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 2r4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYTVELER GAKGFGFSLR GGREYNMDLY VLRLAEDGPA ERSGKMRIGD DATA SEQUENCE EILEINGETT KNMKHSRAIE LIKNGGRRVR LFLKRGETSV 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.699 32.600 0.164 0.000 1.302 2 D N 0.737 120.970 120.400 -0.279 0.000 2.772 2 D HA 0.260 4.898 4.640 -0.003 0.000 0.272 2 D C -0.352 175.794 176.300 -0.256 0.000 1.314 2 D CA 0.035 53.892 54.000 -0.237 0.000 0.835 2 D CB -0.450 40.188 40.800 -0.269 0.000 1.080 2 D HN 0.243 nan 8.370 nan 0.000 0.482 3 F N 1.278 121.324 119.950 0.161 0.000 2.458 3 F HA 0.551 5.078 4.527 -0.000 0.000 0.330 3 F C -0.087 175.888 175.800 0.291 0.000 1.082 3 F CA -1.181 56.934 58.000 0.193 0.000 0.995 3 F CB 1.341 40.501 39.000 0.267 0.000 1.170 3 F HN -0.033 nan 8.300 nan 0.000 0.478 4 Y N -0.808 119.703 120.300 0.351 0.000 2.624 4 Y HA 0.679 5.233 4.550 0.006 0.000 0.334 4 Y C -0.952 175.092 175.900 0.241 0.000 1.155 4 Y CA -1.437 56.793 58.100 0.216 0.000 1.046 4 Y CB 1.143 39.662 38.460 0.099 0.000 1.316 4 Y HN 0.643 nan 8.280 nan 0.000 0.457 5 T N 0.120 114.782 114.554 0.181 0.000 2.942 5 T HA 0.829 5.177 4.350 -0.003 0.000 0.289 5 T C -1.609 173.180 174.700 0.148 0.000 1.044 5 T CA -0.797 61.343 62.100 0.067 0.000 1.023 5 T CB 1.720 70.596 68.868 0.013 0.000 1.123 5 T HN 1.204 nan 8.240 nan 0.000 0.512 6 V N 0.556 120.505 119.914 0.058 0.000 3.012 6 V HA 0.660 4.778 4.120 -0.003 0.000 0.307 6 V C -1.531 174.564 176.094 0.002 0.000 1.166 6 V CA -0.716 61.625 62.300 0.067 0.000 0.974 6 V CB 2.093 33.981 31.823 0.109 0.000 1.040 6 V HN 1.148 nan 8.190 nan 0.000 0.428 7 E N 4.765 124.973 120.200 0.013 0.000 2.224 7 E HA 0.642 4.990 4.350 -0.003 0.000 0.265 7 E C -1.787 174.829 176.600 0.025 0.000 0.878 7 E CA -0.561 55.838 56.400 -0.002 0.000 0.759 7 E CB 1.718 31.424 29.700 0.010 0.000 1.164 7 E HN 0.637 nan 8.360 nan 0.000 0.414 8 L N 2.024 123.255 121.223 0.012 0.000 2.342 8 L HA 0.486 4.824 4.340 -0.003 0.000 0.271 8 L C -0.333 176.690 176.870 0.255 0.000 1.008 8 L CA -1.052 53.864 54.840 0.126 0.000 0.818 8 L CB 2.139 44.300 42.059 0.170 0.000 1.296 8 L HN 0.359 nan 8.230 nan 0.000 0.427 9 E N 0.714 121.098 120.200 0.307 0.000 2.166 9 E HA 0.301 4.649 4.350 -0.003 0.000 0.275 9 E C -0.466 176.311 176.600 0.294 0.000 0.941 9 E CA -0.891 55.690 56.400 0.302 0.000 0.784 9 E CB 2.350 32.142 29.700 0.153 0.000 1.115 9 E HN 0.469 nan 8.360 nan 0.000 0.399 10 R N 1.169 121.752 120.500 0.138 0.000 2.585 10 R HA 0.262 4.600 4.340 -0.003 0.000 0.275 10 R C 0.548 176.755 176.300 -0.156 0.000 1.018 10 R CA 0.449 56.325 56.100 -0.373 0.000 1.072 10 R CB 0.186 30.182 30.300 -0.507 0.000 0.953 10 R HN 0.696 nan 8.270 nan 0.000 0.419 11 G N 1.200 109.901 108.800 -0.165 0.000 2.753 11 G HA2 0.419 4.377 3.960 -0.003 0.000 0.285 11 G HA3 0.419 4.377 3.960 -0.003 0.000 0.285 11 G C 0.404 175.233 174.900 -0.118 0.000 1.344 11 G CA -0.049 44.996 45.100 -0.092 0.000 1.050 11 G HN 0.725 nan 8.290 nan 0.000 0.532 12 A N -1.113 121.662 122.820 -0.074 0.000 2.070 12 A HA 0.094 4.412 4.320 -0.003 0.000 0.220 12 A C 1.916 179.453 177.584 -0.078 0.000 1.159 12 A CA 1.580 53.575 52.037 -0.070 0.000 0.656 12 A CB -0.120 18.854 19.000 -0.043 0.000 0.800 12 A HN 0.380 nan 8.150 nan 0.000 0.453 13 K N -0.846 119.508 120.400 -0.077 0.000 2.498 13 K HA 0.462 4.780 4.320 -0.003 0.000 0.207 13 K C 0.749 177.284 176.600 -0.109 0.000 1.033 13 K CA 0.524 56.767 56.287 -0.072 0.000 1.138 13 K CB -0.573 31.905 32.500 -0.037 0.000 0.860 13 K HN 1.514 nan 8.250 nan 0.000 0.490 14 G N 0.583 109.267 108.800 -0.193 0.000 2.527 14 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.227 14 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.227 14 G C 0.346 175.054 174.900 -0.321 0.000 1.291 14 G CA -0.056 44.841 45.100 -0.338 0.000 0.904 14 G HN 0.326 nan 8.290 nan 0.000 0.577 15 F N 1.853 121.783 119.950 -0.033 0.000 2.754 15 F HA 0.397 4.920 4.527 -0.006 0.000 0.297 15 F C 2.237 178.119 175.800 0.137 0.000 1.122 15 F CA 1.259 59.301 58.000 0.069 0.000 1.400 15 F CB 0.534 39.619 39.000 0.142 0.000 1.117 15 F HN 1.752 nan 8.300 nan 0.000 0.587 16 G N 1.067 109.979 108.800 0.187 0.000 2.140 16 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.211 16 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.211 16 G C -0.206 174.852 174.900 0.263 0.000 1.013 16 G CA 0.011 45.212 45.100 0.168 0.000 0.705 16 G HN 0.414 nan 8.290 nan 0.000 0.508 17 F N -0.595 119.431 119.950 0.126 0.000 2.613 17 F HA 0.897 5.421 4.527 -0.005 0.000 0.314 17 F C -0.240 175.618 175.800 0.097 0.000 1.075 17 F CA -1.237 56.823 58.000 0.101 0.000 0.945 17 F CB 1.346 40.403 39.000 0.096 0.000 1.310 17 F HN 0.084 nan 8.300 nan 0.000 0.467 18 S N 1.867 117.695 115.700 0.213 0.000 2.568 18 S HA 0.839 5.307 4.470 -0.003 0.000 0.302 18 S C -1.012 173.761 174.600 0.289 0.000 1.082 18 S CA -0.728 57.550 58.200 0.129 0.000 1.009 18 S CB 1.775 65.042 63.200 0.112 0.000 1.069 18 S HN 0.762 nan 8.310 nan 0.000 0.500 19 L N 0.322 121.686 121.223 0.234 0.000 2.323 19 L HA 0.933 5.271 4.340 -0.003 0.000 0.265 19 L C -0.420 176.650 176.870 0.334 0.000 1.012 19 L CA -1.023 53.991 54.840 0.289 0.000 0.820 19 L CB 1.145 43.364 42.059 0.266 0.000 1.334 19 L HN 0.770 nan 8.230 nan 0.000 0.427 20 R N 0.021 120.716 120.500 0.326 0.000 2.867 20 R HA 1.022 5.360 4.340 -0.003 0.000 0.268 20 R C 0.017 176.538 176.300 0.368 0.000 1.014 20 R CA -0.404 55.873 56.100 0.295 0.000 0.946 20 R CB 1.507 31.902 30.300 0.159 0.000 1.208 20 R HN 1.488 nan 8.270 nan 0.000 0.477 21 G N -0.647 108.342 108.800 0.315 0.000 2.548 21 G HA2 0.333 4.291 3.960 -0.003 0.000 0.208 21 G HA3 0.333 4.291 3.960 -0.003 0.000 0.208 21 G C 0.007 175.191 174.900 0.473 0.000 1.308 21 G CA -0.196 45.131 45.100 0.377 0.000 0.924 21 G HN 1.907 nan 8.290 nan 0.000 0.540 22 G N -2.009 106.976 108.800 0.309 0.000 2.392 22 G HA2 0.456 4.413 3.960 -0.003 0.000 0.677 22 G HA3 0.456 4.413 3.960 -0.003 0.000 0.677 22 G C 0.451 175.389 174.900 0.063 0.000 1.334 22 G CA 0.437 45.647 45.100 0.182 0.000 0.961 22 G HN 1.287 nan 8.290 nan 0.000 0.616 23 R N 0.580 121.072 120.500 -0.013 0.000 2.115 23 R HA -0.057 4.281 4.340 -0.003 0.000 0.226 23 R C 2.454 178.693 176.300 -0.100 0.000 1.100 23 R CA 1.909 57.989 56.100 -0.034 0.000 0.980 23 R CB -0.229 30.052 30.300 -0.032 0.000 0.875 23 R HN 0.790 nan 8.270 nan 0.000 0.445 24 E N -0.543 119.507 120.200 -0.251 0.000 2.418 24 E HA -0.186 4.162 4.350 -0.003 0.000 0.197 24 E C 0.294 176.640 176.600 -0.424 0.000 1.026 24 E CA 1.044 57.213 56.400 -0.385 0.000 0.862 24 E CB -0.271 29.122 29.700 -0.513 0.000 0.799 24 E HN 0.511 nan 8.360 nan 0.000 0.518 25 Y N 0.157 120.474 120.300 0.028 0.000 2.681 25 Y HA 0.239 4.787 4.550 -0.003 0.000 0.267 25 Y C 1.199 177.117 175.900 0.029 0.000 1.166 25 Y CA -0.024 58.087 58.100 0.018 0.000 1.209 25 Y CB -0.499 37.964 38.460 0.005 0.000 1.161 25 Y HN 0.178 nan 8.280 nan 0.000 0.534 26 N N 0.985 119.747 118.700 0.103 0.000 2.708 26 N HA -0.238 4.500 4.740 -0.003 0.000 0.251 26 N C -0.364 175.210 175.510 0.108 0.000 1.017 26 N CA 1.579 54.677 53.050 0.080 0.000 0.742 26 N CB -1.972 36.553 38.487 0.063 0.000 0.943 26 N HN 0.480 nan 8.380 nan 0.000 0.539 27 M N -1.031 118.653 119.600 0.139 0.000 2.593 27 M HA 0.450 4.928 4.480 -0.003 0.000 0.290 27 M C -0.891 175.510 176.300 0.168 0.000 1.244 27 M CA -0.886 54.524 55.300 0.183 0.000 0.857 27 M CB 1.796 34.542 32.600 0.245 0.000 1.738 27 M HN 0.242 nan 8.290 nan 0.000 0.461 28 D N 1.056 121.577 120.400 0.202 0.000 2.414 28 D HA 0.446 5.084 4.640 -0.003 0.000 0.259 28 D C -0.726 175.561 176.300 -0.023 0.000 1.269 28 D CA 0.051 54.063 54.000 0.021 0.000 1.028 28 D CB 0.656 41.383 40.800 -0.122 0.000 1.093 28 D HN 0.357 nan 8.370 nan 0.000 0.545 29 L N 1.011 122.047 121.223 -0.311 0.000 2.305 29 L HA 0.339 4.677 4.340 -0.003 0.000 0.284 29 L C -1.012 175.577 176.870 -0.468 0.000 1.013 29 L CA -0.557 54.172 54.840 -0.184 0.000 0.819 29 L CB 0.500 42.509 42.059 -0.083 0.000 1.227 29 L HN 0.263 nan 8.230 nan 0.000 0.417 30 Y N 1.402 121.748 120.300 0.078 0.000 2.536 30 Y HA 0.418 4.965 4.550 -0.006 0.000 0.347 30 Y C 0.052 176.008 175.900 0.093 0.000 1.000 30 Y CA -1.189 56.946 58.100 0.058 0.000 1.051 30 Y CB 1.815 40.304 38.460 0.049 0.000 1.259 30 Y HN 0.080 nan 8.280 nan 0.000 0.468 31 V N 3.810 123.859 119.914 0.226 0.000 2.485 31 V HA -0.075 4.043 4.120 -0.003 0.000 0.287 31 V C 0.496 176.710 176.094 0.199 0.000 1.022 31 V CA 0.276 62.697 62.300 0.202 0.000 1.067 31 V CB 0.514 32.400 31.823 0.104 0.000 0.967 31 V HN 0.754 nan 8.190 nan 0.000 0.479 32 L N 5.654 126.998 121.223 0.202 0.000 2.269 32 L HA 0.405 4.743 4.340 -0.003 0.000 0.200 32 L C 1.039 177.981 176.870 0.120 0.000 1.069 32 L CA 1.328 56.254 54.840 0.143 0.000 0.804 32 L CB 0.077 42.218 42.059 0.136 0.000 0.987 32 L HN 0.588 nan 8.230 nan 0.000 0.468 33 R N -0.716 119.874 120.500 0.150 0.000 2.771 33 R HA 0.651 4.989 4.340 -0.003 0.000 0.274 33 R C -1.648 174.755 176.300 0.171 0.000 0.987 33 R CA -0.737 55.439 56.100 0.127 0.000 0.908 33 R CB 1.948 32.307 30.300 0.098 0.000 1.213 33 R HN -0.000 nan 8.270 nan 0.000 0.468 34 L N 1.773 123.077 121.223 0.135 0.000 2.349 34 L HA 0.549 4.887 4.340 -0.003 0.000 0.278 34 L C -0.127 176.810 176.870 0.111 0.000 0.996 34 L CA -0.891 54.039 54.840 0.151 0.000 0.825 34 L CB 2.011 44.141 42.059 0.119 0.000 1.243 34 L HN 0.701 nan 8.230 nan 0.000 0.412 35 A N 2.801 125.691 122.820 0.116 0.000 2.450 35 A HA 0.169 4.487 4.320 -0.003 0.000 0.255 35 A C 0.247 177.872 177.584 0.069 0.000 1.096 35 A CA -0.199 51.885 52.037 0.078 0.000 0.778 35 A CB 0.259 19.299 19.000 0.067 0.000 1.031 35 A HN 0.782 nan 8.150 nan 0.000 0.494 36 E N 1.875 122.105 120.200 0.050 0.000 2.465 36 E HA 0.312 4.659 4.350 -0.003 0.000 0.260 36 E C 0.997 177.621 176.600 0.039 0.000 0.980 36 E CA 1.332 57.757 56.400 0.041 0.000 0.927 36 E CB 0.001 29.719 29.700 0.030 0.000 0.934 36 E HN 1.147 nan 8.360 nan 0.000 0.459 37 D N 1.310 121.733 120.400 0.039 0.000 2.911 37 D HA -0.153 4.485 4.640 -0.003 0.000 0.199 37 D C 0.346 176.674 176.300 0.047 0.000 1.041 37 D CA 1.040 55.062 54.000 0.037 0.000 1.013 37 D CB -1.866 38.950 40.800 0.027 0.000 1.093 37 D HN 0.765 nan 8.370 nan 0.000 0.431 38 G N -0.835 108.003 108.800 0.063 0.000 2.522 38 G HA2 0.600 4.558 3.960 -0.003 0.000 0.304 38 G HA3 0.600 4.558 3.960 -0.003 0.000 0.304 38 G C -1.054 173.910 174.900 0.105 0.000 1.210 38 G CA 0.015 45.164 45.100 0.081 0.000 0.960 38 G HN 0.240 nan 8.290 nan 0.000 0.497 39 P HA -0.101 nan 4.420 nan 0.000 0.215 39 P C 2.063 179.464 177.300 0.169 0.000 1.153 39 P CA 2.085 65.281 63.100 0.159 0.000 0.853 39 P CB 0.164 31.999 31.700 0.225 0.000 0.788 40 A N 0.060 123.013 122.820 0.222 0.000 1.858 40 A HA -0.259 4.059 4.320 -0.003 0.000 0.216 40 A C 2.384 180.034 177.584 0.111 0.000 1.190 40 A CA 1.957 54.107 52.037 0.187 0.000 0.617 40 A CB -1.455 17.719 19.000 0.290 0.000 0.827 40 A HN 0.205 nan 8.150 nan 0.000 0.443 41 E N -0.509 119.757 120.200 0.110 0.000 2.077 41 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 41 E C 2.243 178.875 176.600 0.053 0.000 0.989 41 E CA 1.087 57.529 56.400 0.070 0.000 0.800 41 E CB -0.112 29.628 29.700 0.067 0.000 0.746 41 E HN 0.534 nan 8.360 nan 0.000 0.452 42 R N 0.289 120.825 120.500 0.061 0.000 2.139 42 R HA -0.146 4.192 4.340 -0.003 0.000 0.243 42 R C 2.626 178.951 176.300 0.042 0.000 1.145 42 R CA 1.567 57.696 56.100 0.049 0.000 0.976 42 R CB -0.298 30.036 30.300 0.056 0.000 0.866 42 R HN 0.241 nan 8.270 nan 0.000 0.449 43 S N -0.769 114.961 115.700 0.050 0.000 2.442 43 S HA -0.072 4.396 4.470 -0.003 0.000 0.236 43 S C 1.709 176.316 174.600 0.012 0.000 1.007 43 S CA 1.007 59.230 58.200 0.039 0.000 0.965 43 S CB -0.273 62.957 63.200 0.050 0.000 0.773 43 S HN 0.555 nan 8.310 nan 0.000 0.504 44 G N 1.136 109.938 108.800 0.003 0.000 2.205 44 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.269 44 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.269 44 G C 0.814 175.674 174.900 -0.067 0.000 0.977 44 G CA 0.948 46.034 45.100 -0.023 0.000 0.652 44 G HN 0.618 nan 8.290 nan 0.000 0.539 45 K N -1.087 119.268 120.400 -0.076 0.000 2.370 45 K HA 0.406 4.724 4.320 -0.003 0.000 0.194 45 K C 1.199 177.620 176.600 -0.298 0.000 1.070 45 K CA 0.183 56.349 56.287 -0.202 0.000 0.998 45 K CB 0.334 32.766 32.500 -0.113 0.000 0.911 45 K HN 0.427 nan 8.250 nan 0.000 0.533 46 M N 1.714 121.261 119.600 -0.089 0.000 2.423 46 M HA 0.319 4.797 4.480 -0.003 0.000 0.335 46 M C -0.349 175.942 176.300 -0.016 0.000 1.177 46 M CA -0.506 54.796 55.300 0.002 0.000 1.038 46 M CB 1.574 34.188 32.600 0.023 0.000 1.641 46 M HN -0.046 nan 8.290 nan 0.000 0.455 47 R N 1.825 122.336 120.500 0.018 0.000 2.836 47 R HA 0.675 5.013 4.340 -0.003 0.000 0.269 47 R C -1.179 175.153 176.300 0.052 0.000 1.010 47 R CA -0.994 55.120 56.100 0.023 0.000 0.930 47 R CB 1.123 31.422 30.300 -0.001 0.000 1.218 47 R HN 0.614 nan 8.270 nan 0.000 0.473 48 I N 1.452 122.052 120.570 0.051 0.000 2.683 48 I HA 0.043 4.211 4.170 -0.003 0.000 0.286 48 I C 1.242 177.395 176.117 0.059 0.000 1.175 48 I CA 1.891 63.229 61.300 0.063 0.000 1.429 48 I CB 0.570 38.599 38.000 0.049 0.000 1.371 48 I HN 1.113 nan 8.210 nan 0.000 0.569 49 G N 4.009 112.861 108.800 0.087 0.000 2.234 49 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.235 49 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.235 49 G C 0.038 175.052 174.900 0.190 0.000 0.997 49 G CA -0.425 44.733 45.100 0.097 0.000 0.623 49 G HN 0.580 nan 8.290 nan 0.000 0.514 50 D N 1.396 121.887 120.400 0.151 0.000 2.455 50 D HA 0.393 5.031 4.640 -0.003 0.000 0.241 50 D C 0.499 176.860 176.300 0.101 0.000 1.138 50 D CA 0.313 54.390 54.000 0.130 0.000 0.877 50 D CB 0.940 41.826 40.800 0.143 0.000 1.187 50 D HN 0.516 nan 8.370 nan 0.000 0.451 51 E N 1.665 121.855 120.200 -0.016 0.000 2.227 51 E HA 0.263 4.611 4.350 -0.003 0.000 0.282 51 E C -0.391 176.039 176.600 -0.284 0.000 1.015 51 E CA -0.623 55.614 56.400 -0.270 0.000 0.823 51 E CB 0.774 30.285 29.700 -0.315 0.000 1.081 51 E HN 0.350 nan 8.360 nan 0.000 0.396 52 I N 6.393 126.781 120.570 -0.305 0.000 2.301 52 I HA 0.041 4.209 4.170 -0.003 0.000 0.292 52 I C 0.995 176.950 176.117 -0.269 0.000 1.046 52 I CA -0.112 61.035 61.300 -0.254 0.000 1.282 52 I CB 0.749 38.654 38.000 -0.160 0.000 1.409 52 I HN 0.582 nan 8.210 nan 0.000 0.484 53 L N 4.860 125.881 121.223 -0.336 0.000 2.416 53 L HA 0.303 4.641 4.340 -0.003 0.000 0.216 53 L C 0.732 177.511 176.870 -0.151 0.000 1.098 53 L CA 0.586 55.225 54.840 -0.336 0.000 0.840 53 L CB 0.080 41.718 42.059 -0.702 0.000 0.981 53 L HN 0.632 nan 8.230 nan 0.000 0.462 54 E N 0.185 120.341 120.200 -0.073 0.000 2.363 54 E HA 0.465 4.813 4.350 -0.003 0.000 0.281 54 E C -1.558 175.041 176.600 -0.001 0.000 0.953 54 E CA -0.474 55.943 56.400 0.028 0.000 0.778 54 E CB 2.555 32.368 29.700 0.189 0.000 1.220 54 E HN -0.035 nan 8.360 nan 0.000 0.431 55 I N 3.534 124.099 120.570 -0.007 0.000 2.436 55 I HA 0.286 4.454 4.170 -0.003 0.000 0.289 55 I C -0.349 175.761 176.117 -0.012 0.000 1.010 55 I CA -0.772 60.519 61.300 -0.015 0.000 1.098 55 I CB 1.629 39.623 38.000 -0.009 0.000 1.266 55 I HN 0.563 nan 8.210 nan 0.000 0.434 56 N N 5.249 123.936 118.700 -0.022 0.000 2.707 56 N HA -0.220 4.518 4.740 -0.003 0.000 0.253 56 N C 0.930 176.432 175.510 -0.012 0.000 0.998 56 N CA 1.360 54.399 53.050 -0.019 0.000 0.751 56 N CB -0.839 37.641 38.487 -0.012 0.000 0.920 56 N HN 1.186 nan 8.380 nan 0.000 0.539 57 G N -0.929 107.864 108.800 -0.012 0.000 2.225 57 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.254 57 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.254 57 G C -0.129 174.768 174.900 -0.006 0.000 0.988 57 G CA 0.618 45.709 45.100 -0.014 0.000 0.625 57 G HN 0.646 nan 8.290 nan 0.000 0.527 58 E N 1.091 121.290 120.200 -0.002 0.000 2.174 58 E HA 0.538 4.886 4.350 -0.003 0.000 0.282 58 E C 0.480 177.082 176.600 0.003 0.000 0.992 58 E CA -0.058 56.340 56.400 -0.002 0.000 0.803 58 E CB 0.756 30.453 29.700 -0.005 0.000 1.090 58 E HN 0.105 nan 8.360 nan 0.000 0.396 59 T N 2.019 116.575 114.554 0.004 0.000 2.932 59 T HA -0.002 4.346 4.350 -0.003 0.000 0.312 59 T C 1.135 175.825 174.700 -0.017 0.000 1.071 59 T CA 0.355 62.456 62.100 0.001 0.000 1.128 59 T CB 0.612 69.481 68.868 0.001 0.000 0.984 59 T HN 0.649 nan 8.240 nan 0.000 0.549 60 T N 0.061 114.594 114.554 -0.035 0.000 3.086 60 T HA 0.331 4.679 4.350 -0.003 0.000 0.250 60 T C 0.801 175.475 174.700 -0.043 0.000 1.074 60 T CA 0.058 62.131 62.100 -0.045 0.000 0.988 60 T CB -0.304 68.520 68.868 -0.073 0.000 0.988 60 T HN 0.792 nan 8.240 nan 0.000 0.530 61 K N 2.099 122.477 120.400 -0.037 0.000 2.436 61 K HA 0.254 4.572 4.320 -0.003 0.000 0.282 61 K C 0.801 177.388 176.600 -0.020 0.000 1.044 61 K CA -0.017 56.252 56.287 -0.030 0.000 1.028 61 K CB -1.036 31.450 32.500 -0.023 0.000 0.919 61 K HN 0.385 nan 8.250 nan 0.000 0.474 62 N N -0.457 118.233 118.700 -0.017 0.000 2.741 62 N HA -0.171 4.567 4.740 -0.003 0.000 0.251 62 N C 0.106 175.606 175.510 -0.015 0.000 1.112 62 N CA 1.344 54.387 53.050 -0.013 0.000 0.750 62 N CB -1.470 37.010 38.487 -0.011 0.000 1.119 62 N HN 0.896 nan 8.380 nan 0.000 0.561 63 M N 1.087 120.677 119.600 -0.017 0.000 2.219 63 M HA 0.065 4.543 4.480 -0.003 0.000 0.353 63 M C 0.410 176.705 176.300 -0.008 0.000 1.304 63 M CA 0.197 55.488 55.300 -0.015 0.000 1.115 63 M CB 0.543 33.132 32.600 -0.019 0.000 1.664 63 M HN -0.070 nan 8.290 nan 0.000 0.459 64 K N 2.383 122.774 120.400 -0.015 0.000 2.319 64 K HA -0.055 4.263 4.320 -0.003 0.000 0.265 64 K C 0.691 177.312 176.600 0.036 0.000 1.000 64 K CA -0.042 56.236 56.287 -0.016 0.000 0.943 64 K CB 0.533 33.014 32.500 -0.032 0.000 0.950 64 K HN 0.705 nan 8.250 nan 0.000 0.485 65 H N 1.566 120.622 119.070 -0.023 0.000 2.289 65 H HA -0.194 4.359 4.556 -0.005 0.000 0.296 65 H C 1.997 177.353 175.328 0.047 0.000 1.091 65 H CA 2.758 58.843 56.048 0.061 0.000 1.274 65 H CB 0.031 29.900 29.762 0.178 0.000 1.364 65 H HN 0.727 nan 8.280 nan 0.000 0.490 66 S N -0.338 115.440 115.700 0.129 0.000 2.387 66 S HA -0.254 4.214 4.470 -0.003 0.000 0.230 66 S C 2.259 176.859 174.600 0.001 0.000 1.035 66 S CA 1.445 59.686 58.200 0.069 0.000 1.014 66 S CB -0.296 62.942 63.200 0.063 0.000 0.836 66 S HN 0.399 nan 8.310 nan 0.000 0.466 67 R N 2.319 122.814 120.500 -0.009 0.000 2.062 67 R HA 0.302 4.640 4.340 -0.003 0.000 0.226 67 R C 2.434 178.716 176.300 -0.031 0.000 1.125 67 R CA 1.581 57.672 56.100 -0.016 0.000 0.966 67 R CB -1.451 28.842 30.300 -0.012 0.000 0.861 67 R HN 0.418 nan 8.270 nan 0.000 0.433 68 A N 1.185 123.973 122.820 -0.053 0.000 1.883 68 A HA -0.136 4.181 4.320 -0.003 0.000 0.217 68 A C 2.046 179.584 177.584 -0.077 0.000 1.186 68 A CA 1.711 53.710 52.037 -0.064 0.000 0.624 68 A CB -0.652 18.299 19.000 -0.082 0.000 0.822 68 A HN 0.297 nan 8.150 nan 0.000 0.444 69 I N 0.290 120.776 120.570 -0.140 0.000 2.127 69 I HA -0.232 3.936 4.170 -0.003 0.000 0.241 69 I C 2.479 178.576 176.117 -0.035 0.000 1.075 69 I CA 1.737 62.973 61.300 -0.106 0.000 1.334 69 I CB -1.436 36.492 38.000 -0.121 0.000 1.040 69 I HN 0.549 nan 8.210 nan 0.000 0.405 70 E N 0.968 121.155 120.200 -0.021 0.000 2.058 70 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 70 E C 2.437 179.043 176.600 0.011 0.000 0.997 70 E CA 1.381 57.781 56.400 -0.000 0.000 0.801 70 E CB -0.132 29.569 29.700 0.001 0.000 0.746 70 E HN 0.443 nan 8.360 nan 0.000 0.450 71 L N 0.441 121.667 121.223 0.006 0.000 2.012 71 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 71 L C 2.660 179.553 176.870 0.038 0.000 1.073 71 L CA 1.134 55.983 54.840 0.016 0.000 0.748 71 L CB -0.351 41.711 42.059 0.005 0.000 0.891 71 L HN 0.205 nan 8.230 nan 0.000 0.431 72 I N -0.897 119.699 120.570 0.043 0.000 2.142 72 I HA -0.307 3.861 4.170 -0.003 0.000 0.240 72 I C 2.836 179.069 176.117 0.192 0.000 1.078 72 I CA 1.125 62.483 61.300 0.098 0.000 1.343 72 I CB -0.437 37.607 38.000 0.074 0.000 1.046 72 I HN 0.013 nan 8.210 nan 0.000 0.405 73 K N 0.363 120.828 120.400 0.110 0.000 2.032 73 K HA -0.124 4.194 4.320 -0.003 0.000 0.209 73 K C 1.595 178.238 176.600 0.072 0.000 1.048 73 K CA 1.544 57.878 56.287 0.078 0.000 0.927 73 K CB -0.809 31.705 32.500 0.023 0.000 0.712 73 K HN 0.385 nan 8.250 nan 0.000 0.441 74 N N -0.093 118.642 118.700 0.058 0.000 2.449 74 N HA 0.058 4.796 4.740 -0.003 0.000 0.191 74 N C 1.255 176.801 175.510 0.060 0.000 1.161 74 N CA 0.623 53.701 53.050 0.046 0.000 0.863 74 N CB 0.008 38.512 38.487 0.029 0.000 0.980 74 N HN 0.441 nan 8.380 nan 0.000 0.458 75 G N -0.746 108.111 108.800 0.096 0.000 2.920 75 G HA2 0.374 4.332 3.960 -0.003 0.000 0.208 75 G HA3 0.374 4.332 3.960 -0.003 0.000 0.208 75 G C 0.880 175.847 174.900 0.112 0.000 1.159 75 G CA 0.339 45.496 45.100 0.095 0.000 0.784 75 G HN 0.505 nan 8.290 nan 0.000 0.535 76 G N -0.644 108.225 108.800 0.116 0.000 2.484 76 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.225 76 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.225 76 G C 0.779 175.765 174.900 0.143 0.000 1.250 76 G CA 0.596 45.753 45.100 0.096 0.000 0.926 76 G HN 0.589 nan 8.290 nan 0.000 0.581 77 R N 0.943 121.513 120.500 0.117 0.000 2.148 77 R HA 0.112 4.450 4.340 -0.003 0.000 0.227 77 R C 1.550 178.004 176.300 0.257 0.000 1.103 77 R CA 2.518 58.693 56.100 0.125 0.000 0.983 77 R CB -0.888 29.461 30.300 0.082 0.000 0.874 77 R HN 1.016 nan 8.270 nan 0.000 0.451 78 R N -2.002 118.659 120.500 0.268 0.000 2.930 78 R HA 0.744 5.082 4.340 -0.003 0.000 0.257 78 R C -1.195 175.168 176.300 0.105 0.000 1.107 78 R CA -0.752 55.524 56.100 0.293 0.000 0.999 78 R CB 1.567 31.951 30.300 0.140 0.000 1.209 78 R HN 0.047 nan 8.270 nan 0.000 0.486 79 V N 0.643 120.384 119.914 -0.289 0.000 2.735 79 V HA 0.558 4.676 4.120 -0.003 0.000 0.310 79 V C -1.130 174.837 176.094 -0.211 0.000 1.061 79 V CA -0.965 61.093 62.300 -0.404 0.000 0.913 79 V CB 2.066 33.351 31.823 -0.896 0.000 1.005 79 V HN 0.729 nan 8.190 nan 0.000 0.428 80 R N 5.961 126.386 120.500 -0.124 0.000 2.393 80 R HA 0.758 5.096 4.340 -0.003 0.000 0.315 80 R C -1.362 174.894 176.300 -0.072 0.000 0.952 80 R CA -0.385 55.669 56.100 -0.077 0.000 0.842 80 R CB 1.677 31.950 30.300 -0.046 0.000 1.163 80 R HN 0.620 nan 8.270 nan 0.000 0.450 81 L N 3.318 124.496 121.223 -0.076 0.000 2.381 81 L HA 0.566 4.904 4.340 -0.003 0.000 0.268 81 L C -0.976 175.877 176.870 -0.029 0.000 0.997 81 L CA -0.861 53.929 54.840 -0.084 0.000 0.818 81 L CB 2.080 44.029 42.059 -0.184 0.000 1.310 81 L HN 0.556 nan 8.230 nan 0.000 0.416 82 F N 3.442 123.268 119.950 -0.206 0.000 2.467 82 F HA 0.734 5.259 4.527 -0.004 0.000 0.336 82 F C -1.338 174.293 175.800 -0.282 0.000 1.123 82 F CA -0.704 57.162 58.000 -0.224 0.000 0.964 82 F CB 1.203 40.115 39.000 -0.148 0.000 1.136 82 F HN 0.265 nan 8.300 nan 0.000 0.447 83 L N 5.339 126.275 121.223 -0.478 0.000 2.303 83 L HA 0.587 4.925 4.340 -0.003 0.000 0.256 83 L C -1.058 175.537 176.870 -0.457 0.000 1.034 83 L CA -0.915 53.550 54.840 -0.624 0.000 0.832 83 L CB 2.106 43.698 42.059 -0.778 0.000 1.403 83 L HN 0.449 nan 8.230 nan 0.000 0.419 84 K N 0.781 121.021 120.400 -0.267 0.000 2.471 84 K HA 0.435 4.753 4.320 -0.003 0.000 0.252 84 K C 0.014 176.578 176.600 -0.061 0.000 0.938 84 K CA -0.499 55.679 56.287 -0.181 0.000 0.796 84 K CB 2.033 34.424 32.500 -0.182 0.000 1.161 84 K HN 0.551 nan 8.250 nan 0.000 0.425 85 R N 1.037 121.521 120.500 -0.026 0.000 2.236 85 R HA 0.034 4.372 4.340 -0.003 0.000 0.208 85 R C 0.687 176.981 176.300 -0.009 0.000 1.036 85 R CA 0.827 56.946 56.100 0.033 0.000 1.001 85 R CB 0.126 30.441 30.300 0.024 0.000 0.896 85 R HN 0.986 nan 8.270 nan 0.000 0.464 86 G N 2.424 111.188 108.800 -0.059 0.000 2.256 86 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.272 86 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.272 86 G C -0.534 174.343 174.900 -0.038 0.000 1.076 86 G CA 0.395 45.476 45.100 -0.033 0.000 0.882 86 G HN 0.501 nan 8.290 nan 0.000 0.497 87 E N -0.431 119.730 120.200 -0.065 0.000 2.266 87 E HA 0.766 5.114 4.350 -0.003 0.000 0.268 87 E C -0.857 175.705 176.600 -0.064 0.000 0.879 87 E CA -0.976 55.392 56.400 -0.052 0.000 0.762 87 E CB 2.249 31.921 29.700 -0.046 0.000 1.199 87 E HN 0.069 nan 8.360 nan 0.000 0.422 88 T N 1.059 115.588 114.554 -0.043 0.000 2.916 88 T HA 0.316 4.664 4.350 -0.003 0.000 0.298 88 T C -0.735 173.952 174.700 -0.022 0.000 1.031 88 T CA -0.781 61.298 62.100 -0.035 0.000 0.993 88 T CB 1.706 70.559 68.868 -0.025 0.000 1.045 88 T HN 0.369 nan 8.240 nan 0.000 0.454 89 S N 2.310 118.000 115.700 -0.016 0.000 2.452 89 S HA 0.606 5.074 4.470 -0.003 0.000 0.284 89 S C 0.530 175.128 174.600 -0.004 0.000 1.171 89 S CA -0.765 57.430 58.200 -0.009 0.000 1.064 89 S CB 0.631 63.828 63.200 -0.006 0.000 0.967 89 S HN 0.666 nan 8.310 nan 0.000 0.484 90 V N 0.000 119.912 119.914 -0.003 0.000 2.409 90 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 90 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 90 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556