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 2d1p_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLHTLHRSPW LTDFAALLRL LSEGDELLLL QDGVTAAVDG NRYLESLRNA DATA SEQUENCE PIKVYALNED LIARGLTGQI SNDIILIDYT DFVRLTVKHP SQMAW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.393 55.300 0.155 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 L N 5.180 126.310 121.223 -0.156 0.000 2.265 2 L HA 0.554 4.894 4.340 0.000 0.000 0.289 2 L C -1.296 175.511 176.870 -0.104 0.000 1.033 2 L CA 0.328 54.973 54.840 -0.325 0.000 0.814 2 L CB 0.693 42.492 42.059 -0.434 0.000 1.203 2 L HN 0.648 nan 8.230 nan 0.000 0.423 3 H N 1.978 121.022 119.070 -0.043 0.000 2.502 3 H HA 0.660 5.216 4.556 0.000 0.000 0.327 3 H C -0.086 175.282 175.328 0.067 0.000 1.099 3 H CA -0.077 56.016 56.048 0.075 0.000 1.323 3 H CB 1.236 31.071 29.762 0.121 0.000 1.450 3 H HN 0.693 nan 8.280 nan 0.000 0.502 4 T N 1.043 115.736 114.554 0.231 0.000 2.848 4 T HA 0.491 4.841 4.350 0.000 0.000 0.285 4 T C -0.857 174.002 174.700 0.264 0.000 0.995 4 T CA -1.015 61.183 62.100 0.165 0.000 0.970 4 T CB 1.178 70.121 68.868 0.124 0.000 0.976 4 T HN 0.317 nan 8.240 nan 0.000 0.441 5 L N 4.030 125.371 121.223 0.197 0.000 2.342 5 L HA 0.452 4.792 4.340 0.000 0.000 0.276 5 L C 0.758 177.735 176.870 0.179 0.000 0.997 5 L CA -0.409 54.561 54.840 0.216 0.000 0.838 5 L CB 0.887 43.013 42.059 0.111 0.000 1.224 5 L HN 0.950 nan 8.230 nan 0.000 0.416 6 H N 3.490 122.632 119.070 0.120 0.000 2.586 6 H HA 0.369 4.925 4.556 0.000 0.000 0.273 6 H C -0.241 175.139 175.328 0.087 0.000 0.997 6 H CA -0.348 55.755 56.048 0.092 0.000 1.177 6 H CB 0.395 30.217 29.762 0.099 0.000 1.471 6 H HN 0.517 nan 8.280 nan 0.000 0.538 7 R N 0.623 120.894 120.500 -0.381 0.000 2.828 7 R HA 0.290 4.631 4.340 0.000 0.000 0.264 7 R C -0.189 176.053 176.300 -0.096 0.000 1.022 7 R CA -0.805 55.111 56.100 -0.306 0.000 1.021 7 R CB 1.714 31.808 30.300 -0.343 0.000 1.163 7 R HN 0.107 nan 8.270 nan 0.000 0.494 8 S N 2.034 117.713 115.700 -0.035 0.000 2.552 8 S HA 0.035 4.505 4.470 0.000 0.000 0.289 8 S C -1.288 173.296 174.600 -0.027 0.000 1.304 8 S CA -1.151 57.082 58.200 0.055 0.000 1.063 8 S CB 0.582 63.860 63.200 0.130 0.000 0.848 8 S HN 0.445 nan 8.310 nan 0.000 0.499 9 P HA -0.079 nan 4.420 nan 0.000 0.220 9 P C 1.191 178.015 177.300 -0.793 0.000 1.148 9 P CA 1.139 63.811 63.100 -0.713 0.000 0.803 9 P CB -0.105 30.677 31.700 -1.531 0.000 0.782 10 W N -0.111 120.923 121.300 -0.443 0.000 2.525 10 W HA 0.073 4.733 4.660 -0.000 0.000 0.259 10 W C 1.414 177.880 176.519 -0.088 0.000 1.253 10 W CA 0.519 57.765 57.345 -0.164 0.000 1.262 10 W CB -0.219 29.218 29.460 -0.037 0.000 1.122 10 W HN -0.039 nan 8.180 nan 0.000 0.607 11 L N -0.038 121.248 121.223 0.105 0.000 2.910 11 L HA 0.209 4.549 4.340 0.000 0.000 0.252 11 L C 0.115 177.006 176.870 0.034 0.000 1.195 11 L CA 0.339 55.222 54.840 0.072 0.000 1.003 11 L CB -0.044 42.053 42.059 0.062 0.000 1.328 11 L HN -0.367 nan 8.230 nan 0.000 0.540 12 T N -1.328 113.221 114.554 -0.007 0.000 2.912 12 T HA 0.162 4.512 4.350 0.000 0.000 0.288 12 T C -0.361 174.343 174.700 0.006 0.000 1.030 12 T CA -0.452 61.652 62.100 0.006 0.000 1.020 12 T CB 2.457 71.310 68.868 -0.025 0.000 1.056 12 T HN -0.104 nan 8.240 nan 0.000 0.480 13 D N 1.749 122.148 120.400 -0.003 0.000 2.551 13 D HA 0.085 4.725 4.640 0.000 0.000 0.223 13 D C 0.644 176.855 176.300 -0.148 0.000 1.144 13 D CA -0.345 53.643 54.000 -0.020 0.000 1.025 13 D CB -0.263 40.554 40.800 0.029 0.000 1.085 13 D HN 0.374 nan 8.370 nan 0.000 0.506 14 F N 2.529 122.334 119.950 -0.242 0.000 2.126 14 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 14 F C 2.284 177.942 175.800 -0.237 0.000 1.096 14 F CA 1.616 59.446 58.000 -0.284 0.000 1.255 14 F CB -0.143 38.753 39.000 -0.173 0.000 0.997 14 F HN 0.422 nan 8.300 nan 0.000 0.479 15 A N -0.095 122.715 122.820 -0.016 0.000 1.908 15 A HA -0.157 4.163 4.320 0.000 0.000 0.218 15 A C 2.407 179.892 177.584 -0.165 0.000 1.181 15 A CA 2.033 54.030 52.037 -0.066 0.000 0.627 15 A CB -1.516 17.483 19.000 -0.002 0.000 0.818 15 A HN 0.429 nan 8.150 nan 0.000 0.445 16 A N -0.517 122.195 122.820 -0.180 0.000 1.930 16 A HA -0.018 4.302 4.320 0.000 0.000 0.217 16 A C 2.216 179.608 177.584 -0.321 0.000 1.175 16 A CA 1.478 53.424 52.037 -0.151 0.000 0.627 16 A CB -0.583 18.401 19.000 -0.027 0.000 0.815 16 A HN 0.696 nan 8.150 nan 0.000 0.443 17 L N -0.424 120.341 121.223 -0.762 0.000 2.017 17 L HA -0.129 4.211 4.340 0.000 0.000 0.208 17 L C 2.364 178.895 176.870 -0.565 0.000 1.073 17 L CA 1.431 55.671 54.840 -1.000 0.000 0.745 17 L CB -0.274 40.923 42.059 -1.438 0.000 0.894 17 L HN 0.406 nan 8.230 nan 0.000 0.432 18 L N -0.307 120.568 121.223 -0.580 0.000 2.042 18 L HA -0.243 4.097 4.340 0.000 0.000 0.210 18 L C 2.796 179.538 176.870 -0.213 0.000 1.076 18 L CA 1.418 56.019 54.840 -0.399 0.000 0.749 18 L CB -0.647 41.221 42.059 -0.318 0.000 0.893 18 L HN 0.282 nan 8.230 nan 0.000 0.432 19 R N -0.414 120.000 120.500 -0.145 0.000 2.241 19 R HA -0.128 4.212 4.340 0.000 0.000 0.224 19 R C 1.577 177.879 176.300 0.004 0.000 1.101 19 R CA 0.829 56.898 56.100 -0.052 0.000 0.995 19 R CB -0.133 30.155 30.300 -0.020 0.000 0.870 19 R HN 0.231 nan 8.270 nan 0.000 0.463 20 L N 0.274 121.519 121.223 0.036 0.000 2.607 20 L HA 0.157 4.497 4.340 0.000 0.000 0.228 20 L C 0.223 177.193 176.870 0.167 0.000 1.123 20 L CA 0.489 55.430 54.840 0.168 0.000 0.890 20 L CB 0.128 42.399 42.059 0.353 0.000 1.103 20 L HN 0.010 nan 8.230 nan 0.000 0.468 21 L N 0.106 121.292 121.223 -0.062 0.000 2.313 21 L HA 0.287 4.627 4.340 0.000 0.000 0.282 21 L C 0.524 177.371 176.870 -0.037 0.000 1.092 21 L CA -0.108 54.622 54.840 -0.183 0.000 0.831 21 L CB 0.615 42.495 42.059 -0.298 0.000 1.159 21 L HN 0.197 nan 8.230 nan 0.000 0.442 22 S N 1.419 117.138 115.700 0.032 0.000 2.607 22 S HA 0.437 4.907 4.470 0.000 0.000 0.303 22 S C -0.475 174.150 174.600 0.041 0.000 1.086 22 S CA -1.134 57.092 58.200 0.044 0.000 0.995 22 S CB 1.643 64.887 63.200 0.074 0.000 1.084 22 S HN 0.568 nan 8.310 nan 0.000 0.507 23 E N 0.305 120.524 120.200 0.031 0.000 2.529 23 E HA 0.326 4.676 4.350 0.000 0.000 0.259 23 E C 1.229 177.862 176.600 0.056 0.000 0.966 23 E CA 1.111 57.531 56.400 0.032 0.000 0.937 23 E CB -0.021 29.694 29.700 0.024 0.000 0.923 23 E HN 1.153 nan 8.360 nan 0.000 0.468 24 G N 3.156 111.995 108.800 0.065 0.000 2.217 24 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 24 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 24 G C -0.007 174.988 174.900 0.157 0.000 0.990 24 G CA 0.025 45.181 45.100 0.093 0.000 0.627 24 G HN 0.566 nan 8.290 nan 0.000 0.522 25 D N 1.288 121.778 120.400 0.151 0.000 2.344 25 D HA 0.534 5.174 4.640 0.000 0.000 0.244 25 D C 0.589 177.001 176.300 0.186 0.000 1.134 25 D CA 0.332 54.458 54.000 0.210 0.000 0.930 25 D CB 0.738 41.654 40.800 0.193 0.000 1.175 25 D HN 0.548 nan 8.370 nan 0.000 0.437 26 E N 0.079 120.387 120.200 0.180 0.000 2.288 26 E HA 0.469 4.819 4.350 0.000 0.000 0.268 26 E C -1.006 175.659 176.600 0.108 0.000 0.885 26 E CA -0.994 55.508 56.400 0.169 0.000 0.767 26 E CB 2.579 32.435 29.700 0.260 0.000 1.220 26 E HN 0.079 nan 8.360 nan 0.000 0.427 27 L N 3.403 124.707 121.223 0.134 0.000 2.325 27 L HA 0.412 4.752 4.340 0.000 0.000 0.281 27 L C -1.714 175.232 176.870 0.127 0.000 1.004 27 L CA -0.824 54.073 54.840 0.094 0.000 0.823 27 L CB 1.283 43.346 42.059 0.007 0.000 1.236 27 L HN 0.427 nan 8.230 nan 0.000 0.415 28 L N 6.124 127.374 121.223 0.045 0.000 2.282 28 L HA 0.578 4.918 4.340 0.000 0.000 0.288 28 L C -1.310 175.530 176.870 -0.050 0.000 1.033 28 L CA -0.173 54.644 54.840 -0.040 0.000 0.807 28 L CB 1.191 43.088 42.059 -0.269 0.000 1.209 28 L HN 0.595 nan 8.230 nan 0.000 0.423 29 L N 6.862 128.064 121.223 -0.035 0.000 2.275 29 L HA 0.601 4.941 4.340 0.000 0.000 0.288 29 L C -0.225 176.606 176.870 -0.066 0.000 1.046 29 L CA -0.529 54.299 54.840 -0.019 0.000 0.805 29 L CB 1.162 43.225 42.059 0.006 0.000 1.193 29 L HN 0.700 nan 8.230 nan 0.000 0.426 30 L N 0.406 121.611 121.223 -0.031 0.000 2.403 30 L HA 0.607 4.947 4.340 0.000 0.000 0.253 30 L C -0.230 176.672 176.870 0.054 0.000 1.045 30 L CA -0.803 54.019 54.840 -0.031 0.000 0.845 30 L CB 1.771 43.784 42.059 -0.077 0.000 1.447 30 L HN 0.715 nan 8.230 nan 0.000 0.411 31 Q N -0.390 119.451 119.800 0.068 0.000 1.669 31 Q HA -0.270 4.070 4.340 0.000 0.000 0.383 31 Q C 0.319 176.357 176.000 0.064 0.000 0.879 31 Q CA 1.851 57.713 55.803 0.098 0.000 0.787 31 Q CB -1.030 27.813 28.738 0.174 0.000 3.896 31 Q HN 0.940 nan 8.270 nan 0.000 0.687 32 D N -0.239 120.195 120.400 0.057 0.000 2.350 32 D HA 0.020 4.660 4.640 0.000 0.000 0.216 32 D C 1.645 177.962 176.300 0.028 0.000 0.968 32 D CA 1.168 55.186 54.000 0.031 0.000 0.894 32 D CB -0.613 40.193 40.800 0.010 0.000 0.909 32 D HN 0.555 nan 8.370 nan 0.000 0.520 33 G N 0.928 109.743 108.800 0.026 0.000 2.471 33 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 33 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 33 G C 1.745 176.663 174.900 0.030 0.000 1.125 33 G CA 0.941 46.055 45.100 0.024 0.000 0.775 33 G HN 0.379 nan 8.290 nan 0.000 0.548 34 V N 0.061 119.992 119.914 0.028 0.000 3.078 34 V HA -0.107 4.013 4.120 0.000 0.000 0.265 34 V C 2.683 178.805 176.094 0.047 0.000 1.122 34 V CA 2.171 64.486 62.300 0.026 0.000 1.141 34 V CB -1.479 30.352 31.823 0.012 0.000 0.735 34 V HN 0.407 nan 8.190 nan 0.000 0.498 35 T N -1.437 113.161 114.554 0.072 0.000 2.962 35 T HA 0.047 4.397 4.350 0.000 0.000 0.270 35 T C 1.834 176.633 174.700 0.165 0.000 1.088 35 T CA 1.326 63.500 62.100 0.124 0.000 1.127 35 T CB -0.480 68.491 68.868 0.172 0.000 0.883 35 T HN 0.828 nan 8.240 nan 0.000 0.493 36 A N 0.967 123.843 122.820 0.092 0.000 2.168 36 A HA 0.603 4.923 4.320 0.000 0.000 0.215 36 A C 2.467 180.077 177.584 0.043 0.000 1.152 36 A CA 0.933 52.987 52.037 0.029 0.000 0.716 36 A CB -0.783 18.194 19.000 -0.039 0.000 0.794 36 A HN 0.697 nan 8.150 nan 0.000 0.465 37 A N -0.654 122.194 122.820 0.047 0.000 2.238 37 A HA 0.412 4.732 4.320 0.000 0.000 0.210 37 A C 0.753 178.358 177.584 0.035 0.000 1.179 37 A CA 0.051 52.106 52.037 0.030 0.000 0.827 37 A CB -0.224 18.787 19.000 0.018 0.000 0.856 37 A HN 0.200 nan 8.150 nan 0.000 0.488 38 V N 2.357 122.306 119.914 0.058 0.000 2.485 38 V HA -0.005 4.115 4.120 0.000 0.000 0.287 38 V C 0.153 176.276 176.094 0.047 0.000 1.022 38 V CA -0.434 61.898 62.300 0.054 0.000 1.067 38 V CB 0.324 32.191 31.823 0.073 0.000 0.967 38 V HN 0.377 nan 8.190 nan 0.000 0.479 39 D N 4.010 124.427 120.400 0.028 0.000 2.531 39 D HA 0.202 4.842 4.640 0.000 0.000 0.239 39 D C 1.167 177.482 176.300 0.024 0.000 1.144 39 D CA 1.755 55.766 54.000 0.019 0.000 0.869 39 D CB 1.130 41.936 40.800 0.009 0.000 1.160 39 D HN 0.968 nan 8.370 nan 0.000 0.484 40 G N 3.128 111.940 108.800 0.019 0.000 2.175 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 40 G C 0.439 175.361 174.900 0.037 0.000 0.982 40 G CA 0.275 45.387 45.100 0.019 0.000 0.641 40 G HN 0.752 nan 8.290 nan 0.000 0.527 41 N N 0.432 119.172 118.700 0.067 0.000 2.508 41 N HA 0.244 4.984 4.740 0.000 0.000 0.264 41 N C 1.539 177.062 175.510 0.022 0.000 1.216 41 N CA 0.301 53.430 53.050 0.133 0.000 0.943 41 N CB 0.543 39.184 38.487 0.257 0.000 1.113 41 N HN 0.568 nan 8.380 nan 0.000 0.447 42 R N 0.851 121.340 120.500 -0.018 0.000 2.293 42 R HA -0.113 4.227 4.340 0.000 0.000 0.219 42 R C 0.327 176.308 176.300 -0.532 0.000 1.091 42 R CA 1.288 57.230 56.100 -0.264 0.000 1.004 42 R CB -0.506 29.606 30.300 -0.313 0.000 0.865 42 R HN 0.641 nan 8.270 nan 0.000 0.469 43 Y N -0.551 119.499 120.300 -0.418 0.000 2.478 43 Y HA 0.150 4.700 4.550 0.000 0.000 0.261 43 Y C 1.695 177.437 175.900 -0.263 0.000 1.127 43 Y CA -0.272 57.502 58.100 -0.545 0.000 1.288 43 Y CB 0.222 38.067 38.460 -1.025 0.000 1.084 43 Y HN 0.020 nan 8.280 nan 0.000 0.530 44 L N 0.825 122.018 121.223 -0.049 0.000 2.012 44 L HA -0.232 4.108 4.340 0.000 0.000 0.210 44 L C 2.341 179.207 176.870 -0.008 0.000 1.073 44 L CA 2.056 56.892 54.840 -0.008 0.000 0.748 44 L CB -0.599 41.456 42.059 -0.007 0.000 0.891 44 L HN 0.152 nan 8.230 nan 0.000 0.431 45 E N -0.338 119.839 120.200 -0.037 0.000 2.070 45 E HA -0.237 4.113 4.350 0.000 0.000 0.197 45 E C 2.334 178.929 176.600 -0.009 0.000 1.004 45 E CA 1.850 58.231 56.400 -0.032 0.000 0.805 45 E CB -0.452 29.216 29.700 -0.054 0.000 0.744 45 E HN 0.715 nan 8.360 nan 0.000 0.451 46 S N -0.246 115.461 115.700 0.011 0.000 2.399 46 S HA -0.142 4.328 4.470 0.000 0.000 0.231 46 S C 2.132 176.775 174.600 0.072 0.000 1.022 46 S CA 1.222 59.459 58.200 0.063 0.000 0.983 46 S CB -0.560 62.739 63.200 0.165 0.000 0.803 46 S HN 0.324 nan 8.310 nan 0.000 0.480 47 L N 0.550 121.832 121.223 0.099 0.000 2.072 47 L HA 0.041 4.381 4.340 0.000 0.000 0.205 47 L C 3.118 179.989 176.870 0.002 0.000 1.079 47 L CA 1.258 56.132 54.840 0.056 0.000 0.752 47 L CB -0.408 41.700 42.059 0.082 0.000 0.906 47 L HN 0.259 nan 8.230 nan 0.000 0.436 48 R N 0.047 120.547 120.500 -0.000 0.000 2.120 48 R HA -0.118 4.222 4.340 0.000 0.000 0.234 48 R C 1.707 177.996 176.300 -0.020 0.000 1.123 48 R CA 1.261 57.351 56.100 -0.017 0.000 0.975 48 R CB -0.263 30.027 30.300 -0.017 0.000 0.866 48 R HN 0.313 nan 8.270 nan 0.000 0.446 49 N N 0.062 118.753 118.700 -0.016 0.000 2.515 49 N HA 0.046 4.786 4.740 0.000 0.000 0.185 49 N C -0.415 175.080 175.510 -0.026 0.000 1.109 49 N CA 0.427 53.466 53.050 -0.019 0.000 0.903 49 N CB 0.373 38.850 38.487 -0.017 0.000 0.969 49 N HN 0.170 nan 8.380 nan 0.000 0.450 50 A N 0.797 123.597 122.820 -0.033 0.000 2.327 50 A HA 0.458 4.778 4.320 0.000 0.000 0.283 50 A C -1.963 175.596 177.584 -0.041 0.000 1.127 50 A CA -1.232 50.775 52.037 -0.050 0.000 0.810 50 A CB 0.421 19.373 19.000 -0.081 0.000 1.066 50 A HN -0.043 nan 8.150 nan 0.000 0.492 51 P HA 0.150 nan 4.420 nan 0.000 0.249 51 P C -0.604 176.688 177.300 -0.012 0.000 1.686 51 P CA 0.574 63.662 63.100 -0.019 0.000 0.873 51 P CB -0.874 30.819 31.700 -0.012 0.000 1.828 52 I N -4.486 116.071 120.570 -0.022 0.000 3.191 52 I HA 0.558 4.728 4.170 0.000 0.000 0.313 52 I C -0.898 175.208 176.117 -0.017 0.000 1.193 52 I CA -1.708 59.588 61.300 -0.007 0.000 0.968 52 I CB 2.567 40.548 38.000 -0.031 0.000 1.262 52 I HN -0.376 nan 8.210 nan 0.000 0.456 53 K N 2.016 122.419 120.400 0.006 0.000 2.185 53 K HA 0.675 4.995 4.320 0.000 0.000 0.269 53 K C -1.264 175.275 176.600 -0.101 0.000 0.987 53 K CA -0.789 55.449 56.287 -0.082 0.000 0.865 53 K CB 2.542 34.998 32.500 -0.073 0.000 1.090 53 K HN 0.402 nan 8.250 nan 0.000 0.450 54 V N 4.051 123.838 119.914 -0.213 0.000 2.459 54 V HA 0.372 4.492 4.120 0.000 0.000 0.295 54 V C -0.945 174.991 176.094 -0.263 0.000 1.029 54 V CA -0.810 61.414 62.300 -0.126 0.000 0.874 54 V CB 0.570 32.352 31.823 -0.068 0.000 0.985 54 V HN 0.611 nan 8.190 nan 0.000 0.438 55 Y N 1.928 122.205 120.300 -0.039 0.000 2.587 55 Y HA 0.837 5.387 4.550 0.000 0.000 0.337 55 Y C 0.304 176.158 175.900 -0.077 0.000 1.065 55 Y CA -0.907 57.161 58.100 -0.054 0.000 1.126 55 Y CB 2.169 40.589 38.460 -0.067 0.000 1.279 55 Y HN 0.692 nan 8.280 nan 0.000 0.489 56 A N 1.699 124.572 122.820 0.088 0.000 2.427 56 A HA 0.562 4.882 4.320 0.000 0.000 0.298 56 A C -1.964 175.595 177.584 -0.042 0.000 1.036 56 A CA -0.685 51.352 52.037 0.000 0.000 0.701 56 A CB 1.076 20.076 19.000 -0.001 0.000 1.250 56 A HN 0.675 nan 8.150 nan 0.000 0.412 57 L N 2.271 123.425 121.223 -0.116 0.000 2.456 57 L HA 0.191 4.531 4.340 0.000 0.000 0.277 57 L C 1.204 178.006 176.870 -0.113 0.000 1.124 57 L CA 0.273 55.008 54.840 -0.176 0.000 0.880 57 L CB -0.127 41.759 42.059 -0.287 0.000 1.192 57 L HN 0.869 nan 8.230 nan 0.000 0.463 58 N N 2.413 121.063 118.700 -0.084 0.000 2.149 58 N HA -0.223 4.517 4.740 0.000 0.000 0.188 58 N C 1.272 176.760 175.510 -0.036 0.000 1.019 58 N CA 1.726 54.752 53.050 -0.041 0.000 0.857 58 N CB 0.267 38.745 38.487 -0.016 0.000 0.997 58 N HN 0.763 nan 8.380 nan 0.000 0.426 59 E N 0.089 120.248 120.200 -0.068 0.000 2.118 59 E HA -0.139 4.211 4.350 0.000 0.000 0.195 59 E C 1.248 177.850 176.600 0.004 0.000 0.992 59 E CA 1.163 57.554 56.400 -0.014 0.000 0.804 59 E CB -0.117 29.583 29.700 0.001 0.000 0.741 59 E HN 0.441 nan 8.360 nan 0.000 0.458 60 D N -0.400 119.985 120.400 -0.025 0.000 2.234 60 D HA -0.026 4.614 4.640 0.000 0.000 0.205 60 D C 1.844 178.149 176.300 0.008 0.000 0.962 60 D CA 0.496 54.498 54.000 0.005 0.000 0.855 60 D CB 0.134 40.934 40.800 -0.001 0.000 0.951 60 D HN 0.202 nan 8.370 nan 0.000 0.500 61 L N 0.458 121.679 121.223 -0.002 0.000 2.109 61 L HA -0.041 4.299 4.340 0.000 0.000 0.207 61 L C 2.477 179.353 176.870 0.010 0.000 1.086 61 L CA 0.510 55.353 54.840 0.005 0.000 0.760 61 L CB -0.137 41.923 42.059 0.001 0.000 0.910 61 L HN -0.027 nan 8.230 nan 0.000 0.437 62 I N 0.027 120.604 120.570 0.012 0.000 2.202 62 I HA -0.263 3.907 4.170 0.000 0.000 0.242 62 I C 2.793 178.923 176.117 0.022 0.000 1.091 62 I CA 1.158 62.469 61.300 0.018 0.000 1.368 62 I CB -0.449 37.565 38.000 0.024 0.000 1.058 62 I HN 0.188 nan 8.210 nan 0.000 0.410 63 A N 0.838 123.674 122.820 0.027 0.000 1.972 63 A HA -0.162 4.158 4.320 0.000 0.000 0.219 63 A C 2.212 179.810 177.584 0.023 0.000 1.169 63 A CA 1.444 53.500 52.037 0.031 0.000 0.635 63 A CB -0.456 18.569 19.000 0.042 0.000 0.810 63 A HN 0.389 nan 8.150 nan 0.000 0.446 64 R N -1.356 119.155 120.500 0.018 0.000 2.359 64 R HA 0.271 4.611 4.340 0.000 0.000 0.231 64 R C 0.952 177.256 176.300 0.008 0.000 0.913 64 R CA 0.397 56.504 56.100 0.012 0.000 1.075 64 R CB 0.045 30.353 30.300 0.013 0.000 1.087 64 R HN 0.575 nan 8.270 nan 0.000 0.515 65 G N 1.635 110.441 108.800 0.010 0.000 2.323 65 G HA2 -0.255 3.705 3.960 0.000 0.000 0.292 65 G HA3 -0.255 3.705 3.960 0.000 0.000 0.292 65 G C 0.316 175.219 174.900 0.006 0.000 1.040 65 G CA 0.143 45.247 45.100 0.007 0.000 0.942 65 G HN 0.350 nan 8.290 nan 0.000 0.506 66 L N 0.056 121.284 121.223 0.008 0.000 2.906 66 L HA 0.134 4.474 4.340 0.000 0.000 0.255 66 L C 2.699 179.574 176.870 0.009 0.000 1.166 66 L CA 0.747 55.592 54.840 0.009 0.000 0.977 66 L CB -0.006 42.060 42.059 0.012 0.000 1.313 66 L HN 0.434 nan 8.230 nan 0.000 0.549 67 T N -2.602 111.957 114.554 0.008 0.000 2.721 67 T HA -0.196 4.154 4.350 0.000 0.000 0.268 67 T C 1.654 176.358 174.700 0.006 0.000 1.038 67 T CA 1.612 63.717 62.100 0.007 0.000 1.145 67 T CB -0.523 68.350 68.868 0.009 0.000 0.858 67 T HN 0.389 nan 8.240 nan 0.000 0.459 68 G N 0.099 108.903 108.800 0.006 0.000 3.284 68 G HA2 0.254 4.214 3.960 0.000 0.000 0.236 68 G HA3 0.254 4.214 3.960 0.000 0.000 0.236 68 G C 0.970 175.872 174.900 0.005 0.000 1.158 68 G CA -0.337 44.766 45.100 0.005 0.000 0.774 68 G HN 0.628 nan 8.290 nan 0.000 0.545 69 Q N 0.057 119.861 119.800 0.006 0.000 2.135 69 Q HA 0.261 4.601 4.340 0.000 0.000 0.222 69 Q C -0.237 175.769 176.000 0.010 0.000 0.808 69 Q CA -0.422 55.386 55.803 0.008 0.000 1.049 69 Q CB 1.208 29.952 28.738 0.010 0.000 1.168 69 Q HN 0.241 nan 8.270 nan 0.000 0.483 70 I N 1.193 121.767 120.570 0.007 0.000 2.472 70 I HA 0.083 4.253 4.170 0.000 0.000 0.290 70 I C 0.949 177.066 176.117 -0.000 0.000 1.016 70 I CA -0.142 61.161 61.300 0.005 0.000 1.348 70 I CB 1.338 39.339 38.000 0.002 0.000 1.417 70 I HN 0.027 nan 8.210 nan 0.000 0.521 71 S N 4.992 120.691 115.700 -0.001 0.000 2.558 71 S HA 0.022 4.492 4.470 0.000 0.000 0.288 71 S C 1.281 175.871 174.600 -0.017 0.000 1.318 71 S CA -0.219 57.976 58.200 -0.008 0.000 1.056 71 S CB 0.235 63.429 63.200 -0.009 0.000 0.853 71 S HN 0.569 nan 8.310 nan 0.000 0.505 72 N N 3.008 121.697 118.700 -0.018 0.000 2.453 72 N HA -0.075 4.665 4.740 0.000 0.000 0.183 72 N C 0.624 176.113 175.510 -0.036 0.000 1.041 72 N CA 0.801 53.838 53.050 -0.022 0.000 0.900 72 N CB -0.200 38.277 38.487 -0.018 0.000 0.961 72 N HN 0.659 nan 8.380 nan 0.000 0.443 73 D N 0.713 121.089 120.400 -0.040 0.000 2.312 73 D HA 0.047 4.687 4.640 0.000 0.000 0.211 73 D C 0.782 177.029 176.300 -0.087 0.000 0.964 73 D CA 0.377 54.343 54.000 -0.057 0.000 0.877 73 D CB 0.629 41.400 40.800 -0.048 0.000 0.924 73 D HN 0.292 nan 8.370 nan 0.000 0.515 74 I N 1.596 122.121 120.570 -0.076 0.000 2.365 74 I HA 0.162 4.332 4.170 0.000 0.000 0.291 74 I C 0.385 176.437 176.117 -0.108 0.000 1.004 74 I CA -0.570 60.669 61.300 -0.102 0.000 1.311 74 I CB 1.683 39.648 38.000 -0.057 0.000 1.401 74 I HN -0.342 nan 8.210 nan 0.000 0.491 75 I N 6.684 127.142 120.570 -0.187 0.000 2.352 75 I HA 0.131 4.301 4.170 0.000 0.000 0.290 75 I C -0.430 175.700 176.117 0.021 0.000 1.036 75 I CA -0.667 60.561 61.300 -0.120 0.000 1.336 75 I CB 0.763 38.606 38.000 -0.262 0.000 1.407 75 I HN 0.262 nan 8.210 nan 0.000 0.497 76 L N 8.256 129.499 121.223 0.033 0.000 2.319 76 L HA 0.450 4.790 4.340 0.000 0.000 0.280 76 L C 0.084 177.000 176.870 0.077 0.000 1.099 76 L CA 0.168 55.035 54.840 0.044 0.000 0.828 76 L CB 0.575 42.647 42.059 0.021 0.000 1.150 76 L HN 0.462 nan 8.230 nan 0.000 0.442 77 I N -0.854 119.754 120.570 0.064 0.000 3.074 77 I HA 0.768 4.938 4.170 0.000 0.000 0.310 77 I C -1.062 175.054 176.117 -0.003 0.000 1.153 77 I CA -0.942 60.391 61.300 0.056 0.000 0.993 77 I CB 2.495 40.538 38.000 0.071 0.000 1.237 77 I HN 0.544 nan 8.210 nan 0.000 0.443 78 D N 1.379 121.790 120.400 0.018 0.000 2.588 78 D HA 0.289 4.929 4.640 0.000 0.000 0.268 78 D C 0.511 176.838 176.300 0.044 0.000 1.176 78 D CA -0.310 53.690 54.000 0.000 0.000 1.080 78 D CB 0.321 41.158 40.800 0.062 0.000 1.186 78 D HN 0.566 nan 8.370 nan 0.000 0.619 79 Y N -0.524 119.860 120.300 0.140 0.000 2.224 79 Y HA -0.125 4.425 4.550 0.000 0.000 0.289 79 Y C 2.621 178.599 175.900 0.131 0.000 1.146 79 Y CA 1.825 60.034 58.100 0.182 0.000 1.182 79 Y CB -0.730 37.796 38.460 0.111 0.000 0.983 79 Y HN 0.371 nan 8.280 nan 0.000 0.524 80 T N -0.370 114.324 114.554 0.232 0.000 2.788 80 T HA -0.170 4.180 4.350 0.000 0.000 0.268 80 T C 1.351 176.125 174.700 0.123 0.000 1.044 80 T CA 1.635 63.817 62.100 0.138 0.000 1.139 80 T CB -0.299 68.627 68.868 0.097 0.000 0.867 80 T HN 0.358 nan 8.240 nan 0.000 0.454 81 D N 0.552 121.027 120.400 0.125 0.000 2.178 81 D HA -0.029 4.611 4.640 0.000 0.000 0.202 81 D C 1.784 178.163 176.300 0.132 0.000 0.974 81 D CA 0.509 54.564 54.000 0.092 0.000 0.841 81 D CB -0.290 40.548 40.800 0.063 0.000 0.953 81 D HN 0.250 nan 8.370 nan 0.000 0.478 82 F N 2.305 122.243 119.950 -0.020 0.000 2.075 82 F HA -0.187 4.340 4.527 0.000 0.000 0.297 82 F C 2.192 177.994 175.800 0.003 0.000 1.113 82 F CA 0.664 58.648 58.000 -0.027 0.000 1.218 82 F CB -0.788 38.225 39.000 0.022 0.000 0.984 82 F HN -0.231 nan 8.300 nan 0.000 0.472 83 V N 1.345 121.327 119.914 0.114 0.000 2.287 83 V HA -0.321 3.799 4.120 0.000 0.000 0.248 83 V C 2.572 178.686 176.094 0.034 0.000 1.053 83 V CA 2.380 64.662 62.300 -0.030 0.000 1.027 83 V CB -0.757 31.046 31.823 -0.034 0.000 0.646 83 V HN 0.263 nan 8.190 nan 0.000 0.447 84 R N -0.677 119.859 120.500 0.059 0.000 2.193 84 R HA -0.104 4.236 4.340 0.000 0.000 0.229 84 R C 2.105 178.444 176.300 0.066 0.000 1.110 84 R CA 0.958 57.087 56.100 0.049 0.000 0.988 84 R CB -0.382 29.943 30.300 0.043 0.000 0.871 84 R HN 0.329 nan 8.270 nan 0.000 0.458 85 L N 0.745 122.023 121.223 0.092 0.000 2.156 85 L HA -0.085 4.255 4.340 0.000 0.000 0.208 85 L C 2.275 179.271 176.870 0.210 0.000 1.095 85 L CA 1.926 56.834 54.840 0.113 0.000 0.770 85 L CB -0.554 41.498 42.059 -0.012 0.000 0.914 85 L HN 0.235 nan 8.230 nan 0.000 0.439 86 T N -5.281 109.368 114.554 0.159 0.000 2.985 86 T HA -0.058 4.292 4.350 0.000 0.000 0.266 86 T C 1.829 176.582 174.700 0.089 0.000 1.076 86 T CA 1.104 63.277 62.100 0.122 0.000 1.135 86 T CB -0.645 68.245 68.868 0.036 0.000 0.890 86 T HN 0.077 nan 8.240 nan 0.000 0.480 87 V N 1.545 121.497 119.914 0.064 0.000 2.453 87 V HA -0.006 4.114 4.120 0.000 0.000 0.247 87 V C 2.769 178.879 176.094 0.028 0.000 1.048 87 V CA 1.721 64.041 62.300 0.033 0.000 1.049 87 V CB -0.532 31.301 31.823 0.017 0.000 0.672 87 V HN 0.506 nan 8.190 nan 0.000 0.457 88 K N -0.611 119.811 120.400 0.038 0.000 2.097 88 K HA -0.111 4.209 4.320 0.000 0.000 0.205 88 K C 0.740 177.244 176.600 -0.160 0.000 1.050 88 K CA 0.945 57.194 56.287 -0.063 0.000 0.938 88 K CB 0.002 32.445 32.500 -0.094 0.000 0.718 88 K HN 0.522 nan 8.250 nan 0.000 0.442 89 H N 0.276 119.357 119.070 0.017 0.000 2.517 89 H HA 0.106 4.662 4.556 0.000 0.000 0.317 89 H C -1.984 173.349 175.328 0.009 0.000 1.080 89 H CA -1.980 54.080 56.048 0.019 0.000 1.301 89 H CB 1.770 31.550 29.762 0.030 0.000 1.425 89 H HN 0.093 nan 8.280 nan 0.000 0.471 90 P HA -0.121 nan 4.420 nan 0.000 0.218 90 P C 0.304 177.629 177.300 0.042 0.000 1.149 90 P CA 0.983 64.111 63.100 0.046 0.000 0.817 90 P CB 0.468 32.184 31.700 0.026 0.000 0.785 91 S N -1.839 113.894 115.700 0.055 0.000 2.632 91 S HA 0.534 5.004 4.470 0.000 0.000 0.289 91 S C -1.129 173.466 174.600 -0.008 0.000 1.115 91 S CA -0.773 57.434 58.200 0.011 0.000 0.889 91 S CB 2.115 65.308 63.200 -0.013 0.000 1.116 91 S HN -0.039 nan 8.310 nan 0.000 0.486 92 Q N 1.258 121.027 119.800 -0.051 0.000 2.305 92 Q HA 0.417 4.757 4.340 0.000 0.000 0.271 92 Q C -1.844 174.071 176.000 -0.142 0.000 1.046 92 Q CA -0.729 55.025 55.803 -0.081 0.000 0.798 92 Q CB 1.812 30.535 28.738 -0.024 0.000 1.286 92 Q HN 0.792 nan 8.270 nan 0.000 0.435 93 M N 2.997 122.464 119.600 -0.222 0.000 2.047 93 M HA 0.436 4.916 4.480 0.000 0.000 0.342 93 M C -0.981 175.199 176.300 -0.199 0.000 1.058 93 M CA -0.269 54.861 55.300 -0.283 0.000 0.991 93 M CB 1.005 33.368 32.600 -0.395 0.000 1.474 93 M HN 0.735 nan 8.290 nan 0.000 0.419 94 A N 4.996 127.679 122.820 -0.228 0.000 2.269 94 A HA 0.544 4.864 4.320 0.000 0.000 0.302 94 A C -1.156 176.316 177.584 -0.186 0.000 1.266 94 A CA -0.365 51.608 52.037 -0.107 0.000 0.894 94 A CB 0.248 19.206 19.000 -0.069 0.000 1.147 94 A HN 0.905 nan 8.150 nan 0.000 0.537 95 W N 0.000 121.367 121.300 0.112 0.000 2.388 95 W HA 0.000 4.660 4.660 0.000 0.000 0.303 95 W CA 0.000 57.425 57.345 0.133 0.000 1.226 95 W CB 0.000 29.504 29.460 0.074 0.000 1.126 95 W HN 0.000 nan 8.180 nan 0.000 0.535