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 4fap_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.426 174.900 -0.790 0.000 0.946 1 G CA 0.000 44.470 45.100 -1.050 0.000 0.502 2 V N 2.749 122.350 119.914 -0.521 0.000 2.524 2 V HA 0.651 4.770 4.120 -0.001 0.000 0.297 2 V C -1.419 174.594 176.094 -0.135 0.000 1.035 2 V CA -0.716 61.440 62.300 -0.241 0.000 0.867 2 V CB 1.696 33.435 31.823 -0.140 0.000 1.004 2 V HN 0.254 nan 8.190 nan 0.000 0.426 3 Q N 4.495 124.243 119.800 -0.087 0.000 2.259 3 Q HA 0.592 4.932 4.340 -0.001 0.000 0.246 3 Q C -0.804 175.172 176.000 -0.040 0.000 0.920 3 Q CA -0.398 55.371 55.803 -0.056 0.000 0.895 3 Q CB 2.245 30.959 28.738 -0.039 0.000 1.220 3 Q HN 0.618 nan 8.270 nan 0.000 0.439 4 V N 2.190 122.084 119.914 -0.033 0.000 2.419 4 V HA 0.274 4.393 4.120 -0.001 0.000 0.287 4 V C -0.404 175.681 176.094 -0.015 0.000 1.017 4 V CA -0.663 61.621 62.300 -0.027 0.000 0.844 4 V CB 1.435 33.242 31.823 -0.028 0.000 1.011 4 V HN 0.661 nan 8.190 nan 0.000 0.429 5 E N 2.276 122.470 120.200 -0.011 0.000 2.179 5 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 5 E C -0.542 176.057 176.600 -0.002 0.000 0.945 5 E CA -0.683 55.714 56.400 -0.005 0.000 0.792 5 E CB 2.012 31.710 29.700 -0.003 0.000 1.125 5 E HN 0.558 nan 8.360 nan 0.000 0.397 6 T N 3.105 117.661 114.554 0.003 0.000 2.832 6 T HA 0.218 4.568 4.350 -0.001 0.000 0.296 6 T C 1.131 175.834 174.700 0.004 0.000 0.968 6 T CA -0.127 61.977 62.100 0.005 0.000 1.107 6 T CB 0.518 69.393 68.868 0.011 0.000 0.916 6 T HN 0.399 nan 8.240 nan 0.000 0.517 7 I N 1.073 121.645 120.570 0.003 0.000 2.729 7 I HA 0.107 4.276 4.170 -0.001 0.000 0.256 7 I C 0.831 176.950 176.117 0.003 0.000 1.115 7 I CA 0.401 61.702 61.300 0.002 0.000 1.446 7 I CB 0.439 38.441 38.000 0.002 0.000 1.176 7 I HN 0.420 nan 8.210 nan 0.000 0.446 8 S N 1.826 117.529 115.700 0.005 0.000 2.614 8 S HA 0.375 4.845 4.470 -0.001 0.000 0.288 8 S C -2.504 172.099 174.600 0.005 0.000 1.137 8 S CA -0.968 57.235 58.200 0.004 0.000 0.992 8 S CB 2.093 65.296 63.200 0.004 0.000 1.026 8 S HN -0.040 nan 8.310 nan 0.000 0.486 9 P HA 0.231 nan 4.420 nan 0.000 0.269 9 P C 0.085 177.381 177.300 -0.006 0.000 1.215 9 P CA -0.035 63.067 63.100 0.003 0.000 0.780 9 P CB 0.524 32.226 31.700 0.003 0.000 0.898 10 G N 1.094 109.885 108.800 -0.014 0.000 2.705 10 G HA2 0.296 4.255 3.960 -0.001 0.000 0.299 10 G HA3 0.296 4.255 3.960 -0.001 0.000 0.299 10 G C 0.370 175.234 174.900 -0.059 0.000 1.315 10 G CA -0.503 44.572 45.100 -0.041 0.000 1.045 10 G HN 0.489 nan 8.290 nan 0.000 0.517 11 D N -1.836 118.509 120.400 -0.091 0.000 2.378 11 D HA 0.114 4.753 4.640 -0.001 0.000 0.227 11 D C 1.769 177.998 176.300 -0.118 0.000 1.012 11 D CA 0.857 54.802 54.000 -0.092 0.000 0.905 11 D CB -0.484 40.258 40.800 -0.096 0.000 0.895 11 D HN 1.062 nan 8.370 nan 0.000 0.532 12 G N 1.322 110.028 108.800 -0.157 0.000 2.200 12 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.268 12 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.268 12 G C 1.135 175.901 174.900 -0.225 0.000 0.986 12 G CA 1.008 46.028 45.100 -0.133 0.000 0.677 12 G HN 0.671 nan 8.290 nan 0.000 0.532 13 R N -1.989 118.284 120.500 -0.378 0.000 2.507 13 R HA 0.187 4.527 4.340 -0.001 0.000 0.230 13 R C 0.136 176.182 176.300 -0.423 0.000 0.897 13 R CA 0.671 56.611 56.100 -0.267 0.000 1.006 13 R CB 0.024 30.273 30.300 -0.084 0.000 1.341 13 R HN 0.191 nan 8.270 nan 0.000 0.604 14 T N 2.714 116.942 114.554 -0.543 0.000 3.364 14 T HA 0.353 4.703 4.350 -0.001 0.000 0.323 14 T C -1.094 173.323 174.700 -0.471 0.000 1.323 14 T CA -0.229 61.649 62.100 -0.370 0.000 1.073 14 T CB -0.378 68.360 68.868 -0.217 0.000 1.150 14 T HN -0.001 nan 8.240 nan 0.000 0.727 15 F N 2.850 122.798 119.950 -0.004 0.000 2.404 15 F HA 0.425 4.951 4.527 -0.001 0.000 0.339 15 F C -1.965 173.830 175.800 -0.009 0.000 1.105 15 F CA -3.068 54.929 58.000 -0.004 0.000 1.087 15 F CB 0.339 39.338 39.000 -0.002 0.000 1.143 15 F HN 0.208 nan 8.300 nan 0.000 0.491 16 P HA 0.072 nan 4.420 nan 0.000 0.265 16 P C -1.152 176.185 177.300 0.063 0.000 1.193 16 P CA -0.094 63.046 63.100 0.066 0.000 0.765 16 P CB 0.481 32.208 31.700 0.044 0.000 0.823 17 K N 2.617 123.032 120.400 0.024 0.000 2.156 17 K HA 0.523 4.842 4.320 -0.001 0.000 0.250 17 K C 0.030 176.624 176.600 -0.010 0.000 0.955 17 K CA -0.909 55.388 56.287 0.017 0.000 0.855 17 K CB 0.692 33.200 32.500 0.014 0.000 1.101 17 K HN 0.128 nan 8.250 nan 0.000 0.434 18 R N 0.388 120.884 120.500 -0.007 0.000 2.697 18 R HA 0.151 4.491 4.340 -0.001 0.000 0.265 18 R C 1.023 177.304 176.300 -0.032 0.000 1.009 18 R CA 1.850 57.939 56.100 -0.018 0.000 1.099 18 R CB -0.406 29.890 30.300 -0.007 0.000 0.965 18 R HN 0.865 nan 8.270 nan 0.000 0.428 19 G N 1.101 109.874 108.800 -0.046 0.000 2.162 19 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 19 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 19 G C -0.056 174.803 174.900 -0.069 0.000 0.976 19 G CA 0.238 45.308 45.100 -0.050 0.000 0.655 19 G HN 0.522 nan 8.290 nan 0.000 0.533 20 Q N -0.047 119.698 119.800 -0.092 0.000 2.266 20 Q HA 0.551 4.890 4.340 -0.001 0.000 0.261 20 Q C -0.469 175.423 176.000 -0.180 0.000 0.985 20 Q CA -0.338 55.401 55.803 -0.106 0.000 0.873 20 Q CB 1.343 30.033 28.738 -0.080 0.000 1.306 20 Q HN 0.164 nan 8.270 nan 0.000 0.447 21 T N 1.892 116.349 114.554 -0.161 0.000 2.727 21 T HA 0.216 4.565 4.350 -0.001 0.000 0.298 21 T C -0.462 174.123 174.700 -0.191 0.000 0.942 21 T CA -0.348 61.625 62.100 -0.211 0.000 0.997 21 T CB -0.165 68.621 68.868 -0.136 0.000 0.917 21 T HN 0.550 nan 8.240 nan 0.000 0.487 22 C N 4.632 123.746 119.300 -0.309 0.000 2.394 22 C HA 0.424 4.883 4.460 -0.001 0.000 0.362 22 C C 0.755 175.792 174.990 0.078 0.000 1.268 22 C CA -1.089 57.868 59.018 -0.103 0.000 1.828 22 C CB -0.831 26.866 27.740 -0.072 0.000 2.442 22 C HN 0.605 nan 8.230 nan 0.000 0.549 23 V N 5.852 125.815 119.914 0.083 0.000 2.383 23 V HA 0.627 4.746 4.120 -0.001 0.000 0.275 23 V C 0.298 176.499 176.094 0.177 0.000 1.036 23 V CA 0.012 62.375 62.300 0.104 0.000 0.889 23 V CB 0.997 32.842 31.823 0.035 0.000 0.985 23 V HN 0.827 nan 8.190 nan 0.000 0.459 24 V N 1.828 121.906 119.914 0.273 0.000 3.182 24 V HA 0.706 4.825 4.120 -0.001 0.000 0.308 24 V C -1.213 175.039 176.094 0.263 0.000 1.240 24 V CA -0.781 61.706 62.300 0.312 0.000 1.063 24 V CB 2.659 34.763 31.823 0.468 0.000 1.076 24 V HN 0.765 nan 8.190 nan 0.000 0.446 25 H N 1.388 120.632 119.070 0.290 0.000 2.744 25 H HA 0.696 5.252 4.556 -0.001 0.000 0.339 25 H C -1.553 173.912 175.328 0.227 0.000 1.004 25 H CA -0.139 56.025 56.048 0.192 0.000 1.257 25 H CB 1.664 31.482 29.762 0.092 0.000 1.552 25 H HN 0.916 nan 8.280 nan 0.000 0.522 26 Y N 0.093 120.589 120.300 0.326 0.000 2.634 26 Y HA 0.713 5.262 4.550 -0.001 0.000 0.340 26 Y C -1.062 174.941 175.900 0.171 0.000 1.058 26 Y CA -1.004 57.257 58.100 0.267 0.000 1.081 26 Y CB 1.529 40.267 38.460 0.464 0.000 1.295 26 Y HN 0.301 nan 8.280 nan 0.000 0.487 27 T N 1.862 116.559 114.554 0.239 0.000 3.186 27 T HA 0.503 4.853 4.350 -0.001 0.000 0.320 27 T C -0.318 174.336 174.700 -0.078 0.000 0.955 27 T CA -0.501 61.589 62.100 -0.018 0.000 1.030 27 T CB 0.702 69.515 68.868 -0.091 0.000 1.013 27 T HN 1.139 nan 8.240 nan 0.000 0.454 28 G N 3.209 111.793 108.800 -0.361 0.000 2.372 28 G HA2 0.688 4.647 3.960 -0.001 0.000 0.283 28 G HA3 0.688 4.647 3.960 -0.001 0.000 0.283 28 G C -0.511 173.504 174.900 -1.473 0.000 1.177 28 G CA -0.486 43.809 45.100 -1.342 0.000 0.842 28 G HN 0.588 nan 8.290 nan 0.000 0.503 29 M N 0.967 120.063 119.600 -0.840 0.000 2.631 29 M HA 0.445 4.924 4.480 -0.001 0.000 0.288 29 M C -0.555 175.828 176.300 0.137 0.000 1.260 29 M CA -0.692 54.431 55.300 -0.295 0.000 0.842 29 M CB 2.393 34.891 32.600 -0.170 0.000 1.743 29 M HN 0.190 nan 8.290 nan 0.000 0.461 30 L N 0.735 122.093 121.223 0.225 0.000 2.399 30 L HA 0.276 4.615 4.340 -0.001 0.000 0.265 30 L C 1.552 178.478 176.870 0.093 0.000 1.089 30 L CA -0.193 54.758 54.840 0.185 0.000 0.802 30 L CB 0.651 42.798 42.059 0.147 0.000 1.180 30 L HN 0.871 nan 8.230 nan 0.000 0.454 31 E N 1.095 121.342 120.200 0.080 0.000 2.200 31 E HA -0.329 4.021 4.350 -0.001 0.000 0.211 31 E C 0.858 177.481 176.600 0.039 0.000 1.048 31 E CA 2.377 58.810 56.400 0.055 0.000 0.851 31 E CB 0.077 29.808 29.700 0.052 0.000 0.747 31 E HN 0.851 nan 8.360 nan 0.000 0.462 32 D N -1.967 118.457 120.400 0.040 0.000 2.319 32 D HA 0.096 4.736 4.640 -0.001 0.000 0.230 32 D C 1.164 177.476 176.300 0.021 0.000 1.094 32 D CA 0.732 54.748 54.000 0.028 0.000 0.856 32 D CB 0.403 41.221 40.800 0.028 0.000 0.915 32 D HN 0.367 nan 8.370 nan 0.000 0.517 33 G N 0.485 109.296 108.800 0.018 0.000 2.217 33 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.246 33 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.246 33 G C 0.286 175.186 174.900 -0.000 0.000 0.990 33 G CA 0.045 45.145 45.100 -0.000 0.000 0.627 33 G HN 0.597 nan 8.290 nan 0.000 0.522 34 K N 1.446 121.863 120.400 0.029 0.000 2.395 34 K HA 0.261 4.581 4.320 -0.001 0.000 0.283 34 K C 0.668 177.298 176.600 0.050 0.000 1.068 34 K CA -0.109 56.205 56.287 0.045 0.000 1.039 34 K CB 0.157 32.700 32.500 0.072 0.000 0.924 34 K HN 0.338 nan 8.250 nan 0.000 0.468 35 K N 4.484 124.878 120.400 -0.010 0.000 2.368 35 K HA 0.015 4.334 4.320 -0.001 0.000 0.282 35 K C 0.058 176.664 176.600 0.010 0.000 1.035 35 K CA -0.226 56.002 56.287 -0.097 0.000 0.973 35 K CB 0.322 32.758 32.500 -0.107 0.000 0.957 35 K HN 0.628 nan 8.250 nan 0.000 0.474 36 F N 0.480 120.414 119.950 -0.028 0.000 2.746 36 F HA 0.470 4.997 4.527 -0.001 0.000 0.320 36 F C -0.663 175.150 175.800 0.021 0.000 1.097 36 F CA -0.830 57.168 58.000 -0.004 0.000 1.195 36 F CB 0.602 39.601 39.000 -0.001 0.000 1.056 36 F HN 0.434 nan 8.300 nan 0.000 0.562 37 D N -0.157 120.137 120.400 -0.178 0.000 2.884 37 D HA 0.399 5.039 4.640 -0.001 0.000 0.255 37 D C -1.665 174.530 176.300 -0.175 0.000 1.142 37 D CA -0.104 53.868 54.000 -0.047 0.000 0.726 37 D CB 1.674 42.602 40.800 0.213 0.000 1.436 37 D HN 0.059 nan 8.370 nan 0.000 0.441 38 S N 0.571 116.153 115.700 -0.197 0.000 2.586 38 S HA 0.380 4.850 4.470 -0.001 0.000 0.296 38 S C 0.686 175.078 174.600 -0.346 0.000 1.120 38 S CA 0.269 58.249 58.200 -0.366 0.000 0.927 38 S CB 0.663 63.728 63.200 -0.225 0.000 1.114 38 S HN 0.560 nan 8.310 nan 0.000 0.453 39 S N 4.711 120.087 115.700 -0.539 0.000 2.402 39 S HA -0.054 4.415 4.470 -0.001 0.000 0.229 39 S C 1.710 176.351 174.600 0.068 0.000 1.021 39 S CA 0.428 58.531 58.200 -0.161 0.000 0.974 39 S CB -0.394 62.762 63.200 -0.073 0.000 0.800 39 S HN 0.774 nan 8.310 nan 0.000 0.484 40 R N 1.461 121.946 120.500 -0.025 0.000 2.105 40 R HA -0.072 4.268 4.340 -0.001 0.000 0.239 40 R C 1.749 178.000 176.300 -0.083 0.000 1.135 40 R CA 1.599 57.594 56.100 -0.174 0.000 0.967 40 R CB -0.496 29.639 30.300 -0.276 0.000 0.861 40 R HN 0.509 nan 8.270 nan 0.000 0.442 41 D N 0.319 120.675 120.400 -0.075 0.000 2.097 41 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 41 D C 1.793 178.087 176.300 -0.011 0.000 0.984 41 D CA 1.149 55.120 54.000 -0.048 0.000 0.826 41 D CB -0.106 40.662 40.800 -0.054 0.000 0.973 41 D HN 0.198 nan 8.370 nan 0.000 0.460 42 R N 0.354 120.858 120.500 0.007 0.000 2.276 42 R HA 0.044 4.383 4.340 -0.001 0.000 0.203 42 R C 0.471 176.807 176.300 0.061 0.000 1.017 42 R CA 0.081 56.201 56.100 0.034 0.000 1.010 42 R CB -0.219 30.108 30.300 0.044 0.000 0.900 42 R HN 0.247 nan 8.270 nan 0.000 0.469 43 N N 0.509 119.260 118.700 0.086 0.000 2.714 43 N HA -0.206 4.533 4.740 -0.001 0.000 0.250 43 N C -0.815 174.789 175.510 0.157 0.000 1.117 43 N CA 0.615 53.739 53.050 0.123 0.000 0.719 43 N CB -0.271 38.253 38.487 0.062 0.000 1.081 43 N HN 0.142 nan 8.380 nan 0.000 0.557 44 K N 0.928 121.426 120.400 0.162 0.000 2.579 44 K HA 0.388 4.707 4.320 -0.001 0.000 0.250 44 K C -2.814 173.790 176.600 0.007 0.000 0.952 44 K CA -1.726 54.612 56.287 0.085 0.000 0.857 44 K CB 1.546 34.092 32.500 0.077 0.000 1.123 44 K HN -0.191 nan 8.250 nan 0.000 0.433 45 P HA -0.071 nan 4.420 nan 0.000 0.269 45 P C -1.146 176.178 177.300 0.040 0.000 1.211 45 P CA 0.019 62.930 63.100 -0.315 0.000 0.781 45 P CB 0.257 31.808 31.700 -0.249 0.000 0.877 46 F N 2.188 122.143 119.950 0.007 0.000 2.444 46 F HA 0.426 4.953 4.527 -0.000 0.000 0.342 46 F C -0.038 175.890 175.800 0.214 0.000 1.121 46 F CA -0.568 57.531 58.000 0.166 0.000 0.997 46 F CB 1.135 40.346 39.000 0.352 0.000 1.130 46 F HN 0.066 nan 8.300 nan 0.000 0.454 47 K N 6.616 126.728 120.400 -0.480 0.000 2.203 47 K HA 0.675 4.994 4.320 -0.001 0.000 0.251 47 K C -1.488 174.864 176.600 -0.413 0.000 0.944 47 K CA -0.744 55.374 56.287 -0.282 0.000 0.829 47 K CB 2.387 34.784 32.500 -0.172 0.000 1.125 47 K HN 0.591 nan 8.250 nan 0.000 0.430 48 F N -0.937 118.816 119.950 -0.328 0.000 2.807 48 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 48 F C -1.946 173.819 175.800 -0.058 0.000 1.162 48 F CA -1.308 56.565 58.000 -0.212 0.000 0.910 48 F CB 1.153 40.076 39.000 -0.128 0.000 1.314 48 F HN 0.397 nan 8.300 nan 0.000 0.454 49 M N 3.455 122.888 119.600 -0.278 0.000 2.311 49 M HA 0.569 5.048 4.480 -0.001 0.000 0.325 49 M C -1.507 174.632 176.300 -0.267 0.000 1.061 49 M CA -0.788 54.303 55.300 -0.348 0.000 0.957 49 M CB 1.607 34.127 32.600 -0.132 0.000 1.646 49 M HN 0.744 nan 8.290 nan 0.000 0.434 50 L N 3.254 124.286 121.223 -0.319 0.000 2.452 50 L HA 0.329 4.668 4.340 -0.001 0.000 0.267 50 L C 1.326 178.197 176.870 0.002 0.000 1.188 50 L CA 0.807 55.601 54.840 -0.078 0.000 0.821 50 L CB 0.730 42.745 42.059 -0.074 0.000 1.102 50 L HN 1.073 nan 8.230 nan 0.000 0.470 51 G N 0.960 109.794 108.800 0.058 0.000 2.220 51 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.269 51 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.269 51 G C 0.956 175.877 174.900 0.035 0.000 0.977 51 G CA 0.274 45.398 45.100 0.040 0.000 0.634 51 G HN 0.589 nan 8.290 nan 0.000 0.539 52 K N -0.106 120.322 120.400 0.047 0.000 2.404 52 K HA 0.224 4.543 4.320 -0.001 0.000 0.194 52 K C 1.329 177.960 176.600 0.051 0.000 1.023 52 K CA 0.630 56.941 56.287 0.040 0.000 1.094 52 K CB 0.362 32.883 32.500 0.035 0.000 0.841 52 K HN 0.430 nan 8.250 nan 0.000 0.523 53 Q N 0.087 119.927 119.800 0.067 0.000 2.494 53 Q HA -0.197 4.142 4.340 -0.001 0.000 0.266 53 Q C 0.487 176.519 176.000 0.053 0.000 1.053 53 Q CA 0.974 56.807 55.803 0.051 0.000 1.029 53 Q CB -2.130 26.622 28.738 0.023 0.000 1.423 53 Q HN 0.464 nan 8.270 nan 0.000 0.516 54 E N -1.127 119.131 120.200 0.097 0.000 2.152 54 E HA 0.013 4.363 4.350 -0.001 0.000 0.192 54 E C 0.891 177.508 176.600 0.028 0.000 0.983 54 E CA 1.174 57.627 56.400 0.089 0.000 0.818 54 E CB 0.335 30.134 29.700 0.165 0.000 0.758 54 E HN 0.412 nan 8.360 nan 0.000 0.467 55 V N -0.794 119.123 119.914 0.006 0.000 2.960 55 V HA 0.380 4.500 4.120 -0.001 0.000 0.315 55 V C 0.346 176.355 176.094 -0.141 0.000 1.087 55 V CA -1.497 60.691 62.300 -0.187 0.000 0.982 55 V CB 1.430 32.992 31.823 -0.435 0.000 1.039 55 V HN 0.137 nan 8.190 nan 0.000 0.437 56 I N -0.642 119.782 120.570 -0.243 0.000 3.141 56 I HA 0.142 4.312 4.170 -0.001 0.000 0.295 56 I C 1.706 177.781 176.117 -0.071 0.000 1.252 56 I CA 0.069 61.257 61.300 -0.187 0.000 1.406 56 I CB 0.159 37.951 38.000 -0.346 0.000 1.333 56 I HN 0.909 nan 8.210 nan 0.000 0.594 57 R N 3.243 123.700 120.500 -0.072 0.000 2.105 57 R HA -0.127 4.213 4.340 -0.001 0.000 0.239 57 R C 2.139 178.530 176.300 0.152 0.000 1.135 57 R CA 1.929 58.006 56.100 -0.038 0.000 0.967 57 R CB -0.801 29.327 30.300 -0.286 0.000 0.861 57 R HN 1.031 nan 8.270 nan 0.000 0.442 58 G N -0.207 108.730 108.800 0.228 0.000 2.469 58 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 58 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 58 G C 0.796 175.808 174.900 0.187 0.000 1.136 58 G CA 0.810 46.078 45.100 0.281 0.000 0.759 58 G HN 0.412 nan 8.290 nan 0.000 0.562 59 W N 0.425 121.651 121.300 -0.124 0.000 2.443 59 W HA 0.223 4.882 4.660 -0.001 0.000 0.296 59 W C 2.563 179.082 176.519 -0.001 0.000 1.202 59 W CA 0.850 58.101 57.345 -0.157 0.000 1.312 59 W CB -0.312 28.935 29.460 -0.355 0.000 1.120 59 W HN 0.261 nan 8.180 nan 0.000 0.536 60 E N 0.560 120.920 120.200 0.266 0.000 2.023 60 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 60 E C 1.867 178.570 176.600 0.170 0.000 1.003 60 E CA 2.190 58.728 56.400 0.230 0.000 0.809 60 E CB -0.189 29.601 29.700 0.149 0.000 0.755 60 E HN 0.268 nan 8.360 nan 0.000 0.449 61 E N -0.942 119.348 120.200 0.151 0.000 2.046 61 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 61 E C 2.072 178.718 176.600 0.077 0.000 0.982 61 E CA 0.742 57.215 56.400 0.121 0.000 0.800 61 E CB -0.308 29.496 29.700 0.174 0.000 0.756 61 E HN 0.404 nan 8.360 nan 0.000 0.449 62 G N 1.108 109.940 108.800 0.053 0.000 2.480 62 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 62 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 62 G C 1.724 176.606 174.900 -0.031 0.000 1.200 62 G CA 1.071 46.156 45.100 -0.026 0.000 0.782 62 G HN 0.147 nan 8.290 nan 0.000 0.554 63 V N 1.692 121.591 119.914 -0.026 0.000 2.594 63 V HA -0.090 4.029 4.120 -0.001 0.000 0.253 63 V C 3.253 179.406 176.094 0.099 0.000 1.069 63 V CA 1.720 64.037 62.300 0.027 0.000 1.082 63 V CB -0.767 31.149 31.823 0.155 0.000 0.680 63 V HN 0.497 nan 8.190 nan 0.000 0.469 64 A N -0.607 122.276 122.820 0.104 0.000 2.070 64 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 64 A C 2.117 179.755 177.584 0.090 0.000 1.159 64 A CA 1.512 53.607 52.037 0.096 0.000 0.656 64 A CB -0.338 18.706 19.000 0.073 0.000 0.800 64 A HN 0.657 nan 8.150 nan 0.000 0.453 65 Q N -1.049 118.792 119.800 0.068 0.000 2.392 65 Q HA 0.248 4.587 4.340 -0.001 0.000 0.203 65 Q C 0.082 176.203 176.000 0.201 0.000 0.917 65 Q CA -0.091 55.742 55.803 0.051 0.000 0.939 65 Q CB 0.128 28.867 28.738 0.002 0.000 1.063 65 Q HN 0.647 nan 8.270 nan 0.000 0.516 66 M N 0.929 120.646 119.600 0.196 0.000 2.274 66 M HA 0.172 4.651 4.480 -0.001 0.000 0.344 66 M C 0.134 176.554 176.300 0.200 0.000 1.161 66 M CA -0.356 55.050 55.300 0.177 0.000 1.126 66 M CB 1.427 34.069 32.600 0.070 0.000 1.522 66 M HN -0.056 nan 8.290 nan 0.000 0.461 67 S N 1.325 117.040 115.700 0.025 0.000 2.681 67 S HA 0.607 5.077 4.470 -0.001 0.000 0.299 67 S C -0.284 174.229 174.600 -0.146 0.000 1.113 67 S CA -1.075 56.954 58.200 -0.286 0.000 1.013 67 S CB 1.261 64.094 63.200 -0.612 0.000 1.076 67 S HN 0.465 nan 8.310 nan 0.000 0.534 68 V N 2.266 122.081 119.914 -0.164 0.000 2.617 68 V HA 0.429 4.548 4.120 -0.001 0.000 0.304 68 V C 1.729 177.785 176.094 -0.063 0.000 1.040 68 V CA 1.565 63.815 62.300 -0.083 0.000 1.149 68 V CB -0.319 31.456 31.823 -0.079 0.000 0.914 68 V HN 1.554 nan 8.190 nan 0.000 0.487 69 G N 3.179 111.965 108.800 -0.024 0.000 2.234 69 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.235 69 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.235 69 G C 0.353 175.251 174.900 -0.004 0.000 0.997 69 G CA 0.351 45.445 45.100 -0.011 0.000 0.623 69 G HN 0.798 nan 8.290 nan 0.000 0.514 70 Q N 0.524 120.319 119.800 -0.009 0.000 2.340 70 Q HA 0.545 4.885 4.340 -0.001 0.000 0.249 70 Q C 0.173 176.181 176.000 0.013 0.000 0.957 70 Q CA -0.432 55.372 55.803 0.002 0.000 0.882 70 Q CB 0.452 29.193 28.738 0.005 0.000 1.235 70 Q HN 0.472 nan 8.270 nan 0.000 0.439 71 R N 1.973 122.480 120.500 0.012 0.000 2.476 71 R HA 0.689 5.029 4.340 -0.001 0.000 0.305 71 R C -1.887 174.416 176.300 0.005 0.000 0.965 71 R CA -0.196 55.912 56.100 0.014 0.000 0.867 71 R CB 1.447 31.758 30.300 0.018 0.000 1.176 71 R HN 0.671 nan 8.270 nan 0.000 0.447 72 A N 3.623 126.439 122.820 -0.006 0.000 2.485 72 A HA 0.504 4.824 4.320 -0.001 0.000 0.292 72 A C -1.464 176.112 177.584 -0.013 0.000 1.147 72 A CA -0.887 51.143 52.037 -0.012 0.000 0.750 72 A CB 1.683 20.670 19.000 -0.021 0.000 1.331 72 A HN 0.661 nan 8.150 nan 0.000 0.419 73 K N 1.019 121.415 120.400 -0.007 0.000 2.293 73 K HA 0.558 4.877 4.320 -0.001 0.000 0.267 73 K C -1.783 174.818 176.600 0.002 0.000 1.010 73 K CA -0.481 55.810 56.287 0.007 0.000 0.875 73 K CB 0.522 33.027 32.500 0.009 0.000 1.106 73 K HN 0.436 nan 8.250 nan 0.000 0.450 74 L N 3.796 125.030 121.223 0.019 0.000 2.272 74 L HA 0.305 4.644 4.340 -0.001 0.000 0.289 74 L C -0.390 176.531 176.870 0.085 0.000 1.032 74 L CA 0.007 54.854 54.840 0.012 0.000 0.810 74 L CB 1.759 43.774 42.059 -0.073 0.000 1.205 74 L HN 0.598 nan 8.230 nan 0.000 0.422 75 T N 5.294 119.875 114.554 0.045 0.000 2.801 75 T HA 0.576 4.926 4.350 -0.001 0.000 0.306 75 T C 0.140 174.865 174.700 0.041 0.000 1.020 75 T CA -0.161 61.973 62.100 0.058 0.000 0.948 75 T CB 0.129 69.011 68.868 0.024 0.000 0.962 75 T HN 0.232 nan 8.240 nan 0.000 0.465 76 I N 3.305 123.936 120.570 0.101 0.000 2.354 76 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 76 I C 0.999 177.156 176.117 0.067 0.000 0.989 76 I CA -0.791 60.555 61.300 0.077 0.000 1.188 76 I CB 1.461 39.561 38.000 0.166 0.000 1.342 76 I HN 0.594 nan 8.210 nan 0.000 0.457 77 S N 5.653 121.356 115.700 0.006 0.000 2.579 77 S HA 0.223 4.693 4.470 -0.001 0.000 0.275 77 S C -1.901 172.761 174.600 0.105 0.000 1.345 77 S CA -0.978 57.246 58.200 0.039 0.000 1.031 77 S CB 0.768 63.966 63.200 -0.003 0.000 0.892 77 S HN 0.405 nan 8.310 nan 0.000 0.529 78 P HA -0.097 nan 4.420 nan 0.000 0.218 78 P C 0.637 178.012 177.300 0.125 0.000 1.146 78 P CA 1.166 64.335 63.100 0.114 0.000 0.813 78 P CB -0.046 31.743 31.700 0.148 0.000 0.778 79 D N -2.001 118.505 120.400 0.177 0.000 2.149 79 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 79 D C 1.164 177.586 176.300 0.203 0.000 0.990 79 D CA 1.322 55.446 54.000 0.206 0.000 0.839 79 D CB -0.576 40.398 40.800 0.291 0.000 0.948 79 D HN 0.283 nan 8.370 nan 0.000 0.460 80 Y N -0.325 119.963 120.300 -0.019 0.000 2.457 80 Y HA 0.440 4.990 4.550 -0.001 0.000 0.263 80 Y C 1.214 177.045 175.900 -0.116 0.000 1.164 80 Y CA -0.386 57.689 58.100 -0.042 0.000 1.274 80 Y CB 0.068 38.520 38.460 -0.014 0.000 1.097 80 Y HN -0.094 nan 8.280 nan 0.000 0.523 81 A N -1.278 121.526 122.820 -0.028 0.000 3.132 81 A HA 0.328 4.648 4.320 -0.001 0.000 0.202 81 A C -0.115 177.170 177.584 -0.497 0.000 1.689 81 A CA -0.033 51.800 52.037 -0.341 0.000 1.770 81 A CB -0.334 18.547 19.000 -0.199 0.000 1.510 81 A HN 0.097 nan 8.150 nan 0.000 0.470 82 Y N 1.068 121.388 120.300 0.034 0.000 2.607 82 Y HA 0.422 4.972 4.550 -0.001 0.000 0.266 82 Y C 1.682 177.580 175.900 -0.004 0.000 1.178 82 Y CA -0.222 57.878 58.100 -0.000 0.000 1.226 82 Y CB -0.569 37.879 38.460 -0.020 0.000 1.144 82 Y HN 0.905 nan 8.280 nan 0.000 0.528 83 G N 1.459 110.321 108.800 0.103 0.000 2.574 83 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.295 83 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.295 83 G C 1.456 176.362 174.900 0.010 0.000 1.300 83 G CA 0.641 45.794 45.100 0.088 0.000 0.944 83 G HN 0.567 nan 8.290 nan 0.000 0.551 84 A N -2.086 120.727 122.820 -0.012 0.000 2.067 84 A HA 0.191 4.511 4.320 -0.001 0.000 0.219 84 A C 2.551 180.007 177.584 -0.213 0.000 1.158 84 A CA 2.739 54.635 52.037 -0.236 0.000 0.661 84 A CB -0.680 18.349 19.000 0.048 0.000 0.801 84 A HN 1.157 nan 8.150 nan 0.000 0.452 85 T N -0.617 113.894 114.554 -0.071 0.000 2.770 85 T HA 0.353 4.702 4.350 -0.001 0.000 0.263 85 T C 1.472 176.139 174.700 -0.056 0.000 1.039 85 T CA 1.166 63.236 62.100 -0.049 0.000 1.142 85 T CB -0.733 68.135 68.868 -0.000 0.000 0.868 85 T HN 1.487 nan 8.240 nan 0.000 0.435 86 G N 0.976 109.781 108.800 0.008 0.000 2.645 86 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.246 86 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.246 86 G C -0.494 174.385 174.900 -0.035 0.000 1.322 86 G CA 0.041 45.157 45.100 0.027 0.000 0.898 86 G HN 0.750 nan 8.290 nan 0.000 0.573 87 H N 1.216 120.130 119.070 -0.260 0.000 2.866 87 H HA 0.565 5.121 4.556 -0.001 0.000 0.287 87 H C -2.313 172.884 175.328 -0.218 0.000 1.106 87 H CA -1.393 54.453 56.048 -0.338 0.000 1.396 87 H CB 1.128 30.542 29.762 -0.581 0.000 1.469 87 H HN 0.397 nan 8.280 nan 0.000 0.500 88 P HA -0.114 nan 4.420 nan 0.000 0.255 88 P C 0.962 178.119 177.300 -0.238 0.000 1.123 88 P CA 2.303 65.238 63.100 -0.276 0.000 0.766 88 P CB 0.216 31.743 31.700 -0.287 0.000 0.705 89 G N 2.411 111.126 108.800 -0.143 0.000 2.212 89 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.266 89 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.266 89 G C 0.695 175.549 174.900 -0.076 0.000 0.978 89 G CA 0.476 45.517 45.100 -0.098 0.000 0.632 89 G HN 0.525 nan 8.290 nan 0.000 0.537 90 I N -0.774 119.739 120.570 -0.094 0.000 3.669 90 I HA 0.334 4.503 4.170 -0.001 0.000 0.255 90 I C 0.314 176.335 176.117 -0.159 0.000 1.144 90 I CA -0.091 61.160 61.300 -0.082 0.000 1.447 90 I CB 0.151 38.135 38.000 -0.028 0.000 1.622 90 I HN -0.085 nan 8.210 nan 0.000 0.435 91 I N 2.843 123.310 120.570 -0.172 0.000 2.362 91 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 91 I C -2.495 173.569 176.117 -0.090 0.000 0.994 91 I CA -2.511 58.683 61.300 -0.177 0.000 1.158 91 I CB 0.350 38.267 38.000 -0.139 0.000 1.315 91 I HN -0.184 nan 8.210 nan 0.000 0.451 92 P HA 0.332 nan 4.420 nan 0.000 0.275 92 P C -2.609 174.652 177.300 -0.065 0.000 1.266 92 P CA -1.232 61.835 63.100 -0.054 0.000 0.793 92 P CB -0.180 31.504 31.700 -0.027 0.000 1.074 93 P HA 0.152 nan 4.420 nan 0.000 0.277 93 P C -0.597 176.543 177.300 -0.267 0.000 1.240 93 P CA 0.285 63.196 63.100 -0.316 0.000 0.798 93 P CB -0.021 31.398 31.700 -0.468 0.000 0.979 94 H N -1.539 117.561 119.070 0.051 0.000 2.791 94 H HA -0.183 4.372 4.556 -0.001 0.000 0.302 94 H C 0.023 175.380 175.328 0.048 0.000 1.198 94 H CA 0.666 56.742 56.048 0.047 0.000 1.145 94 H CB -2.119 27.663 29.762 0.035 0.000 1.385 94 H HN 0.514 nan 8.280 nan 0.000 0.409 95 A N 0.968 123.853 122.820 0.108 0.000 2.328 95 A HA 0.480 4.800 4.320 -0.001 0.000 0.284 95 A C 0.722 178.366 177.584 0.099 0.000 1.160 95 A CA -0.091 52.000 52.037 0.091 0.000 0.818 95 A CB 0.667 19.701 19.000 0.056 0.000 1.087 95 A HN 0.237 nan 8.150 nan 0.000 0.504 96 T N 3.463 118.073 114.554 0.094 0.000 2.817 96 T HA 0.507 4.856 4.350 -0.001 0.000 0.293 96 T C -0.043 174.728 174.700 0.118 0.000 0.964 96 T CA 0.129 62.287 62.100 0.096 0.000 1.085 96 T CB 0.091 69.004 68.868 0.074 0.000 0.921 96 T HN 0.440 nan 8.240 nan 0.000 0.502 97 L N 2.889 124.210 121.223 0.164 0.000 2.330 97 L HA 0.758 5.097 4.340 -0.001 0.000 0.271 97 L C -0.562 176.434 176.870 0.210 0.000 1.013 97 L CA -1.202 53.772 54.840 0.222 0.000 0.816 97 L CB 1.850 44.143 42.059 0.390 0.000 1.287 97 L HN 0.274 nan 8.230 nan 0.000 0.435 98 V N 2.290 122.261 119.914 0.095 0.000 2.483 98 V HA 0.451 4.570 4.120 -0.001 0.000 0.297 98 V C -0.944 175.119 176.094 -0.051 0.000 1.027 98 V CA -0.301 62.046 62.300 0.077 0.000 0.855 98 V CB 1.735 33.574 31.823 0.028 0.000 0.995 98 V HN 0.378 nan 8.190 nan 0.000 0.424 99 F N 2.842 122.837 119.950 0.075 0.000 2.469 99 F HA 0.486 5.012 4.527 -0.001 0.000 0.332 99 F C 0.220 176.022 175.800 0.004 0.000 1.103 99 F CA -0.781 57.265 58.000 0.075 0.000 0.979 99 F CB 1.717 40.794 39.000 0.129 0.000 1.137 99 F HN 0.398 nan 8.300 nan 0.000 0.463 100 D N 3.367 123.875 120.400 0.181 0.000 2.443 100 D HA 0.278 4.918 4.640 -0.001 0.000 0.221 100 D C -1.300 175.084 176.300 0.141 0.000 1.097 100 D CA -0.002 54.056 54.000 0.098 0.000 0.865 100 D CB 1.249 42.075 40.800 0.043 0.000 1.034 100 D HN 0.357 nan 8.370 nan 0.000 0.511 101 V N 3.281 123.230 119.914 0.059 0.000 2.495 101 V HA 0.506 4.626 4.120 -0.001 0.000 0.298 101 V C -0.898 175.216 176.094 0.033 0.000 1.031 101 V CA -0.718 61.602 62.300 0.033 0.000 0.871 101 V CB 1.779 33.440 31.823 -0.270 0.000 0.988 101 V HN 0.520 nan 8.190 nan 0.000 0.432 102 E N 5.061 125.325 120.200 0.106 0.000 2.129 102 E HA 0.382 4.732 4.350 -0.001 0.000 0.268 102 E C -1.395 175.276 176.600 0.119 0.000 0.900 102 E CA -0.972 55.487 56.400 0.098 0.000 0.755 102 E CB 1.758 31.529 29.700 0.118 0.000 1.117 102 E HN 0.745 nan 8.360 nan 0.000 0.410 103 L N 6.788 128.058 121.223 0.078 0.000 2.295 103 L HA 0.192 4.531 4.340 -0.001 0.000 0.288 103 L C 0.047 176.959 176.870 0.071 0.000 1.079 103 L CA 0.428 55.320 54.840 0.086 0.000 0.830 103 L CB 0.257 42.350 42.059 0.056 0.000 1.200 103 L HN 0.813 nan 8.230 nan 0.000 0.438 104 L N 4.455 125.732 121.223 0.089 0.000 2.049 104 L HA 0.099 4.438 4.340 -0.001 0.000 0.203 104 L C 0.869 177.761 176.870 0.037 0.000 1.074 104 L CA 0.873 55.754 54.840 0.069 0.000 0.749 104 L CB -0.424 41.685 42.059 0.083 0.000 0.907 104 L HN 0.698 nan 8.230 nan 0.000 0.439 105 K N -0.876 119.544 120.400 0.033 0.000 2.556 105 K HA 0.615 4.934 4.320 -0.001 0.000 0.289 105 K C -1.458 175.143 176.600 0.001 0.000 1.040 105 K CA -0.867 55.426 56.287 0.009 0.000 0.894 105 K CB 1.714 34.218 32.500 0.006 0.000 1.547 105 K HN -0.154 nan 8.250 nan 0.000 0.417 106 L N 1.321 122.534 121.223 -0.016 0.000 2.385 106 L HA 0.494 4.834 4.340 -0.001 0.000 0.273 106 L C -0.736 176.116 176.870 -0.031 0.000 0.990 106 L CA -0.488 54.334 54.840 -0.030 0.000 0.821 106 L CB 2.066 44.105 42.059 -0.033 0.000 1.279 106 L HN 0.898 nan 8.230 nan 0.000 0.412 107 E N 0.000 120.175 120.200 -0.041 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 107 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440