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 2bps_1_A DATA FIRST_RESID -1 DATA SEQUENCE HGSYIDITID LKHYNGSVFD LRLSDYHPVK KVIDIAWQAQ SVSMPPREGH DATA SEQUENCE WIRVVNKDKV FSGECKLSDC GITNGDRLEI L 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 174.978 175.328 -0.584 0.000 0.993 -1 H CA 0.000 55.758 56.048 -0.484 0.000 1.023 -1 H CB 0.000 29.379 29.762 -0.638 0.000 1.292 0 G N 2.022 110.335 108.800 -0.811 0.000 2.317 0 G HA2 0.348 4.308 3.960 0.000 0.000 0.196 0 G HA3 0.348 4.308 3.960 0.000 0.000 0.196 0 G C -0.999 173.694 174.900 -0.345 0.000 1.255 0 G CA -0.228 44.532 45.100 -0.566 0.000 1.243 0 G HN 1.325 nan 8.290 nan 0.000 0.535 1 S N -1.198 114.335 115.700 -0.279 0.000 2.582 1 S HA 0.549 5.019 4.470 0.000 0.000 0.287 1 S C -1.175 173.337 174.600 -0.147 0.000 1.146 1 S CA -0.499 57.564 58.200 -0.228 0.000 0.941 1 S CB 0.376 63.502 63.200 -0.123 0.000 1.115 1 S HN 0.870 nan 8.310 nan 0.000 0.458 2 Y N 4.707 125.013 120.300 0.011 0.000 2.442 2 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 2 Y C 0.784 176.689 175.900 0.008 0.000 1.129 2 Y CA -0.179 57.935 58.100 0.022 0.000 1.365 2 Y CB 0.557 39.031 38.460 0.024 0.000 1.233 2 Y HN 0.594 nan 8.280 nan 0.000 0.529 3 I N -0.292 120.398 120.570 0.199 0.000 2.647 3 I HA 0.549 4.719 4.170 0.000 0.000 0.295 3 I C -1.499 174.653 176.117 0.057 0.000 1.078 3 I CA -1.214 60.140 61.300 0.090 0.000 1.048 3 I CB 2.266 40.292 38.000 0.042 0.000 1.239 3 I HN 0.308 nan 8.210 nan 0.000 0.421 4 D N 6.864 127.278 120.400 0.023 0.000 2.329 4 D HA 0.630 5.270 4.640 0.000 0.000 0.232 4 D C -0.120 176.166 176.300 -0.024 0.000 1.088 4 D CA 0.031 54.029 54.000 -0.004 0.000 0.835 4 D CB 1.682 42.478 40.800 -0.007 0.000 1.078 4 D HN 0.678 nan 8.370 nan 0.000 0.495 5 I N -2.005 118.536 120.570 -0.048 0.000 3.457 5 I HA 0.677 4.847 4.170 0.000 0.000 0.307 5 I C -0.615 175.427 176.117 -0.126 0.000 1.138 5 I CA -0.811 60.444 61.300 -0.076 0.000 0.974 5 I CB 2.420 40.372 38.000 -0.079 0.000 1.324 5 I HN -0.049 nan 8.210 nan 0.000 0.485 6 T N 3.405 117.868 114.554 -0.152 0.000 2.848 6 T HA 0.591 4.941 4.350 0.000 0.000 0.285 6 T C -0.498 174.025 174.700 -0.294 0.000 0.995 6 T CA -0.295 61.672 62.100 -0.221 0.000 0.970 6 T CB 1.538 70.322 68.868 -0.139 0.000 0.976 6 T HN 0.283 nan 8.240 nan 0.000 0.441 7 I N 3.047 123.293 120.570 -0.539 0.000 2.354 7 I HA 0.406 4.576 4.170 0.000 0.000 0.292 7 I C -0.071 175.856 176.117 -0.317 0.000 0.989 7 I CA -0.913 60.082 61.300 -0.509 0.000 1.188 7 I CB 1.459 38.926 38.000 -0.888 0.000 1.342 7 I HN 0.601 nan 8.210 nan 0.000 0.457 8 D N 6.987 127.306 120.400 -0.134 0.000 2.440 8 D HA 0.317 4.957 4.640 0.000 0.000 0.239 8 D C -0.100 176.205 176.300 0.008 0.000 1.084 8 D CA -0.352 53.617 54.000 -0.051 0.000 0.843 8 D CB 1.241 42.009 40.800 -0.053 0.000 1.097 8 D HN 0.399 nan 8.370 nan 0.000 0.531 9 L N 4.683 125.942 121.223 0.060 0.000 2.968 9 L HA 0.179 4.519 4.340 0.000 0.000 0.235 9 L C 2.164 179.137 176.870 0.170 0.000 1.323 9 L CA -0.229 54.691 54.840 0.132 0.000 1.159 9 L CB 0.011 42.105 42.059 0.059 0.000 1.523 9 L HN 0.349 nan 8.230 nan 0.000 0.468 10 K N 0.424 120.862 120.400 0.064 0.000 2.059 10 K HA -0.223 4.097 4.320 0.000 0.000 0.212 10 K C 1.210 177.908 176.600 0.163 0.000 1.050 10 K CA 1.713 58.030 56.287 0.050 0.000 0.927 10 K CB -0.080 32.384 32.500 -0.060 0.000 0.714 10 K HN 0.567 nan 8.250 nan 0.000 0.447 11 H N -1.609 117.558 119.070 0.161 0.000 2.572 11 H HA 0.012 4.569 4.556 0.000 0.000 0.278 11 H C -0.042 175.087 175.328 -0.332 0.000 1.050 11 H CA -0.217 55.807 56.048 -0.041 0.000 1.168 11 H CB 0.151 29.875 29.762 -0.064 0.000 1.316 11 H HN 0.209 nan 8.280 nan 0.000 0.610 12 Y N -0.639 119.761 120.300 0.166 0.000 2.683 12 Y HA -0.011 4.539 4.550 0.000 0.000 0.205 12 Y C 1.551 177.475 175.900 0.040 0.000 2.341 12 Y CA -0.823 57.342 58.100 0.109 0.000 1.113 12 Y CB -0.345 38.163 38.460 0.081 0.000 1.652 12 Y HN 0.022 nan 8.280 nan 0.000 0.390 13 N N 0.792 119.596 118.700 0.174 0.000 2.550 13 N HA 0.107 4.847 4.740 0.000 0.000 0.186 13 N C 1.263 176.805 175.510 0.054 0.000 1.110 13 N CA 1.112 54.200 53.050 0.063 0.000 0.912 13 N CB -0.158 38.323 38.487 -0.010 0.000 0.968 13 N HN 0.864 nan 8.380 nan 0.000 0.448 14 G N -0.717 108.135 108.800 0.087 0.000 2.143 14 G HA2 -0.310 3.650 3.960 0.000 0.000 0.249 14 G HA3 -0.310 3.650 3.960 0.000 0.000 0.249 14 G C 0.152 175.081 174.900 0.048 0.000 0.981 14 G CA 0.575 45.716 45.100 0.068 0.000 0.665 14 G HN 0.834 nan 8.290 nan 0.000 0.528 15 S N -1.420 114.304 115.700 0.040 0.000 2.634 15 S HA 0.776 5.246 4.470 0.000 0.000 0.261 15 S C -0.064 174.589 174.600 0.087 0.000 1.271 15 S CA -0.151 58.077 58.200 0.047 0.000 0.985 15 S CB 2.671 65.883 63.200 0.020 0.000 0.968 15 S HN 1.150 nan 8.310 nan 0.000 0.568 16 V N 2.090 122.072 119.914 0.113 0.000 2.655 16 V HA 0.579 4.699 4.120 0.000 0.000 0.301 16 V C -1.119 175.080 176.094 0.175 0.000 1.082 16 V CA -0.723 61.637 62.300 0.100 0.000 0.899 16 V CB 0.971 32.808 31.823 0.024 0.000 1.014 16 V HN 0.912 nan 8.190 nan 0.000 0.429 17 F N 1.251 121.177 119.950 -0.039 0.000 2.620 17 F HA 0.897 5.424 4.527 0.000 0.000 0.320 17 F C -0.656 175.125 175.800 -0.031 0.000 1.069 17 F CA -1.234 56.744 58.000 -0.038 0.000 0.953 17 F CB 1.306 40.277 39.000 -0.048 0.000 1.322 17 F HN 0.312 nan 8.300 nan 0.000 0.479 18 D N 1.962 122.371 120.400 0.015 0.000 2.181 18 D HA 0.524 5.164 4.640 0.000 0.000 0.248 18 D C -1.041 175.259 176.300 -0.001 0.000 1.020 18 D CA -0.112 53.838 54.000 -0.083 0.000 0.891 18 D CB 2.129 42.916 40.800 -0.022 0.000 1.187 18 D HN 0.648 nan 8.370 nan 0.000 0.443 19 L N 1.344 122.523 121.223 -0.073 0.000 2.445 19 L HA 0.504 4.844 4.340 0.000 0.000 0.262 19 L C -1.265 175.595 176.870 -0.016 0.000 0.974 19 L CA -0.694 54.148 54.840 0.002 0.000 0.822 19 L CB 2.343 44.396 42.059 -0.010 0.000 1.339 19 L HN 0.373 nan 8.230 nan 0.000 0.409 20 R N 6.029 126.525 120.500 -0.007 0.000 2.409 20 R HA 0.761 5.101 4.340 0.000 0.000 0.313 20 R C -1.684 174.618 176.300 0.005 0.000 0.953 20 R CA -0.484 55.604 56.100 -0.020 0.000 0.849 20 R CB 1.274 31.524 30.300 -0.084 0.000 1.171 20 R HN 0.731 nan 8.270 nan 0.000 0.458 21 L N 0.153 121.446 121.223 0.117 0.000 2.491 21 L HA 0.605 4.945 4.340 0.000 0.000 0.254 21 L C -0.965 176.179 176.870 0.457 0.000 1.048 21 L CA -0.984 54.011 54.840 0.257 0.000 0.855 21 L CB 2.020 44.153 42.059 0.124 0.000 1.466 21 L HN 0.492 nan 8.230 nan 0.000 0.409 22 S N 0.201 116.223 115.700 0.536 0.000 2.531 22 S HA 0.121 4.591 4.470 0.000 0.000 0.279 22 S C 0.526 175.225 174.600 0.166 0.000 1.305 22 S CA 0.177 58.537 58.200 0.267 0.000 1.058 22 S CB 0.493 63.835 63.200 0.237 0.000 0.899 22 S HN 0.869 nan 8.310 nan 0.000 0.493 23 D N 3.443 123.883 120.400 0.067 0.000 2.378 23 D HA -0.133 4.507 4.640 0.000 0.000 0.227 23 D C 0.990 177.282 176.300 -0.015 0.000 1.012 23 D CA 0.601 54.609 54.000 0.013 0.000 0.905 23 D CB -0.586 40.204 40.800 -0.016 0.000 0.895 23 D HN 0.819 nan 8.370 nan 0.000 0.532 24 Y N -0.793 119.400 120.300 -0.179 0.000 2.529 24 Y HA 0.288 4.838 4.550 0.000 0.000 0.290 24 Y C -0.052 175.762 175.900 -0.143 0.000 1.177 24 Y CA -0.748 57.232 58.100 -0.200 0.000 1.305 24 Y CB -1.086 37.177 38.460 -0.328 0.000 1.047 24 Y HN -0.062 nan 8.280 nan 0.000 0.522 25 H N 1.783 120.537 119.070 -0.527 0.000 2.551 25 H HA 0.308 4.864 4.556 0.000 0.000 0.358 25 H C -2.311 172.869 175.328 -0.246 0.000 1.151 25 H CA -2.061 53.689 56.048 -0.496 0.000 1.374 25 H CB 0.784 30.314 29.762 -0.387 0.000 1.473 25 H HN 0.048 nan 8.280 nan 0.000 0.574 26 P HA -0.069 nan 4.420 nan 0.000 0.276 26 P C 0.650 177.904 177.300 -0.077 0.000 1.230 26 P CA -0.033 63.031 63.100 -0.060 0.000 0.776 26 P CB 0.989 32.653 31.700 -0.061 0.000 0.888 27 V N 3.680 123.547 119.914 -0.079 0.000 2.428 27 V HA -0.325 3.795 4.120 0.000 0.000 0.255 27 V C 2.307 178.341 176.094 -0.101 0.000 1.080 27 V CA 2.137 64.389 62.300 -0.080 0.000 1.083 27 V CB -0.989 30.805 31.823 -0.049 0.000 0.665 27 V HN 0.719 nan 8.190 nan 0.000 0.461 28 K N -0.158 120.160 120.400 -0.137 0.000 2.103 28 K HA -0.251 4.069 4.320 0.000 0.000 0.207 28 K C 2.308 178.773 176.600 -0.225 0.000 1.048 28 K CA 1.376 57.524 56.287 -0.232 0.000 0.930 28 K CB -0.138 32.209 32.500 -0.255 0.000 0.716 28 K HN 0.195 nan 8.250 nan 0.000 0.444 29 K N 0.839 121.131 120.400 -0.179 0.000 2.113 29 K HA -0.131 4.189 4.320 0.000 0.000 0.208 29 K C 1.976 178.484 176.600 -0.154 0.000 1.047 29 K CA 1.122 57.286 56.287 -0.205 0.000 0.928 29 K CB -0.596 31.706 32.500 -0.330 0.000 0.716 29 K HN 0.083 nan 8.250 nan 0.000 0.446 30 V N 1.490 121.336 119.914 -0.113 0.000 2.453 30 V HA -0.256 3.864 4.120 0.000 0.000 0.252 30 V C 2.229 178.344 176.094 0.034 0.000 1.068 30 V CA 1.585 63.863 62.300 -0.037 0.000 1.070 30 V CB -0.327 31.471 31.823 -0.041 0.000 0.664 30 V HN 0.246 nan 8.190 nan 0.000 0.461 31 I N -0.374 120.175 120.570 -0.033 0.000 2.286 31 I HA -0.145 4.025 4.170 0.000 0.000 0.245 31 I C 2.217 178.366 176.117 0.055 0.000 1.104 31 I CA 1.222 62.528 61.300 0.011 0.000 1.397 31 I CB -0.535 37.338 38.000 -0.212 0.000 1.072 31 I HN 0.292 nan 8.210 nan 0.000 0.417 32 D N 1.500 121.860 120.400 -0.066 0.000 2.092 32 D HA -0.159 4.481 4.640 0.000 0.000 0.193 32 D C 2.265 178.599 176.300 0.058 0.000 0.994 32 D CA 1.452 55.433 54.000 -0.031 0.000 0.828 32 D CB -0.328 40.420 40.800 -0.087 0.000 0.963 32 D HN 0.305 nan 8.370 nan 0.000 0.450 33 I N 1.220 121.810 120.570 0.032 0.000 2.163 33 I HA -0.293 3.877 4.170 0.000 0.000 0.243 33 I C 2.510 178.665 176.117 0.064 0.000 1.085 33 I CA 1.121 62.446 61.300 0.041 0.000 1.347 33 I CB -0.380 37.652 38.000 0.054 0.000 1.044 33 I HN -0.064 nan 8.210 nan 0.000 0.408 34 A N 0.697 123.639 122.820 0.203 0.000 1.892 34 A HA -0.260 4.061 4.320 0.000 0.000 0.218 34 A C 2.254 179.812 177.584 -0.043 0.000 1.188 34 A CA 1.618 53.760 52.037 0.175 0.000 0.631 34 A CB -1.139 18.085 19.000 0.373 0.000 0.822 34 A HN 0.601 nan 8.150 nan 0.000 0.447 35 W N -0.058 121.177 121.300 -0.107 0.000 2.388 35 W HA -0.155 4.505 4.660 0.000 0.000 0.294 35 W C 2.546 178.998 176.519 -0.112 0.000 1.212 35 W CA 1.478 58.759 57.345 -0.107 0.000 1.271 35 W CB -0.289 29.121 29.460 -0.083 0.000 1.126 35 W HN 0.582 nan 8.180 nan 0.000 0.535 36 Q N -0.088 119.745 119.800 0.056 0.000 2.016 36 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 36 Q C 2.493 178.421 176.000 -0.120 0.000 0.978 36 Q CA 1.849 57.640 55.803 -0.021 0.000 0.833 36 Q CB -0.639 28.087 28.738 -0.020 0.000 0.895 36 Q HN 0.112 nan 8.270 nan 0.000 0.427 37 A N 0.356 123.050 122.820 -0.210 0.000 1.902 37 A HA -0.141 4.179 4.320 0.000 0.000 0.217 37 A C 1.197 178.565 177.584 -0.359 0.000 1.181 37 A CA 1.044 52.885 52.037 -0.326 0.000 0.623 37 A CB -0.128 18.546 19.000 -0.544 0.000 0.818 37 A HN 0.220 nan 8.150 nan 0.000 0.443 38 Q N -0.929 118.623 119.800 -0.414 0.000 2.195 38 Q HA 0.532 4.872 4.340 0.000 0.000 0.250 38 Q C -0.307 175.512 176.000 -0.301 0.000 0.988 38 Q CA -0.084 55.498 55.803 -0.367 0.000 0.911 38 Q CB 1.525 30.012 28.738 -0.419 0.000 1.258 38 Q HN 0.216 nan 8.270 nan 0.000 0.475 39 S N 0.500 116.058 115.700 -0.236 0.000 3.983 39 S HA 0.151 4.621 4.470 0.000 0.000 0.194 39 S C -0.509 173.966 174.600 -0.209 0.000 1.464 39 S CA -0.336 57.757 58.200 -0.178 0.000 1.021 39 S CB -0.223 62.908 63.200 -0.114 0.000 1.424 39 S HN 0.411 nan 8.310 nan 0.000 0.473 40 V N 2.984 122.683 119.914 -0.358 0.000 2.276 40 V HA 0.263 4.383 4.120 0.000 0.000 0.249 40 V C 0.492 176.493 176.094 -0.156 0.000 1.160 40 V CA -0.247 61.796 62.300 -0.428 0.000 1.042 40 V CB 0.502 31.630 31.823 -1.158 0.000 1.224 40 V HN 0.515 nan 8.190 nan 0.000 0.496 41 S N 7.810 123.497 115.700 -0.022 0.000 3.919 41 S HA 0.279 4.749 4.470 0.000 0.000 0.245 41 S C 0.686 175.380 174.600 0.157 0.000 1.344 41 S CA -0.471 57.772 58.200 0.072 0.000 0.896 41 S CB -0.156 63.070 63.200 0.043 0.000 1.557 41 S HN 0.760 nan 8.310 nan 0.000 0.468 42 M N 2.718 122.496 119.600 0.296 0.000 3.207 42 M HA 0.399 4.879 4.480 0.000 0.000 0.202 42 M C -1.028 175.464 176.300 0.321 0.000 1.730 42 M CA -0.053 55.476 55.300 0.381 0.000 1.461 42 M CB -2.308 30.698 32.600 0.678 0.000 1.013 42 M HN 0.371 nan 8.290 nan 0.000 0.592 43 P HA 0.423 nan 4.420 nan 0.000 0.341 43 P C -2.672 174.865 177.300 0.395 0.000 1.297 43 P CA -0.829 62.552 63.100 0.469 0.000 0.761 43 P CB -0.599 31.173 31.700 0.120 0.000 1.574 44 P HA 0.254 nan 4.420 nan 0.000 0.276 44 P C -0.361 176.945 177.300 0.009 0.000 1.252 44 P CA -0.279 62.562 63.100 -0.430 0.000 0.802 44 P CB 1.092 32.003 31.700 -1.315 0.000 1.035 45 R N 1.193 121.821 120.500 0.213 0.000 2.357 45 R HA 0.115 4.455 4.340 0.000 0.000 0.296 45 R C 0.775 177.079 176.300 0.005 0.000 1.052 45 R CA -0.506 55.687 56.100 0.155 0.000 0.988 45 R CB 0.450 30.901 30.300 0.251 0.000 1.025 45 R HN 0.514 nan 8.270 nan 0.000 0.469 46 E N 2.306 122.468 120.200 -0.063 0.000 2.442 46 E HA -0.062 4.288 4.350 0.000 0.000 0.260 46 E C 0.435 176.958 176.600 -0.128 0.000 1.148 46 E CA 1.503 57.782 56.400 -0.202 0.000 0.976 46 E CB 0.576 30.217 29.700 -0.100 0.000 0.967 46 E HN 0.842 nan 8.360 nan 0.000 0.454 47 G N 2.509 111.141 108.800 -0.279 0.000 2.383 47 G HA2 -0.301 3.659 3.960 0.000 0.000 0.229 47 G HA3 -0.301 3.659 3.960 0.000 0.000 0.229 47 G C 0.112 174.663 174.900 -0.581 0.000 1.089 47 G CA 0.348 45.337 45.100 -0.186 0.000 0.640 47 G HN 0.816 nan 8.290 nan 0.000 0.510 48 H N -0.567 118.367 119.070 -0.226 0.000 2.680 48 H HA -0.121 4.435 4.556 0.000 0.000 0.328 48 H C 0.046 175.185 175.328 -0.315 0.000 1.139 48 H CA 1.089 57.000 56.048 -0.229 0.000 1.124 48 H CB -1.779 27.831 29.762 -0.255 0.000 1.584 48 H HN 0.677 nan 8.280 nan 0.000 0.410 49 W N 1.056 122.461 121.300 0.174 0.000 2.417 49 W HA 0.562 5.222 4.660 0.000 0.000 0.317 49 W C 0.314 176.932 176.519 0.165 0.000 1.121 49 W CA -0.652 56.782 57.345 0.150 0.000 1.208 49 W CB 0.788 30.316 29.460 0.112 0.000 1.253 49 W HN 0.079 nan 8.180 nan 0.000 0.533 50 I N 2.805 123.600 120.570 0.374 0.000 2.646 50 I HA 0.412 4.582 4.170 0.000 0.000 0.299 50 I C -0.256 176.041 176.117 0.300 0.000 1.036 50 I CA -1.484 59.987 61.300 0.285 0.000 1.074 50 I CB 1.934 40.059 38.000 0.209 0.000 1.258 50 I HN 0.334 nan 8.210 nan 0.000 0.430 51 R N 5.114 125.748 120.500 0.223 0.000 2.439 51 R HA 0.626 4.966 4.340 0.000 0.000 0.310 51 R C -1.748 174.652 176.300 0.166 0.000 0.955 51 R CA -0.564 55.648 56.100 0.186 0.000 0.853 51 R CB 1.476 31.858 30.300 0.137 0.000 1.171 51 R HN 0.438 nan 8.270 nan 0.000 0.449 52 V N 6.585 126.626 119.914 0.213 0.000 2.338 52 V HA 0.016 4.136 4.120 0.000 0.000 0.255 52 V C 1.649 177.806 176.094 0.106 0.000 1.082 52 V CA -0.151 62.247 62.300 0.163 0.000 0.951 52 V CB 0.823 32.781 31.823 0.226 0.000 1.102 52 V HN 0.755 nan 8.190 nan 0.000 0.489 53 V N 5.156 125.110 119.914 0.067 0.000 2.233 53 V HA -0.349 3.771 4.120 0.000 0.000 0.252 53 V C 2.179 178.298 176.094 0.042 0.000 1.063 53 V CA 2.945 65.272 62.300 0.046 0.000 1.032 53 V CB -1.008 30.830 31.823 0.024 0.000 0.645 53 V HN 1.115 nan 8.190 nan 0.000 0.446 54 N N 0.116 118.838 118.700 0.037 0.000 2.519 54 N HA -0.163 4.577 4.740 0.000 0.000 0.186 54 N C 1.412 176.947 175.510 0.042 0.000 1.062 54 N CA 1.234 54.303 53.050 0.032 0.000 0.910 54 N CB -0.215 38.285 38.487 0.023 0.000 0.958 54 N HN 0.499 nan 8.380 nan 0.000 0.445 55 K N -0.547 119.890 120.400 0.062 0.000 2.438 55 K HA 0.065 4.385 4.320 0.000 0.000 0.206 55 K C -0.566 176.072 176.600 0.064 0.000 1.081 55 K CA -0.212 56.118 56.287 0.072 0.000 1.053 55 K CB 0.562 33.128 32.500 0.110 0.000 0.908 55 K HN 0.000 nan 8.250 nan 0.000 0.556 56 D N 2.475 122.909 120.400 0.055 0.000 2.704 56 D HA -0.194 4.446 4.640 0.000 0.000 0.232 56 D C -0.690 175.620 176.300 0.016 0.000 1.183 56 D CA 1.393 55.415 54.000 0.036 0.000 0.647 56 D CB -0.456 40.357 40.800 0.022 0.000 1.013 56 D HN 0.245 nan 8.370 nan 0.000 0.415 57 K N -0.316 120.101 120.400 0.028 0.000 2.501 57 K HA 0.497 4.817 4.320 0.000 0.000 0.252 57 K C -0.953 175.564 176.600 -0.138 0.000 0.934 57 K CA -0.810 55.422 56.287 -0.091 0.000 0.797 57 K CB 2.008 34.439 32.500 -0.114 0.000 1.270 57 K HN -0.126 nan 8.250 nan 0.000 0.431 58 V N 4.675 124.441 119.914 -0.247 0.000 2.532 58 V HA 0.549 4.669 4.120 0.000 0.000 0.295 58 V C -0.848 175.056 176.094 -0.316 0.000 1.041 58 V CA -0.413 61.827 62.300 -0.100 0.000 0.926 58 V CB 0.958 32.789 31.823 0.013 0.000 0.992 58 V HN 0.606 nan 8.190 nan 0.000 0.457 59 F N 1.373 121.466 119.950 0.238 0.000 2.563 59 F HA 0.473 5.000 4.527 0.000 0.000 0.316 59 F C 0.551 176.488 175.800 0.228 0.000 1.076 59 F CA -0.558 57.570 58.000 0.213 0.000 0.921 59 F CB 2.059 41.121 39.000 0.104 0.000 1.209 59 F HN 0.402 nan 8.300 nan 0.000 0.462 60 S N 0.836 116.705 115.700 0.282 0.000 2.549 60 S HA 0.262 4.732 4.470 0.000 0.000 0.283 60 S C 1.342 175.819 174.600 -0.205 0.000 1.320 60 S CA 0.045 58.072 58.200 -0.288 0.000 1.058 60 S CB 0.831 63.891 63.200 -0.233 0.000 0.882 60 S HN 0.912 nan 8.310 nan 0.000 0.498 61 G N 2.806 111.373 108.800 -0.388 0.000 2.586 61 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 61 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 61 G C 1.104 175.923 174.900 -0.134 0.000 1.128 61 G CA 0.484 45.475 45.100 -0.181 0.000 0.774 61 G HN 0.734 nan 8.290 nan 0.000 0.543 62 E N -0.684 119.432 120.200 -0.140 0.000 2.340 62 E HA 0.094 4.444 4.350 0.000 0.000 0.194 62 E C 1.114 177.691 176.600 -0.039 0.000 0.996 62 E CA -0.367 55.985 56.400 -0.079 0.000 0.869 62 E CB -0.156 29.498 29.700 -0.076 0.000 0.835 62 E HN 0.284 nan 8.360 nan 0.000 0.493 63 C N 1.843 121.134 119.300 -0.016 0.000 2.702 63 C HA 0.093 4.553 4.460 0.000 0.000 0.411 63 C C 0.702 175.676 174.990 -0.027 0.000 1.286 63 C CA -0.409 58.616 59.018 0.012 0.000 1.979 63 C CB -0.247 27.540 27.740 0.078 0.000 2.728 63 C HN 0.265 nan 8.230 nan 0.000 0.652 64 K N 1.971 122.356 120.400 -0.024 0.000 2.258 64 K HA 0.251 4.571 4.320 0.000 0.000 0.284 64 K C 0.923 177.475 176.600 -0.080 0.000 1.051 64 K CA -0.506 55.758 56.287 -0.039 0.000 0.923 64 K CB 0.375 32.871 32.500 -0.007 0.000 1.046 64 K HN 0.644 nan 8.250 nan 0.000 0.474 65 L N 2.502 123.668 121.223 -0.095 0.000 2.034 65 L HA -0.339 4.001 4.340 0.000 0.000 0.217 65 L C 2.373 179.162 176.870 -0.135 0.000 1.077 65 L CA 1.999 56.758 54.840 -0.135 0.000 0.769 65 L CB -0.739 41.266 42.059 -0.091 0.000 0.890 65 L HN 0.851 nan 8.230 nan 0.000 0.435 66 S N -0.773 114.879 115.700 -0.081 0.000 2.356 66 S HA -0.217 4.253 4.470 0.000 0.000 0.223 66 S C 1.505 176.064 174.600 -0.068 0.000 1.032 66 S CA 1.470 59.630 58.200 -0.066 0.000 1.005 66 S CB -0.598 62.575 63.200 -0.045 0.000 0.867 66 S HN 0.369 nan 8.310 nan 0.000 0.449 67 D N 0.659 121.026 120.400 -0.055 0.000 2.354 67 D HA 0.016 4.656 4.640 0.000 0.000 0.216 67 D C 1.038 177.307 176.300 -0.051 0.000 0.970 67 D CA 0.599 54.582 54.000 -0.028 0.000 0.905 67 D CB -0.506 40.294 40.800 0.000 0.000 0.903 67 D HN 0.508 nan 8.370 nan 0.000 0.508 68 C N -0.756 118.434 119.300 -0.184 0.000 2.974 68 C HA 0.451 4.911 4.460 0.000 0.000 0.282 68 C C 1.844 176.654 174.990 -0.300 0.000 1.292 68 C CA -0.056 58.709 59.018 -0.420 0.000 1.710 68 C CB -0.552 26.546 27.740 -1.070 0.000 2.036 68 C HN 0.470 nan 8.230 nan 0.000 0.629 69 G N 1.787 110.504 108.800 -0.138 0.000 2.180 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 69 G C 0.066 174.910 174.900 -0.093 0.000 0.989 69 G CA 0.040 45.097 45.100 -0.072 0.000 0.692 69 G HN 0.641 nan 8.290 nan 0.000 0.526 70 I N 2.054 122.523 120.570 -0.168 0.000 2.517 70 I HA 0.288 4.458 4.170 0.000 0.000 0.285 70 I C 0.987 177.059 176.117 -0.076 0.000 1.106 70 I CA 0.725 61.942 61.300 -0.139 0.000 1.402 70 I CB 0.462 38.340 38.000 -0.204 0.000 1.399 70 I HN 0.224 nan 8.210 nan 0.000 0.535 71 T N 2.989 117.517 114.554 -0.045 0.000 2.716 71 T HA 0.326 4.677 4.350 0.000 0.000 0.286 71 T C -0.422 174.268 174.700 -0.017 0.000 1.052 71 T CA -1.271 60.814 62.100 -0.024 0.000 1.024 71 T CB 0.672 69.531 68.868 -0.014 0.000 1.349 71 T HN 0.421 nan 8.240 nan 0.000 0.525 72 N N 0.498 119.195 118.700 -0.006 0.000 2.294 72 N HA 0.345 5.085 4.740 0.000 0.000 0.248 72 N C 1.439 176.943 175.510 -0.010 0.000 1.242 72 N CA 1.252 54.298 53.050 -0.006 0.000 0.848 72 N CB -0.126 38.363 38.487 0.003 0.000 1.084 72 N HN 1.190 nan 8.380 nan 0.000 0.457 73 G N 0.219 109.009 108.800 -0.016 0.000 2.317 73 G HA2 -0.287 3.673 3.960 0.000 0.000 0.227 73 G HA3 -0.287 3.673 3.960 0.000 0.000 0.227 73 G C -0.328 174.561 174.900 -0.018 0.000 1.042 73 G CA 0.011 45.103 45.100 -0.014 0.000 0.623 73 G HN 0.645 nan 8.290 nan 0.000 0.509 74 D N 0.798 121.186 120.400 -0.019 0.000 2.443 74 D HA 0.418 5.058 4.640 0.000 0.000 0.239 74 D C 0.755 177.035 176.300 -0.033 0.000 1.136 74 D CA 0.298 54.288 54.000 -0.018 0.000 0.879 74 D CB 0.621 41.408 40.800 -0.022 0.000 1.195 74 D HN 0.491 nan 8.370 nan 0.000 0.443 75 R N 2.731 123.218 120.500 -0.022 0.000 2.310 75 R HA 0.361 4.702 4.340 0.000 0.000 0.324 75 R C -0.947 175.340 176.300 -0.023 0.000 0.955 75 R CA -0.635 55.441 56.100 -0.040 0.000 0.830 75 R CB 0.421 30.703 30.300 -0.030 0.000 1.154 75 R HN 0.379 nan 8.270 nan 0.000 0.458 76 L N 4.024 125.218 121.223 -0.048 0.000 2.264 76 L HA 0.371 4.711 4.340 0.000 0.000 0.289 76 L C 0.100 176.963 176.870 -0.013 0.000 1.044 76 L CA -0.390 54.444 54.840 -0.011 0.000 0.807 76 L CB 1.534 43.580 42.059 -0.022 0.000 1.192 76 L HN 0.608 nan 8.230 nan 0.000 0.425 77 E N 4.344 124.556 120.200 0.021 0.000 2.115 77 E HA 0.347 4.697 4.350 0.000 0.000 0.282 77 E C -0.674 175.964 176.600 0.063 0.000 0.987 77 E CA -0.671 55.726 56.400 -0.005 0.000 0.797 77 E CB 1.137 30.814 29.700 -0.039 0.000 1.086 77 E HN 0.498 nan 8.360 nan 0.000 0.397 78 I N 5.985 126.614 120.570 0.099 0.000 2.471 78 I HA 0.069 4.239 4.170 0.000 0.000 0.286 78 I C 0.392 176.728 176.117 0.365 0.000 1.079 78 I CA -0.125 61.310 61.300 0.225 0.000 1.398 78 I CB 0.462 38.603 38.000 0.235 0.000 1.403 78 I HN 0.457 nan 8.210 nan 0.000 0.530 79 L N 0.000 121.484 121.223 0.435 0.000 0.000 79 L HA 0.000 4.340 4.340 0.000 0.000 0.000 79 L CA 0.000 55.189 54.840 0.581 0.000 0.000 79 L CB 0.000 42.319 42.059 0.433 0.000 0.000 79 L HN 0.000 nan 8.230 nan 0.000 0.000