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 1b4f_1_E DATA FIRST_RESID 6 DATA SEQUENCE PDYTSFNTVD EWLEAIKMGQ YKESFANAGF TSFDVVSQMM MEDILRVGVT DATA SEQUENCE LAGHQKKILN SIQVMRAQMN QIQS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P C 0.000 177.015 177.300 -0.474 0.000 0.000 6 P CA 0.000 62.909 63.100 -0.318 0.000 0.000 6 P CB 0.000 31.535 31.700 -0.274 0.000 0.000 7 D N -0.112 120.005 120.400 -0.472 0.000 2.414 7 D HA 0.305 4.945 4.640 -0.000 0.000 0.232 7 D C -0.772 175.298 176.300 -0.384 0.000 1.070 7 D CA -0.193 53.594 54.000 -0.356 0.000 0.839 7 D CB 0.440 41.152 40.800 -0.148 0.000 1.079 7 D HN 0.262 nan 8.370 nan 0.000 0.521 8 Y N 1.221 121.514 120.300 -0.012 0.000 2.485 8 Y HA 0.154 4.704 4.550 0.000 0.000 0.260 8 Y C 1.031 176.906 175.900 -0.041 0.000 1.173 8 Y CA -0.361 57.720 58.100 -0.031 0.000 1.252 8 Y CB -0.183 38.262 38.460 -0.025 0.000 1.123 8 Y HN 0.209 nan 8.280 nan 0.000 0.524 9 T N 1.001 115.610 114.554 0.091 0.000 2.819 9 T HA 0.042 4.392 4.350 -0.000 0.000 0.282 9 T C 0.390 175.072 174.700 -0.030 0.000 1.013 9 T CA 0.736 62.886 62.100 0.084 0.000 1.159 9 T CB 0.273 69.218 68.868 0.129 0.000 1.007 9 T HN 0.193 nan 8.240 nan 0.000 0.514 10 S N 1.987 117.659 115.700 -0.045 0.000 2.570 10 S HA 0.860 5.330 4.470 -0.000 0.000 0.286 10 S C -1.439 173.081 174.600 -0.133 0.000 1.099 10 S CA -0.938 57.095 58.200 -0.279 0.000 0.913 10 S CB 0.652 63.768 63.200 -0.140 0.000 1.085 10 S HN 0.557 nan 8.310 nan 0.000 0.480 11 F N 1.496 121.505 119.950 0.099 0.000 2.665 11 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 11 F C 0.107 176.008 175.800 0.169 0.000 1.112 11 F CA -0.992 57.099 58.000 0.151 0.000 0.972 11 F CB 0.707 39.849 39.000 0.237 0.000 1.295 11 F HN 0.403 nan 8.300 nan 0.000 0.440 12 N N -0.228 118.708 118.700 0.392 0.000 2.294 12 N HA 0.094 4.834 4.740 -0.000 0.000 0.186 12 N C 0.075 175.819 175.510 0.389 0.000 1.107 12 N CA 0.931 54.171 53.050 0.316 0.000 0.884 12 N CB 1.018 39.611 38.487 0.176 0.000 1.030 12 N HN 0.879 nan 8.380 nan 0.000 0.482 13 T N -3.574 111.217 114.554 0.395 0.000 2.864 13 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 13 T C 1.308 176.095 174.700 0.146 0.000 1.082 13 T CA -0.652 61.565 62.100 0.195 0.000 1.009 13 T CB 1.611 70.541 68.868 0.105 0.000 1.234 13 T HN -0.286 nan 8.240 nan 0.000 0.526 14 V N 0.986 120.771 119.914 -0.215 0.000 2.407 14 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 14 V C 2.390 178.555 176.094 0.119 0.000 1.055 14 V CA 2.089 64.291 62.300 -0.164 0.000 1.049 14 V CB -0.855 30.848 31.823 -0.201 0.000 0.662 14 V HN 0.873 nan 8.190 nan 0.000 0.455 15 D N 0.116 120.554 120.400 0.064 0.000 2.092 15 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 15 D C 2.258 178.594 176.300 0.059 0.000 0.994 15 D CA 1.473 55.498 54.000 0.042 0.000 0.828 15 D CB -0.189 40.638 40.800 0.045 0.000 0.963 15 D HN 0.555 nan 8.370 nan 0.000 0.450 16 E N -0.672 119.613 120.200 0.142 0.000 2.204 16 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 16 E C 1.916 178.612 176.600 0.161 0.000 0.990 16 E CA 0.517 57.026 56.400 0.181 0.000 0.821 16 E CB -0.121 29.753 29.700 0.289 0.000 0.750 16 E HN 0.420 nan 8.360 nan 0.000 0.477 17 W N 1.250 122.487 121.300 -0.104 0.000 2.409 17 W HA -0.064 4.596 4.660 -0.000 0.000 0.299 17 W C 1.555 177.879 176.519 -0.325 0.000 1.203 17 W CA 0.837 57.879 57.345 -0.505 0.000 1.298 17 W CB -0.219 28.933 29.460 -0.514 0.000 1.127 17 W HN -0.088 nan 8.180 nan 0.000 0.528 18 L N 0.827 121.790 121.223 -0.434 0.000 2.083 18 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 18 L C 2.420 179.027 176.870 -0.439 0.000 1.083 18 L CA 1.862 56.295 54.840 -0.679 0.000 0.752 18 L CB -0.790 40.971 42.059 -0.496 0.000 0.899 18 L HN 0.074 nan 8.230 nan 0.000 0.433 19 E N 0.016 120.068 120.200 -0.247 0.000 2.106 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 19 E C 2.325 178.829 176.600 -0.161 0.000 0.984 19 E CA 1.005 57.307 56.400 -0.163 0.000 0.806 19 E CB -0.169 29.492 29.700 -0.065 0.000 0.750 19 E HN 0.494 nan 8.360 nan 0.000 0.458 20 A N 1.816 124.541 122.820 -0.158 0.000 1.972 20 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 20 A C 2.142 179.617 177.584 -0.183 0.000 1.169 20 A CA 1.155 53.137 52.037 -0.092 0.000 0.635 20 A CB -0.741 18.294 19.000 0.058 0.000 0.810 20 A HN 0.411 nan 8.150 nan 0.000 0.446 21 I N -5.549 114.796 120.570 -0.374 0.000 3.855 21 I HA 0.214 4.384 4.170 -0.000 0.000 0.327 21 I C -0.198 175.745 176.117 -0.290 0.000 1.359 21 I CA -0.240 60.854 61.300 -0.344 0.000 1.142 21 I CB 0.199 37.886 38.000 -0.521 0.000 1.041 21 I HN -0.029 nan 8.210 nan 0.000 0.403 22 K N 0.933 121.186 120.400 -0.245 0.000 3.129 22 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 22 K C 0.223 176.667 176.600 -0.261 0.000 1.123 22 K CA 0.749 56.911 56.287 -0.208 0.000 0.800 22 K CB -1.748 30.657 32.500 -0.158 0.000 1.238 22 K HN 0.528 nan 8.250 nan 0.000 0.492 23 M N -0.998 118.419 119.600 -0.305 0.000 2.685 23 M HA 0.123 4.603 4.480 -0.000 0.000 0.355 23 M C 1.650 177.807 176.300 -0.238 0.000 1.197 23 M CA 0.470 55.611 55.300 -0.265 0.000 0.947 23 M CB 0.496 32.946 32.600 -0.250 0.000 1.346 23 M HN 0.210 nan 8.290 nan 0.000 0.516 24 G N 1.390 110.044 108.800 -0.243 0.000 2.501 24 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 24 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 24 G C 1.302 176.081 174.900 -0.201 0.000 1.114 24 G CA 0.658 45.642 45.100 -0.194 0.000 0.757 24 G HN 0.712 nan 8.290 nan 0.000 0.559 25 Q N -0.861 118.745 119.800 -0.323 0.000 2.437 25 Q HA -0.060 4.280 4.340 -0.000 0.000 0.210 25 Q C 1.167 176.931 176.000 -0.394 0.000 0.972 25 Q CA 0.809 56.382 55.803 -0.383 0.000 0.903 25 Q CB -0.309 28.119 28.738 -0.517 0.000 0.967 25 Q HN 0.545 nan 8.270 nan 0.000 0.486 26 Y N 0.739 121.021 120.300 -0.029 0.000 2.468 26 Y HA 0.283 4.833 4.550 -0.000 0.000 0.268 26 Y C 1.597 177.558 175.900 0.101 0.000 1.177 26 Y CA -0.497 57.650 58.100 0.079 0.000 1.265 26 Y CB 0.338 38.879 38.460 0.135 0.000 1.103 26 Y HN 0.018 nan 8.280 nan 0.000 0.522 27 K N 0.668 121.118 120.400 0.083 0.000 2.032 27 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 27 K C 1.947 178.646 176.600 0.166 0.000 1.048 27 K CA 1.981 58.312 56.287 0.072 0.000 0.927 27 K CB -0.011 32.495 32.500 0.010 0.000 0.712 27 K HN 0.366 nan 8.250 nan 0.000 0.441 28 E N 0.120 120.401 120.200 0.136 0.000 2.106 28 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 28 E C 1.798 178.511 176.600 0.188 0.000 0.984 28 E CA 1.068 57.548 56.400 0.134 0.000 0.806 28 E CB 0.192 29.943 29.700 0.085 0.000 0.750 28 E HN 0.124 nan 8.360 nan 0.000 0.458 29 S N -0.054 115.799 115.700 0.255 0.000 2.382 29 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 29 S C 1.476 176.259 174.600 0.304 0.000 1.027 29 S CA 0.805 59.163 58.200 0.263 0.000 0.991 29 S CB -0.285 63.106 63.200 0.319 0.000 0.823 29 S HN 0.258 nan 8.310 nan 0.000 0.469 30 F N 1.932 121.993 119.950 0.184 0.000 2.102 30 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 30 F C 2.576 178.495 175.800 0.197 0.000 1.105 30 F CA 0.802 58.947 58.000 0.242 0.000 1.239 30 F CB -0.966 38.162 39.000 0.214 0.000 0.991 30 F HN 0.174 nan 8.300 nan 0.000 0.474 31 A N -0.145 122.866 122.820 0.318 0.000 1.933 31 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 31 A C 1.950 179.585 177.584 0.084 0.000 1.175 31 A CA 1.968 54.103 52.037 0.164 0.000 0.628 31 A CB -1.104 17.970 19.000 0.123 0.000 0.814 31 A HN 0.530 nan 8.150 nan 0.000 0.444 32 N N -0.112 118.644 118.700 0.093 0.000 2.309 32 N HA 0.005 4.745 4.740 -0.000 0.000 0.182 32 N C 1.487 176.997 175.510 0.001 0.000 1.018 32 N CA 0.710 53.786 53.050 0.043 0.000 0.876 32 N CB -0.141 38.379 38.487 0.056 0.000 0.972 32 N HN 0.493 nan 8.380 nan 0.000 0.434 33 A N 0.191 123.014 122.820 0.005 0.000 2.251 33 A HA 0.376 4.696 4.320 -0.000 0.000 0.209 33 A C 1.534 178.910 177.584 -0.347 0.000 1.187 33 A CA 0.627 52.604 52.037 -0.099 0.000 0.823 33 A CB -0.155 18.869 19.000 0.039 0.000 0.846 33 A HN 0.314 nan 8.150 nan 0.000 0.486 34 G N -1.820 106.830 108.800 -0.250 0.000 2.175 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 34 G C -0.059 174.585 174.900 -0.427 0.000 0.982 34 G CA 0.076 44.972 45.100 -0.339 0.000 0.641 34 G HN 0.359 nan 8.290 nan 0.000 0.527 35 F N 2.616 122.555 119.950 -0.017 0.000 2.605 35 F HA 0.459 4.986 4.527 0.000 0.000 0.352 35 F C 1.706 177.535 175.800 0.049 0.000 1.236 35 F CA 0.456 58.458 58.000 0.003 0.000 1.267 35 F CB 0.633 39.604 39.000 -0.049 0.000 1.632 35 F HN 0.146 nan 8.300 nan 0.000 0.639 36 T N -3.407 111.183 114.554 0.060 0.000 3.044 36 T HA 0.235 4.585 4.350 -0.000 0.000 0.260 36 T C 0.434 175.072 174.700 -0.103 0.000 1.019 36 T CA 0.099 62.197 62.100 -0.003 0.000 0.921 36 T CB -0.099 68.757 68.868 -0.019 0.000 1.053 36 T HN 0.276 nan 8.240 nan 0.000 0.533 37 S N -0.398 115.237 115.700 -0.109 0.000 2.570 37 S HA 0.663 5.133 4.470 -0.000 0.000 0.286 37 S C -0.006 174.455 174.600 -0.233 0.000 1.099 37 S CA -0.846 57.242 58.200 -0.187 0.000 0.913 37 S CB 0.937 64.104 63.200 -0.056 0.000 1.085 37 S HN -0.071 nan 8.310 nan 0.000 0.480 38 F N 1.411 121.341 119.950 -0.033 0.000 2.234 38 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 38 F C 2.061 177.823 175.800 -0.064 0.000 1.087 38 F CA 0.995 58.928 58.000 -0.112 0.000 1.340 38 F CB -0.587 38.327 39.000 -0.143 0.000 1.031 38 F HN 0.570 nan 8.300 nan 0.000 0.500 39 D N -0.133 120.340 120.400 0.122 0.000 2.133 39 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 39 D C 2.483 178.824 176.300 0.069 0.000 1.001 39 D CA 1.644 55.691 54.000 0.078 0.000 0.844 39 D CB -0.775 40.057 40.800 0.053 0.000 0.944 39 D HN 0.282 nan 8.370 nan 0.000 0.447 40 V N 0.302 120.262 119.914 0.076 0.000 2.599 40 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 40 V C 2.349 178.537 176.094 0.157 0.000 1.046 40 V CA 0.631 63.007 62.300 0.127 0.000 1.065 40 V CB 0.179 32.090 31.823 0.148 0.000 0.703 40 V HN -0.031 nan 8.190 nan 0.000 0.464 41 V N 1.498 121.483 119.914 0.118 0.000 2.490 41 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 41 V C 2.759 178.851 176.094 -0.004 0.000 1.061 41 V CA 2.341 64.668 62.300 0.044 0.000 1.064 41 V CB -0.696 31.109 31.823 -0.030 0.000 0.670 41 V HN 0.823 nan 8.190 nan 0.000 0.461 42 S N -0.363 115.345 115.700 0.012 0.000 2.507 42 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 42 S C 1.615 176.222 174.600 0.012 0.000 0.988 42 S CA 1.066 59.266 58.200 0.001 0.000 0.944 42 S CB -0.287 62.918 63.200 0.009 0.000 0.762 42 S HN 0.758 nan 8.310 nan 0.000 0.526 43 Q N 0.013 119.827 119.800 0.023 0.000 2.319 43 Q HA 0.361 4.701 4.340 -0.000 0.000 0.209 43 Q C 0.020 176.020 176.000 0.000 0.000 0.884 43 Q CA -0.224 55.592 55.803 0.022 0.000 0.938 43 Q CB 0.008 28.772 28.738 0.043 0.000 1.098 43 Q HN 0.573 nan 8.270 nan 0.000 0.517 44 M N 1.087 120.660 119.600 -0.044 0.000 2.252 44 M HA 0.013 4.493 4.480 -0.000 0.000 0.329 44 M C -0.010 176.245 176.300 -0.075 0.000 1.101 44 M CA 0.759 55.983 55.300 -0.125 0.000 1.117 44 M CB 0.387 32.808 32.600 -0.298 0.000 1.563 44 M HN 0.071 nan 8.290 nan 0.000 0.445 45 M N 1.609 121.161 119.600 -0.079 0.000 2.811 45 M HA 0.272 4.752 4.480 -0.000 0.000 0.303 45 M C 0.735 176.994 176.300 -0.069 0.000 1.227 45 M CA -0.689 54.581 55.300 -0.049 0.000 0.874 45 M CB 1.040 33.623 32.600 -0.028 0.000 1.681 45 M HN 0.828 nan 8.290 nan 0.000 0.500 46 M N 1.360 120.932 119.600 -0.046 0.000 2.108 46 M HA -0.190 4.290 4.480 -0.000 0.000 0.257 46 M C 1.539 177.803 176.300 -0.061 0.000 1.071 46 M CA 2.181 57.452 55.300 -0.049 0.000 1.093 46 M CB -0.544 32.039 32.600 -0.028 0.000 1.345 46 M HN 0.735 nan 8.290 nan 0.000 0.403 47 E N -0.157 120.015 120.200 -0.048 0.000 2.085 47 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 47 E C 1.642 178.205 176.600 -0.061 0.000 0.994 47 E CA 1.692 58.068 56.400 -0.040 0.000 0.801 47 E CB -0.141 29.547 29.700 -0.021 0.000 0.743 47 E HN 0.630 nan 8.360 nan 0.000 0.453 48 D N 0.404 120.746 120.400 -0.097 0.000 2.097 48 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 48 D C 2.153 178.292 176.300 -0.268 0.000 0.984 48 D CA 1.002 54.900 54.000 -0.170 0.000 0.826 48 D CB -0.292 40.328 40.800 -0.299 0.000 0.973 48 D HN 0.324 nan 8.370 nan 0.000 0.460 49 I N 0.305 120.719 120.570 -0.259 0.000 2.286 49 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 49 I C 2.116 178.127 176.117 -0.176 0.000 1.115 49 I CA 1.034 62.181 61.300 -0.255 0.000 1.392 49 I CB -0.077 37.826 38.000 -0.162 0.000 1.065 49 I HN -0.073 nan 8.210 nan 0.000 0.418 50 L N 0.684 121.840 121.223 -0.113 0.000 2.056 50 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 50 L C 2.890 179.729 176.870 -0.052 0.000 1.078 50 L CA 1.307 56.106 54.840 -0.069 0.000 0.749 50 L CB -0.580 41.452 42.059 -0.044 0.000 0.901 50 L HN 0.194 nan 8.230 nan 0.000 0.433 51 R N -0.252 120.218 120.500 -0.051 0.000 2.096 51 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 51 R C 2.029 178.322 176.300 -0.012 0.000 1.127 51 R CA 1.600 57.691 56.100 -0.015 0.000 0.968 51 R CB -0.232 30.077 30.300 0.015 0.000 0.861 51 R HN 0.381 nan 8.270 nan 0.000 0.440 52 V N -3.028 116.845 119.914 -0.069 0.000 3.510 52 V HA 0.283 4.403 4.120 -0.000 0.000 0.270 52 V C 1.034 177.138 176.094 0.017 0.000 1.201 52 V CA 0.895 63.168 62.300 -0.046 0.000 1.166 52 V CB -0.079 31.616 31.823 -0.214 0.000 0.825 52 V HN 0.464 nan 8.190 nan 0.000 0.484 53 G N -0.310 108.488 108.800 -0.004 0.000 2.144 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 53 G C -0.012 174.904 174.900 0.027 0.000 0.988 53 G CA -0.133 44.997 45.100 0.049 0.000 0.659 53 G HN 0.795 nan 8.290 nan 0.000 0.522 54 V N 2.567 122.401 119.914 -0.133 0.000 2.352 54 V HA 0.390 4.510 4.120 -0.000 0.000 0.253 54 V C 1.697 177.755 176.094 -0.061 0.000 1.083 54 V CA 1.118 63.284 62.300 -0.223 0.000 0.993 54 V CB 0.364 31.954 31.823 -0.388 0.000 1.111 54 V HN 0.655 nan 8.190 nan 0.000 0.490 55 T N 1.883 116.445 114.554 0.014 0.000 3.040 55 T HA 0.265 4.615 4.350 -0.000 0.000 0.252 55 T C 0.607 175.295 174.700 -0.019 0.000 1.064 55 T CA -0.039 62.061 62.100 0.000 0.000 1.110 55 T CB 0.024 68.900 68.868 0.013 0.000 0.921 55 T HN 0.306 nan 8.240 nan 0.000 0.480 56 L N 2.108 123.306 121.223 -0.041 0.000 2.418 56 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 56 L C 1.949 178.781 176.870 -0.064 0.000 1.135 56 L CA -0.462 54.304 54.840 -0.124 0.000 0.870 56 L CB 0.518 42.340 42.059 -0.394 0.000 1.154 56 L HN 0.243 nan 8.230 nan 0.000 0.462 57 A N 3.802 126.595 122.820 -0.045 0.000 1.948 57 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 57 A C 2.150 179.744 177.584 0.016 0.000 1.177 57 A CA 2.005 54.035 52.037 -0.011 0.000 0.636 57 A CB -0.860 18.133 19.000 -0.013 0.000 0.815 57 A HN 0.954 nan 8.150 nan 0.000 0.449 58 G N -1.711 107.098 108.800 0.014 0.000 2.422 58 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 58 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 58 G C 1.410 176.434 174.900 0.207 0.000 1.140 58 G CA 1.048 46.200 45.100 0.087 0.000 0.775 58 G HN 0.811 nan 8.290 nan 0.000 0.545 59 H N -0.264 118.822 119.070 0.027 0.000 2.403 59 H HA 0.039 4.595 4.556 0.000 0.000 0.298 59 H C 2.820 178.135 175.328 -0.021 0.000 1.059 59 H CA 0.741 56.811 56.048 0.036 0.000 1.363 59 H CB 0.263 30.101 29.762 0.127 0.000 1.410 59 H HN 0.377 nan 8.280 nan 0.000 0.528 60 Q N 0.864 120.721 119.800 0.094 0.000 2.124 60 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 60 Q C 2.017 178.034 176.000 0.028 0.000 0.977 60 Q CA 0.978 56.794 55.803 0.022 0.000 0.850 60 Q CB 0.165 28.904 28.738 0.001 0.000 0.901 60 Q HN 0.329 nan 8.270 nan 0.000 0.429 61 K N 0.776 121.201 120.400 0.040 0.000 2.116 61 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 61 K C 1.970 178.588 176.600 0.029 0.000 1.052 61 K CA 0.843 57.149 56.287 0.032 0.000 0.952 61 K CB -0.046 32.472 32.500 0.030 0.000 0.729 61 K HN 0.017 nan 8.250 nan 0.000 0.446 62 K N 1.461 121.878 120.400 0.028 0.000 2.057 62 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 62 K C 2.055 178.644 176.600 -0.018 0.000 1.049 62 K CA 0.991 57.275 56.287 -0.006 0.000 0.931 62 K CB -0.095 32.382 32.500 -0.039 0.000 0.714 62 K HN -0.005 nan 8.250 nan 0.000 0.440 63 I N 0.602 121.165 120.570 -0.012 0.000 2.202 63 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 63 I C 2.109 178.296 176.117 0.116 0.000 1.091 63 I CA 1.060 62.376 61.300 0.027 0.000 1.368 63 I CB -0.209 37.820 38.000 0.047 0.000 1.058 63 I HN 0.163 nan 8.210 nan 0.000 0.410 64 L N 0.390 121.657 121.223 0.075 0.000 2.083 64 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 64 L C 2.099 179.013 176.870 0.074 0.000 1.083 64 L CA 1.732 56.614 54.840 0.070 0.000 0.752 64 L CB -0.818 41.262 42.059 0.036 0.000 0.899 64 L HN 0.361 nan 8.230 nan 0.000 0.433 65 N N -0.873 117.863 118.700 0.061 0.000 2.166 65 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 65 N C 2.026 177.591 175.510 0.091 0.000 1.019 65 N CA 1.278 54.362 53.050 0.058 0.000 0.856 65 N CB -0.042 38.468 38.487 0.038 0.000 0.993 65 N HN 0.191 nan 8.380 nan 0.000 0.426 66 S N 0.799 116.576 115.700 0.128 0.000 2.406 66 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 66 S C 1.830 176.600 174.600 0.283 0.000 1.020 66 S CA 0.497 58.831 58.200 0.223 0.000 0.965 66 S CB -0.150 63.196 63.200 0.242 0.000 0.798 66 S HN 0.215 nan 8.310 nan 0.000 0.488 67 I N 1.232 121.953 120.570 0.251 0.000 2.315 67 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 67 I C 2.815 178.981 176.117 0.082 0.000 1.117 67 I CA 1.426 62.818 61.300 0.153 0.000 1.404 67 I CB -0.327 37.750 38.000 0.129 0.000 1.071 67 I HN 0.476 nan 8.210 nan 0.000 0.419 68 Q N 0.819 120.666 119.800 0.078 0.000 2.119 68 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 68 Q C 2.251 178.280 176.000 0.047 0.000 0.972 68 Q CA 2.211 58.044 55.803 0.050 0.000 0.847 68 Q CB 0.083 28.847 28.738 0.044 0.000 0.903 68 Q HN 0.536 nan 8.270 nan 0.000 0.433 69 V N -1.683 118.269 119.914 0.065 0.000 2.719 69 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 69 V C 2.241 178.362 176.094 0.045 0.000 1.065 69 V CA 1.484 63.817 62.300 0.055 0.000 1.086 69 V CB -0.737 31.127 31.823 0.068 0.000 0.700 69 V HN 0.410 nan 8.190 nan 0.000 0.467 70 M N 0.606 120.233 119.600 0.044 0.000 2.067 70 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 70 M C 2.598 178.887 176.300 -0.018 0.000 1.069 70 M CA 2.040 57.331 55.300 -0.015 0.000 1.117 70 M CB -0.209 32.340 32.600 -0.085 0.000 1.334 70 M HN 0.248 nan 8.290 nan 0.000 0.407 71 R N 0.137 120.636 120.500 -0.002 0.000 2.091 71 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 71 R C 2.284 178.586 176.300 0.003 0.000 1.136 71 R CA 1.610 57.711 56.100 0.001 0.000 0.959 71 R CB -0.704 29.602 30.300 0.010 0.000 0.856 71 R HN 0.545 nan 8.270 nan 0.000 0.437 72 A N 0.890 123.715 122.820 0.009 0.000 1.902 72 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 72 A C 2.110 179.696 177.584 0.003 0.000 1.181 72 A CA 1.312 53.354 52.037 0.008 0.000 0.623 72 A CB -0.488 18.520 19.000 0.014 0.000 0.818 72 A HN 0.370 nan 8.150 nan 0.000 0.443 73 Q N -0.900 118.900 119.800 0.000 0.000 2.084 73 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 73 Q C 2.101 178.093 176.000 -0.013 0.000 0.978 73 Q CA 1.738 57.537 55.803 -0.007 0.000 0.844 73 Q CB -0.182 28.549 28.738 -0.012 0.000 0.898 73 Q HN 0.726 nan 8.270 nan 0.000 0.426 74 M N 0.269 119.859 119.600 -0.016 0.000 2.159 74 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 74 M C 1.514 177.811 176.300 -0.005 0.000 1.063 74 M CA 0.986 56.279 55.300 -0.013 0.000 1.110 74 M CB -0.136 32.457 32.600 -0.011 0.000 1.374 74 M HN 0.145 nan 8.290 nan 0.000 0.411 75 N N 0.105 118.804 118.700 -0.002 0.000 2.459 75 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 75 N C 1.631 177.141 175.510 0.000 0.000 1.046 75 N CA 0.779 53.830 53.050 0.001 0.000 0.904 75 N CB -0.223 38.266 38.487 0.003 0.000 0.964 75 N HN 0.485 nan 8.380 nan 0.000 0.444 76 Q N 1.034 120.833 119.800 -0.001 0.000 2.061 76 Q HA 0.035 4.375 4.340 -0.000 0.000 0.195 76 Q C 2.063 178.062 176.000 -0.002 0.000 0.967 76 Q CA 0.587 56.389 55.803 -0.001 0.000 0.829 76 Q CB -0.240 28.497 28.738 -0.002 0.000 0.900 76 Q HN 0.271 nan 8.270 nan 0.000 0.450 77 I N 1.493 122.060 120.570 -0.005 0.000 2.185 77 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 77 I C 2.266 178.382 176.117 -0.002 0.000 1.088 77 I CA 1.616 62.913 61.300 -0.005 0.000 1.347 77 I CB -0.180 37.815 38.000 -0.008 0.000 1.041 77 I HN 0.336 nan 8.210 nan 0.000 0.415 78 Q N 0.126 119.926 119.800 -0.001 0.000 2.515 78 Q HA 0.013 4.353 4.340 -0.000 0.000 0.212 78 Q C 1.030 177.031 176.000 0.001 0.000 0.970 78 Q CA -0.089 55.715 55.803 0.001 0.000 0.941 78 Q CB 0.044 28.784 28.738 0.002 0.000 0.998 78 Q HN 0.433 nan 8.270 nan 0.000 0.518 79 S N 0.000 115.700 115.700 0.000 0.000 0.000 79 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 79 S CA 0.000 58.200 58.200 0.001 0.000 0.000 79 S CB 0.000 63.200 63.200 0.000 0.000 0.000 79 S HN 0.000 nan 8.310 nan 0.000 0.000