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 1v55_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.592 174.600 -0.013 0.000 1.055 4 S CA 0.000 58.137 58.200 -0.104 0.000 1.107 4 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 5 V N 4.081 123.981 119.914 -0.023 0.000 2.421 5 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 5 V C -0.262 175.836 176.094 0.007 0.000 1.031 5 V CA 0.046 62.346 62.300 -0.001 0.000 1.032 5 V CB 0.300 32.119 31.823 -0.007 0.000 1.009 5 V HN 0.395 nan 8.190 nan 0.000 0.477 6 V N 6.317 126.246 119.914 0.025 0.000 2.567 6 V HA 0.421 4.541 4.120 -0.000 0.000 0.289 6 V C 0.236 176.348 176.094 0.031 0.000 1.049 6 V CA -0.760 61.561 62.300 0.034 0.000 0.969 6 V CB 1.533 33.389 31.823 0.055 0.000 0.995 6 V HN 0.816 nan 8.190 nan 0.000 0.471 7 K N 2.024 122.443 120.400 0.031 0.000 2.267 7 K HA 0.470 4.790 4.320 -0.000 0.000 0.246 7 K C 0.874 177.506 176.600 0.054 0.000 0.954 7 K CA -0.618 55.689 56.287 0.033 0.000 0.824 7 K CB 1.943 34.456 32.500 0.020 0.000 1.167 7 K HN 0.548 nan 8.250 nan 0.000 0.431 8 S N 1.616 117.355 115.700 0.065 0.000 2.359 8 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 8 S C 1.396 176.104 174.600 0.181 0.000 1.035 8 S CA 1.650 59.913 58.200 0.106 0.000 1.018 8 S CB -0.135 63.114 63.200 0.082 0.000 0.876 8 S HN 0.767 nan 8.310 nan 0.000 0.448 9 E N 1.100 121.372 120.200 0.120 0.000 2.515 9 E HA -0.113 4.237 4.350 -0.000 0.000 0.201 9 E C -0.119 176.431 176.600 -0.083 0.000 1.071 9 E CA 0.708 57.161 56.400 0.088 0.000 0.880 9 E CB -0.359 29.365 29.700 0.039 0.000 0.828 9 E HN 0.352 nan 8.360 nan 0.000 0.540 10 D N 0.527 120.906 120.400 -0.035 0.000 2.340 10 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 10 D C 1.261 177.499 176.300 -0.105 0.000 1.081 10 D CA -0.045 53.899 54.000 -0.093 0.000 0.842 10 D CB -0.380 40.405 40.800 -0.024 0.000 0.934 10 D HN 0.427 nan 8.370 nan 0.000 0.511 11 Y N 0.140 120.445 120.300 0.007 0.000 2.315 11 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 11 Y C 1.943 177.845 175.900 0.004 0.000 1.154 11 Y CA 1.067 59.169 58.100 0.005 0.000 1.229 11 Y CB -0.746 37.715 38.460 0.001 0.000 0.980 11 Y HN -0.047 nan 8.280 nan 0.000 0.540 12 A N 0.924 123.369 122.820 -0.626 0.000 2.208 12 A HA 0.258 4.578 4.320 -0.000 0.000 0.209 12 A C 0.725 178.218 177.584 -0.152 0.000 1.161 12 A CA 0.005 51.830 52.037 -0.354 0.000 0.782 12 A CB -0.605 18.096 19.000 -0.498 0.000 0.816 12 A HN 0.410 nan 8.150 nan 0.000 0.477 13 L N -0.039 121.110 121.223 -0.124 0.000 2.344 13 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 13 L C -2.386 174.478 176.870 -0.010 0.000 1.035 13 L CA -2.374 52.432 54.840 -0.057 0.000 0.807 13 L CB 0.950 42.976 42.059 -0.055 0.000 1.237 13 L HN -0.059 nan 8.230 nan 0.000 0.442 14 P HA 0.065 nan 4.420 nan 0.000 0.265 14 P C -0.935 176.394 177.300 0.049 0.000 1.193 14 P CA -0.016 63.103 63.100 0.032 0.000 0.765 14 P CB 0.703 32.428 31.700 0.041 0.000 0.823 15 S N 2.034 117.770 115.700 0.059 0.000 2.715 15 S HA 0.540 5.010 4.470 -0.000 0.000 0.307 15 S C -1.150 173.526 174.600 0.127 0.000 1.119 15 S CA -0.795 57.460 58.200 0.093 0.000 0.937 15 S CB 0.816 64.061 63.200 0.075 0.000 1.150 15 S HN 0.368 nan 8.310 nan 0.000 0.521 16 Y N 0.970 121.309 120.300 0.065 0.000 2.310 16 Y HA 0.597 5.147 4.550 -0.000 0.000 0.326 16 Y C -0.487 175.457 175.900 0.074 0.000 1.151 16 Y CA -0.346 57.808 58.100 0.089 0.000 1.195 16 Y CB 1.150 39.671 38.460 0.103 0.000 1.210 16 Y HN 0.776 nan 8.280 nan 0.000 0.483 17 V N 1.862 121.413 119.914 -0.605 0.000 3.012 17 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 17 V C -1.632 174.197 176.094 -0.441 0.000 1.166 17 V CA -1.042 61.061 62.300 -0.329 0.000 0.974 17 V CB 2.150 33.873 31.823 -0.167 0.000 1.040 17 V HN 0.696 nan 8.190 nan 0.000 0.428 18 D N 3.395 123.681 120.400 -0.190 0.000 2.454 18 D HA 0.568 5.208 4.640 -0.000 0.000 0.225 18 D C -0.344 175.854 176.300 -0.170 0.000 1.081 18 D CA -0.081 53.830 54.000 -0.149 0.000 0.864 18 D CB 1.324 42.108 40.800 -0.026 0.000 1.040 18 D HN 0.600 nan 8.370 nan 0.000 0.517 19 R N 1.753 122.138 120.500 -0.191 0.000 2.604 19 R HA 0.332 4.672 4.340 -0.000 0.000 0.281 19 R C 1.014 177.170 176.300 -0.239 0.000 1.020 19 R CA -0.718 55.280 56.100 -0.170 0.000 0.899 19 R CB 2.192 32.458 30.300 -0.057 0.000 1.205 19 R HN 0.139 nan 8.270 nan 0.000 0.450 20 R N 0.785 121.114 120.500 -0.285 0.000 2.091 20 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 20 R C 0.920 177.272 176.300 0.087 0.000 1.136 20 R CA 2.062 58.042 56.100 -0.201 0.000 0.959 20 R CB -0.126 30.143 30.300 -0.052 0.000 0.856 20 R HN 0.632 nan 8.270 nan 0.000 0.437 21 D N -1.225 119.214 120.400 0.066 0.000 2.349 21 D HA -0.135 4.505 4.640 -0.000 0.000 0.224 21 D C -0.049 176.364 176.300 0.188 0.000 1.029 21 D CA 0.396 54.464 54.000 0.113 0.000 0.879 21 D CB -0.022 40.826 40.800 0.079 0.000 0.906 21 D HN 0.262 nan 8.370 nan 0.000 0.528 22 Y N 0.941 121.241 120.300 0.001 0.000 2.477 22 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 22 Y C -1.855 174.056 175.900 0.017 0.000 0.987 22 Y CA -2.137 55.963 58.100 -0.001 0.000 1.127 22 Y CB 1.150 39.585 38.460 -0.042 0.000 1.139 22 Y HN -0.202 nan 8.280 nan 0.000 0.637 23 P HA -0.184 nan 4.420 nan 0.000 0.216 23 P C -0.014 177.302 177.300 0.027 0.000 1.150 23 P CA 1.431 64.611 63.100 0.133 0.000 0.843 23 P CB 0.709 32.512 31.700 0.171 0.000 0.787 24 L N 0.743 121.900 121.223 -0.110 0.000 2.335 24 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 24 L C -2.263 174.517 176.870 -0.151 0.000 1.037 24 L CA -2.267 52.562 54.840 -0.017 0.000 0.895 24 L CB 0.957 43.002 42.059 -0.024 0.000 1.266 24 L HN -0.158 nan 8.230 nan 0.000 0.439 25 P HA 0.031 nan 4.420 nan 0.000 0.270 25 P C 0.103 177.472 177.300 0.114 0.000 1.227 25 P CA -0.264 62.893 63.100 0.094 0.000 0.788 25 P CB 0.890 32.509 31.700 -0.134 0.000 0.926 26 D N -0.976 119.536 120.400 0.186 0.000 2.219 26 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 26 D C 0.802 177.162 176.300 0.100 0.000 0.970 26 D CA 1.159 55.241 54.000 0.136 0.000 0.851 26 D CB -0.163 40.720 40.800 0.138 0.000 0.943 26 D HN 0.242 nan 8.370 nan 0.000 0.488 27 V N -3.367 116.626 119.914 0.131 0.000 3.141 27 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 27 V C -0.466 175.734 176.094 0.176 0.000 1.157 27 V CA -1.488 60.885 62.300 0.121 0.000 1.041 27 V CB 1.651 33.541 31.823 0.113 0.000 1.071 27 V HN -0.034 nan 8.190 nan 0.000 0.441 28 A N -0.040 122.820 122.820 0.066 0.000 2.340 28 A HA 0.519 4.839 4.320 -0.000 0.000 0.268 28 A C 0.872 178.442 177.584 -0.023 0.000 1.100 28 A CA 0.351 52.378 52.037 -0.017 0.000 0.803 28 A CB -0.053 18.880 19.000 -0.111 0.000 1.043 28 A HN 1.397 nan 8.150 nan 0.000 0.488 29 H N 1.638 120.516 119.070 -0.321 0.000 2.353 29 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 29 H C 0.099 175.243 175.328 -0.306 0.000 1.103 29 H CA 2.355 58.036 56.048 -0.610 0.000 1.293 29 H CB -0.030 29.297 29.762 -0.725 0.000 1.372 29 H HN 0.222 nan 8.280 nan 0.000 0.501 30 V N 2.465 122.123 119.914 -0.426 0.000 2.378 30 V HA 0.176 4.296 4.120 -0.000 0.000 0.288 30 V C 0.865 176.835 176.094 -0.207 0.000 1.016 30 V CA -0.180 61.887 62.300 -0.388 0.000 0.840 30 V CB 1.666 33.272 31.823 -0.362 0.000 0.994 30 V HN 0.575 nan 8.190 nan 0.000 0.431 31 K N 3.443 123.749 120.400 -0.156 0.000 2.276 31 K HA 0.188 4.508 4.320 -0.000 0.000 0.198 31 K C 0.435 176.985 176.600 -0.084 0.000 1.052 31 K CA 0.238 56.466 56.287 -0.099 0.000 0.984 31 K CB 0.294 32.754 32.500 -0.067 0.000 0.836 31 K HN 0.581 nan 8.250 nan 0.000 0.490 32 N N 1.304 119.950 118.700 -0.089 0.000 2.472 32 N HA 0.262 5.002 4.740 -0.000 0.000 0.277 32 N C -1.332 174.135 175.510 -0.071 0.000 1.081 32 N CA -0.441 52.567 53.050 -0.069 0.000 0.973 32 N CB 1.088 39.537 38.487 -0.062 0.000 1.105 32 N HN 0.080 nan 8.380 nan 0.000 0.470 33 L N 1.215 122.406 121.223 -0.054 0.000 2.342 33 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 33 L C 0.613 177.462 176.870 -0.036 0.000 1.008 33 L CA -0.825 53.986 54.840 -0.048 0.000 0.818 33 L CB 1.724 43.758 42.059 -0.041 0.000 1.296 33 L HN 0.560 nan 8.230 nan 0.000 0.427 34 S N 1.199 116.880 115.700 -0.033 0.000 2.652 34 S HA 0.453 4.923 4.470 -0.000 0.000 0.267 34 S C 1.182 175.771 174.600 -0.018 0.000 1.201 34 S CA -0.001 58.184 58.200 -0.024 0.000 0.996 34 S CB 1.309 64.496 63.200 -0.022 0.000 1.054 34 S HN 0.695 nan 8.310 nan 0.000 0.561 35 A N 1.193 124.005 122.820 -0.013 0.000 1.883 35 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 35 A C 2.502 180.082 177.584 -0.007 0.000 1.186 35 A CA 2.345 54.377 52.037 -0.009 0.000 0.624 35 A CB -1.783 17.213 19.000 -0.007 0.000 0.822 35 A HN 1.291 nan 8.150 nan 0.000 0.444 36 S N -0.632 115.064 115.700 -0.007 0.000 2.387 36 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 36 S C 1.962 176.559 174.600 -0.004 0.000 1.026 36 S CA 1.249 59.447 58.200 -0.003 0.000 0.972 36 S CB -0.545 62.654 63.200 -0.002 0.000 0.814 36 S HN 0.671 nan 8.310 nan 0.000 0.477 37 Q N 1.313 121.107 119.800 -0.011 0.000 2.084 37 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 37 Q C 2.268 178.260 176.000 -0.013 0.000 0.978 37 Q CA 1.479 57.273 55.803 -0.016 0.000 0.844 37 Q CB -0.255 28.466 28.738 -0.028 0.000 0.898 37 Q HN 0.608 nan 8.270 nan 0.000 0.426 38 K N 0.434 120.827 120.400 -0.012 0.000 2.063 38 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 38 K C 2.099 178.699 176.600 0.001 0.000 1.048 38 K CA 1.234 57.516 56.287 -0.008 0.000 0.928 38 K CB -0.195 32.300 32.500 -0.008 0.000 0.713 38 K HN 0.155 nan 8.250 nan 0.000 0.442 39 A N 1.225 124.047 122.820 0.003 0.000 1.930 39 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 39 A C 2.065 179.660 177.584 0.017 0.000 1.175 39 A CA 1.035 53.077 52.037 0.010 0.000 0.627 39 A CB -0.415 18.590 19.000 0.008 0.000 0.815 39 A HN 0.220 nan 8.150 nan 0.000 0.443 40 L N -0.337 120.894 121.223 0.013 0.000 2.056 40 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 40 L C 2.047 178.933 176.870 0.027 0.000 1.078 40 L CA 1.981 56.832 54.840 0.018 0.000 0.749 40 L CB -0.481 41.582 42.059 0.007 0.000 0.901 40 L HN 0.146 nan 8.230 nan 0.000 0.433 41 K N -0.164 120.246 120.400 0.016 0.000 2.147 41 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 41 K C 2.031 178.658 176.600 0.045 0.000 1.049 41 K CA 1.008 57.309 56.287 0.024 0.000 0.936 41 K CB -0.326 32.178 32.500 0.006 0.000 0.722 41 K HN 0.406 nan 8.250 nan 0.000 0.446 42 E N 0.891 121.113 120.200 0.037 0.000 2.072 42 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 42 E C 1.973 178.607 176.600 0.057 0.000 0.985 42 E CA 0.861 57.285 56.400 0.040 0.000 0.801 42 E CB -0.040 29.676 29.700 0.026 0.000 0.750 42 E HN 0.276 nan 8.360 nan 0.000 0.452 43 K N 1.125 121.561 120.400 0.060 0.000 2.147 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 43 K C 1.981 178.661 176.600 0.133 0.000 1.049 43 K CA 1.272 57.605 56.287 0.077 0.000 0.936 43 K CB 0.008 32.547 32.500 0.065 0.000 0.722 43 K HN 0.024 nan 8.250 nan 0.000 0.446 44 E N 0.738 121.030 120.200 0.154 0.000 2.265 44 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 44 E C 1.096 177.910 176.600 0.356 0.000 0.996 44 E CA 0.951 57.521 56.400 0.284 0.000 0.832 44 E CB 0.213 30.021 29.700 0.180 0.000 0.756 44 E HN 0.263 nan 8.360 nan 0.000 0.491 45 K N 0.048 120.554 120.400 0.176 0.000 2.439 45 K HA 0.046 4.366 4.320 -0.000 0.000 0.197 45 K C 0.779 177.394 176.600 0.025 0.000 1.041 45 K CA 0.358 56.704 56.287 0.099 0.000 0.970 45 K CB 0.333 32.867 32.500 0.058 0.000 0.773 45 K HN 0.060 nan 8.250 nan 0.000 0.479 46 A N 1.110 123.958 122.820 0.047 0.000 2.298 46 A HA 0.254 4.574 4.320 -0.000 0.000 0.302 46 A C -0.021 177.523 177.584 -0.065 0.000 1.177 46 A CA -0.480 51.553 52.037 -0.007 0.000 0.912 46 A CB 0.687 19.703 19.000 0.027 0.000 1.331 46 A HN 0.096 nan 8.150 nan 0.000 0.504 47 S N -0.842 114.813 115.700 -0.076 0.000 2.546 47 S HA 0.013 4.483 4.470 -0.000 0.000 0.290 47 S C 0.357 174.990 174.600 0.055 0.000 1.290 47 S CA -0.140 57.995 58.200 -0.109 0.000 1.069 47 S CB -0.182 62.989 63.200 -0.048 0.000 0.846 47 S HN 0.514 nan 8.310 nan 0.000 0.495 48 W N 3.167 124.475 121.300 0.014 0.000 2.699 48 W HA 0.057 4.717 4.660 -0.000 0.000 0.249 48 W C 2.276 178.805 176.519 0.016 0.000 1.280 48 W CA 0.095 57.451 57.345 0.018 0.000 1.345 48 W CB -1.763 27.712 29.460 0.024 0.000 1.128 48 W HN 0.685 nan 8.180 nan 0.000 0.642 49 S N -0.110 115.707 115.700 0.194 0.000 2.423 49 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 49 S C 1.836 176.494 174.600 0.096 0.000 1.014 49 S CA 1.367 59.638 58.200 0.119 0.000 0.965 49 S CB -0.327 62.913 63.200 0.067 0.000 0.785 49 S HN 0.106 nan 8.310 nan 0.000 0.495 50 S N 0.868 116.627 115.700 0.098 0.000 2.522 50 S HA 0.178 4.648 4.470 -0.000 0.000 0.227 50 S C 0.324 174.974 174.600 0.084 0.000 0.986 50 S CA 0.218 58.464 58.200 0.076 0.000 0.929 50 S CB -0.144 63.095 63.200 0.066 0.000 0.769 50 S HN 0.175 nan 8.310 nan 0.000 0.529 51 L N 2.845 124.136 121.223 0.114 0.000 2.349 51 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 51 L C 0.848 177.754 176.870 0.060 0.000 1.115 51 L CA -0.287 54.607 54.840 0.089 0.000 0.820 51 L CB 0.715 42.834 42.059 0.100 0.000 1.135 51 L HN 0.144 nan 8.230 nan 0.000 0.445 52 S N 3.071 118.796 115.700 0.042 0.000 2.632 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.267 52 S C 1.476 176.089 174.600 0.021 0.000 1.276 52 S CA -0.774 57.444 58.200 0.030 0.000 0.998 52 S CB 0.929 64.144 63.200 0.024 0.000 0.953 52 S HN 0.389 nan 8.310 nan 0.000 0.547 53 I N 1.431 122.010 120.570 0.016 0.000 2.118 53 I HA -0.177 3.993 4.170 -0.000 0.000 0.241 53 I C 2.002 178.122 176.117 0.006 0.000 1.070 53 I CA 1.532 62.836 61.300 0.007 0.000 1.327 53 I CB -1.608 36.394 38.000 0.003 0.000 1.034 53 I HN 0.688 nan 8.210 nan 0.000 0.405 54 D N 0.477 120.883 120.400 0.010 0.000 2.149 54 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 54 D C 2.188 178.497 176.300 0.016 0.000 0.990 54 D CA 1.039 55.046 54.000 0.012 0.000 0.839 54 D CB -0.091 40.717 40.800 0.012 0.000 0.948 54 D HN 0.484 nan 8.370 nan 0.000 0.460 55 E N 0.261 120.470 120.200 0.015 0.000 2.152 55 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 55 E C 1.978 178.581 176.600 0.006 0.000 0.983 55 E CA 0.594 57.003 56.400 0.014 0.000 0.818 55 E CB 0.141 29.853 29.700 0.020 0.000 0.758 55 E HN 0.235 nan 8.360 nan 0.000 0.467 56 K N 0.386 120.786 120.400 -0.000 0.000 2.057 56 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 56 K C 2.126 178.741 176.600 0.025 0.000 1.050 56 K CA 0.851 57.126 56.287 -0.019 0.000 0.935 56 K CB 0.010 32.492 32.500 -0.029 0.000 0.715 56 K HN -0.040 nan 8.250 nan 0.000 0.439 57 V N 1.672 121.604 119.914 0.029 0.000 2.407 57 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 57 V C 2.241 178.397 176.094 0.104 0.000 1.055 57 V CA 1.729 64.064 62.300 0.059 0.000 1.049 57 V CB -0.315 31.524 31.823 0.026 0.000 0.662 57 V HN 0.380 nan 8.190 nan 0.000 0.455 58 E N -0.188 120.049 120.200 0.062 0.000 2.106 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 58 E C 2.237 178.865 176.600 0.047 0.000 0.984 58 E CA 0.936 57.368 56.400 0.053 0.000 0.806 58 E CB -0.029 29.687 29.700 0.026 0.000 0.750 58 E HN 0.558 nan 8.360 nan 0.000 0.458 59 L N -0.029 121.214 121.223 0.033 0.000 2.056 59 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 59 L C 2.441 179.324 176.870 0.022 0.000 1.078 59 L CA 1.145 55.980 54.840 -0.007 0.000 0.749 59 L CB -0.471 41.552 42.059 -0.060 0.000 0.901 59 L HN 0.269 nan 8.230 nan 0.000 0.433 60 Y N 0.771 121.073 120.300 0.003 0.000 2.145 60 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 60 Y C 2.653 178.634 175.900 0.135 0.000 1.145 60 Y CA 1.450 59.618 58.100 0.113 0.000 1.148 60 Y CB 0.017 38.559 38.460 0.136 0.000 0.981 60 Y HN -0.020 nan 8.280 nan 0.000 0.507 61 R N 0.232 120.888 120.500 0.260 0.000 2.237 61 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 61 R C 2.109 178.456 176.300 0.078 0.000 1.080 61 R CA 0.883 57.097 56.100 0.189 0.000 0.995 61 R CB -0.745 29.665 30.300 0.183 0.000 0.875 61 R HN 0.460 nan 8.270 nan 0.000 0.462 62 L N 0.012 121.219 121.223 -0.028 0.000 2.209 62 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 62 L C 2.310 179.062 176.870 -0.198 0.000 1.094 62 L CA 0.893 55.672 54.840 -0.102 0.000 0.790 62 L CB -0.184 41.813 42.059 -0.102 0.000 0.932 62 L HN -0.020 nan 8.230 nan 0.000 0.447 63 K N 0.271 120.462 120.400 -0.349 0.000 2.067 63 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 63 K C 0.139 176.257 176.600 -0.802 0.000 1.048 63 K CA 1.053 56.924 56.287 -0.693 0.000 0.954 63 K CB 0.052 31.902 32.500 -1.083 0.000 0.737 63 K HN -0.018 nan 8.250 nan 0.000 0.444 64 F N -0.070 119.760 119.950 -0.200 0.000 2.556 64 F HA 0.381 4.908 4.527 -0.000 0.000 0.327 64 F C 1.262 176.926 175.800 -0.227 0.000 1.059 64 F CA -1.024 56.897 58.000 -0.131 0.000 0.953 64 F CB 1.763 40.549 39.000 -0.357 0.000 1.227 64 F HN -0.249 nan 8.300 nan 0.000 0.478 65 K N 0.408 120.732 120.400 -0.125 0.000 2.056 65 K HA 0.140 4.460 4.320 -0.000 0.000 0.205 65 K C -0.257 176.327 176.600 -0.026 0.000 1.035 65 K CA 0.848 56.845 56.287 -0.484 0.000 0.955 65 K CB 0.214 32.299 32.500 -0.692 0.000 0.769 65 K HN 0.681 nan 8.250 nan 0.000 0.447 66 E N 0.667 120.937 120.200 0.117 0.000 2.244 66 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 66 E C -0.882 175.864 176.600 0.243 0.000 0.914 66 E CA -0.798 55.689 56.400 0.145 0.000 0.794 66 E CB 2.014 31.754 29.700 0.067 0.000 1.210 66 E HN 0.295 nan 8.360 nan 0.000 0.414 67 S N 0.601 116.451 115.700 0.249 0.000 2.634 67 S HA 0.175 4.645 4.470 -0.000 0.000 0.261 67 S C 0.695 175.433 174.600 0.230 0.000 1.271 67 S CA -0.512 57.857 58.200 0.281 0.000 0.985 67 S CB 0.322 63.572 63.200 0.084 0.000 0.968 67 S HN 0.432 nan 8.310 nan 0.000 0.568 68 F N 0.925 120.872 119.950 -0.005 0.000 2.134 68 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 68 F C 2.834 178.626 175.800 -0.012 0.000 1.097 68 F CA 1.238 59.227 58.000 -0.019 0.000 1.264 68 F CB -1.337 37.641 39.000 -0.037 0.000 1.001 68 F HN 0.763 nan 8.300 nan 0.000 0.479 69 A N -0.270 122.652 122.820 0.171 0.000 1.908 69 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 69 A C 2.154 179.769 177.584 0.051 0.000 1.181 69 A CA 2.045 54.132 52.037 0.083 0.000 0.627 69 A CB -0.811 18.216 19.000 0.045 0.000 0.818 69 A HN 0.447 nan 8.150 nan 0.000 0.445 70 E N -0.522 119.708 120.200 0.050 0.000 2.047 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 70 E C 2.209 178.817 176.600 0.012 0.000 0.987 70 E CA 1.554 57.973 56.400 0.032 0.000 0.799 70 E CB -0.323 29.403 29.700 0.043 0.000 0.752 70 E HN 0.889 nan 8.360 nan 0.000 0.449 71 M N 0.082 119.674 119.600 -0.013 0.000 2.296 71 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 71 M C 0.734 177.000 176.300 -0.056 0.000 1.064 71 M CA 1.362 56.629 55.300 -0.055 0.000 1.109 71 M CB 0.075 32.598 32.600 -0.128 0.000 1.396 71 M HN -0.149 nan 8.290 nan 0.000 0.430 72 N N 2.070 120.747 118.700 -0.038 0.000 2.322 72 N HA 0.091 4.831 4.740 -0.000 0.000 0.194 72 N C -0.241 175.273 175.510 0.006 0.000 1.126 72 N CA 0.053 53.092 53.050 -0.019 0.000 0.845 72 N CB -0.223 38.265 38.487 0.002 0.000 0.976 72 N HN 0.600 nan 8.380 nan 0.000 0.475 73 R N 0.778 121.285 120.500 0.011 0.000 2.590 73 R HA 0.222 4.562 4.340 -0.000 0.000 0.274 73 R C 0.353 176.670 176.300 0.027 0.000 1.061 73 R CA -0.255 55.858 56.100 0.022 0.000 1.081 73 R CB 0.246 30.559 30.300 0.023 0.000 0.984 73 R HN -0.072 nan 8.270 nan 0.000 0.448 74 S N 1.245 116.968 115.700 0.038 0.000 2.669 74 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 74 S C 0.258 174.901 174.600 0.072 0.000 1.225 74 S CA -0.221 58.012 58.200 0.055 0.000 0.991 74 S CB 1.568 64.803 63.200 0.059 0.000 0.987 74 S HN 0.881 nan 8.310 nan 0.000 0.552 75 T N -1.694 112.922 114.554 0.104 0.000 2.742 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 75 T C -0.075 174.719 174.700 0.156 0.000 1.025 75 T CA -1.006 61.154 62.100 0.099 0.000 1.020 75 T CB 0.931 69.839 68.868 0.066 0.000 1.317 75 T HN 0.453 nan 8.240 nan 0.000 0.538 76 N N -0.006 118.732 118.700 0.063 0.000 2.270 76 N HA 0.094 4.834 4.740 -0.000 0.000 0.198 76 N C 1.316 176.735 175.510 -0.152 0.000 1.117 76 N CA 0.036 53.053 53.050 -0.055 0.000 0.845 76 N CB 0.203 38.624 38.487 -0.110 0.000 0.980 76 N HN 0.779 nan 8.380 nan 0.000 0.486 77 E N 1.044 121.244 120.200 -0.000 0.000 2.171 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 77 E C 1.679 178.292 176.600 0.022 0.000 0.997 77 E CA 1.085 57.488 56.400 0.006 0.000 0.810 77 E CB -0.077 29.659 29.700 0.059 0.000 0.738 77 E HN 0.511 nan 8.360 nan 0.000 0.467 78 W N 1.244 122.553 121.300 0.014 0.000 2.342 78 W HA -0.202 4.458 4.660 -0.000 0.000 0.297 78 W C 1.328 177.862 176.519 0.024 0.000 1.213 78 W CA 0.894 58.250 57.345 0.018 0.000 1.251 78 W CB -0.655 28.814 29.460 0.015 0.000 1.136 78 W HN -0.048 nan 8.180 nan 0.000 0.526 79 K N 0.563 120.436 120.400 -0.877 0.000 2.026 79 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 79 K C 2.231 178.643 176.600 -0.314 0.000 1.048 79 K CA 2.556 58.328 56.287 -0.858 0.000 0.929 79 K CB -0.651 31.302 32.500 -0.912 0.000 0.713 79 K HN 0.027 nan 8.250 nan 0.000 0.439 80 T N 1.192 115.617 114.554 -0.215 0.000 2.746 80 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 80 T C 2.100 176.796 174.700 -0.006 0.000 1.039 80 T CA 1.173 63.219 62.100 -0.091 0.000 1.142 80 T CB -0.202 68.626 68.868 -0.068 0.000 0.866 80 T HN -0.056 nan 8.240 nan 0.000 0.444 81 V N 1.225 121.156 119.914 0.027 0.000 2.261 81 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 81 V C 2.692 178.854 176.094 0.114 0.000 1.047 81 V CA 1.414 63.764 62.300 0.084 0.000 1.015 81 V CB -0.741 31.147 31.823 0.107 0.000 0.642 81 V HN 0.300 nan 8.190 nan 0.000 0.446 82 V N 0.901 120.895 119.914 0.133 0.000 2.295 82 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 82 V C 2.642 178.810 176.094 0.123 0.000 1.049 82 V CA 2.247 64.640 62.300 0.156 0.000 1.024 82 V CB -1.489 30.480 31.823 0.243 0.000 0.648 82 V HN 0.620 nan 8.190 nan 0.000 0.447 83 G N -0.448 108.394 108.800 0.069 0.000 2.418 83 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 83 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 83 G C 1.760 176.741 174.900 0.135 0.000 1.158 83 G CA 1.068 46.208 45.100 0.067 0.000 0.771 83 G HN 0.614 nan 8.290 nan 0.000 0.545 84 A N 1.085 123.998 122.820 0.155 0.000 1.930 84 A HA 0.318 4.638 4.320 -0.000 0.000 0.217 84 A C 2.809 180.662 177.584 0.448 0.000 1.175 84 A CA 2.129 54.337 52.037 0.285 0.000 0.627 84 A CB -0.737 18.430 19.000 0.279 0.000 0.815 84 A HN 0.758 nan 8.150 nan 0.000 0.443 85 A N -0.271 122.733 122.820 0.305 0.000 1.877 85 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 85 A C 2.260 179.990 177.584 0.243 0.000 1.186 85 A CA 1.871 54.073 52.037 0.274 0.000 0.620 85 A CB -0.578 18.522 19.000 0.167 0.000 0.822 85 A HN 0.529 nan 8.150 nan 0.000 0.443 86 M N -1.939 117.772 119.600 0.185 0.000 2.213 86 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 86 M C 2.128 178.487 176.300 0.097 0.000 1.062 86 M CA 1.645 57.022 55.300 0.128 0.000 1.105 86 M CB -0.442 32.223 32.600 0.110 0.000 1.385 86 M HN 0.582 nan 8.290 nan 0.000 0.417 87 F N 0.696 120.662 119.950 0.027 0.000 2.146 87 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 87 F C 1.677 177.417 175.800 -0.100 0.000 1.096 87 F CA 1.537 59.482 58.000 -0.091 0.000 1.275 87 F CB -0.395 38.465 39.000 -0.234 0.000 1.008 87 F HN -0.081 nan 8.300 nan 0.000 0.480 88 F N 0.371 120.239 119.950 -0.136 0.000 2.259 88 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 88 F C 2.261 178.033 175.800 -0.047 0.000 1.088 88 F CA 1.136 59.062 58.000 -0.123 0.000 1.358 88 F CB -0.533 38.501 39.000 0.057 0.000 1.040 88 F HN -0.046 nan 8.300 nan 0.000 0.505 89 I N -0.489 120.150 120.570 0.116 0.000 2.439 89 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 89 I C 2.683 178.784 176.117 -0.027 0.000 1.139 89 I CA 1.279 62.616 61.300 0.062 0.000 1.438 89 I CB -0.920 37.119 38.000 0.065 0.000 1.085 89 I HN 0.178 nan 8.210 nan 0.000 0.427 90 G N 0.680 109.417 108.800 -0.104 0.000 2.402 90 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 90 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 90 G C 1.584 176.365 174.900 -0.198 0.000 1.162 90 G CA 0.303 45.316 45.100 -0.145 0.000 0.777 90 G HN 0.363 nan 8.290 nan 0.000 0.539 91 F N 2.442 122.117 119.950 -0.459 0.000 2.202 91 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 91 F C 2.657 178.362 175.800 -0.158 0.000 1.082 91 F CA 2.006 59.778 58.000 -0.381 0.000 1.313 91 F CB -0.488 38.187 39.000 -0.543 0.000 1.024 91 F HN 0.098 nan 8.300 nan 0.000 0.495 92 T N 0.659 115.071 114.554 -0.236 0.000 2.720 92 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 92 T C 2.250 176.811 174.700 -0.232 0.000 1.037 92 T CA 1.432 63.400 62.100 -0.220 0.000 1.144 92 T CB -0.837 68.009 68.868 -0.037 0.000 0.864 92 T HN 0.394 nan 8.240 nan 0.000 0.444 93 A N 1.159 123.875 122.820 -0.173 0.000 1.972 93 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 93 A C 2.282 179.782 177.584 -0.140 0.000 1.169 93 A CA 1.065 53.031 52.037 -0.117 0.000 0.635 93 A CB -0.776 18.176 19.000 -0.080 0.000 0.810 93 A HN 0.492 nan 8.150 nan 0.000 0.446 94 L N -0.760 120.318 121.223 -0.243 0.000 2.093 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 94 L C 2.494 179.263 176.870 -0.169 0.000 1.085 94 L CA 0.937 55.651 54.840 -0.210 0.000 0.755 94 L CB -0.568 41.310 42.059 -0.301 0.000 0.904 94 L HN 0.386 nan 8.230 nan 0.000 0.435 95 L N -0.478 120.556 121.223 -0.314 0.000 2.083 95 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 95 L C 2.507 179.386 176.870 0.016 0.000 1.083 95 L CA 1.170 55.898 54.840 -0.187 0.000 0.752 95 L CB -0.422 41.470 42.059 -0.279 0.000 0.899 95 L HN 0.290 nan 8.230 nan 0.000 0.433 96 L N -0.535 120.676 121.223 -0.021 0.000 2.093 96 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 96 L C 2.446 179.356 176.870 0.067 0.000 1.085 96 L CA 1.100 55.959 54.840 0.031 0.000 0.755 96 L CB -0.260 41.803 42.059 0.008 0.000 0.904 96 L HN 0.205 nan 8.230 nan 0.000 0.435 97 I N -1.501 119.101 120.570 0.053 0.000 2.252 97 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 97 I C 2.370 178.562 176.117 0.124 0.000 1.102 97 I CA 1.483 62.817 61.300 0.057 0.000 1.385 97 I CB -0.316 37.694 38.000 0.018 0.000 1.064 97 I HN 0.374 nan 8.210 nan 0.000 0.414 98 W N 2.100 123.403 121.300 0.006 0.000 2.338 98 W HA -0.251 4.409 4.660 -0.000 0.000 0.304 98 W C 2.541 179.140 176.519 0.133 0.000 1.212 98 W CA 2.063 59.481 57.345 0.121 0.000 1.264 98 W CB -0.094 29.412 29.460 0.077 0.000 1.142 98 W HN 0.116 nan 8.180 nan 0.000 0.512 99 E N 0.568 120.957 120.200 0.316 0.000 2.038 99 E HA -0.344 4.006 4.350 -0.000 0.000 0.195 99 E C 2.131 178.620 176.600 -0.185 0.000 1.000 99 E CA 1.835 58.258 56.400 0.037 0.000 0.803 99 E CB -0.307 29.383 29.700 -0.016 0.000 0.750 99 E HN 0.053 nan 8.360 nan 0.000 0.448 100 K N -0.009 120.372 120.400 -0.031 0.000 2.063 100 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 100 K C 2.018 178.594 176.600 -0.041 0.000 1.048 100 K CA 2.139 58.464 56.287 0.064 0.000 0.928 100 K CB -0.507 32.052 32.500 0.099 0.000 0.713 100 K HN 0.252 nan 8.250 nan 0.000 0.442 101 H N -1.855 117.067 119.070 -0.247 0.000 2.372 101 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 101 H C 0.933 175.896 175.328 -0.607 0.000 1.065 101 H CA 1.976 57.762 56.048 -0.437 0.000 1.364 101 H CB 0.095 29.519 29.762 -0.564 0.000 1.406 101 H HN 0.279 nan 8.280 nan 0.000 0.521 102 Y N -1.717 118.260 120.300 -0.539 0.000 2.507 102 Y HA 0.142 4.692 4.550 -0.000 0.000 0.263 102 Y C 2.059 177.649 175.900 -0.518 0.000 1.093 102 Y CA 0.424 58.122 58.100 -0.670 0.000 1.285 102 Y CB 0.698 38.466 38.460 -1.154 0.000 1.115 102 Y HN 0.073 nan 8.280 nan 0.000 0.533 103 V N -2.152 117.563 119.914 -0.331 0.000 2.627 103 V HA -0.043 4.077 4.120 -0.000 0.000 0.239 103 V C 0.302 176.326 176.094 -0.116 0.000 1.077 103 V CA 0.148 62.305 62.300 -0.238 0.000 1.103 103 V CB -0.408 31.227 31.823 -0.312 0.000 0.802 103 V HN 0.066 nan 8.190 nan 0.000 0.482 104 Y N 0.996 121.237 120.300 -0.098 0.000 2.442 104 Y HA 0.450 5.000 4.550 -0.000 0.000 0.330 104 Y C 1.154 176.986 175.900 -0.114 0.000 1.129 104 Y CA -0.078 57.968 58.100 -0.090 0.000 1.365 104 Y CB 0.734 39.144 38.460 -0.084 0.000 1.233 104 Y HN 0.277 nan 8.280 nan 0.000 0.529 105 G N 3.791 112.648 108.800 0.096 0.000 2.531 105 G HA2 0.435 4.395 3.960 -0.000 0.000 0.281 105 G HA3 0.435 4.395 3.960 -0.000 0.000 0.281 105 G C -2.486 172.392 174.900 -0.038 0.000 1.382 105 G CA -1.229 43.869 45.100 -0.003 0.000 1.045 105 G HN 0.439 nan 8.290 nan 0.000 0.533 106 P HA 0.269 nan 4.420 nan 0.000 0.275 106 P C 0.156 177.404 177.300 -0.087 0.000 1.228 106 P CA -0.197 62.863 63.100 -0.067 0.000 0.786 106 P CB 1.188 32.861 31.700 -0.044 0.000 0.927 107 I N -0.169 120.325 120.570 -0.126 0.000 3.021 107 I HA 0.439 4.609 4.170 -0.000 0.000 0.303 107 I C -2.179 173.913 176.117 -0.041 0.000 1.044 107 I CA -2.588 58.617 61.300 -0.158 0.000 1.266 107 I CB -0.931 36.854 38.000 -0.357 0.000 1.447 107 I HN 0.136 nan 8.210 nan 0.000 0.593 108 P HA -0.003 nan 4.420 nan 0.000 0.266 108 P C -0.124 177.166 177.300 -0.018 0.000 1.193 108 P CA 0.255 63.357 63.100 0.003 0.000 0.770 108 P CB 0.247 31.932 31.700 -0.025 0.000 0.836 109 H N -0.747 118.245 119.070 -0.130 0.000 2.518 109 H HA -0.113 4.443 4.556 -0.000 0.000 0.289 109 H C 1.159 176.264 175.328 -0.372 0.000 1.051 109 H CA 1.643 57.578 56.048 -0.188 0.000 1.280 109 H CB -1.163 28.471 29.762 -0.215 0.000 1.380 109 H HN 0.346 nan 8.280 nan 0.000 0.566 110 T N -2.942 110.974 114.554 -1.065 0.000 3.098 110 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 110 T C 1.044 175.338 174.700 -0.676 0.000 1.145 110 T CA 0.501 61.790 62.100 -1.352 0.000 1.092 110 T CB -0.604 67.460 68.868 -1.340 0.000 0.908 110 T HN 0.370 nan 8.240 nan 0.000 0.526 111 F N 1.292 121.105 119.950 -0.228 0.000 2.727 111 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 111 F C 1.126 176.937 175.800 0.018 0.000 1.097 111 F CA -0.799 57.161 58.000 -0.067 0.000 1.330 111 F CB -0.154 38.797 39.000 -0.083 0.000 1.084 111 F HN 0.161 nan 8.300 nan 0.000 0.578 112 E N 1.158 121.461 120.200 0.172 0.000 2.442 112 E HA -0.108 4.242 4.350 -0.000 0.000 0.262 112 E C 1.316 178.033 176.600 0.195 0.000 1.004 112 E CA 0.084 56.591 56.400 0.178 0.000 0.928 112 E CB 0.563 30.381 29.700 0.195 0.000 0.937 112 E HN 0.314 nan 8.360 nan 0.000 0.446 113 E N 2.969 123.258 120.200 0.150 0.000 2.097 113 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 113 E C 1.650 178.331 176.600 0.134 0.000 1.000 113 E CA 1.687 58.166 56.400 0.131 0.000 0.804 113 E CB 0.149 29.908 29.700 0.098 0.000 0.740 113 E HN 0.614 nan 8.360 nan 0.000 0.454 114 E N -0.163 120.121 120.200 0.140 0.000 2.072 114 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 114 E C 1.811 178.488 176.600 0.128 0.000 0.985 114 E CA 0.965 57.434 56.400 0.114 0.000 0.801 114 E CB -0.345 29.416 29.700 0.101 0.000 0.750 114 E HN 0.493 nan 8.360 nan 0.000 0.452 115 W N 1.081 122.399 121.300 0.029 0.000 2.335 115 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 115 W C 1.824 178.332 176.519 -0.018 0.000 1.213 115 W CA 1.286 58.637 57.345 0.011 0.000 1.274 115 W CB -0.399 29.070 29.460 0.016 0.000 1.148 115 W HN -0.007 nan 8.180 nan 0.000 0.498 116 V N 1.523 121.599 119.914 0.271 0.000 2.392 116 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 116 V C 2.656 178.800 176.094 0.083 0.000 1.059 116 V CA 2.201 64.599 62.300 0.164 0.000 1.051 116 V CB -1.518 30.395 31.823 0.150 0.000 0.658 116 V HN 0.244 nan 8.190 nan 0.000 0.455 117 A N -0.434 122.423 122.820 0.063 0.000 1.898 117 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 117 A C 2.306 179.862 177.584 -0.046 0.000 1.181 117 A CA 1.734 53.789 52.037 0.031 0.000 0.620 117 A CB -0.341 18.679 19.000 0.034 0.000 0.819 117 A HN 0.535 nan 8.150 nan 0.000 0.442 118 K N -0.785 119.544 120.400 -0.118 0.000 2.062 118 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 118 K C 2.383 178.848 176.600 -0.225 0.000 1.051 118 K CA 1.403 57.565 56.287 -0.208 0.000 0.941 118 K CB -0.156 32.149 32.500 -0.325 0.000 0.719 118 K HN 0.648 nan 8.250 nan 0.000 0.440 119 Q N 0.564 120.218 119.800 -0.244 0.000 2.084 119 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 119 Q C 1.667 177.630 176.000 -0.062 0.000 0.978 119 Q CA 1.839 57.544 55.803 -0.163 0.000 0.844 119 Q CB 0.045 28.745 28.738 -0.062 0.000 0.898 119 Q HN 0.205 nan 8.270 nan 0.000 0.426 120 T N 0.735 115.291 114.554 0.003 0.000 2.746 120 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 120 T C 1.617 176.317 174.700 -0.000 0.000 1.039 120 T CA 1.559 63.727 62.100 0.113 0.000 1.142 120 T CB -0.152 68.835 68.868 0.199 0.000 0.866 120 T HN 0.313 nan 8.240 nan 0.000 0.444 121 K N 0.985 121.317 120.400 -0.113 0.000 2.026 121 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 121 K C 2.497 179.010 176.600 -0.144 0.000 1.048 121 K CA 1.209 57.372 56.287 -0.206 0.000 0.929 121 K CB -0.096 32.289 32.500 -0.192 0.000 0.713 121 K HN 0.117 nan 8.250 nan 0.000 0.439 122 R N 0.304 120.736 120.500 -0.113 0.000 2.091 122 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 122 R C 2.259 178.531 176.300 -0.047 0.000 1.136 122 R CA 2.002 58.049 56.100 -0.088 0.000 0.959 122 R CB -0.170 30.066 30.300 -0.107 0.000 0.856 122 R HN 0.271 nan 8.270 nan 0.000 0.437 123 M N 0.130 119.716 119.600 -0.023 0.000 2.159 123 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 123 M C 2.137 178.509 176.300 0.121 0.000 1.063 123 M CA 1.548 56.858 55.300 0.016 0.000 1.110 123 M CB -0.126 32.439 32.600 -0.058 0.000 1.374 123 M HN 0.222 nan 8.290 nan 0.000 0.411 124 L N -0.456 120.821 121.223 0.090 0.000 2.156 124 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 124 L C 1.818 178.733 176.870 0.075 0.000 1.095 124 L CA 0.718 55.572 54.840 0.024 0.000 0.770 124 L CB -0.617 41.170 42.059 -0.453 0.000 0.914 124 L HN 0.250 nan 8.230 nan 0.000 0.439 125 D N 0.314 120.714 120.400 0.000 0.000 2.144 125 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 125 D C 2.110 178.419 176.300 0.014 0.000 0.978 125 D CA 1.342 55.349 54.000 0.011 0.000 0.833 125 D CB -0.019 40.763 40.800 -0.030 0.000 0.961 125 D HN 0.433 nan 8.370 nan 0.000 0.470 126 M N -0.794 118.815 119.600 0.014 0.000 2.563 126 M HA 0.174 4.654 4.480 -0.000 0.000 0.231 126 M C -0.327 175.991 176.300 0.031 0.000 1.136 126 M CA 0.262 55.568 55.300 0.009 0.000 1.026 126 M CB 0.185 32.782 32.600 -0.005 0.000 1.597 126 M HN -0.312 nan 8.290 nan 0.000 0.495 127 K N 1.040 121.485 120.400 0.074 0.000 3.257 127 K HA -0.107 4.213 4.320 -0.000 0.000 0.270 127 K C -0.725 175.956 176.600 0.135 0.000 0.984 127 K CA 0.237 56.594 56.287 0.116 0.000 0.739 127 K CB -2.289 30.223 32.500 0.020 0.000 1.351 127 K HN 0.399 nan 8.250 nan 0.000 0.463 128 V N 0.885 120.895 119.914 0.160 0.000 2.599 128 V HA 0.087 4.207 4.120 -0.000 0.000 0.300 128 V C 1.353 177.577 176.094 0.218 0.000 1.034 128 V CA 1.006 63.380 62.300 0.123 0.000 1.115 128 V CB 0.787 32.610 31.823 0.000 0.000 0.934 128 V HN 0.718 nan 8.190 nan 0.000 0.485 129 A N 6.513 129.421 122.820 0.146 0.000 2.203 129 A HA -0.113 4.207 4.320 -0.000 0.000 0.279 129 A C -0.672 177.032 177.584 0.200 0.000 1.396 129 A CA 0.674 52.809 52.037 0.164 0.000 0.747 129 A CB -0.957 18.155 19.000 0.188 0.000 1.151 129 A HN 0.825 nan 8.150 nan 0.000 0.345 130 P HA 0.005 nan 4.420 nan 0.000 0.231 130 P C 1.204 178.580 177.300 0.127 0.000 1.168 130 P CA 0.972 64.165 63.100 0.155 0.000 0.779 130 P CB 0.116 31.874 31.700 0.097 0.000 0.844 131 I N -0.656 119.975 120.570 0.102 0.000 2.480 131 I HA -0.054 4.116 4.170 -0.000 0.000 0.251 131 I C 2.476 178.646 176.117 0.088 0.000 1.124 131 I CA 1.489 62.838 61.300 0.081 0.000 1.444 131 I CB -0.397 37.639 38.000 0.059 0.000 1.098 131 I HN -0.099 nan 8.210 nan 0.000 0.428 132 Q N -1.460 118.401 119.800 0.102 0.000 2.451 132 Q HA 0.192 4.532 4.340 -0.000 0.000 0.216 132 Q C 2.029 178.101 176.000 0.120 0.000 0.746 132 Q CA 0.571 56.432 55.803 0.097 0.000 0.940 132 Q CB 0.004 28.785 28.738 0.073 0.000 1.311 132 Q HN 0.377 nan 8.270 nan 0.000 0.481 133 G N 0.470 109.355 108.800 0.142 0.000 2.414 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 133 G C 0.838 175.906 174.900 0.281 0.000 1.188 133 G CA 1.190 46.398 45.100 0.180 0.000 0.783 133 G HN 0.231 nan 8.290 nan 0.000 0.537 134 F N -0.440 119.590 119.950 0.133 0.000 1.965 134 F HA 0.273 4.800 4.527 -0.000 0.000 0.237 134 F C 2.628 178.609 175.800 0.301 0.000 1.132 134 F CA 0.766 58.877 58.000 0.186 0.000 1.272 134 F CB -0.185 38.902 39.000 0.145 0.000 1.657 134 F HN 0.033 nan 8.300 nan 0.000 0.525 135 S N 0.912 116.848 115.700 0.393 0.000 2.419 135 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 135 S C 1.981 176.802 174.600 0.369 0.000 1.016 135 S CA 1.023 59.440 58.200 0.361 0.000 0.974 135 S CB -0.670 62.789 63.200 0.432 0.000 0.786 135 S HN 0.489 nan 8.310 nan 0.000 0.492 136 A N 1.197 124.186 122.820 0.281 0.000 2.121 136 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 136 A C 1.788 179.493 177.584 0.202 0.000 1.154 136 A CA 1.000 53.173 52.037 0.226 0.000 0.679 136 A CB -0.211 18.888 19.000 0.164 0.000 0.795 136 A HN 0.441 nan 8.150 nan 0.000 0.458 137 K N -1.508 119.028 120.400 0.227 0.000 2.387 137 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 137 K C -0.130 176.705 176.600 0.393 0.000 1.022 137 K CA -0.326 56.105 56.287 0.239 0.000 1.128 137 K CB 0.298 32.894 32.500 0.159 0.000 0.853 137 K HN 0.671 nan 8.250 nan 0.000 0.523 138 W N 1.976 123.292 121.300 0.028 0.000 2.529 138 W HA 0.203 4.863 4.660 -0.000 0.000 0.321 138 W C -1.265 175.070 176.519 -0.307 0.000 1.047 138 W CA -0.593 56.560 57.345 -0.319 0.000 1.216 138 W CB 1.158 30.157 29.460 -0.768 0.000 1.357 138 W HN -0.098 nan 8.180 nan 0.000 0.489 139 D N 4.744 124.541 120.400 -1.006 0.000 2.411 139 D HA 0.034 4.674 4.640 -0.000 0.000 0.225 139 D C 0.521 176.366 176.300 -0.758 0.000 1.156 139 D CA -0.122 53.504 54.000 -0.624 0.000 0.874 139 D CB 0.455 40.962 40.800 -0.488 0.000 1.034 139 D HN 0.353 nan 8.370 nan 0.000 0.502 140 Y N 1.801 122.003 120.300 -0.164 0.000 2.352 140 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 140 Y C 1.898 177.785 175.900 -0.022 0.000 1.136 140 Y CA 0.844 58.978 58.100 0.057 0.000 1.227 140 Y CB 0.297 38.836 38.460 0.131 0.000 0.991 140 Y HN 0.394 nan 8.280 nan 0.000 0.545 141 D N -0.085 120.336 120.400 0.036 0.000 2.110 141 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 141 D C 1.563 177.820 176.300 -0.072 0.000 0.975 141 D CA 1.208 55.208 54.000 -0.000 0.000 0.839 141 D CB -0.259 40.538 40.800 -0.004 0.000 0.996 141 D HN 0.271 nan 8.370 nan 0.000 0.464 142 K N 0.786 121.091 120.400 -0.158 0.000 2.525 142 K HA 0.019 4.339 4.320 -0.000 0.000 0.192 142 K C 0.217 176.663 176.600 -0.257 0.000 1.029 142 K CA -0.080 56.096 56.287 -0.185 0.000 1.029 142 K CB -0.023 32.358 32.500 -0.199 0.000 0.814 142 K HN 0.110 nan 8.250 nan 0.000 0.503 143 N N 1.950 120.457 118.700 -0.323 0.000 2.714 143 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 143 N C -1.335 173.793 175.510 -0.637 0.000 1.024 143 N CA 0.885 53.755 53.050 -0.299 0.000 0.726 143 N CB -0.620 37.852 38.487 -0.025 0.000 0.908 143 N HN 0.591 nan 8.380 nan 0.000 0.542 144 E N -0.969 118.381 120.200 -1.416 0.000 2.437 144 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 144 E C -1.116 174.466 176.600 -1.696 0.000 1.044 144 E CA -1.012 54.541 56.400 -1.411 0.000 0.826 144 E CB 0.203 29.574 29.700 -0.548 0.000 1.358 144 E HN 0.196 nan 8.360 nan 0.000 0.459 145 W N 1.864 122.695 121.300 -0.782 0.000 2.264 145 W HA 0.193 4.853 4.660 -0.000 0.000 0.331 145 W C 0.513 176.833 176.519 -0.331 0.000 1.364 145 W CA -0.251 56.875 57.345 -0.365 0.000 1.253 145 W CB 0.597 30.015 29.460 -0.070 0.000 1.215 145 W HN 0.201 nan 8.180 nan 0.000 0.561 146 K N 3.774 124.168 120.400 -0.009 0.000 2.489 146 K HA -0.035 4.285 4.320 -0.000 0.000 0.278 146 K C 0.333 176.937 176.600 0.006 0.000 1.000 146 K CA -0.079 56.181 56.287 -0.046 0.000 1.012 146 K CB 0.398 32.892 32.500 -0.011 0.000 0.903 146 K HN 0.269 nan 8.250 nan 0.000 0.485 147 K N 0.000 120.385 120.400 -0.025 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 147 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543