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 1yj9_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 0.000 174.663 174.600 0.105 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 W N 2.317 123.616 121.300 -0.002 0.000 2.438 2 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 2 W C -1.037 175.481 176.519 -0.001 0.000 1.119 2 W CA -0.579 56.766 57.345 -0.001 0.000 1.221 2 W CB -0.055 29.406 29.460 0.002 0.000 1.253 2 W HN 0.522 nan 8.180 nan 0.000 0.555 3 D N 1.829 122.337 120.400 0.180 0.000 2.255 3 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 3 D C 1.275 177.680 176.300 0.175 0.000 1.078 3 D CA -0.452 53.578 54.000 0.049 0.000 0.896 3 D CB 2.857 43.692 40.800 0.058 0.000 1.194 3 D HN 0.126 nan 8.370 nan 0.000 0.429 4 V N 1.745 121.672 119.914 0.022 0.000 2.379 4 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 4 V C 1.253 177.433 176.094 0.142 0.000 1.044 4 V CA 1.007 63.380 62.300 0.122 0.000 1.036 4 V CB -0.173 31.639 31.823 -0.018 0.000 0.664 4 V HN 0.483 nan 8.190 nan 0.000 0.453 5 I N 0.173 120.783 120.570 0.068 0.000 2.336 5 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 5 I C 0.979 177.178 176.117 0.136 0.000 0.991 5 I CA -0.146 61.192 61.300 0.063 0.000 1.227 5 I CB 1.715 39.684 38.000 -0.053 0.000 1.366 5 I HN 0.063 nan 8.210 nan 0.000 0.466 6 K N 4.510 125.034 120.400 0.206 0.000 2.099 6 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 6 K C -0.096 176.683 176.600 0.299 0.000 1.047 6 K CA 0.744 57.151 56.287 0.201 0.000 0.963 6 K CB 0.288 32.909 32.500 0.202 0.000 0.759 6 K HN 0.797 nan 8.250 nan 0.000 0.451 7 H N -3.306 115.880 119.070 0.193 0.000 2.883 7 H HA 0.197 4.753 4.556 0.000 0.000 0.266 7 H C -3.208 172.314 175.328 0.322 0.000 1.446 7 H CA -1.977 54.207 56.048 0.227 0.000 1.179 7 H CB 0.777 30.620 29.762 0.135 0.000 1.806 7 H HN -0.272 nan 8.280 nan 0.000 0.467 8 P HA 0.033 nan 4.420 nan 0.000 0.276 8 P C -0.748 176.389 177.300 -0.271 0.000 1.243 8 P CA 0.037 63.112 63.100 -0.041 0.000 0.768 8 P CB 0.261 31.945 31.700 -0.026 0.000 0.856 9 H N 4.261 123.132 119.070 -0.332 0.000 3.004 9 H HA 0.172 4.728 4.556 -0.000 0.000 0.267 9 H C -0.741 174.444 175.328 -0.238 0.000 1.165 9 H CA 0.047 55.922 56.048 -0.289 0.000 1.450 9 H CB 0.176 29.819 29.762 -0.198 0.000 1.488 9 H HN 0.106 nan 8.280 nan 0.000 0.478 10 V N 6.888 126.643 119.914 -0.265 0.000 2.311 10 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 10 V C -0.495 175.519 176.094 -0.133 0.000 1.022 10 V CA 0.183 62.392 62.300 -0.153 0.000 0.830 10 V CB 0.834 32.578 31.823 -0.132 0.000 1.012 10 V HN 0.965 nan 8.190 nan 0.000 0.452 11 T N 1.215 115.740 114.554 -0.048 0.000 2.792 11 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 11 T C 0.601 175.279 174.700 -0.036 0.000 1.310 11 T CA -0.190 61.891 62.100 -0.030 0.000 1.007 11 T CB 1.681 70.572 68.868 0.039 0.000 1.335 11 T HN 0.432 nan 8.240 nan 0.000 0.504 12 E N 0.793 120.968 120.200 -0.042 0.000 2.065 12 E HA -0.191 4.159 4.350 -0.000 0.000 0.201 12 E C 1.934 178.487 176.600 -0.077 0.000 1.016 12 E CA 1.828 58.190 56.400 -0.063 0.000 0.818 12 E CB -0.157 29.513 29.700 -0.050 0.000 0.749 12 E HN 0.729 nan 8.360 nan 0.000 0.453 13 K N 0.405 120.775 120.400 -0.050 0.000 2.103 13 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 13 K C 2.115 178.667 176.600 -0.079 0.000 1.048 13 K CA 1.277 57.528 56.287 -0.060 0.000 0.930 13 K CB -0.158 32.319 32.500 -0.038 0.000 0.716 13 K HN 0.174 nan 8.250 nan 0.000 0.444 14 A N 0.789 123.573 122.820 -0.060 0.000 1.969 14 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 14 A C 2.033 179.545 177.584 -0.120 0.000 1.169 14 A CA 1.270 53.257 52.037 -0.084 0.000 0.635 14 A CB -0.350 18.630 19.000 -0.033 0.000 0.810 14 A HN 0.258 nan 8.150 nan 0.000 0.445 15 M N 0.408 119.932 119.600 -0.126 0.000 2.067 15 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 15 M C 1.846 178.004 176.300 -0.237 0.000 1.069 15 M CA 1.232 56.434 55.300 -0.163 0.000 1.117 15 M CB -1.847 30.658 32.600 -0.158 0.000 1.334 15 M HN 0.426 nan 8.290 nan 0.000 0.407 16 N N 1.119 119.648 118.700 -0.285 0.000 2.021 16 N HA -0.208 4.532 4.740 -0.000 0.000 0.198 16 N C 1.318 176.686 175.510 -0.236 0.000 1.041 16 N CA 1.999 54.791 53.050 -0.429 0.000 0.862 16 N CB -0.652 37.671 38.487 -0.273 0.000 1.048 16 N HN 0.332 nan 8.380 nan 0.000 0.427 17 D N 0.711 121.043 120.400 -0.114 0.000 2.158 17 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 17 D C 1.968 178.244 176.300 -0.041 0.000 0.995 17 D CA 0.800 54.773 54.000 -0.044 0.000 0.846 17 D CB -0.211 40.553 40.800 -0.061 0.000 0.941 17 D HN 0.323 nan 8.370 nan 0.000 0.456 18 M N 0.250 119.795 119.600 -0.091 0.000 2.064 18 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 18 M C 0.766 177.047 176.300 -0.032 0.000 1.073 18 M CA 1.663 56.917 55.300 -0.075 0.000 1.124 18 M CB 0.146 32.682 32.600 -0.108 0.000 1.326 18 M HN -0.147 nan 8.290 nan 0.000 0.410 19 D N -0.782 119.568 120.400 -0.085 0.000 2.347 19 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 19 D C 1.465 177.967 176.300 0.337 0.000 0.976 19 D CA 1.109 55.109 54.000 0.001 0.000 0.884 19 D CB 0.069 40.765 40.800 -0.172 0.000 0.915 19 D HN 0.491 nan 8.370 nan 0.000 0.526 20 F N -0.329 119.608 119.950 -0.021 0.000 2.699 20 F HA 0.158 4.685 4.527 0.000 0.000 0.295 20 F C 1.803 177.593 175.800 -0.017 0.000 1.052 20 F CA -0.175 57.814 58.000 -0.017 0.000 1.239 20 F CB 0.809 39.799 39.000 -0.017 0.000 1.018 20 F HN -0.246 nan 8.300 nan 0.000 0.627 21 Q N 0.169 120.072 119.800 0.171 0.000 2.171 21 Q HA 0.088 4.428 4.340 -0.000 0.000 0.218 21 Q C -0.421 175.608 176.000 0.048 0.000 0.822 21 Q CA -0.127 55.726 55.803 0.085 0.000 0.987 21 Q CB 0.614 29.390 28.738 0.063 0.000 1.144 21 Q HN 0.230 nan 8.270 nan 0.000 0.494 22 N N 1.719 120.448 118.700 0.048 0.000 2.740 22 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 22 N C -1.494 174.018 175.510 0.003 0.000 1.062 22 N CA 0.755 53.819 53.050 0.024 0.000 0.704 22 N CB -0.454 38.049 38.487 0.027 0.000 0.968 22 N HN 0.130 nan 8.380 nan 0.000 0.547 23 K N 0.559 120.949 120.400 -0.016 0.000 2.292 23 K HA 0.504 4.824 4.320 -0.000 0.000 0.257 23 K C -0.534 176.004 176.600 -0.104 0.000 0.940 23 K CA -0.694 55.567 56.287 -0.043 0.000 0.811 23 K CB 1.401 33.879 32.500 -0.037 0.000 1.120 23 K HN 0.092 nan 8.250 nan 0.000 0.428 24 L N 3.224 124.362 121.223 -0.141 0.000 2.313 24 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 24 L C -0.293 176.303 176.870 -0.457 0.000 1.013 24 L CA -0.719 53.921 54.840 -0.333 0.000 0.816 24 L CB 1.706 43.549 42.059 -0.360 0.000 1.236 24 L HN 0.472 nan 8.230 nan 0.000 0.419 25 Q N 2.694 122.181 119.800 -0.521 0.000 2.241 25 Q HA 0.600 4.940 4.340 -0.000 0.000 0.254 25 Q C -1.440 174.198 176.000 -0.603 0.000 0.917 25 Q CA -0.283 55.279 55.803 -0.402 0.000 0.919 25 Q CB 2.020 30.609 28.738 -0.249 0.000 1.237 25 Q HN 0.365 nan 8.270 nan 0.000 0.434 26 F N 0.095 120.031 119.950 -0.023 0.000 2.588 26 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 26 F C -0.276 175.557 175.800 0.055 0.000 1.069 26 F CA -1.176 56.831 58.000 0.013 0.000 0.931 26 F CB 1.645 40.650 39.000 0.008 0.000 1.260 26 F HN 0.474 nan 8.300 nan 0.000 0.465 27 A N 2.247 125.258 122.820 0.318 0.000 2.253 27 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 27 A C -0.606 177.155 177.584 0.295 0.000 1.327 27 A CA -0.517 51.692 52.037 0.286 0.000 0.917 27 A CB 0.275 19.474 19.000 0.333 0.000 1.162 27 A HN 0.789 nan 8.150 nan 0.000 0.535 28 V N 0.103 120.144 119.914 0.212 0.000 3.204 28 V HA 0.593 4.713 4.120 -0.000 0.000 0.316 28 V C -0.152 176.029 176.094 0.144 0.000 1.160 28 V CA -1.042 61.367 62.300 0.181 0.000 1.044 28 V CB 1.611 33.525 31.823 0.153 0.000 1.136 28 V HN 0.717 nan 8.190 nan 0.000 0.455 29 D N 1.350 121.848 120.400 0.165 0.000 2.350 29 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 29 D C 0.776 177.049 176.300 -0.045 0.000 1.119 29 D CA 0.236 54.269 54.000 0.054 0.000 0.886 29 D CB 1.552 42.417 40.800 0.108 0.000 1.195 29 D HN 0.803 nan 8.370 nan 0.000 0.437 30 D N 3.468 123.796 120.400 -0.121 0.000 2.354 30 D HA -0.193 4.447 4.640 -0.000 0.000 0.216 30 D C 0.980 177.184 176.300 -0.160 0.000 0.970 30 D CA 0.629 54.562 54.000 -0.113 0.000 0.905 30 D CB -0.006 40.732 40.800 -0.103 0.000 0.903 30 D HN 0.450 nan 8.370 nan 0.000 0.508 31 R N 0.404 120.698 120.500 -0.342 0.000 2.317 31 R HA 0.330 4.670 4.340 -0.000 0.000 0.208 31 R C 0.698 177.016 176.300 0.030 0.000 0.914 31 R CA -0.011 55.921 56.100 -0.279 0.000 1.060 31 R CB 0.469 30.408 30.300 -0.602 0.000 1.015 31 R HN 0.038 nan 8.270 nan 0.000 0.498 32 A N 2.009 124.911 122.820 0.137 0.000 2.362 32 A HA 0.306 4.626 4.320 -0.000 0.000 0.276 32 A C 0.590 178.264 177.584 0.150 0.000 1.153 32 A CA -0.456 51.762 52.037 0.303 0.000 0.813 32 A CB 0.471 19.677 19.000 0.344 0.000 1.081 32 A HN 0.302 nan 8.150 nan 0.000 0.507 33 S N 2.674 118.454 115.700 0.133 0.000 2.634 33 S HA 0.256 4.726 4.470 -0.000 0.000 0.261 33 S C 0.948 175.588 174.600 0.066 0.000 1.271 33 S CA -0.063 58.185 58.200 0.080 0.000 0.985 33 S CB 0.660 63.900 63.200 0.067 0.000 0.968 33 S HN 0.660 nan 8.310 nan 0.000 0.568 34 K N 0.604 121.032 120.400 0.047 0.000 2.002 34 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 34 K C 2.359 178.980 176.600 0.034 0.000 1.048 34 K CA 1.382 57.693 56.287 0.040 0.000 0.930 34 K CB -1.098 31.421 32.500 0.031 0.000 0.714 34 K HN 0.798 nan 8.250 nan 0.000 0.438 35 G N 1.554 110.372 108.800 0.030 0.000 2.440 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 35 G C 1.174 176.085 174.900 0.017 0.000 1.154 35 G CA 0.993 46.106 45.100 0.022 0.000 0.767 35 G HN 0.357 nan 8.290 nan 0.000 0.552 36 E N 0.008 120.224 120.200 0.027 0.000 2.031 36 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 36 E C 2.736 179.341 176.600 0.008 0.000 0.994 36 E CA 1.068 57.478 56.400 0.016 0.000 0.800 36 E CB -0.279 29.448 29.700 0.045 0.000 0.752 36 E HN 0.285 nan 8.360 nan 0.000 0.447 37 V N 1.793 121.724 119.914 0.029 0.000 2.380 37 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 37 V C 2.348 178.432 176.094 -0.017 0.000 1.063 37 V CA 1.872 64.178 62.300 0.010 0.000 1.055 37 V CB -0.890 30.956 31.823 0.038 0.000 0.657 37 V HN 0.324 nan 8.190 nan 0.000 0.455 38 A N 0.136 122.957 122.820 0.002 0.000 1.841 38 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 38 A C 2.047 179.627 177.584 -0.008 0.000 1.199 38 A CA 2.054 54.093 52.037 0.002 0.000 0.621 38 A CB -0.791 18.216 19.000 0.012 0.000 0.835 38 A HN 0.544 nan 8.150 nan 0.000 0.445 39 D N 0.039 120.434 120.400 -0.009 0.000 2.182 39 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 39 D C 2.285 178.574 176.300 -0.019 0.000 0.999 39 D CA 1.913 55.905 54.000 -0.012 0.000 0.850 39 D CB -0.885 39.904 40.800 -0.019 0.000 0.994 39 D HN 0.414 nan 8.370 nan 0.000 0.450 40 A N 0.878 123.676 122.820 -0.037 0.000 1.944 40 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 40 A C 2.635 180.203 177.584 -0.026 0.000 1.237 40 A CA 2.754 54.764 52.037 -0.046 0.000 0.668 40 A CB -1.104 17.855 19.000 -0.068 0.000 0.830 40 A HN 0.213 nan 8.150 nan 0.000 0.471 41 V N -0.297 119.582 119.914 -0.058 0.000 2.270 41 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 41 V C 2.252 178.400 176.094 0.089 0.000 1.043 41 V CA 2.140 64.412 62.300 -0.047 0.000 1.014 41 V CB -0.992 30.739 31.823 -0.153 0.000 0.645 41 V HN 0.674 nan 8.190 nan 0.000 0.447 42 E N -0.076 120.153 120.200 0.047 0.000 2.331 42 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 42 E C 2.021 178.661 176.600 0.067 0.000 1.008 42 E CA 1.329 57.766 56.400 0.062 0.000 0.843 42 E CB -0.037 29.682 29.700 0.033 0.000 0.761 42 E HN 0.731 nan 8.360 nan 0.000 0.507 43 E N 0.364 120.596 120.200 0.053 0.000 2.057 43 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 43 E C 2.011 178.617 176.600 0.011 0.000 0.959 43 E CA 0.144 56.558 56.400 0.022 0.000 0.828 43 E CB 0.064 29.761 29.700 -0.006 0.000 0.800 43 E HN -0.003 nan 8.360 nan 0.000 0.460 44 Q N -0.312 119.496 119.800 0.013 0.000 2.443 44 Q HA -0.134 4.206 4.340 -0.000 0.000 0.213 44 Q C 0.688 176.453 176.000 -0.391 0.000 0.982 44 Q CA 1.354 57.064 55.803 -0.155 0.000 0.894 44 Q CB 0.192 28.838 28.738 -0.152 0.000 0.947 44 Q HN 0.440 nan 8.270 nan 0.000 0.480 45 Y N -1.224 119.072 120.300 -0.007 0.000 2.448 45 Y HA 0.125 4.675 4.550 -0.000 0.000 0.257 45 Y C -0.008 175.905 175.900 0.021 0.000 1.089 45 Y CA -0.739 57.374 58.100 0.022 0.000 1.245 45 Y CB 0.828 39.320 38.460 0.054 0.000 1.282 45 Y HN -0.011 nan 8.280 nan 0.000 0.529 46 D N 1.689 122.167 120.400 0.130 0.000 3.729 46 D HA -0.109 4.531 4.640 -0.000 0.000 0.242 46 D C -0.767 175.588 176.300 0.092 0.000 1.091 46 D CA 1.181 55.229 54.000 0.079 0.000 1.096 46 D CB -0.704 40.124 40.800 0.045 0.000 0.901 46 D HN 0.257 nan 8.370 nan 0.000 0.416 47 V N -0.361 119.605 119.914 0.086 0.000 3.121 47 V HA 0.785 4.905 4.120 -0.000 0.000 0.308 47 V C -0.186 175.939 176.094 0.051 0.000 1.492 47 V CA -0.488 61.855 62.300 0.071 0.000 1.034 47 V CB 2.061 33.935 31.823 0.086 0.000 1.066 47 V HN 0.239 nan 8.190 nan 0.000 0.472 48 T N 0.965 115.544 114.554 0.043 0.000 2.791 48 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 48 T C -0.595 174.124 174.700 0.032 0.000 0.999 48 T CA -0.266 61.854 62.100 0.032 0.000 0.952 48 T CB 1.261 70.145 68.868 0.026 0.000 0.938 48 T HN 0.725 nan 8.240 nan 0.000 0.444 49 V N 4.467 124.398 119.914 0.029 0.000 2.432 49 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 49 V C 1.027 177.135 176.094 0.023 0.000 1.046 49 V CA -0.195 62.122 62.300 0.029 0.000 0.945 49 V CB 1.209 33.048 31.823 0.027 0.000 0.992 49 V HN 0.828 nan 8.190 nan 0.000 0.471 50 E N 2.989 123.203 120.200 0.023 0.000 2.057 50 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 50 E C 0.633 177.243 176.600 0.018 0.000 0.969 50 E CA 0.602 57.013 56.400 0.019 0.000 0.812 50 E CB 0.403 30.114 29.700 0.017 0.000 0.777 50 E HN 0.764 nan 8.360 nan 0.000 0.455 51 Q N -0.228 119.584 119.800 0.020 0.000 2.418 51 Q HA 0.470 4.810 4.340 -0.000 0.000 0.282 51 Q C -1.918 174.097 176.000 0.024 0.000 1.044 51 Q CA -0.463 55.352 55.803 0.019 0.000 0.813 51 Q CB 2.459 31.206 28.738 0.015 0.000 1.428 51 Q HN -0.094 nan 8.270 nan 0.000 0.402 52 V N 3.374 123.303 119.914 0.025 0.000 2.569 52 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 52 V C -0.977 175.131 176.094 0.024 0.000 1.044 52 V CA -0.842 61.477 62.300 0.032 0.000 0.874 52 V CB 2.075 33.923 31.823 0.041 0.000 1.002 52 V HN 0.764 nan 8.190 nan 0.000 0.424 53 N N 2.438 121.150 118.700 0.019 0.000 2.405 53 N HA 0.670 5.410 4.740 -0.000 0.000 0.299 53 N C -0.294 175.222 175.510 0.011 0.000 1.075 53 N CA -0.311 52.745 53.050 0.009 0.000 0.884 53 N CB 2.618 41.103 38.487 -0.002 0.000 1.194 53 N HN 0.803 nan 8.380 nan 0.000 0.491 54 T N -1.649 112.911 114.554 0.009 0.000 2.930 54 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 54 T C -0.735 173.964 174.700 -0.002 0.000 1.052 54 T CA -0.816 61.291 62.100 0.011 0.000 1.017 54 T CB 2.533 71.414 68.868 0.023 0.000 1.137 54 T HN 0.520 nan 8.240 nan 0.000 0.511 55 Q N 1.324 121.121 119.800 -0.005 0.000 2.327 55 Q HA 0.264 4.604 4.340 -0.000 0.000 0.265 55 Q C -1.784 174.213 176.000 -0.005 0.000 0.993 55 Q CA -0.727 55.069 55.803 -0.012 0.000 0.885 55 Q CB 1.625 30.345 28.738 -0.029 0.000 1.379 55 Q HN 0.705 nan 8.270 nan 0.000 0.408 56 N N 2.810 121.508 118.700 -0.002 0.000 2.415 56 N HA 0.182 4.922 4.740 -0.000 0.000 0.246 56 N C -0.847 174.665 175.510 0.003 0.000 1.078 56 N CA 0.213 53.264 53.050 0.002 0.000 0.942 56 N CB 1.467 39.952 38.487 -0.003 0.000 1.140 56 N HN 0.543 nan 8.380 nan 0.000 0.501 57 T N 2.438 116.999 114.554 0.013 0.000 2.898 57 T HA 0.090 4.440 4.350 -0.000 0.000 0.301 57 T C 1.783 176.495 174.700 0.019 0.000 1.049 57 T CA -0.251 61.860 62.100 0.019 0.000 1.095 57 T CB 0.629 69.523 68.868 0.042 0.000 0.976 57 T HN 0.241 nan 8.240 nan 0.000 0.539 58 M N 2.024 121.636 119.600 0.019 0.000 2.747 58 M HA 0.034 4.514 4.480 -0.000 0.000 0.221 58 M C 0.244 176.557 176.300 0.021 0.000 1.107 58 M CA 0.543 55.852 55.300 0.015 0.000 1.031 58 M CB -1.084 31.524 32.600 0.013 0.000 1.727 58 M HN 0.444 nan 8.290 nan 0.000 0.517 59 D N -0.838 119.580 120.400 0.030 0.000 2.433 59 D HA 0.293 4.933 4.640 -0.000 0.000 0.211 59 D C 1.429 177.746 176.300 0.028 0.000 1.114 59 D CA 0.620 54.641 54.000 0.034 0.000 0.837 59 D CB 0.575 41.408 40.800 0.055 0.000 0.984 59 D HN 0.442 nan 8.370 nan 0.000 0.505 60 G N 0.949 109.760 108.800 0.020 0.000 2.159 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 60 G C 0.211 175.118 174.900 0.012 0.000 0.977 60 G CA 0.016 45.121 45.100 0.008 0.000 0.652 60 G HN 0.364 nan 8.290 nan 0.000 0.531 61 E N -0.536 119.684 120.200 0.034 0.000 2.299 61 E HA 0.568 4.918 4.350 -0.000 0.000 0.265 61 E C -0.308 176.322 176.600 0.050 0.000 0.911 61 E CA -0.963 55.467 56.400 0.051 0.000 0.789 61 E CB 1.678 31.435 29.700 0.095 0.000 1.246 61 E HN 0.157 nan 8.360 nan 0.000 0.427 62 K N 2.152 122.585 120.400 0.055 0.000 2.213 62 K HA 0.232 4.552 4.320 -0.000 0.000 0.270 62 K C -0.906 175.736 176.600 0.070 0.000 1.002 62 K CA -0.489 55.826 56.287 0.047 0.000 0.868 62 K CB 1.013 33.535 32.500 0.036 0.000 1.093 62 K HN 0.285 nan 8.250 nan 0.000 0.454 63 K N 2.620 123.040 120.400 0.034 0.000 2.130 63 K HA 0.500 4.820 4.320 -0.000 0.000 0.268 63 K C -1.517 175.086 176.600 0.006 0.000 0.983 63 K CA -0.568 55.720 56.287 0.002 0.000 0.893 63 K CB 1.570 33.996 32.500 -0.123 0.000 1.066 63 K HN 0.630 nan 8.250 nan 0.000 0.450 64 A N 3.381 126.224 122.820 0.038 0.000 2.343 64 A HA 0.481 4.801 4.320 -0.000 0.000 0.308 64 A C -1.337 176.269 177.584 0.037 0.000 1.092 64 A CA -0.774 51.301 52.037 0.063 0.000 0.751 64 A CB 1.527 20.610 19.000 0.137 0.000 1.203 64 A HN 0.458 nan 8.150 nan 0.000 0.452 65 V N 3.421 123.338 119.914 0.005 0.000 2.333 65 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 65 V C -0.257 175.849 176.094 0.020 0.000 1.028 65 V CA -0.400 61.885 62.300 -0.025 0.000 0.851 65 V CB 1.101 32.896 31.823 -0.046 0.000 1.000 65 V HN 0.622 nan 8.190 nan 0.000 0.456 66 V N 5.771 125.708 119.914 0.038 0.000 2.398 66 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 66 V C 0.161 176.273 176.094 0.030 0.000 1.026 66 V CA -0.767 61.575 62.300 0.071 0.000 0.868 66 V CB 1.722 33.653 31.823 0.180 0.000 0.982 66 V HN 0.833 nan 8.190 nan 0.000 0.443 67 R N 4.292 124.808 120.500 0.027 0.000 2.338 67 R HA 0.641 4.981 4.340 -0.000 0.000 0.317 67 R C -0.954 175.360 176.300 0.024 0.000 0.968 67 R CA -0.610 55.500 56.100 0.017 0.000 0.849 67 R CB 1.026 31.335 30.300 0.014 0.000 1.128 67 R HN 0.694 nan 8.270 nan 0.000 0.448 68 L N 2.401 123.637 121.223 0.023 0.000 2.456 68 L HA 0.288 4.628 4.340 -0.000 0.000 0.257 68 L C 0.814 177.698 176.870 0.024 0.000 1.162 68 L CA -0.545 54.312 54.840 0.027 0.000 0.808 68 L CB 1.401 43.478 42.059 0.029 0.000 1.136 68 L HN 0.758 nan 8.230 nan 0.000 0.466 69 S N -0.463 115.252 115.700 0.025 0.000 2.589 69 S HA 0.037 4.507 4.470 -0.000 0.000 0.265 69 S C 0.786 175.398 174.600 0.020 0.000 1.342 69 S CA -0.512 57.700 58.200 0.021 0.000 1.005 69 S CB 0.793 64.006 63.200 0.021 0.000 0.909 69 S HN 0.677 nan 8.310 nan 0.000 0.555 70 E N 0.839 121.049 120.200 0.017 0.000 2.209 70 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 70 E C 1.145 177.756 176.600 0.018 0.000 0.993 70 E CA 1.482 57.892 56.400 0.016 0.000 0.819 70 E CB -0.169 29.539 29.700 0.012 0.000 0.745 70 E HN 0.672 nan 8.360 nan 0.000 0.477 71 D N 1.365 121.776 120.400 0.019 0.000 2.075 71 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 71 D C 0.550 176.865 176.300 0.024 0.000 0.985 71 D CA 0.894 54.906 54.000 0.020 0.000 0.834 71 D CB -0.489 40.324 40.800 0.020 0.000 0.987 71 D HN 0.145 nan 8.370 nan 0.000 0.452 72 D N 1.215 121.633 120.400 0.029 0.000 2.368 72 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 72 D C 0.056 176.376 176.300 0.032 0.000 1.169 72 D CA 0.305 54.326 54.000 0.035 0.000 0.906 72 D CB 1.104 41.930 40.800 0.043 0.000 1.187 72 D HN 0.048 nan 8.370 nan 0.000 0.435 73 D N -0.451 119.970 120.400 0.035 0.000 2.481 73 D HA 0.299 4.939 4.640 -0.000 0.000 0.246 73 D C 0.568 176.886 176.300 0.029 0.000 1.109 73 D CA -0.718 53.301 54.000 0.031 0.000 0.845 73 D CB 1.814 42.632 40.800 0.030 0.000 1.160 73 D HN 0.260 nan 8.370 nan 0.000 0.534 74 A N 4.249 127.080 122.820 0.018 0.000 1.884 74 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 74 A C 1.913 179.496 177.584 -0.002 0.000 1.197 74 A CA 1.871 53.908 52.037 -0.001 0.000 0.637 74 A CB -0.537 18.451 19.000 -0.019 0.000 0.827 74 A HN 0.760 nan 8.150 nan 0.000 0.450 75 Q N -0.638 119.164 119.800 0.003 0.000 2.045 75 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 75 Q C 2.059 178.069 176.000 0.017 0.000 0.991 75 Q CA 1.857 57.662 55.803 0.003 0.000 0.851 75 Q CB -0.324 28.421 28.738 0.012 0.000 0.911 75 Q HN 0.779 nan 8.270 nan 0.000 0.418 76 E N 0.003 120.220 120.200 0.028 0.000 2.160 76 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 76 E C 2.059 178.691 176.600 0.055 0.000 0.991 76 E CA 1.384 57.807 56.400 0.037 0.000 0.810 76 E CB -0.002 29.720 29.700 0.037 0.000 0.742 76 E HN 0.188 nan 8.360 nan 0.000 0.466 77 V N 1.419 121.372 119.914 0.065 0.000 2.239 77 V HA -0.196 3.924 4.120 -0.000 0.000 0.242 77 V C 2.415 178.583 176.094 0.124 0.000 1.038 77 V CA 1.720 64.088 62.300 0.113 0.000 1.002 77 V CB -0.935 30.959 31.823 0.118 0.000 0.641 77 V HN 0.279 nan 8.190 nan 0.000 0.449 78 A N 1.017 123.880 122.820 0.071 0.000 1.997 78 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 78 A C 2.558 180.179 177.584 0.061 0.000 1.172 78 A CA 2.600 54.671 52.037 0.057 0.000 0.645 78 A CB -0.919 18.067 19.000 -0.024 0.000 0.813 78 A HN 0.741 nan 8.150 nan 0.000 0.454 79 S N 1.220 116.949 115.700 0.047 0.000 2.370 79 S HA -0.297 4.173 4.470 -0.000 0.000 0.226 79 S C 2.104 176.733 174.600 0.049 0.000 1.033 79 S CA 1.513 59.736 58.200 0.038 0.000 1.011 79 S CB -0.656 62.562 63.200 0.031 0.000 0.852 79 S HN 0.795 nan 8.310 nan 0.000 0.457 80 R N 2.144 122.684 120.500 0.065 0.000 2.115 80 R HA 0.112 4.452 4.340 -0.000 0.000 0.230 80 R C 1.634 177.972 176.300 0.063 0.000 1.111 80 R CA 1.158 57.293 56.100 0.059 0.000 0.976 80 R CB -1.098 29.238 30.300 0.059 0.000 0.870 80 R HN 0.736 nan 8.270 nan 0.000 0.445 81 I N 0.000 120.627 120.570 0.095 0.000 0.000 81 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 81 I CA 0.000 61.360 61.300 0.100 0.000 0.000 81 I CB 0.000 38.101 38.000 0.168 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000