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 1hia_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGRECEKN SHPWQVAIYH YXSSFQcGGV LVNPKWVLTA AHcKNDNYEV DATA SEQUENCE WLXGRHNLFE NENTAQFFGV TADFPHPGFS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.006 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 38.001 38.000 0.001 0.000 1.214 17 I N 4.196 124.772 120.570 0.011 0.000 2.474 17 I HA 0.338 4.511 4.170 0.004 0.000 0.287 17 I C 1.551 177.674 176.117 0.010 0.000 1.048 17 I CA 0.382 61.688 61.300 0.010 0.000 1.383 17 I CB 0.782 38.789 38.000 0.012 0.000 1.412 17 I HN 0.915 nan 8.210 nan 0.000 0.531 18 G N 4.290 113.095 108.800 0.008 0.000 2.187 18 G HA2 -0.201 3.761 3.960 0.004 0.000 0.261 18 G HA3 -0.201 3.761 3.960 0.004 0.000 0.261 18 G C 0.581 175.487 174.900 0.011 0.000 1.000 18 G CA 0.425 45.530 45.100 0.009 0.000 0.718 18 G HN 1.063 nan 8.290 nan 0.000 0.519 19 G N -0.718 108.087 108.800 0.009 0.000 2.702 19 G HA2 0.899 4.861 3.960 0.004 0.000 0.254 19 G HA3 0.899 4.861 3.960 0.004 0.000 0.254 19 G C -0.011 174.894 174.900 0.009 0.000 1.380 19 G CA -0.223 44.884 45.100 0.011 0.000 1.042 19 G HN 1.214 nan 8.290 nan 0.000 0.557 20 R N -1.039 119.467 120.500 0.011 0.000 2.734 20 R HA 0.434 4.777 4.340 0.004 0.000 0.271 20 R C -0.872 175.435 176.300 0.012 0.000 1.021 20 R CA -0.756 55.351 56.100 0.012 0.000 0.893 20 R CB 1.150 31.463 30.300 0.021 0.000 1.244 20 R HN 0.524 nan 8.270 nan 0.000 0.464 21 E N 1.330 121.539 120.200 0.016 0.000 2.608 21 E HA -0.032 4.321 4.350 0.004 0.000 0.259 21 E C -0.551 176.093 176.600 0.073 0.000 0.951 21 E CA -0.066 56.350 56.400 0.027 0.000 0.945 21 E CB 0.429 30.176 29.700 0.078 0.000 0.916 21 E HN 0.489 nan 8.360 nan 0.000 0.477 22 C N 4.272 123.621 119.300 0.082 0.000 2.595 22 C HA 0.171 4.633 4.460 0.004 0.000 0.384 22 C C 0.419 175.564 174.990 0.260 0.000 1.289 22 C CA -0.636 58.474 59.018 0.153 0.000 2.372 22 C CB 0.262 28.082 27.740 0.134 0.000 2.593 22 C HN 0.768 nan 8.230 nan 0.000 0.639 23 E N 0.630 120.939 120.200 0.183 0.000 2.414 23 E HA 0.021 4.374 4.350 0.004 0.000 0.263 23 E C 0.747 177.418 176.600 0.119 0.000 1.000 23 E CA 0.178 56.643 56.400 0.108 0.000 0.914 23 E CB 0.444 30.181 29.700 0.061 0.000 0.948 23 E HN 0.371 nan 8.360 nan 0.000 0.444 24 K N 1.911 122.274 120.400 -0.062 0.000 2.218 24 K HA -0.155 4.168 4.320 0.004 0.000 0.205 24 K C 0.887 177.357 176.600 -0.215 0.000 1.046 24 K CA 1.269 57.414 56.287 -0.237 0.000 0.933 24 K CB -0.150 32.127 32.500 -0.372 0.000 0.728 24 K HN 0.483 nan 8.250 nan 0.000 0.454 25 N N -1.089 117.504 118.700 -0.178 0.000 2.273 25 N HA 0.014 4.756 4.740 0.004 0.000 0.231 25 N C -0.048 175.325 175.510 -0.228 0.000 1.134 25 N CA 0.276 53.191 53.050 -0.225 0.000 0.856 25 N CB 0.469 38.879 38.487 -0.128 0.000 1.068 25 N HN 0.039 nan 8.380 nan 0.000 0.510 26 S N -0.665 114.907 115.700 -0.214 0.000 2.578 26 S HA 0.077 4.549 4.470 0.004 0.000 0.231 26 S C 0.086 174.538 174.600 -0.247 0.000 0.994 26 S CA -0.379 57.761 58.200 -0.100 0.000 0.956 26 S CB -0.834 62.411 63.200 0.076 0.000 0.870 26 S HN 0.604 nan 8.310 nan 0.000 0.494 27 H N -1.238 117.501 119.070 -0.551 0.000 2.779 27 H HA 0.471 5.029 4.556 0.004 0.000 0.230 27 H C -2.304 172.313 175.328 -1.185 0.000 1.365 27 H CA -1.293 53.960 56.048 -1.325 0.000 1.086 27 H CB -0.132 29.217 29.762 -0.689 0.000 2.038 27 H HN 0.099 nan 8.280 nan 0.000 0.558 28 P HA -0.148 nan 4.420 nan 0.000 0.225 28 P C 0.787 177.869 177.300 -0.363 0.000 1.148 28 P CA 0.957 63.701 63.100 -0.593 0.000 0.779 28 P CB -0.009 31.471 31.700 -0.366 0.000 0.780 29 W N 0.174 121.512 121.300 0.063 0.000 2.770 29 W HA 0.183 4.845 4.660 0.003 0.000 0.256 29 W C 0.744 177.318 176.519 0.091 0.000 1.291 29 W CA -0.521 56.862 57.345 0.064 0.000 1.396 29 W CB -1.439 28.049 29.460 0.046 0.000 1.114 29 W HN 0.042 nan 8.180 nan 0.000 0.637 30 Q N 2.398 122.336 119.800 0.230 0.000 2.289 30 Q HA 0.262 4.604 4.340 0.004 0.000 0.273 30 Q C -0.609 175.522 176.000 0.218 0.000 1.029 30 Q CA 0.326 56.307 55.803 0.297 0.000 0.896 30 Q CB 1.179 30.044 28.738 0.213 0.000 1.182 30 Q HN -0.077 nan 8.270 nan 0.000 0.385 31 V N 3.013 123.057 119.914 0.218 0.000 2.732 31 V HA 0.819 4.941 4.120 0.004 0.000 0.310 31 V C -0.429 175.815 176.094 0.251 0.000 1.053 31 V CA -0.565 61.860 62.300 0.207 0.000 0.957 31 V CB 1.674 33.579 31.823 0.137 0.000 1.018 31 V HN 0.898 nan 8.190 nan 0.000 0.452 32 A N 4.835 127.864 122.820 0.349 0.000 2.287 32 A HA 0.842 5.165 4.320 0.004 0.000 0.317 32 A C -0.797 177.020 177.584 0.388 0.000 1.220 32 A CA -0.406 51.923 52.037 0.488 0.000 0.835 32 A CB 0.422 19.829 19.000 0.679 0.000 1.180 32 A HN 0.737 nan 8.150 nan 0.000 0.500 33 I N 3.080 123.670 120.570 0.034 0.000 2.382 33 I HA 0.319 4.491 4.170 0.004 0.000 0.285 33 I C -1.184 174.857 176.117 -0.126 0.000 1.007 33 I CA -0.363 60.945 61.300 0.012 0.000 1.142 33 I CB 1.023 38.962 38.000 -0.101 0.000 1.289 33 I HN 0.618 nan 8.210 nan 0.000 0.453 34 Y N 4.227 124.595 120.300 0.113 0.000 2.419 34 Y HA 0.353 4.905 4.550 0.003 0.000 0.328 34 Y C 0.350 176.346 175.900 0.159 0.000 1.162 34 Y CA -0.580 57.618 58.100 0.163 0.000 1.174 34 Y CB 1.117 39.765 38.460 0.313 0.000 1.228 34 Y HN 0.430 nan 8.280 nan 0.000 0.473 35 H N 4.331 123.513 119.070 0.186 0.000 2.786 35 H HA 0.232 4.790 4.556 0.003 0.000 0.284 35 H C -1.035 174.395 175.328 0.169 0.000 1.104 35 H CA -0.642 55.425 56.048 0.032 0.000 1.339 35 H CB -0.031 29.720 29.762 -0.018 0.000 1.427 35 H HN 0.742 nan 8.280 nan 0.000 0.497 39 S N 1.303 117.256 115.700 0.422 0.000 2.489 39 S HA 0.689 5.162 4.470 0.004 0.000 0.291 39 S C -0.588 174.162 174.600 0.250 0.000 1.151 39 S CA -0.565 57.844 58.200 0.349 0.000 1.082 39 S CB 0.445 63.797 63.200 0.252 0.000 1.019 39 S HN 0.465 nan 8.310 nan 0.000 0.492 40 F N 3.922 123.782 119.950 -0.151 0.000 2.429 40 F HA 0.339 4.868 4.527 0.004 0.000 0.348 40 F C 0.999 176.681 175.800 -0.196 0.000 1.109 40 F CA 0.320 57.959 58.000 -0.602 0.000 1.232 40 F CB 1.112 39.749 39.000 -0.606 0.000 1.157 40 F HN 0.851 nan 8.300 nan 0.000 0.564 41 Q N 2.939 122.238 119.800 -0.834 0.000 2.577 41 Q HA 0.309 4.652 4.340 0.004 0.000 0.242 41 Q C -0.825 174.834 176.000 -0.568 0.000 0.818 41 Q CA 0.264 55.794 55.803 -0.454 0.000 0.962 41 Q CB 0.754 29.374 28.738 -0.197 0.000 1.272 41 Q HN 0.759 nan 8.270 nan 0.000 0.593 42 c N -1.072 117.027 118.600 -0.835 0.000 3.323 42 c HA 0.860 5.432 4.570 0.004 0.000 0.324 42 c C 0.351 174.168 174.090 -0.455 0.000 1.428 42 c CA -0.592 55.443 56.329 -0.489 0.000 1.368 42 c CB 1.221 43.575 42.510 -0.260 0.000 1.731 42 c HN 0.596 nan 8.230 nan 0.000 0.455 43 G N -0.708 108.026 108.800 -0.109 0.000 2.753 43 G HA2 0.833 4.795 3.960 0.004 0.000 0.285 43 G HA3 0.833 4.795 3.960 0.004 0.000 0.285 43 G C -0.393 174.507 174.900 0.000 0.000 1.344 43 G CA 0.092 45.224 45.100 0.052 0.000 1.050 43 G HN 1.451 nan 8.290 nan 0.000 0.532 44 G N -2.754 106.082 108.800 0.060 0.000 2.488 44 G HA2 0.563 4.526 3.960 0.004 0.000 0.301 44 G HA3 0.563 4.526 3.960 0.004 0.000 0.301 44 G C -2.110 172.850 174.900 0.100 0.000 1.339 44 G CA -0.253 44.865 45.100 0.031 0.000 0.803 44 G HN 1.155 nan 8.290 nan 0.000 0.482 45 V N 0.173 120.136 119.914 0.081 0.000 2.808 45 V HA 0.480 4.603 4.120 0.004 0.000 0.308 45 V C -0.689 175.468 176.094 0.106 0.000 1.099 45 V CA -0.700 61.681 62.300 0.134 0.000 0.920 45 V CB 1.818 33.681 31.823 0.067 0.000 1.014 45 V HN 0.807 nan 8.190 nan 0.000 0.425 46 L N 5.574 126.888 121.223 0.153 0.000 2.407 46 L HA 0.277 4.619 4.340 0.004 0.000 0.282 46 L C 1.034 177.959 176.870 0.092 0.000 1.110 46 L CA 0.655 55.560 54.840 0.108 0.000 0.863 46 L CB 1.277 43.407 42.059 0.119 0.000 1.207 46 L HN 0.691 nan 8.230 nan 0.000 0.454 47 V N 2.148 122.100 119.914 0.064 0.000 3.174 47 V HA 0.319 4.442 4.120 0.004 0.000 0.254 47 V C 0.563 176.671 176.094 0.022 0.000 1.120 47 V CA 0.808 63.121 62.300 0.021 0.000 1.114 47 V CB -0.492 31.317 31.823 -0.023 0.000 0.756 47 V HN 0.883 nan 8.190 nan 0.000 0.467 48 N N -1.366 117.376 118.700 0.070 0.000 2.591 48 N HA 0.478 5.220 4.740 0.004 0.000 0.263 48 N C -2.653 172.905 175.510 0.080 0.000 1.308 48 N CA -1.233 51.864 53.050 0.079 0.000 0.837 48 N CB 2.046 40.601 38.487 0.114 0.000 1.548 48 N HN -0.268 nan 8.380 nan 0.000 0.493 49 P HA -0.162 nan 4.420 nan 0.000 0.218 49 P C -0.473 176.783 177.300 -0.074 0.000 1.146 49 P CA 1.759 64.857 63.100 -0.003 0.000 0.820 49 P CB 0.084 31.791 31.700 0.012 0.000 0.778 50 K N -3.532 116.863 120.400 -0.008 0.000 2.792 50 K HA 0.231 4.553 4.320 0.004 0.000 0.207 50 K C -1.067 175.409 176.600 -0.207 0.000 1.103 50 K CA -0.529 55.658 56.287 -0.167 0.000 1.048 50 K CB -0.125 32.264 32.500 -0.186 0.000 0.777 50 K HN 0.016 nan 8.250 nan 0.000 0.468 51 W N 0.699 121.916 121.300 -0.138 0.000 3.274 51 W HA 0.441 5.104 4.660 0.004 0.000 0.327 51 W C -1.255 175.202 176.519 -0.104 0.000 1.172 51 W CA -0.760 56.521 57.345 -0.107 0.000 1.217 51 W CB 2.103 31.513 29.460 -0.084 0.000 1.376 51 W HN -0.263 nan 8.180 nan 0.000 0.507 52 V N 4.385 124.399 119.914 0.166 0.000 2.604 52 V HA 0.475 4.597 4.120 0.004 0.000 0.305 52 V C -1.106 175.025 176.094 0.062 0.000 1.043 52 V CA -1.033 61.304 62.300 0.061 0.000 0.888 52 V CB 1.788 33.590 31.823 -0.036 0.000 0.995 52 V HN 0.323 nan 8.190 nan 0.000 0.429 53 L N 4.516 125.754 121.223 0.025 0.000 2.296 53 L HA 0.836 5.178 4.340 0.004 0.000 0.286 53 L C -0.056 176.785 176.870 -0.048 0.000 1.023 53 L CA 0.910 55.744 54.840 -0.010 0.000 0.812 53 L CB 1.377 43.421 42.059 -0.025 0.000 1.223 53 L HN 0.859 nan 8.230 nan 0.000 0.421 54 T N 3.098 117.598 114.554 -0.090 0.000 2.696 54 T HA 0.854 5.206 4.350 0.004 0.000 0.291 54 T C -0.948 173.634 174.700 -0.197 0.000 1.095 54 T CA -0.013 62.004 62.100 -0.139 0.000 1.026 54 T CB 1.272 70.037 68.868 -0.172 0.000 1.390 54 T HN 0.869 nan 8.240 nan 0.000 0.513 55 A N 0.430 123.070 122.820 -0.300 0.000 2.322 55 A HA 0.697 5.020 4.320 0.004 0.000 0.269 55 A C 1.509 178.799 177.584 -0.489 0.000 1.094 55 A CA 0.274 52.044 52.037 -0.446 0.000 0.807 55 A CB 0.055 18.620 19.000 -0.724 0.000 1.047 55 A HN 1.165 nan 8.150 nan 0.000 0.487 56 A N 0.671 123.152 122.820 -0.566 0.000 2.015 56 A HA -0.119 4.204 4.320 0.004 0.000 0.219 56 A C 1.695 179.007 177.584 -0.453 0.000 1.163 56 A CA 1.621 53.333 52.037 -0.542 0.000 0.646 56 A CB -0.980 17.550 19.000 -0.783 0.000 0.806 56 A HN 1.055 nan 8.150 nan 0.000 0.448 57 H N -2.434 116.358 119.070 -0.463 0.000 2.559 57 H HA -0.003 4.555 4.556 0.004 0.000 0.273 57 H C 1.316 176.608 175.328 -0.060 0.000 1.000 57 H CA 1.099 57.072 56.048 -0.124 0.000 1.195 57 H CB -0.541 29.206 29.762 -0.024 0.000 1.368 57 H HN 0.404 nan 8.280 nan 0.000 0.592 58 c N 1.256 119.698 118.600 -0.264 0.000 2.626 58 c HA 0.106 4.679 4.570 0.004 0.000 0.266 58 c C 1.315 175.406 174.090 0.002 0.000 1.317 58 c CA -0.424 55.824 56.329 -0.136 0.000 1.716 58 c CB -1.127 41.236 42.510 -0.245 0.000 1.819 58 c HN 0.446 nan 8.230 nan 0.000 0.578 59 K N 2.546 122.962 120.400 0.028 0.000 2.489 59 K HA 0.030 4.353 4.320 0.004 0.000 0.278 59 K C -0.087 176.547 176.600 0.057 0.000 1.000 59 K CA 0.889 57.258 56.287 0.137 0.000 1.012 59 K CB 0.166 32.727 32.500 0.101 0.000 0.903 59 K HN 0.385 nan 8.250 nan 0.000 0.485 60 N N 1.157 119.850 118.700 -0.010 0.000 2.934 60 N HA 0.000 4.743 4.740 0.004 0.000 0.253 60 N C -0.553 174.663 175.510 -0.490 0.000 1.466 60 N CA -0.299 52.552 53.050 -0.332 0.000 0.858 60 N CB 1.274 39.402 38.487 -0.599 0.000 1.459 60 N HN 0.639 nan 8.380 nan 0.000 0.532 61 D N -0.768 119.447 120.400 -0.308 0.000 2.269 61 D HA -0.009 4.634 4.640 0.004 0.000 0.208 61 D C 0.109 176.187 176.300 -0.369 0.000 0.963 61 D CA 1.056 54.923 54.000 -0.222 0.000 0.864 61 D CB 0.197 40.992 40.800 -0.009 0.000 0.936 61 D HN 0.474 nan 8.370 nan 0.000 0.505 62 N N -1.553 116.829 118.700 -0.530 0.000 2.324 62 N HA 0.336 5.079 4.740 0.004 0.000 0.285 62 N C -2.012 173.144 175.510 -0.590 0.000 1.076 62 N CA -0.759 51.910 53.050 -0.634 0.000 0.864 62 N CB 1.187 39.060 38.487 -1.024 0.000 1.632 62 N HN -0.107 nan 8.380 nan 0.000 0.478 63 Y N 0.520 120.734 120.300 -0.142 0.000 2.536 63 Y HA 0.479 5.032 4.550 0.005 0.000 0.347 63 Y C -0.519 175.308 175.900 -0.122 0.000 1.000 63 Y CA -0.760 57.284 58.100 -0.094 0.000 1.051 63 Y CB 2.197 40.601 38.460 -0.093 0.000 1.259 63 Y HN 0.367 nan 8.280 nan 0.000 0.468 64 E N 1.622 121.880 120.200 0.097 0.000 2.343 64 E HA 0.442 4.794 4.350 0.004 0.000 0.260 64 E C -1.619 174.921 176.600 -0.101 0.000 0.908 64 E CA -0.575 55.760 56.400 -0.109 0.000 0.814 64 E CB 2.235 32.012 29.700 0.128 0.000 1.302 64 E HN 0.279 nan 8.360 nan 0.000 0.408 65 V N 2.717 122.443 119.914 -0.313 0.000 2.432 65 V HA 0.294 4.416 4.120 0.004 0.000 0.275 65 V C -0.675 175.289 176.094 -0.217 0.000 1.043 65 V CA -0.441 61.781 62.300 -0.130 0.000 0.925 65 V CB 0.437 32.192 31.823 -0.113 0.000 0.985 65 V HN 0.614 nan 8.190 nan 0.000 0.466 66 W N 5.249 126.657 121.300 0.180 0.000 2.417 66 W HA 0.704 5.366 4.660 0.003 0.000 0.315 66 W C -0.288 176.352 176.519 0.202 0.000 1.045 66 W CA -0.303 57.168 57.345 0.210 0.000 1.221 66 W CB 1.442 31.057 29.460 0.259 0.000 1.309 66 W HN 0.390 nan 8.180 nan 0.000 0.453 70 R N -0.782 119.830 120.500 0.186 0.000 2.596 70 R HA 0.718 5.061 4.340 0.004 0.000 0.267 70 R C 0.368 176.809 176.300 0.236 0.000 1.026 70 R CA -0.626 55.569 56.100 0.158 0.000 1.087 70 R CB 1.364 31.718 30.300 0.090 0.000 1.132 70 R HN 0.259 nan 8.270 nan 0.000 0.531 71 H N -0.996 118.113 119.070 0.065 0.000 2.276 71 H HA 0.170 4.728 4.556 0.004 0.000 0.199 71 H C -0.447 174.843 175.328 -0.063 0.000 0.867 71 H CA -0.072 56.004 56.048 0.046 0.000 0.948 71 H CB 0.835 30.669 29.762 0.121 0.000 1.251 71 H HN 0.357 nan 8.280 nan 0.000 0.388 72 N N 1.571 120.281 118.700 0.017 0.000 2.518 72 N HA 0.123 4.866 4.740 0.004 0.000 0.254 72 N C 0.658 176.078 175.510 -0.150 0.000 0.979 72 N CA -0.084 52.931 53.050 -0.059 0.000 0.930 72 N CB 1.104 39.627 38.487 0.061 0.000 1.152 72 N HN 0.395 nan 8.380 nan 0.000 0.505 73 L N 1.997 123.030 121.223 -0.318 0.000 2.083 73 L HA -0.028 4.314 4.340 0.004 0.000 0.209 73 L C 0.349 176.965 176.870 -0.424 0.000 1.083 73 L CA 1.069 55.631 54.840 -0.464 0.000 0.752 73 L CB -0.253 41.360 42.059 -0.744 0.000 0.899 73 L HN 0.432 nan 8.230 nan 0.000 0.433 74 F N 0.913 120.815 119.950 -0.080 0.000 2.573 74 F HA 0.364 4.893 4.527 0.003 0.000 0.349 74 F C 0.408 176.174 175.800 -0.057 0.000 1.213 74 F CA -0.317 57.646 58.000 -0.062 0.000 1.300 74 F CB -0.534 38.437 39.000 -0.047 0.000 1.661 74 F HN 0.081 nan 8.300 nan 0.000 0.616 75 E N 1.049 121.277 120.200 0.047 0.000 2.365 75 E HA 0.120 4.472 4.350 0.004 0.000 0.280 75 E C -2.059 174.503 176.600 -0.063 0.000 1.188 75 E CA -0.777 55.629 56.400 0.010 0.000 0.931 75 E CB 0.736 30.450 29.700 0.024 0.000 1.201 75 E HN 0.202 nan 8.360 nan 0.000 0.423 76 N N 1.459 120.124 118.700 -0.058 0.000 2.372 76 N HA 0.369 5.111 4.740 0.004 0.000 0.291 76 N C -1.680 173.803 175.510 -0.045 0.000 1.024 76 N CA -0.201 52.793 53.050 -0.093 0.000 0.873 76 N CB 1.687 40.129 38.487 -0.074 0.000 1.206 76 N HN 0.438 nan 8.380 nan 0.000 0.486 77 E N 0.364 120.540 120.200 -0.040 0.000 2.221 77 E HA 0.244 4.596 4.350 0.004 0.000 0.268 77 E C 0.432 177.048 176.600 0.026 0.000 0.933 77 E CA -0.738 55.663 56.400 0.002 0.000 0.809 77 E CB 1.121 30.831 29.700 0.017 0.000 1.190 77 E HN 0.650 nan 8.360 nan 0.000 0.406 78 N N 0.757 119.472 118.700 0.025 0.000 2.521 78 N HA -0.110 4.632 4.740 0.004 0.000 0.188 78 N C 0.800 176.339 175.510 0.048 0.000 1.146 78 N CA 0.937 54.008 53.050 0.034 0.000 0.893 78 N CB 0.006 38.505 38.487 0.020 0.000 0.975 78 N HN 0.481 nan 8.380 nan 0.000 0.451 79 T N -3.426 111.161 114.554 0.054 0.000 3.037 79 T HA 0.413 4.766 4.350 0.004 0.000 0.251 79 T C 1.020 175.791 174.700 0.118 0.000 1.079 79 T CA -0.059 62.081 62.100 0.067 0.000 1.067 79 T CB -0.021 68.873 68.868 0.043 0.000 0.948 79 T HN 0.335 nan 8.240 nan 0.000 0.496 80 A N 1.528 124.438 122.820 0.150 0.000 2.483 80 A HA 0.474 4.797 4.320 0.004 0.000 0.238 80 A C 0.023 177.795 177.584 0.313 0.000 1.070 80 A CA -0.187 52.014 52.037 0.274 0.000 0.770 80 A CB 0.097 19.265 19.000 0.280 0.000 1.008 80 A HN 0.598 nan 8.150 nan 0.000 0.497 81 Q N 0.284 120.311 119.800 0.379 0.000 2.285 81 Q HA 0.455 4.798 4.340 0.004 0.000 0.269 81 Q C -1.540 174.461 176.000 0.001 0.000 1.030 81 Q CA -0.306 55.607 55.803 0.182 0.000 0.788 81 Q CB 2.499 31.408 28.738 0.285 0.000 1.266 81 Q HN 0.705 nan 8.270 nan 0.000 0.438 82 F N 2.674 122.251 119.950 -0.622 0.000 2.425 82 F HA 0.723 5.252 4.527 0.003 0.000 0.331 82 F C -1.420 173.738 175.800 -1.070 0.000 1.085 82 F CA -0.440 56.950 58.000 -1.016 0.000 1.028 82 F CB 0.743 39.092 39.000 -1.085 0.000 1.177 82 F HN 0.462 nan 8.300 nan 0.000 0.487 83 F N 2.412 121.578 119.950 -1.306 0.000 2.628 83 F HA 0.562 5.091 4.527 0.004 0.000 0.309 83 F C 0.246 175.472 175.800 -0.957 0.000 1.108 83 F CA -0.915 56.587 58.000 -0.831 0.000 0.971 83 F CB 1.609 40.345 39.000 -0.440 0.000 1.279 83 F HN 0.674 nan 8.300 nan 0.000 0.441 84 G N 0.594 109.182 108.800 -0.352 0.000 2.488 84 G HA2 0.622 4.584 3.960 0.004 0.000 0.318 84 G HA3 0.622 4.584 3.960 0.004 0.000 0.318 84 G C -1.626 173.207 174.900 -0.112 0.000 1.188 84 G CA -0.773 44.192 45.100 -0.224 0.000 0.944 84 G HN 0.462 nan 8.290 nan 0.000 0.495 85 V N 0.495 120.379 119.914 -0.050 0.000 2.384 85 V HA 0.288 4.411 4.120 0.004 0.000 0.287 85 V C 1.280 177.357 176.094 -0.029 0.000 1.020 85 V CA 0.105 62.376 62.300 -0.048 0.000 0.850 85 V CB 1.311 33.148 31.823 0.023 0.000 0.987 85 V HN 1.030 nan 8.190 nan 0.000 0.436 86 T N 1.068 115.567 114.554 -0.092 0.000 3.054 86 T HA 0.449 4.801 4.350 0.004 0.000 0.259 86 T C 0.527 175.171 174.700 -0.094 0.000 1.092 86 T CA 0.628 62.680 62.100 -0.079 0.000 1.121 86 T CB 0.377 69.192 68.868 -0.089 0.000 0.912 86 T HN 1.063 nan 8.240 nan 0.000 0.489 87 A N 1.941 124.679 122.820 -0.136 0.000 2.555 87 A HA 0.591 4.913 4.320 0.004 0.000 0.297 87 A C -1.954 175.463 177.584 -0.278 0.000 1.060 87 A CA -0.963 50.933 52.037 -0.234 0.000 0.710 87 A CB 1.335 20.187 19.000 -0.247 0.000 1.282 87 A HN 0.393 nan 8.150 nan 0.000 0.399 88 D N -0.160 120.022 120.400 -0.363 0.000 2.350 88 D HA 0.670 5.312 4.640 0.004 0.000 0.245 88 D C -1.175 174.865 176.300 -0.433 0.000 1.036 88 D CA -0.614 53.253 54.000 -0.222 0.000 0.848 88 D CB 0.953 41.760 40.800 0.011 0.000 1.307 88 D HN 0.202 nan 8.370 nan 0.000 0.469 89 F N 1.187 121.187 119.950 0.084 0.000 2.686 89 F HA 0.291 4.821 4.527 0.005 0.000 0.365 89 F C -1.938 173.897 175.800 0.058 0.000 1.196 89 F CA -1.476 56.575 58.000 0.086 0.000 1.198 89 F CB 1.254 40.331 39.000 0.128 0.000 1.454 89 F HN 0.068 nan 8.300 nan 0.000 0.539 90 P HA 0.046 nan 4.420 nan 0.000 0.275 90 P C -0.312 177.096 177.300 0.180 0.000 1.227 90 P CA -0.153 63.032 63.100 0.141 0.000 0.781 90 P CB 0.848 32.625 31.700 0.127 0.000 0.906 91 H N 5.175 124.303 119.070 0.097 0.000 3.070 91 H HA -0.010 4.548 4.556 0.004 0.000 0.313 91 H C -1.037 174.373 175.328 0.137 0.000 0.997 91 H CA -0.767 55.342 56.048 0.101 0.000 1.438 91 H CB 0.859 30.666 29.762 0.075 0.000 1.455 91 H HN 0.291 nan 8.280 nan 0.000 0.575 92 P HA -0.129 nan 4.420 nan 0.000 0.220 92 P C 1.213 178.569 177.300 0.095 0.000 1.144 92 P CA 1.424 64.507 63.100 -0.028 0.000 0.800 92 P CB -0.000 31.621 31.700 -0.131 0.000 0.772 93 G N -1.194 107.776 108.800 0.284 0.000 2.494 93 G HA2 -0.087 3.876 3.960 0.004 0.000 0.216 93 G HA3 -0.087 3.876 3.960 0.004 0.000 0.216 93 G C 0.337 175.384 174.900 0.245 0.000 1.140 93 G CA -0.324 44.951 45.100 0.292 0.000 0.801 93 G HN 0.206 nan 8.290 nan 0.000 0.536 94 F N 2.852 122.910 119.950 0.180 0.000 2.589 94 F HA 0.386 4.915 4.527 0.003 0.000 0.352 94 F C 0.726 176.570 175.800 0.075 0.000 1.168 94 F CA 0.330 58.392 58.000 0.103 0.000 1.353 94 F CB 0.790 39.850 39.000 0.100 0.000 1.116 94 F HN 0.431 nan 8.300 nan 0.000 0.608 95 S N 0.000 115.619 115.700 -0.135 0.000 2.498 95 S HA 0.000 4.472 4.470 0.004 0.000 0.327 95 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 95 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517