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 2qa4_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.642 174.600 0.071 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 2 W N 3.178 124.476 121.300 -0.003 0.000 2.261 2 W HA 0.574 5.234 4.660 -0.000 0.000 0.323 2 W C -0.900 175.616 176.519 -0.005 0.000 1.243 2 W CA -0.381 56.962 57.345 -0.002 0.000 1.210 2 W CB -0.042 29.417 29.460 -0.001 0.000 1.149 2 W HN 0.457 nan 8.180 nan 0.000 0.562 3 D N 2.078 122.619 120.400 0.234 0.000 2.256 3 D HA 0.160 4.800 4.640 0.000 0.000 0.250 3 D C 1.219 177.658 176.300 0.231 0.000 1.093 3 D CA -0.444 53.622 54.000 0.109 0.000 0.882 3 D CB 2.621 43.468 40.800 0.078 0.000 1.185 3 D HN 0.108 nan 8.370 nan 0.000 0.437 4 V N 2.394 122.369 119.914 0.103 0.000 2.239 4 V HA -0.107 4.013 4.120 0.000 0.000 0.242 4 V C 1.293 177.444 176.094 0.095 0.000 1.038 4 V CA 0.912 63.312 62.300 0.166 0.000 1.002 4 V CB -0.291 31.554 31.823 0.035 0.000 0.641 4 V HN 0.507 nan 8.190 nan 0.000 0.449 5 I N 0.709 121.279 120.570 0.001 0.000 2.396 5 I HA 0.113 4.283 4.170 0.000 0.000 0.289 5 I C 1.135 177.266 176.117 0.024 0.000 1.056 5 I CA 0.232 61.498 61.300 -0.057 0.000 1.365 5 I CB 0.839 38.738 38.000 -0.168 0.000 1.407 5 I HN 0.167 nan 8.210 nan 0.000 0.509 6 K N 4.316 124.746 120.400 0.050 0.000 2.141 6 K HA 0.112 4.432 4.320 0.000 0.000 0.202 6 K C -0.297 176.454 176.600 0.251 0.000 1.045 6 K CA 0.623 56.999 56.287 0.149 0.000 0.971 6 K CB 0.269 32.884 32.500 0.191 0.000 0.795 6 K HN 0.838 nan 8.250 nan 0.000 0.459 7 H N -3.284 115.860 119.070 0.122 0.000 2.951 7 H HA 0.259 4.815 4.556 0.000 0.000 0.292 7 H C -3.253 172.252 175.328 0.294 0.000 1.412 7 H CA -1.894 54.256 56.048 0.169 0.000 1.206 7 H CB 0.690 30.531 29.762 0.133 0.000 1.862 7 H HN -0.256 nan 8.280 nan 0.000 0.502 8 P HA 0.092 nan 4.420 nan 0.000 0.276 8 P C -0.746 176.683 177.300 0.214 0.000 1.243 8 P CA -0.033 63.270 63.100 0.337 0.000 0.768 8 P CB 0.315 32.175 31.700 0.266 0.000 0.856 9 H N 3.452 122.503 119.070 -0.032 0.000 2.934 9 H HA 0.228 4.784 4.556 0.000 0.000 0.273 9 H C -0.612 174.688 175.328 -0.046 0.000 1.121 9 H CA -0.312 55.718 56.048 -0.029 0.000 1.451 9 H CB 0.594 30.306 29.762 -0.084 0.000 1.469 9 H HN 0.137 nan 8.280 nan 0.000 0.476 10 V N 6.594 126.368 119.914 -0.234 0.000 2.311 10 V HA 0.399 4.519 4.120 0.000 0.000 0.275 10 V C -0.501 175.424 176.094 -0.281 0.000 1.022 10 V CA 0.071 62.249 62.300 -0.204 0.000 0.830 10 V CB 0.972 32.741 31.823 -0.089 0.000 1.012 10 V HN 0.930 nan 8.190 nan 0.000 0.452 11 T N 1.323 115.724 114.554 -0.254 0.000 2.843 11 T HA 0.514 4.864 4.350 0.000 0.000 0.302 11 T C 0.566 175.196 174.700 -0.117 0.000 1.232 11 T CA -0.196 61.789 62.100 -0.192 0.000 1.009 11 T CB 1.744 70.484 68.868 -0.212 0.000 1.254 11 T HN 0.451 nan 8.240 nan 0.000 0.504 12 E N 0.675 120.828 120.200 -0.078 0.000 2.097 12 E HA -0.156 4.194 4.350 0.000 0.000 0.196 12 E C 1.914 178.480 176.600 -0.058 0.000 1.000 12 E CA 1.577 57.943 56.400 -0.057 0.000 0.804 12 E CB -0.096 29.586 29.700 -0.030 0.000 0.740 12 E HN 0.693 nan 8.360 nan 0.000 0.454 13 K N 0.363 120.737 120.400 -0.044 0.000 2.057 13 K HA -0.063 4.257 4.320 0.000 0.000 0.206 13 K C 2.194 178.755 176.600 -0.064 0.000 1.050 13 K CA 1.061 57.328 56.287 -0.034 0.000 0.935 13 K CB -0.162 32.337 32.500 -0.002 0.000 0.715 13 K HN 0.161 nan 8.250 nan 0.000 0.439 14 A N 1.416 124.193 122.820 -0.072 0.000 1.948 14 A HA -0.207 4.113 4.320 0.000 0.000 0.220 14 A C 2.130 179.624 177.584 -0.149 0.000 1.177 14 A CA 1.690 53.667 52.037 -0.100 0.000 0.636 14 A CB -0.448 18.486 19.000 -0.109 0.000 0.815 14 A HN 0.289 nan 8.150 nan 0.000 0.449 15 M N -0.183 119.324 119.600 -0.155 0.000 2.067 15 M HA -0.148 4.332 4.480 0.000 0.000 0.260 15 M C 1.875 177.993 176.300 -0.304 0.000 1.069 15 M CA 1.434 56.615 55.300 -0.197 0.000 1.117 15 M CB -1.693 30.811 32.600 -0.160 0.000 1.334 15 M HN 0.419 nan 8.290 nan 0.000 0.407 16 N N 1.330 119.860 118.700 -0.284 0.000 2.021 16 N HA -0.193 4.547 4.740 0.000 0.000 0.198 16 N C 1.287 176.547 175.510 -0.416 0.000 1.041 16 N CA 1.876 54.679 53.050 -0.411 0.000 0.862 16 N CB -0.763 37.659 38.487 -0.108 0.000 1.048 16 N HN 0.315 nan 8.380 nan 0.000 0.427 17 D N 0.474 120.753 120.400 -0.202 0.000 2.149 17 D HA -0.148 4.492 4.640 0.000 0.000 0.198 17 D C 1.963 178.157 176.300 -0.177 0.000 0.990 17 D CA 0.686 54.604 54.000 -0.136 0.000 0.839 17 D CB -0.244 40.498 40.800 -0.096 0.000 0.948 17 D HN 0.312 nan 8.370 nan 0.000 0.460 18 M N 0.322 119.787 119.600 -0.224 0.000 2.099 18 M HA -0.165 4.315 4.480 0.000 0.000 0.262 18 M C 1.055 177.220 176.300 -0.227 0.000 1.067 18 M CA 1.565 56.742 55.300 -0.205 0.000 1.124 18 M CB 0.124 32.603 32.600 -0.200 0.000 1.353 18 M HN -0.168 nan 8.290 nan 0.000 0.410 19 D N 0.455 120.618 120.400 -0.395 0.000 2.081 19 D HA -0.138 4.502 4.640 0.000 0.000 0.194 19 D C 1.655 177.831 176.300 -0.207 0.000 0.986 19 D CA 1.848 55.596 54.000 -0.420 0.000 0.837 19 D CB -0.713 39.576 40.800 -0.852 0.000 0.985 19 D HN 0.528 nan 8.370 nan 0.000 0.448 20 F N 0.025 119.963 119.950 -0.020 0.000 2.811 20 F HA 0.158 4.685 4.527 0.000 0.000 0.301 20 F C 2.005 177.795 175.800 -0.017 0.000 1.151 20 F CA 0.111 58.102 58.000 -0.016 0.000 1.412 20 F CB 0.084 39.075 39.000 -0.014 0.000 1.113 20 F HN -0.088 nan 8.300 nan 0.000 0.579 21 Q N -0.728 119.105 119.800 0.054 0.000 2.143 21 Q HA 0.078 4.418 4.340 0.000 0.000 0.242 21 Q C -0.198 175.799 176.000 -0.005 0.000 0.790 21 Q CA -0.111 55.712 55.803 0.032 0.000 0.954 21 Q CB 0.645 29.396 28.738 0.022 0.000 1.155 21 Q HN 0.194 nan 8.270 nan 0.000 0.474 22 N N 1.554 120.233 118.700 -0.035 0.000 2.814 22 N HA -0.129 4.611 4.740 0.000 0.000 0.247 22 N C -1.546 173.928 175.510 -0.059 0.000 1.089 22 N CA 0.736 53.760 53.050 -0.043 0.000 0.682 22 N CB -0.526 37.952 38.487 -0.015 0.000 0.970 22 N HN 0.113 nan 8.380 nan 0.000 0.554 23 K N 0.328 120.674 120.400 -0.090 0.000 2.207 23 K HA 0.577 4.897 4.320 0.000 0.000 0.255 23 K C -0.395 176.095 176.600 -0.184 0.000 0.941 23 K CA -0.693 55.527 56.287 -0.112 0.000 0.825 23 K CB 1.544 33.987 32.500 -0.094 0.000 1.119 23 K HN 0.071 nan 8.250 nan 0.000 0.430 24 L N 2.972 124.047 121.223 -0.248 0.000 2.325 24 L HA 0.332 4.672 4.340 0.000 0.000 0.281 24 L C -0.422 176.045 176.870 -0.672 0.000 1.004 24 L CA -0.594 53.961 54.840 -0.474 0.000 0.823 24 L CB 1.790 43.538 42.059 -0.517 0.000 1.236 24 L HN 0.479 nan 8.230 nan 0.000 0.415 25 Q N 2.694 122.113 119.800 -0.635 0.000 2.230 25 Q HA 0.603 4.943 4.340 0.000 0.000 0.253 25 Q C -1.329 174.259 176.000 -0.687 0.000 0.919 25 Q CA -0.268 55.245 55.803 -0.483 0.000 0.908 25 Q CB 2.106 30.746 28.738 -0.165 0.000 1.245 25 Q HN 0.394 nan 8.270 nan 0.000 0.437 26 F N -0.240 119.680 119.950 -0.050 0.000 2.691 26 F HA 0.749 5.276 4.527 0.000 0.000 0.334 26 F C -0.371 175.323 175.800 -0.176 0.000 1.107 26 F CA -1.319 56.627 58.000 -0.090 0.000 0.991 26 F CB 1.559 40.512 39.000 -0.078 0.000 1.400 26 F HN 0.457 nan 8.300 nan 0.000 0.503 27 A N 1.524 124.333 122.820 -0.018 0.000 2.311 27 A HA 0.717 5.037 4.320 0.000 0.000 0.306 27 A C -1.194 176.346 177.584 -0.073 0.000 1.189 27 A CA -0.581 51.334 52.037 -0.203 0.000 0.791 27 A CB 0.928 19.529 19.000 -0.665 0.000 1.172 27 A HN 0.825 nan 8.150 nan 0.000 0.481 28 V N 0.330 120.234 119.914 -0.017 0.000 3.040 28 V HA 0.574 4.694 4.120 0.000 0.000 0.312 28 V C -0.353 175.755 176.094 0.024 0.000 1.115 28 V CA -0.963 61.352 62.300 0.025 0.000 0.998 28 V CB 1.859 33.711 31.823 0.049 0.000 1.042 28 V HN 0.797 nan 8.190 nan 0.000 0.433 29 D N 2.383 122.819 120.400 0.059 0.000 2.455 29 D HA -0.003 4.637 4.640 0.000 0.000 0.241 29 D C 0.704 176.953 176.300 -0.086 0.000 1.138 29 D CA 0.563 54.556 54.000 -0.013 0.000 0.877 29 D CB 1.313 42.124 40.800 0.019 0.000 1.187 29 D HN 0.829 nan 8.370 nan 0.000 0.451 30 D N 3.599 123.919 120.400 -0.134 0.000 2.384 30 D HA -0.160 4.480 4.640 0.000 0.000 0.222 30 D C 1.143 177.342 176.300 -0.167 0.000 0.976 30 D CA 0.584 54.508 54.000 -0.127 0.000 0.915 30 D CB 0.019 40.755 40.800 -0.106 0.000 0.896 30 D HN 0.447 nan 8.370 nan 0.000 0.523 31 R N 0.532 120.846 120.500 -0.310 0.000 2.265 31 R HA 0.279 4.619 4.340 0.000 0.000 0.194 31 R C 0.936 177.173 176.300 -0.105 0.000 0.931 31 R CA 0.128 56.046 56.100 -0.303 0.000 1.032 31 R CB 0.347 30.289 30.300 -0.596 0.000 0.980 31 R HN 0.012 nan 8.270 nan 0.000 0.497 32 A N 2.426 125.236 122.820 -0.017 0.000 2.484 32 A HA 0.175 4.495 4.320 0.000 0.000 0.268 32 A C 0.586 178.238 177.584 0.113 0.000 1.114 32 A CA -0.191 51.976 52.037 0.218 0.000 0.780 32 A CB 0.027 19.195 19.000 0.279 0.000 1.061 32 A HN 0.351 nan 8.150 nan 0.000 0.505 33 S N 2.914 118.684 115.700 0.117 0.000 2.608 33 S HA 0.220 4.690 4.470 0.000 0.000 0.261 33 S C 1.000 175.637 174.600 0.062 0.000 1.314 33 S CA -0.029 58.212 58.200 0.070 0.000 0.992 33 S CB 0.718 63.957 63.200 0.064 0.000 0.935 33 S HN 0.666 nan 8.310 nan 0.000 0.564 34 K N 1.126 121.552 120.400 0.044 0.000 2.020 34 K HA -0.094 4.226 4.320 0.000 0.000 0.212 34 K C 2.354 178.980 176.600 0.043 0.000 1.050 34 K CA 1.588 57.899 56.287 0.041 0.000 0.929 34 K CB -1.176 31.343 32.500 0.031 0.000 0.714 34 K HN 0.809 nan 8.250 nan 0.000 0.443 35 G N 1.594 110.417 108.800 0.038 0.000 2.476 35 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 35 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 35 G C 1.228 176.148 174.900 0.033 0.000 1.164 35 G CA 1.129 46.249 45.100 0.033 0.000 0.768 35 G HN 0.369 nan 8.290 nan 0.000 0.560 36 E N -0.071 120.155 120.200 0.045 0.000 2.077 36 E HA -0.098 4.252 4.350 0.000 0.000 0.193 36 E C 2.770 179.390 176.600 0.034 0.000 0.989 36 E CA 1.052 57.476 56.400 0.040 0.000 0.800 36 E CB -0.216 29.532 29.700 0.081 0.000 0.746 36 E HN 0.315 nan 8.360 nan 0.000 0.452 37 V N 1.756 121.701 119.914 0.052 0.000 2.332 37 V HA -0.332 3.788 4.120 0.000 0.000 0.248 37 V C 2.386 178.498 176.094 0.031 0.000 1.055 37 V CA 1.887 64.213 62.300 0.043 0.000 1.038 37 V CB -0.945 30.917 31.823 0.065 0.000 0.651 37 V HN 0.323 nan 8.190 nan 0.000 0.450 38 A N 0.386 123.230 122.820 0.039 0.000 1.842 38 A HA -0.318 4.002 4.320 0.000 0.000 0.217 38 A C 2.011 179.611 177.584 0.026 0.000 1.206 38 A CA 2.352 54.413 52.037 0.039 0.000 0.630 38 A CB -0.978 18.042 19.000 0.034 0.000 0.839 38 A HN 0.543 nan 8.150 nan 0.000 0.447 39 D N -0.050 120.358 120.400 0.013 0.000 2.156 39 D HA -0.191 4.449 4.640 0.000 0.000 0.190 39 D C 2.196 178.492 176.300 -0.007 0.000 0.998 39 D CA 2.073 56.074 54.000 0.001 0.000 0.842 39 D CB -0.900 39.893 40.800 -0.011 0.000 0.974 39 D HN 0.463 nan 8.370 nan 0.000 0.447 40 A N 0.473 123.279 122.820 -0.023 0.000 2.042 40 A HA -0.187 4.133 4.320 0.000 0.000 0.222 40 A C 2.515 180.083 177.584 -0.025 0.000 1.167 40 A CA 1.601 53.613 52.037 -0.042 0.000 0.649 40 A CB -0.618 18.345 19.000 -0.061 0.000 0.809 40 A HN 0.197 nan 8.150 nan 0.000 0.457 41 V N -0.679 119.233 119.914 -0.003 0.000 2.379 41 V HA -0.176 3.944 4.120 0.000 0.000 0.243 41 V C 2.306 178.473 176.094 0.122 0.000 1.035 41 V CA 1.868 64.198 62.300 0.051 0.000 1.035 41 V CB -0.731 31.126 31.823 0.057 0.000 0.673 41 V HN 0.615 nan 8.190 nan 0.000 0.457 42 E N 0.150 120.395 120.200 0.074 0.000 2.118 42 E HA -0.250 4.100 4.350 0.000 0.000 0.195 42 E C 2.189 178.819 176.600 0.051 0.000 0.992 42 E CA 1.546 57.987 56.400 0.069 0.000 0.804 42 E CB -0.074 29.651 29.700 0.042 0.000 0.741 42 E HN 0.693 nan 8.360 nan 0.000 0.458 43 E N 0.281 120.493 120.200 0.020 0.000 2.107 43 E HA -0.136 4.214 4.350 0.000 0.000 0.191 43 E C 2.157 178.728 176.600 -0.047 0.000 0.982 43 E CA 0.566 56.957 56.400 -0.015 0.000 0.809 43 E CB 0.100 29.780 29.700 -0.034 0.000 0.756 43 E HN 0.161 nan 8.360 nan 0.000 0.459 44 Q N -0.506 119.264 119.800 -0.049 0.000 2.187 44 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 44 Q C 0.889 176.631 176.000 -0.430 0.000 0.957 44 Q CA 1.129 56.799 55.803 -0.220 0.000 0.857 44 Q CB 0.261 28.868 28.738 -0.218 0.000 0.929 44 Q HN 0.448 nan 8.270 nan 0.000 0.453 45 Y N -0.104 120.190 120.300 -0.011 0.000 2.500 45 Y HA 0.154 4.704 4.550 0.000 0.000 0.246 45 Y C -0.191 175.718 175.900 0.016 0.000 1.146 45 Y CA -0.816 57.293 58.100 0.015 0.000 1.230 45 Y CB 0.769 39.257 38.460 0.047 0.000 1.214 45 Y HN 0.016 nan 8.280 nan 0.000 0.526 46 D N 1.816 122.274 120.400 0.097 0.000 3.082 46 D HA -0.129 4.511 4.640 0.000 0.000 0.234 46 D C -0.688 175.661 176.300 0.081 0.000 1.159 46 D CA 1.096 55.135 54.000 0.063 0.000 0.875 46 D CB -0.668 40.152 40.800 0.034 0.000 0.946 46 D HN 0.253 nan 8.370 nan 0.000 0.411 47 V N -0.853 119.110 119.914 0.083 0.000 3.080 47 V HA 0.791 4.911 4.120 0.000 0.000 0.311 47 V C 0.086 176.212 176.094 0.053 0.000 1.389 47 V CA -0.638 61.704 62.300 0.070 0.000 1.049 47 V CB 2.127 34.001 31.823 0.085 0.000 1.078 47 V HN 0.167 nan 8.190 nan 0.000 0.468 48 T N 0.921 115.502 114.554 0.045 0.000 2.786 48 T HA 0.652 5.002 4.350 0.000 0.000 0.283 48 T C -0.625 174.097 174.700 0.037 0.000 0.992 48 T CA -0.255 61.866 62.100 0.035 0.000 0.954 48 T CB 1.346 70.230 68.868 0.027 0.000 0.934 48 T HN 0.680 nan 8.240 nan 0.000 0.440 49 V N 4.481 124.418 119.914 0.038 0.000 2.407 49 V HA 0.226 4.346 4.120 0.000 0.000 0.278 49 V C 0.953 177.064 176.094 0.029 0.000 1.037 49 V CA -0.318 62.005 62.300 0.039 0.000 0.900 49 V CB 1.405 33.257 31.823 0.048 0.000 0.983 49 V HN 0.836 nan 8.190 nan 0.000 0.459 50 E N 2.895 123.110 120.200 0.026 0.000 2.034 50 E HA 0.063 4.413 4.350 0.000 0.000 0.192 50 E C 0.572 177.184 176.600 0.020 0.000 0.963 50 E CA 0.605 57.017 56.400 0.020 0.000 0.831 50 E CB 0.310 30.020 29.700 0.016 0.000 0.801 50 E HN 0.724 nan 8.360 nan 0.000 0.463 51 Q N 0.262 120.074 119.800 0.020 0.000 2.389 51 Q HA 0.470 4.810 4.340 0.000 0.000 0.277 51 Q C -1.744 174.270 176.000 0.023 0.000 1.082 51 Q CA -0.468 55.346 55.803 0.019 0.000 0.810 51 Q CB 2.504 31.250 28.738 0.013 0.000 1.374 51 Q HN -0.076 nan 8.270 nan 0.000 0.422 52 V N 3.499 123.429 119.914 0.026 0.000 2.588 52 V HA 0.510 4.630 4.120 0.000 0.000 0.304 52 V C -0.841 175.265 176.094 0.021 0.000 1.042 52 V CA -0.843 61.476 62.300 0.031 0.000 0.877 52 V CB 2.039 33.889 31.823 0.046 0.000 0.996 52 V HN 0.757 nan 8.190 nan 0.000 0.425 53 N N 2.536 121.245 118.700 0.015 0.000 2.372 53 N HA 0.555 5.295 4.740 0.000 0.000 0.285 53 N C -0.326 175.187 175.510 0.005 0.000 1.008 53 N CA -0.349 52.705 53.050 0.007 0.000 0.880 53 N CB 2.620 41.106 38.487 -0.002 0.000 1.239 53 N HN 0.816 nan 8.380 nan 0.000 0.484 54 T N -1.018 113.538 114.554 0.004 0.000 2.949 54 T HA 0.585 4.935 4.350 0.000 0.000 0.287 54 T C -0.390 174.303 174.700 -0.013 0.000 1.034 54 T CA -0.738 61.361 62.100 -0.001 0.000 1.018 54 T CB 2.545 71.417 68.868 0.006 0.000 1.135 54 T HN 0.504 nan 8.240 nan 0.000 0.532 55 Q N 0.727 120.513 119.800 -0.022 0.000 2.443 55 Q HA 0.206 4.546 4.340 0.000 0.000 0.258 55 Q C -1.880 174.098 176.000 -0.036 0.000 0.967 55 Q CA -0.692 55.094 55.803 -0.028 0.000 0.951 55 Q CB 1.514 30.231 28.738 -0.034 0.000 1.459 55 Q HN 0.744 nan 8.270 nan 0.000 0.415 56 N N 2.756 121.437 118.700 -0.032 0.000 2.406 56 N HA 0.201 4.941 4.740 0.000 0.000 0.251 56 N C -0.814 174.675 175.510 -0.035 0.000 1.069 56 N CA 0.195 53.225 53.050 -0.035 0.000 0.947 56 N CB 1.465 39.934 38.487 -0.030 0.000 1.111 56 N HN 0.536 nan 8.380 nan 0.000 0.497 57 T N 2.039 116.568 114.554 -0.043 0.000 2.860 57 T HA 0.119 4.469 4.350 0.000 0.000 0.299 57 T C 1.636 176.323 174.700 -0.023 0.000 1.045 57 T CA -0.293 61.784 62.100 -0.039 0.000 1.071 57 T CB 0.784 69.620 68.868 -0.054 0.000 0.985 57 T HN 0.233 nan 8.240 nan 0.000 0.537 58 M N 2.051 121.643 119.600 -0.014 0.000 2.686 58 M HA 0.114 4.594 4.480 0.000 0.000 0.216 58 M C -0.203 176.097 176.300 -0.000 0.000 1.221 58 M CA 0.305 55.601 55.300 -0.007 0.000 0.992 58 M CB -1.407 31.192 32.600 -0.002 0.000 1.739 58 M HN 0.500 nan 8.290 nan 0.000 0.461 59 D N -1.028 119.371 120.400 -0.001 0.000 2.599 59 D HA 0.354 4.994 4.640 0.000 0.000 0.249 59 D C 1.340 177.644 176.300 0.006 0.000 1.313 59 D CA 0.483 54.489 54.000 0.010 0.000 0.815 59 D CB 0.589 41.403 40.800 0.023 0.000 1.077 59 D HN 0.448 nan 8.370 nan 0.000 0.492 60 G N 0.592 109.389 108.800 -0.005 0.000 2.220 60 G HA2 -0.326 3.634 3.960 0.000 0.000 0.269 60 G HA3 -0.326 3.634 3.960 0.000 0.000 0.269 60 G C 0.346 175.236 174.900 -0.018 0.000 0.977 60 G CA 0.414 45.507 45.100 -0.011 0.000 0.634 60 G HN 0.408 nan 8.290 nan 0.000 0.539 61 E N -0.391 119.800 120.200 -0.015 0.000 2.264 61 E HA 0.624 4.974 4.350 0.000 0.000 0.260 61 E C -0.091 176.484 176.600 -0.041 0.000 0.961 61 E CA -0.926 55.461 56.400 -0.022 0.000 0.834 61 E CB 1.513 31.213 29.700 0.001 0.000 1.230 61 E HN 0.195 nan 8.360 nan 0.000 0.412 62 K N 1.256 121.630 120.400 -0.044 0.000 2.123 62 K HA 0.282 4.602 4.320 0.000 0.000 0.259 62 K C -1.003 175.558 176.600 -0.064 0.000 0.960 62 K CA -0.551 55.708 56.287 -0.047 0.000 0.872 62 K CB 1.111 33.592 32.500 -0.033 0.000 1.079 62 K HN 0.262 nan 8.250 nan 0.000 0.440 63 K N 2.296 122.650 120.400 -0.077 0.000 2.394 63 K HA 0.403 4.723 4.320 0.000 0.000 0.260 63 K C -1.566 175.004 176.600 -0.051 0.000 0.967 63 K CA -0.559 55.662 56.287 -0.111 0.000 0.855 63 K CB 1.647 34.030 32.500 -0.194 0.000 1.101 63 K HN 0.647 nan 8.250 nan 0.000 0.433 64 A N 3.811 126.632 122.820 0.000 0.000 2.260 64 A HA 0.436 4.756 4.320 0.000 0.000 0.308 64 A C -0.723 176.871 177.584 0.017 0.000 1.254 64 A CA -0.656 51.411 52.037 0.051 0.000 0.874 64 A CB 0.833 19.921 19.000 0.147 0.000 1.153 64 A HN 0.472 nan 8.150 nan 0.000 0.527 65 V N 4.139 124.049 119.914 -0.007 0.000 2.333 65 V HA 0.365 4.485 4.120 0.000 0.000 0.274 65 V C -0.213 175.875 176.094 -0.010 0.000 1.028 65 V CA -0.389 61.884 62.300 -0.045 0.000 0.851 65 V CB 0.982 32.781 31.823 -0.040 0.000 1.000 65 V HN 0.593 nan 8.190 nan 0.000 0.456 66 V N 5.654 125.553 119.914 -0.024 0.000 2.448 66 V HA 0.534 4.654 4.120 0.000 0.000 0.295 66 V C 0.075 176.161 176.094 -0.013 0.000 1.025 66 V CA -0.784 61.532 62.300 0.028 0.000 0.859 66 V CB 1.905 33.813 31.823 0.142 0.000 0.988 66 V HN 0.857 nan 8.190 nan 0.000 0.431 67 R N 4.538 125.040 120.500 0.003 0.000 2.295 67 R HA 0.626 4.966 4.340 0.000 0.000 0.324 67 R C -1.067 175.237 176.300 0.008 0.000 0.968 67 R CA -0.644 55.452 56.100 -0.007 0.000 0.837 67 R CB 0.941 31.238 30.300 -0.005 0.000 1.133 67 R HN 0.705 nan 8.270 nan 0.000 0.450 68 L N 3.589 124.813 121.223 0.002 0.000 2.349 68 L HA 0.232 4.572 4.340 0.000 0.000 0.275 68 L C 0.882 177.760 176.870 0.013 0.000 1.115 68 L CA -0.497 54.351 54.840 0.014 0.000 0.820 68 L CB 1.274 43.339 42.059 0.010 0.000 1.135 68 L HN 0.763 nan 8.230 nan 0.000 0.445 69 S N 1.013 116.724 115.700 0.019 0.000 2.563 69 S HA -0.060 4.410 4.470 0.000 0.000 0.269 69 S C 0.800 175.409 174.600 0.015 0.000 1.364 69 S CA -0.300 57.910 58.200 0.017 0.000 1.010 69 S CB 0.405 63.616 63.200 0.019 0.000 0.877 69 S HN 0.727 nan 8.310 nan 0.000 0.549 70 E N 0.100 120.308 120.200 0.014 0.000 2.510 70 E HA -0.158 4.192 4.350 0.000 0.000 0.202 70 E C 1.079 177.688 176.600 0.014 0.000 1.072 70 E CA 0.751 57.159 56.400 0.013 0.000 0.883 70 E CB -0.083 29.624 29.700 0.013 0.000 0.818 70 E HN 0.723 nan 8.360 nan 0.000 0.548 71 D N 0.731 121.141 120.400 0.015 0.000 2.201 71 D HA -0.059 4.581 4.640 0.000 0.000 0.209 71 D C 0.172 176.483 176.300 0.018 0.000 0.961 71 D CA 0.465 54.475 54.000 0.016 0.000 0.861 71 D CB 0.472 41.282 40.800 0.017 0.000 0.997 71 D HN 0.082 nan 8.370 nan 0.000 0.486 72 D N 0.948 121.360 120.400 0.020 0.000 2.253 72 D HA 0.102 4.742 4.640 0.000 0.000 0.249 72 D C -0.408 175.901 176.300 0.015 0.000 1.049 72 D CA -0.180 53.833 54.000 0.022 0.000 0.929 72 D CB 1.733 42.550 40.800 0.030 0.000 1.176 72 D HN 0.067 nan 8.370 nan 0.000 0.437 73 D N 0.093 120.502 120.400 0.015 0.000 2.381 73 D HA 0.294 4.934 4.640 0.000 0.000 0.235 73 D C 0.483 176.781 176.300 -0.004 0.000 1.068 73 D CA -0.608 53.395 54.000 0.006 0.000 0.832 73 D CB 1.939 42.745 40.800 0.009 0.000 1.101 73 D HN 0.345 nan 8.370 nan 0.000 0.515 74 A N 4.212 127.019 122.820 -0.023 0.000 1.851 74 A HA -0.257 4.063 4.320 0.000 0.000 0.216 74 A C 1.883 179.436 177.584 -0.051 0.000 1.195 74 A CA 1.614 53.621 52.037 -0.049 0.000 0.622 74 A CB -0.547 18.406 19.000 -0.078 0.000 0.831 74 A HN 0.750 nan 8.150 nan 0.000 0.444 75 Q N -0.333 119.437 119.800 -0.050 0.000 2.173 75 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 75 Q C 1.922 177.910 176.000 -0.020 0.000 0.989 75 Q CA 1.862 57.638 55.803 -0.046 0.000 0.872 75 Q CB -0.303 28.411 28.738 -0.040 0.000 0.909 75 Q HN 0.785 nan 8.270 nan 0.000 0.420 76 E N -0.001 120.196 120.200 -0.005 0.000 2.107 76 E HA -0.119 4.231 4.350 0.000 0.000 0.191 76 E C 2.136 178.755 176.600 0.031 0.000 0.982 76 E CA 1.240 57.648 56.400 0.014 0.000 0.809 76 E CB 0.104 29.816 29.700 0.019 0.000 0.756 76 E HN 0.185 nan 8.360 nan 0.000 0.459 77 V N 1.556 121.488 119.914 0.030 0.000 2.270 77 V HA -0.209 3.911 4.120 0.000 0.000 0.245 77 V C 2.370 178.501 176.094 0.063 0.000 1.043 77 V CA 1.843 64.183 62.300 0.065 0.000 1.014 77 V CB -0.753 31.093 31.823 0.038 0.000 0.645 77 V HN 0.266 nan 8.190 nan 0.000 0.447 78 A N 0.821 123.639 122.820 -0.003 0.000 2.121 78 A HA -0.122 4.198 4.320 0.000 0.000 0.218 78 A C 2.433 180.033 177.584 0.028 0.000 1.154 78 A CA 1.712 53.746 52.037 -0.005 0.000 0.679 78 A CB -0.542 18.420 19.000 -0.064 0.000 0.795 78 A HN 0.691 nan 8.150 nan 0.000 0.458 79 S N 0.689 116.406 115.700 0.027 0.000 2.425 79 S HA -0.146 4.324 4.470 0.000 0.000 0.225 79 S C 1.859 176.487 174.600 0.046 0.000 1.024 79 S CA 0.683 58.900 58.200 0.028 0.000 0.951 79 S CB -0.456 62.753 63.200 0.015 0.000 0.796 79 S HN 0.796 nan 8.310 nan 0.000 0.498 80 R N 1.878 122.417 120.500 0.066 0.000 2.316 80 R HA 0.214 4.554 4.340 0.000 0.000 0.202 80 R C 1.099 177.446 176.300 0.079 0.000 1.029 80 R CA 0.465 56.606 56.100 0.068 0.000 1.018 80 R CB -0.931 29.413 30.300 0.073 0.000 0.888 80 R HN 0.645 nan 8.270 nan 0.000 0.471 81 I N 0.000 120.631 120.570 0.102 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.366 61.300 0.109 0.000 0.000 81 I CB 0.000 38.109 38.000 0.182 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000