 0.000 0.998 115 Q CA 2.235 58.088 55.803 0.083 0.000 0.872 115 Q CB -0.867 27.904 28.738 0.054 0.000 0.925 115 Q HN 0.693 nan 8.270 nan 0.000 0.414 116 D N -0.378 120.054 120.400 0.053 0.000 2.106 116 D HA -0.162 4.461 4.640 -0.027 0.000 0.191 116 D C 1.913 178.203 176.300 -0.017 0.000 0.997 116 D CA 1.117 55.101 54.000 -0.026 0.000 0.834 116 D CB -0.371 40.361 40.800 -0.114 0.000 0.956 116 D HN 0.399 nan 8.370 nan 0.000 0.448 117 H N -0.173 118.960 119.070 0.104 0.000 2.319 117 H HA -0.087 4.452 4.556 -0.027 0.000 0.299 117 H C 2.314 177.743 175.328 0.167 0.000 1.092 117 H CA 0.724 56.888 56.048 0.193 0.000 1.302 117 H CB -0.364 29.526 29.762 0.212 0.000 1.373 117 H HN 0.093 nan 8.280 nan 0.000 0.497 118 L N 1.252 122.613 121.223 0.229 0.000 1.997 118 L HA -0.233 4.090 4.340 -0.027 0.000 0.216 118 L C 2.544 179.488 176.870 0.123 0.000 1.074 118 L CA 1.744 56.665 54.840 0.136 0.000 0.763 118 L CB -0.646 41.463 42.059 0.084 0.000 0.890 118 L HN 0.136 nan 8.230 nan 0.000 0.434 119 K N -0.895 119.564 120.400 0.098 0.000 2.001 119 K HA -0.205 4.098 4.320 -0.027 0.000 0.214 119 K C 2.087 178.746 176.600 0.098 0.000 1.050 119 K CA 1.558 57.890 56.287 0.075 0.000 0.934 119 K CB -0.239 32.284 32.500 0.038 0.000 0.718 119 K HN 0.254 nan 8.250 nan 0.000 0.443 120 E N 0.879 121.141 120.200 0.103 0.000 2.058 120 E HA -0.196 4.138 4.350 -0.027 0.000 0.194 120 E C 2.158 178.935 176.600 0.295 0.000 0.997 120 E CA 1.177 57.658 56.400 0.135 0.000 0.801 120 E CB -0.251 29.455 29.700 0.010 0.000 0.746 120 E HN 0.307 nan 8.360 nan 0.000 0.450 121 L N 0.407 121.839 121.223 0.349 0.000 1.994 121 L HA -0.172 4.152 4.340 -0.027 0.000 0.208 121 L C 2.644 179.678 176.870 0.272 0.000 1.071 121 L CA 1.136 56.174 54.840 0.330 0.000 0.745 121 L CB -0.669 41.511 42.059 0.202 0.000 0.892 121 L HN 0.067 nan 8.230 nan 0.000 0.431 122 A N 0.218 123.134 122.820 0.159 0.000 1.903 122 A HA -0.316 3.988 4.320 -0.027 0.000 0.219 122 A C 1.904 179.584 177.584 0.159 0.000 1.191 122 A CA 2.460 54.574 52.037 0.128 0.000 0.638 122 A CB -0.745 18.311 19.000 0.093 0.000 0.823 122 A HN 0.410 nan 8.150 nan 0.000 0.451 123 D N -0.621 119.864 120.400 0.143 0.000 2.078 123 D HA -0.148 4.475 4.640 -0.027 0.000 0.193 123 D C 2.296 178.670 176.300 0.123 0.000 0.990 123 D CA 1.486 55.554 54.000 0.113 0.000 0.827 123 D CB -0.401 40.453 40.800 0.089 0.000 0.975 123 D HN 0.448 nan 8.370 nan 0.000 0.451 124 R N -0.058 120.537 120.500 0.158 0.000 2.091 124 R HA -0.168 4.155 4.340 -0.027 0.000 0.238 124 R C 2.421 178.749 176.300 0.046 0.000 1.136 124 R CA 0.877 57.040 56.100 0.104 0.000 0.959 124 R CB -1.085 29.295 30.300 0.133 0.000 0.856 124 R HN 0.352 nan 8.270 nan 0.000 0.437 125 Y N 1.509 121.808 120.300 -0.002 0.000 2.181 125 Y HA -0.175 4.358 4.550 -0.027 0.000 0.288 125 Y C 2.776 178.645 175.900 -0.051 0.000 1.146 125 Y CA 1.391 59.464 58.100 -0.046 0.000 1.164 125 Y CB -0.657 37.790 38.460 -0.022 0.000 0.982 125 Y HN 0.149 nan 8.280 nan 0.000 0.515 126 A N 0.261 123.165 122.820 0.141 0.000 1.892 126 A HA -0.213 4.091 4.320 -0.027 0.000 0.218 126 A C 2.164 179.758 177.584 0.016 0.000 1.188 126 A CA 1.976 54.055 52.037 0.070 0.000 0.631 126 A CB -0.934 18.109 19.000 0.072 0.000 0.822 126 A HN 0.368 nan 8.150 nan 0.000 0.447 127 I N 0.046 120.621 120.570 0.008 0.000 2.118 127 I HA -0.218 3.936 4.170 -0.027 0.000 0.241 127 I C 2.547 178.633 176.117 -0.051 0.000 1.070 127 I CA 1.513 62.804 61.300 -0.016 0.000 1.327 127 I CB -1.621 36.371 38.000 -0.014 0.000 1.034 127 I HN 0.179 nan 8.210 nan 0.000 0.405 128 V N 1.325 121.172 119.914 -0.111 0.000 2.358 128 V HA -0.195 3.909 4.120 -0.027 0.000 0.246 128 V C 2.861 178.864 176.094 -0.153 0.000 1.047 128 V CA 1.606 63.797 62.300 -0.182 0.000 1.035 128 V CB -1.321 30.265 31.823 -0.395 0.000 0.658 128 V HN 0.452 nan 8.190 nan 0.000 0.452 129 A N 0.852 123.592 122.820 -0.132 0.000 1.908 129 A HA -0.249 4.055 4.320 -0.027 0.000 0.218 129 A C 2.111 179.661 177.584 -0.056 0.000 1.181 129 A CA 2.235 54.216 52.037 -0.093 0.000 0.627 129 A CB -0.651 18.326 19.000 -0.040 0.000 0.818 129 A HN 0.619 nan 8.150 nan 0.000 0.445 130 N N -0.044 118.634 118.700 -0.036 0.000 2.135 130 N HA -0.132 4.592 4.740 -0.027 0.000 0.186 130 N C 1.532 177.031 175.510 -0.019 0.000 1.027 130 N CA 1.471 54.507 53.050 -0.023 0.000 0.849 130 N CB -0.573 37.907 38.487 -0.011 0.000 1.002 130 N HN 0.548 nan 8.380 nan 0.000 0.425 131 D N 1.238 121.627 120.400 -0.018 0.000 2.092 131 D HA -0.118 4.505 4.640 -0.027 0.000 0.193 131 D C 1.938 178.241 176.300 0.005 0.000 0.994 131 D CA 0.632 54.629 54.000 -0.005 0.000 0.828 131 D CB -0.307 40.493 40.800 -0.001 0.000 0.963 131 D HN -0.004 nan 8.370 nan 0.000 0.450 132 V N 0.626 120.550 119.914 0.016 0.000 2.343 132 V HA -0.195 3.908 4.120 -0.027 0.000 0.247 132 V C 2.664 178.757 176.094 -0.003 0.000 1.051 132 V CA 2.383 64.705 62.300 0.036 0.000 1.036 132 V CB -0.474 31.411 31.823 0.103 0.000 0.654 132 V HN 0.199 nan 8.190 nan 0.000 0.451 133 R N -0.545 119.942 120.500 -0.021 0.000 2.127 133 R HA -0.220 4.104 4.340 -0.027 0.000 0.238 133 R C 2.246 178.531 176.300 -0.025 0.000 1.134 133 R CA 1.903 57.983 56.100 -0.033 0.000 0.975 133 R CB -0.138 30.139 30.300 -0.039 0.000 0.865 133 R HN 0.370 nan 8.270 nan 0.000 0.447 134 K N 0.158 120.547 120.400 -0.017 0.000 2.044 134 K HA 0.112 4.416 4.320 -0.027 0.000 0.204 134 K C 1.848 178.440 176.600 -0.013 0.000 1.049 134 K CA 1.365 57.643 56.287 -0.015 0.000 0.945 134 K CB -0.502 31.991 32.500 -0.010 0.000 0.724 134 K HN 0.249 nan 8.250 nan 0.000 0.440 135 A N 1.165 123.980 122.820 -0.009 0.000 2.042 135 A HA -0.208 4.096 4.320 -0.027 0.000 0.222 135 A C 2.035 179.609 177.584 -0.017 0.000 1.167 135 A CA 1.573 53.604 52.037 -0.010 0.000 0.649 135 A CB -1.019 17.979 19.000 -0.004 0.000 0.809 135 A HN 0.298 nan 8.150 nan 0.000 0.457 136 I N -0.614 119.943 120.570 -0.021 0.000 2.423 136 I HA -0.225 3.928 4.170 -0.027 0.000 0.254 136 I C 2.538 178.642 176.117 -0.022 0.000 1.151 136 I CA 0.983 62.267 61.300 -0.026 0.000 1.421 136 I CB -0.655 37.326 38.000 -0.030 0.000 1.079 136 I HN 0.411 nan 8.210 nan 0.000 0.431 137 G N 0.925 109.713 108.800 -0.019 0.000 2.424 137 G HA2 -0.179 3.764 3.960 -0.027 0.000 0.214 137 G HA3 -0.179 3.764 3.960 -0.027 0.000 0.214 137 G C 1.407 176.298 174.900 -0.015 0.000 1.202 137 G CA 0.279 45.368 45.100 -0.017 0.000 0.793 137 G HN 0.432 nan 8.290 nan 0.000 0.534 138 E N 1.010 121.202 120.200 -0.014 0.000 2.331 138 E HA 0.042 4.376 4.350 -0.027 0.000 0.199 138 E C 1.471 178.063 176.600 -0.014 0.000 1.008 138 E CA 0.200 56.593 56.400 -0.012 0.000 0.843 138 E CB -0.156 29.538 29.700 -0.010 0.000 0.761 138 E HN 0.365 nan 8.360 nan 0.000 0.507 139 A N 1.830 124.639 122.820 -0.017 0.000 2.500 139 A HA -0.040 4.263 4.320 -0.027 0.000 0.285 139 A C 0.826 178.399 177.584 -0.018 0.000 1.183 139 A CA 0.168 52.193 52.037 -0.020 0.000 0.851 139 A CB 0.054 19.040 19.000 -0.024 0.000 1.091 139 A HN 0.105 nan 8.150 nan 0.000 0.521 140 K N 1.553 121.943 120.400 -0.017 0.000 2.007 140 K HA -0.078 4.226 4.320 -0.027 0.000 0.206 140 K C 0.427 177.017 176.600 -0.016 0.000 1.047 140 K CA 1.007 57.285 56.287 -0.015 0.000 0.937 140 K CB -0.046 32.446 32.500 -0.013 0.000 0.718 140 K HN 0.767 nan 8.250 nan 0.000 0.438 141 D N 1.525 121.914 120.400 -0.018 0.000 2.371 141 D HA -0.039 4.585 4.640 -0.027 0.000 0.256 141 D C 0.414 176.701 176.300 -0.021 0.000 1.193 141 D CA 0.083 54.072 54.000 -0.020 0.000 0.881 141 D CB 0.692 41.479 40.800 -0.022 0.000 1.143 141 D HN 0.035 nan 8.370 nan 0.000 0.473 142 D N 3.421 123.809 120.400 -0.020 0.000 2.106 142 D HA -0.201 4.422 4.640 -0.027 0.000 0.191 142 D C 1.020 177.306 176.300 -0.022 0.000 0.997 142 D CA 1.220 55.208 54.000 -0.020 0.000 0.834 142 D CB 0.076 40.865 40.800 -0.018 0.000 0.956 142 D HN 0.557 nan 8.370 nan 0.000 0.448 143 D N 0.371 120.757 120.400 -0.023 0.000 2.103 143 D HA -0.126 4.497 4.640 -0.027 0.000 0.190 143 D C 2.126 178.409 176.300 -0.029 0.000 0.997 143 D CA 1.488 55.473 54.000 -0.025 0.000 0.833 143 D CB -0.820 39.964 40.800 -0.026 0.000 0.961 143 D HN 0.161 nan 8.370 nan 0.000 0.447 144 T N 0.701 115.236 114.554 -0.032 0.000 2.759 144 T HA -0.154 4.180 4.350 -0.027 0.000 0.269 144 T C 1.944 176.621 174.700 -0.038 0.000 1.042 144 T CA 1.538 63.615 62.100 -0.038 0.000 1.140 144 T CB -0.339 68.508 68.868 -0.036 0.000 0.864 144 T HN 0.241 nan 8.240 nan 0.000 0.455 145 A N 1.649 124.450 122.820 -0.032 0.000 1.858 145 A HA -0.159 4.144 4.320 -0.027 0.000 0.216 145 A C 2.084 179.648 177.584 -0.033 0.000 1.190 145 A CA 2.134 54.152 52.037 -0.031 0.000 0.617 145 A CB -1.061 17.923 19.000 -0.026 0.000 0.827 145 A HN 0.534 nan 8.150 nan 0.000 0.443 146 D N -0.187 120.196 120.400 -0.028 0.000 2.106 146 D HA -0.188 4.435 4.640 -0.027 0.000 0.191 146 D C 1.764 178.049 176.300 -0.024 0.000 0.997 146 D CA 1.917 55.903 54.000 -0.025 0.000 0.834 146 D CB -0.246 40.542 40.800 -0.020 0.000 0.956 146 D HN 0.473 nan 8.370 nan 0.000 0.448 147 I N -0.012 120.541 120.570 -0.027 0.000 2.185 147 I HA -0.310 3.844 4.170 -0.027 0.000 0.246 147 I C 2.351 178.444 176.117 -0.040 0.000 1.088 147 I CA 0.956 62.241 61.300 -0.025 0.000 1.347 147 I CB -0.407 37.568 38.000 -0.043 0.000 1.041 147 I HN 0.206 nan 8.210 nan 0.000 0.415 148 L N -0.218 120.969 121.223 -0.060 0.000 2.072 148 L HA -0.150 4.174 4.340 -0.027 0.000 0.205 148 L C 2.639 179.466 176.870 -0.072 0.000 1.079 148 L CA 1.381 56.175 54.840 -0.075 0.000 0.752 148 L CB -0.945 41.078 42.059 -0.059 0.000 0.906 148 L HN 0.206 nan 8.230 nan 0.000 0.436 149 T N 0.147 114.668 114.554 -0.055 0.000 2.720 149 T HA -0.229 4.105 4.350 -0.027 0.000 0.268 149 T C 2.037 176.695 174.700 -0.070 0.000 1.037 149 T CA 1.500 63.566 62.100 -0.057 0.000 1.144 149 T CB -0.294 68.550 68.868 -0.041 0.000 0.864 149 T HN 0.452 nan 8.240 nan 0.000 0.444 150 A N 1.406 124.198 122.820 -0.046 0.000 1.877 150 A HA 0.170 4.474 4.320 -0.027 0.000 0.216 150 A C 2.657 180.166 177.584 -0.124 0.000 1.186 150 A CA 1.870 53.897 52.037 -0.016 0.000 0.620 150 A CB -1.170 17.869 19.000 0.065 0.000 0.822 150 A HN 0.511 nan 8.150 nan 0.000 0.443 151 A N -0.592 122.085 122.820 -0.239 0.000 1.858 151 A HA -0.136 4.167 4.320 -0.027 0.000 0.216 151 A C 2.501 179.836 177.584 -0.415 0.000 1.190 151 A CA 2.381 54.020 52.037 -0.663 0.000 0.617 151 A CB -1.266 17.527 19.000 -0.345 0.000 0.827 151 A HN 0.687 nan 8.150 nan 0.000 0.443 152 S N -0.537 115.042 115.700 -0.201 0.000 2.369 152 S HA -0.331 4.122 4.470 -0.027 0.000 0.225 152 S C 2.171 176.639 174.600 -0.220 0.000 1.043 152 S CA 2.199 60.303 58.200 -0.159 0.000 1.074 152 S CB -0.449 62.690 63.200 -0.101 0.000 0.962 152 S HN 0.551 nan 8.310 nan 0.000 0.433 153 R N 0.696 121.077 120.500 -0.198 0.000 2.134 153 R HA -0.160 4.164 4.340 -0.027 0.000 0.248 153 R C 1.902 178.028 176.300 -0.289 0.000 1.143 153 R CA 2.407 58.394 56.100 -0.189 0.000 0.957 153 R CB -0.561 29.661 30.300 -0.129 0.000 0.867 153 R HN 0.482 nan 8.270 nan 0.000 0.441 154 D N -0.578 119.564 120.400 -0.430 0.000 2.085 154 D HA -0.115 4.508 4.640 -0.027 0.000 0.199 154 D C 1.841 177.459 176.300 -1.135 0.000 0.981 154 D CA 0.774 54.285 54.000 -0.814 0.000 0.834 154 D CB -0.248 40.068 40.800 -0.807 0.000 0.992 154 D HN 0.065 nan 8.370 nan 0.000 0.457 155 L N 1.299 122.063 121.223 -0.765 0.000 2.021 155 L HA -0.233 4.091 4.340 -0.027 0.000 0.215 155 L C 1.824 178.527 176.870 -0.278 0.000 1.074 155 L CA 1.860 56.417 54.840 -0.473 0.000 0.760 155 L CB -1.143 40.739 42.059 -0.295 0.000 0.889 155 L HN 0.063 nan 8.230 nan 0.000 0.433 156 D N -0.562 119.699 120.400 -0.233 0.000 2.104 156 D HA -0.217 4.407 4.640 -0.027 0.000 0.194 156 D C 2.201 178.472 176.300 -0.049 0.000 0.994 156 D CA 1.308 55.243 54.000 -0.109 0.000 0.830 156 D CB -0.081 40.653 40.800 -0.110 0.000 0.959 156 D HN 0.276 nan 8.370 nan 0.000 0.452 157 K N -0.087 120.231 120.400 -0.137 0.000 2.103 157 K HA -0.136 4.168 4.320 -0.027 0.000 0.207 157 K C 2.200 178.800 176.600 -0.001 0.000 1.048 157 K CA 0.979 57.260 56.287 -0.010 0.000 0.930 157 K CB -0.284 32.137 32.500 -0.133 0.000 0.716 157 K HN 0.198 nan 8.250 nan 0.000 0.444 158 F N 0.531 120.252 119.950 -0.382 0.000 2.075 158 F HA -0.247 4.264 4.527 -0.027 0.000 0.297 158 F C 2.372 177.946 175.800 -0.377 0.000 1.113 158 F CA 0.014 57.565 58.000 -0.749 0.000 1.218 158 F CB -0.331 38.044 39.000 -1.042 0.000 0.984 158 F HN 0.108 nan 8.300 nan 0.000 0.472 159 L N 0.628 121.877 121.223 0.044 0.000 1.997 159 L HA -0.276 4.047 4.340 -0.027 0.000 0.216 159 L C 2.157 179.133 176.870 0.177 0.000 1.074 159 L CA 1.955 56.846 54.840 0.085 0.000 0.763 159 L CB -1.420 40.713 42.059 0.124 0.000 0.890 159 L HN 0.381 nan 8.230 nan 0.000 0.434 160 W N -0.210 121.117 121.300 0.045 0.000 2.318 160 W HA -0.300 4.342 4.660 -0.030 0.000 0.313 160 W C 2.333 179.022 176.519 0.283 0.000 1.221 160 W CA 1.877 59.295 57.345 0.121 0.000 1.266 160 W CB -0.952 28.559 29.460 0.085 0.000 1.150 160 W HN 0.206 nan 8.180 nan 0.000 0.496 161 F N 0.500 120.328 119.950 -0.202 0.000 2.171 161 F HA -0.176 4.336 4.527 -0.025 0.000 0.300 161 F C 2.362 178.072 175.800 -0.150 0.000 1.090 161 F CA 1.407 59.212 58.000 -0.324 0.000 1.293 161 F CB -1.329 37.657 39.000 -0.023 0.000 1.013 161 F HN -0.090 nan 8.300 nan 0.000 0.486 162 I N -0.453 120.197 120.570 0.133 0.000 2.163 162 I HA -0.264 3.889 4.170 -0.027 0.000 0.240 162 I C 2.284 178.416 176.117 0.026 0.000 1.081 162 I CA 1.322 62.647 61.300 0.042 0.000 1.353 162 I CB -0.661 37.308 38.000 -0.052 0.000 1.054 162 I HN 0.104 nan 8.210 nan 0.000 0.407 163 E N 1.044 121.280 120.200 0.059 0.000 2.033 163 E HA -0.208 4.125 4.350 -0.027 0.000 0.199 163 E C 2.247 178.874 176.600 0.045 0.000 1.011 163 E CA 1.878 58.323 56.400 0.075 0.000 0.815 163 E CB -0.169 29.613 29.700 0.136 0.000 0.755 163 E HN 0.348 nan 8.360 nan 0.000 0.451 164 S N 1.058 116.768 115.700 0.016 0.000 2.461 164 S HA -0.136 4.317 4.470 -0.027 0.000 0.246 164 S C 1.364 175.917 174.600 -0.078 0.000 1.007 164 S CA 0.755 58.929 58.200 -0.043 0.000 0.976 164 S CB -0.191 62.877 63.200 -0.220 0.000 0.763 164 S HN 0.245 nan 8.310 nan 0.000 0.508 165 N N 0.510 119.164 118.700 -0.077 0.000 2.299 165 N HA 0.215 4.939 4.740 -0.027 0.000 0.187 165 N C -0.001 175.494 175.510 -0.024 0.000 1.099 165 N CA 0.166 53.171 53.050 -0.075 0.000 0.867 165 N CB 0.242 38.671 38.487 -0.097 0.000 0.974 165 N HN 0.409 nan 8.380 nan 0.000 0.477 166 I N 2.784 123.355 120.570 0.001 0.000 2.396 166 I HA 0.016 4.170 4.170 -0.027 0.000 0.289 166 I C 0.994 177.121 176.117 0.018 0.000 1.056 166 I CA -0.330 60.982 61.300 0.020 0.000 1.365 166 I CB 0.566 38.587 38.000 0.034 0.000 1.407 166 I HN 0.072 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.210 120.200 0.016 0.000 2.725 167 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.707 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440