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 1q82_1_T 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 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.137 63.200 -0.106 0.000 0.593 2 W N 3.506 124.805 121.300 -0.003 0.000 2.261 2 W HA 0.573 5.233 4.660 0.000 0.000 0.323 2 W C -0.733 175.782 176.519 -0.006 0.000 1.243 2 W CA -0.425 56.919 57.345 -0.002 0.000 1.210 2 W CB -0.017 29.442 29.460 -0.002 0.000 1.149 2 W HN 0.507 nan 8.180 nan 0.000 0.562 3 D N 1.677 122.192 120.400 0.192 0.000 2.283 3 D HA 0.142 4.782 4.640 0.000 0.000 0.248 3 D C 1.194 177.624 176.300 0.218 0.000 1.072 3 D CA -0.500 53.537 54.000 0.062 0.000 0.929 3 D CB 2.845 43.679 40.800 0.057 0.000 1.182 3 D HN 0.119 nan 8.370 nan 0.000 0.433 4 V N 1.308 121.269 119.914 0.077 0.000 2.283 4 V HA -0.087 4.033 4.120 0.000 0.000 0.243 4 V C 1.245 177.402 176.094 0.105 0.000 1.039 4 V CA 0.976 63.371 62.300 0.159 0.000 1.016 4 V CB -0.127 31.714 31.823 0.031 0.000 0.650 4 V HN 0.460 nan 8.190 nan 0.000 0.449 5 I N 0.301 120.888 120.570 0.028 0.000 2.365 5 I HA 0.159 4.329 4.170 0.000 0.000 0.291 5 I C 1.127 177.280 176.117 0.059 0.000 1.004 5 I CA 0.126 61.425 61.300 -0.001 0.000 1.311 5 I CB 1.306 39.270 38.000 -0.060 0.000 1.401 5 I HN 0.090 nan 8.210 nan 0.000 0.491 6 K N 3.839 124.262 120.400 0.039 0.000 2.141 6 K HA 0.121 4.441 4.320 0.000 0.000 0.202 6 K C -0.446 176.240 176.600 0.143 0.000 1.045 6 K CA 0.561 56.878 56.287 0.049 0.000 0.971 6 K CB 0.326 32.794 32.500 -0.053 0.000 0.795 6 K HN 0.819 nan 8.250 nan 0.000 0.459 7 H N -3.374 115.826 119.070 0.216 0.000 2.919 7 H HA 0.246 4.802 4.556 0.000 0.000 0.270 7 H C -3.276 172.229 175.328 0.295 0.000 1.412 7 H CA -1.822 54.366 56.048 0.233 0.000 1.261 7 H CB 0.246 30.094 29.762 0.144 0.000 1.850 7 H HN -0.243 nan 8.280 nan 0.000 0.478 8 P HA 0.108 nan 4.420 nan 0.000 0.276 8 P C -0.670 176.748 177.300 0.195 0.000 1.243 8 P CA -0.037 63.136 63.100 0.122 0.000 0.768 8 P CB 0.293 31.999 31.700 0.009 0.000 0.856 9 H N 4.024 123.078 119.070 -0.028 0.000 2.911 9 H HA 0.232 4.788 4.556 0.000 0.000 0.273 9 H C -0.804 174.488 175.328 -0.060 0.000 1.157 9 H CA -0.221 55.839 56.048 0.020 0.000 1.402 9 H CB 0.418 30.171 29.762 -0.014 0.000 1.463 9 H HN 0.127 nan 8.280 nan 0.000 0.475 10 V N 6.683 126.445 119.914 -0.254 0.000 2.311 10 V HA 0.416 4.536 4.120 0.000 0.000 0.275 10 V C -0.476 175.460 176.094 -0.263 0.000 1.022 10 V CA 0.079 62.251 62.300 -0.214 0.000 0.830 10 V CB 1.023 32.765 31.823 -0.135 0.000 1.012 10 V HN 0.932 nan 8.190 nan 0.000 0.452 11 T N 1.479 115.899 114.554 -0.223 0.000 2.841 11 T HA 0.535 4.885 4.350 0.000 0.000 0.296 11 T C 0.642 175.278 174.700 -0.108 0.000 1.166 11 T CA -0.115 61.883 62.100 -0.169 0.000 1.007 11 T CB 1.742 70.508 68.868 -0.171 0.000 1.253 11 T HN 0.465 nan 8.240 nan 0.000 0.511 12 E N 0.842 120.992 120.200 -0.083 0.000 2.065 12 E HA -0.171 4.179 4.350 0.000 0.000 0.201 12 E C 1.933 178.482 176.600 -0.085 0.000 1.016 12 E CA 1.690 58.043 56.400 -0.079 0.000 0.818 12 E CB -0.188 29.478 29.700 -0.058 0.000 0.749 12 E HN 0.731 nan 8.360 nan 0.000 0.453 13 K N 0.511 120.878 120.400 -0.055 0.000 2.057 13 K HA -0.125 4.195 4.320 0.000 0.000 0.207 13 K C 2.168 178.732 176.600 -0.060 0.000 1.049 13 K CA 1.244 57.503 56.287 -0.047 0.000 0.931 13 K CB -0.200 32.297 32.500 -0.005 0.000 0.714 13 K HN 0.178 nan 8.250 nan 0.000 0.440 14 A N 1.056 123.851 122.820 -0.042 0.000 1.940 14 A HA -0.182 4.138 4.320 0.000 0.000 0.219 14 A C 2.075 179.592 177.584 -0.112 0.000 1.176 14 A CA 1.550 53.555 52.037 -0.053 0.000 0.631 14 A CB -0.404 18.572 19.000 -0.039 0.000 0.814 14 A HN 0.282 nan 8.150 nan 0.000 0.446 15 M N 0.367 119.887 119.600 -0.134 0.000 2.086 15 M HA -0.123 4.357 4.480 0.000 0.000 0.261 15 M C 1.734 177.879 176.300 -0.259 0.000 1.067 15 M CA 1.294 56.491 55.300 -0.173 0.000 1.116 15 M CB -1.803 30.700 32.600 -0.163 0.000 1.348 15 M HN 0.422 nan 8.290 nan 0.000 0.407 16 N N 0.972 119.493 118.700 -0.299 0.000 2.104 16 N HA -0.172 4.568 4.740 0.000 0.000 0.190 16 N C 1.297 176.603 175.510 -0.339 0.000 1.024 16 N CA 1.510 54.268 53.050 -0.487 0.000 0.853 16 N CB -0.531 37.756 38.487 -0.334 0.000 1.008 16 N HN 0.351 nan 8.380 nan 0.000 0.424 17 D N 0.584 120.886 120.400 -0.164 0.000 2.144 17 D HA -0.093 4.547 4.640 0.000 0.000 0.199 17 D C 1.959 178.217 176.300 -0.069 0.000 0.984 17 D CA 0.539 54.494 54.000 -0.075 0.000 0.834 17 D CB -0.132 40.637 40.800 -0.051 0.000 0.955 17 D HN 0.258 nan 8.370 nan 0.000 0.465 18 M N 0.213 119.746 119.600 -0.111 0.000 2.123 18 M HA -0.132 4.348 4.480 0.000 0.000 0.263 18 M C 0.831 177.097 176.300 -0.058 0.000 1.069 18 M CA 1.534 56.783 55.300 -0.086 0.000 1.133 18 M CB 0.192 32.727 32.600 -0.110 0.000 1.356 18 M HN -0.154 nan 8.290 nan 0.000 0.415 19 D N -0.200 120.124 120.400 -0.127 0.000 2.149 19 D HA -0.069 4.571 4.640 0.000 0.000 0.201 19 D C 1.749 178.206 176.300 0.261 0.000 0.972 19 D CA 1.436 55.420 54.000 -0.025 0.000 0.835 19 D CB -0.193 40.502 40.800 -0.176 0.000 0.966 19 D HN 0.498 nan 8.370 nan 0.000 0.476 20 F N 0.123 120.067 119.950 -0.010 0.000 2.717 20 F HA 0.177 4.704 4.527 0.000 0.000 0.295 20 F C 2.034 177.831 175.800 -0.006 0.000 1.117 20 F CA -0.023 57.973 58.000 -0.007 0.000 1.361 20 F CB 0.559 39.556 39.000 -0.006 0.000 1.112 20 F HN -0.210 nan 8.300 nan 0.000 0.594 21 Q N -0.335 119.561 119.800 0.161 0.000 2.164 21 Q HA 0.068 4.408 4.340 0.000 0.000 0.226 21 Q C -0.302 175.730 176.000 0.054 0.000 0.813 21 Q CA -0.090 55.769 55.803 0.093 0.000 0.978 21 Q CB 0.637 29.417 28.738 0.070 0.000 1.149 21 Q HN 0.182 nan 8.270 nan 0.000 0.489 22 N N 1.657 120.383 118.700 0.044 0.000 2.783 22 N HA -0.146 4.594 4.740 0.000 0.000 0.247 22 N C -1.492 174.024 175.510 0.010 0.000 1.089 22 N CA 0.785 53.850 53.050 0.025 0.000 0.690 22 N CB -0.580 37.926 38.487 0.032 0.000 0.991 22 N HN 0.155 nan 8.380 nan 0.000 0.552 23 K N 0.159 120.555 120.400 -0.006 0.000 2.267 23 K HA 0.644 4.965 4.320 0.000 0.000 0.246 23 K C -0.400 176.165 176.600 -0.059 0.000 0.954 23 K CA -0.783 55.495 56.287 -0.014 0.000 0.824 23 K CB 1.681 34.176 32.500 -0.008 0.000 1.167 23 K HN 0.045 nan 8.250 nan 0.000 0.431 24 L N 2.173 123.358 121.223 -0.065 0.000 2.365 24 L HA 0.387 4.727 4.340 0.000 0.000 0.273 24 L C -0.616 176.101 176.870 -0.254 0.000 1.000 24 L CA -0.793 53.917 54.840 -0.215 0.000 0.819 24 L CB 2.104 44.028 42.059 -0.225 0.000 1.284 24 L HN 0.486 nan 8.230 nan 0.000 0.418 25 Q N 2.398 121.956 119.800 -0.402 0.000 2.282 25 Q HA 0.649 4.989 4.340 0.000 0.000 0.260 25 Q C -1.603 174.116 176.000 -0.468 0.000 0.964 25 Q CA -0.457 55.196 55.803 -0.251 0.000 0.880 25 Q CB 2.492 31.190 28.738 -0.067 0.000 1.286 25 Q HN 0.338 nan 8.270 nan 0.000 0.445 26 F N 0.014 119.961 119.950 -0.006 0.000 2.613 26 F HA 0.627 5.154 4.527 0.000 0.000 0.314 26 F C -0.319 175.430 175.800 -0.084 0.000 1.075 26 F CA -1.147 56.842 58.000 -0.019 0.000 0.945 26 F CB 1.561 40.541 39.000 -0.032 0.000 1.310 26 F HN 0.490 nan 8.300 nan 0.000 0.467 27 A N 1.960 124.799 122.820 0.031 0.000 2.252 27 A HA 0.727 5.047 4.320 0.000 0.000 0.309 27 A C -0.668 176.858 177.584 -0.097 0.000 1.285 27 A CA -0.493 51.447 52.037 -0.161 0.000 0.900 27 A CB 0.210 18.853 19.000 -0.595 0.000 1.157 27 A HN 0.883 nan 8.150 nan 0.000 0.536 28 V N 0.139 120.032 119.914 -0.034 0.000 3.113 28 V HA 0.560 4.680 4.120 0.000 0.000 0.316 28 V C -0.181 175.911 176.094 -0.004 0.000 1.125 28 V CA -1.122 61.180 62.300 0.002 0.000 1.026 28 V CB 1.764 33.601 31.823 0.024 0.000 1.080 28 V HN 0.746 nan 8.190 nan 0.000 0.444 29 D N 2.327 122.753 120.400 0.043 0.000 2.401 29 D HA 0.008 4.648 4.640 0.000 0.000 0.254 29 D C 1.018 177.222 176.300 -0.159 0.000 1.192 29 D CA 0.486 54.446 54.000 -0.066 0.000 0.885 29 D CB 1.279 42.048 40.800 -0.051 0.000 1.147 29 D HN 0.865 nan 8.370 nan 0.000 0.478 30 D N 3.648 123.935 120.400 -0.189 0.000 2.393 30 D HA -0.219 4.421 4.640 0.000 0.000 0.220 30 D C 0.909 177.085 176.300 -0.208 0.000 0.974 30 D CA 0.635 54.536 54.000 -0.165 0.000 0.931 30 D CB -0.012 40.705 40.800 -0.138 0.000 0.889 30 D HN 0.479 nan 8.370 nan 0.000 0.512 31 R N 0.322 120.587 120.500 -0.391 0.000 2.300 31 R HA 0.309 4.649 4.340 0.000 0.000 0.199 31 R C 0.925 177.187 176.300 -0.064 0.000 0.920 31 R CA 0.136 56.031 56.100 -0.343 0.000 1.046 31 R CB 0.369 30.251 30.300 -0.696 0.000 0.984 31 R HN 0.073 nan 8.270 nan 0.000 0.493 32 A N 1.903 124.736 122.820 0.021 0.000 2.401 32 A HA 0.310 4.630 4.320 0.000 0.000 0.259 32 A C 0.529 178.172 177.584 0.099 0.000 1.103 32 A CA -0.406 51.761 52.037 0.217 0.000 0.789 32 A CB 0.525 19.681 19.000 0.260 0.000 1.035 32 A HN 0.294 nan 8.150 nan 0.000 0.491 33 S N 2.165 117.924 115.700 0.098 0.000 2.681 33 S HA 0.320 4.790 4.470 0.000 0.000 0.270 33 S C 0.870 175.493 174.600 0.039 0.000 1.209 33 S CA -0.283 57.949 58.200 0.053 0.000 0.988 33 S CB 0.829 64.058 63.200 0.048 0.000 1.006 33 S HN 0.649 nan 8.310 nan 0.000 0.558 34 K N 0.510 120.925 120.400 0.025 0.000 2.057 34 K HA -0.046 4.274 4.320 0.000 0.000 0.207 34 K C 2.279 178.889 176.600 0.016 0.000 1.049 34 K CA 1.398 57.696 56.287 0.019 0.000 0.931 34 K CB -1.053 31.456 32.500 0.015 0.000 0.714 34 K HN 0.795 nan 8.250 nan 0.000 0.440 35 G N 1.772 110.582 108.800 0.017 0.000 2.459 35 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 35 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 35 G C 1.194 176.098 174.900 0.008 0.000 1.183 35 G CA 1.047 46.154 45.100 0.012 0.000 0.776 35 G HN 0.358 nan 8.290 nan 0.000 0.552 36 E N -0.023 120.188 120.200 0.018 0.000 2.058 36 E HA -0.105 4.245 4.350 0.000 0.000 0.194 36 E C 2.727 179.326 176.600 -0.001 0.000 0.997 36 E CA 1.093 57.500 56.400 0.012 0.000 0.801 36 E CB -0.275 29.452 29.700 0.045 0.000 0.746 36 E HN 0.287 nan 8.360 nan 0.000 0.450 37 V N 1.654 121.572 119.914 0.006 0.000 2.332 37 V HA -0.327 3.793 4.120 0.000 0.000 0.248 37 V C 2.370 178.437 176.094 -0.046 0.000 1.055 37 V CA 1.930 64.215 62.300 -0.025 0.000 1.038 37 V CB -0.859 30.958 31.823 -0.009 0.000 0.651 37 V HN 0.350 nan 8.190 nan 0.000 0.450 38 A N 0.114 122.922 122.820 -0.019 0.000 1.865 38 A HA -0.261 4.059 4.320 0.000 0.000 0.217 38 A C 2.025 179.599 177.584 -0.017 0.000 1.191 38 A CA 2.141 54.171 52.037 -0.012 0.000 0.623 38 A CB -0.719 18.281 19.000 0.001 0.000 0.826 38 A HN 0.556 nan 8.150 nan 0.000 0.444 39 D N 0.140 120.529 120.400 -0.017 0.000 2.087 39 D HA -0.100 4.540 4.640 0.000 0.000 0.192 39 D C 2.299 178.583 176.300 -0.027 0.000 0.993 39 D CA 1.773 55.762 54.000 -0.019 0.000 0.828 39 D CB -0.828 39.958 40.800 -0.023 0.000 0.968 39 D HN 0.405 nan 8.370 nan 0.000 0.448 40 A N 0.895 123.688 122.820 -0.044 0.000 1.927 40 A HA -0.214 4.106 4.320 0.000 0.000 0.220 40 A C 2.593 180.152 177.584 -0.042 0.000 1.185 40 A CA 1.856 53.859 52.037 -0.056 0.000 0.639 40 A CB -0.919 18.039 19.000 -0.071 0.000 0.820 40 A HN 0.175 nan 8.150 nan 0.000 0.451 41 V N -0.106 119.770 119.914 -0.062 0.000 2.307 41 V HA -0.264 3.856 4.120 0.000 0.000 0.245 41 V C 2.415 178.578 176.094 0.114 0.000 1.045 41 V CA 2.276 64.558 62.300 -0.030 0.000 1.024 41 V CB -0.861 30.881 31.823 -0.136 0.000 0.651 41 V HN 0.663 nan 8.190 nan 0.000 0.449 42 E N 0.003 120.236 120.200 0.054 0.000 2.077 42 E HA -0.241 4.109 4.350 0.000 0.000 0.193 42 E C 2.186 178.822 176.600 0.060 0.000 0.989 42 E CA 1.475 57.916 56.400 0.067 0.000 0.800 42 E CB -0.170 29.550 29.700 0.033 0.000 0.746 42 E HN 0.700 nan 8.360 nan 0.000 0.452 43 E N 0.488 120.701 120.200 0.022 0.000 2.204 43 E HA -0.155 4.195 4.350 0.000 0.000 0.194 43 E C 2.149 178.723 176.600 -0.043 0.000 0.989 43 E CA 0.579 56.972 56.400 -0.011 0.000 0.824 43 E CB 0.088 29.769 29.700 -0.031 0.000 0.756 43 E HN 0.160 nan 8.360 nan 0.000 0.477 44 Q N -0.609 119.160 119.800 -0.052 0.000 2.212 44 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 44 Q C 0.946 176.684 176.000 -0.437 0.000 0.950 44 Q CA 1.130 56.772 55.803 -0.268 0.000 0.863 44 Q CB 0.290 28.804 28.738 -0.372 0.000 0.944 44 Q HN 0.456 nan 8.270 nan 0.000 0.465 45 Y N -0.242 120.061 120.300 0.006 0.000 2.500 45 Y HA 0.188 4.738 4.550 0.000 0.000 0.246 45 Y C -0.078 175.837 175.900 0.025 0.000 1.146 45 Y CA -0.777 57.342 58.100 0.032 0.000 1.230 45 Y CB 0.711 39.212 38.460 0.068 0.000 1.214 45 Y HN 0.007 nan 8.280 nan 0.000 0.526 46 D N 1.781 122.256 120.400 0.125 0.000 2.956 46 D HA -0.130 4.510 4.640 0.000 0.000 0.240 46 D C -0.647 175.707 176.300 0.090 0.000 1.141 46 D CA 0.995 55.041 54.000 0.078 0.000 0.820 46 D CB -0.722 40.108 40.800 0.049 0.000 0.988 46 D HN 0.263 nan 8.370 nan 0.000 0.417 47 V N -1.502 118.468 119.914 0.093 0.000 3.103 47 V HA 0.813 4.933 4.120 0.000 0.000 0.311 47 V C 0.134 176.260 176.094 0.053 0.000 1.322 47 V CA -0.544 61.801 62.300 0.075 0.000 1.063 47 V CB 2.231 34.106 31.823 0.087 0.000 1.090 47 V HN 0.096 nan 8.190 nan 0.000 0.462 48 T N 1.281 115.860 114.554 0.043 0.000 2.893 48 T HA 0.531 4.881 4.350 0.000 0.000 0.324 48 T C -0.409 174.310 174.700 0.031 0.000 1.082 48 T CA -0.180 61.939 62.100 0.033 0.000 0.983 48 T CB 0.834 69.718 68.868 0.026 0.000 1.005 48 T HN 0.685 nan 8.240 nan 0.000 0.475 49 V N 4.458 124.389 119.914 0.029 0.000 2.479 49 V HA 0.101 4.221 4.120 0.000 0.000 0.281 49 V C 1.253 177.360 176.094 0.023 0.000 1.031 49 V CA 0.109 62.426 62.300 0.028 0.000 1.038 49 V CB 0.821 32.658 31.823 0.023 0.000 0.981 49 V HN 0.801 nan 8.190 nan 0.000 0.478 50 E N 2.904 123.119 120.200 0.024 0.000 2.127 50 E HA 0.088 4.438 4.350 0.000 0.000 0.191 50 E C 0.619 177.230 176.600 0.019 0.000 0.964 50 E CA 0.498 56.910 56.400 0.020 0.000 0.832 50 E CB 0.562 30.274 29.700 0.020 0.000 0.790 50 E HN 0.786 nan 8.360 nan 0.000 0.465 51 Q N -0.271 119.543 119.800 0.022 0.000 2.472 51 Q HA 0.429 4.769 4.340 0.000 0.000 0.281 51 Q C -1.911 174.104 176.000 0.026 0.000 0.997 51 Q CA -0.455 55.361 55.803 0.021 0.000 0.828 51 Q CB 2.389 31.138 28.738 0.019 0.000 1.443 51 Q HN -0.131 nan 8.270 nan 0.000 0.390 52 V N 2.950 122.878 119.914 0.023 0.000 2.638 52 V HA 0.555 4.675 4.120 0.000 0.000 0.306 52 V C -0.840 175.266 176.094 0.020 0.000 1.052 52 V CA -0.764 61.552 62.300 0.027 0.000 0.885 52 V CB 2.105 33.943 31.823 0.025 0.000 0.999 52 V HN 0.767 nan 8.190 nan 0.000 0.424 53 N N 1.937 120.649 118.700 0.020 0.000 2.284 53 N HA 0.681 5.421 4.740 0.000 0.000 0.300 53 N C -0.738 174.776 175.510 0.007 0.000 1.047 53 N CA -0.383 52.673 53.050 0.011 0.000 0.821 53 N CB 2.913 41.404 38.487 0.007 0.000 1.337 53 N HN 0.824 nan 8.380 nan 0.000 0.482 54 T N -1.168 113.386 114.554 -0.000 0.000 2.932 54 T HA 0.488 4.838 4.350 0.000 0.000 0.289 54 T C -0.631 174.057 174.700 -0.019 0.000 1.039 54 T CA -0.764 61.331 62.100 -0.008 0.000 1.024 54 T CB 2.660 71.525 68.868 -0.005 0.000 1.090 54 T HN 0.471 nan 8.240 nan 0.000 0.496 55 Q N 1.122 120.904 119.800 -0.031 0.000 2.313 55 Q HA 0.251 4.591 4.340 0.000 0.000 0.260 55 Q C -1.678 174.295 176.000 -0.044 0.000 0.972 55 Q CA -0.691 55.090 55.803 -0.037 0.000 0.886 55 Q CB 1.649 30.359 28.738 -0.046 0.000 1.373 55 Q HN 0.717 nan 8.270 nan 0.000 0.416 56 N N 2.563 121.240 118.700 -0.037 0.000 2.406 56 N HA 0.192 4.932 4.740 0.000 0.000 0.251 56 N C -0.792 174.696 175.510 -0.037 0.000 1.069 56 N CA 0.219 53.245 53.050 -0.039 0.000 0.947 56 N CB 1.484 39.950 38.487 -0.035 0.000 1.111 56 N HN 0.509 nan 8.380 nan 0.000 0.497 57 T N 2.272 116.802 114.554 -0.041 0.000 2.868 57 T HA 0.127 4.477 4.350 0.000 0.000 0.292 57 T C 1.729 176.418 174.700 -0.018 0.000 1.028 57 T CA -0.287 61.793 62.100 -0.033 0.000 1.059 57 T CB 0.640 69.483 68.868 -0.042 0.000 0.991 57 T HN 0.237 nan 8.240 nan 0.000 0.531 58 M N 1.997 121.591 119.600 -0.010 0.000 2.704 58 M HA 0.072 4.552 4.480 0.000 0.000 0.215 58 M C 0.189 176.491 176.300 0.004 0.000 1.156 58 M CA 0.465 55.763 55.300 -0.003 0.000 1.002 58 M CB -1.037 31.563 32.600 -0.000 0.000 1.781 58 M HN 0.429 nan 8.290 nan 0.000 0.486 59 D N -0.756 119.648 120.400 0.007 0.000 2.433 59 D HA 0.311 4.951 4.640 0.000 0.000 0.211 59 D C 1.507 177.814 176.300 0.013 0.000 1.114 59 D CA 0.605 54.616 54.000 0.019 0.000 0.837 59 D CB 0.663 41.488 40.800 0.041 0.000 0.984 59 D HN 0.460 nan 8.370 nan 0.000 0.505 60 G N 0.879 109.677 108.800 -0.002 0.000 2.199 60 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 60 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 60 G C 0.311 175.199 174.900 -0.020 0.000 0.982 60 G CA 0.114 45.207 45.100 -0.011 0.000 0.632 60 G HN 0.384 nan 8.290 nan 0.000 0.529 61 E N -0.289 119.902 120.200 -0.013 0.000 2.264 61 E HA 0.577 4.927 4.350 0.000 0.000 0.260 61 E C -0.262 176.312 176.600 -0.042 0.000 0.961 61 E CA -0.937 55.449 56.400 -0.024 0.000 0.834 61 E CB 1.594 31.296 29.700 0.003 0.000 1.230 61 E HN 0.183 nan 8.360 nan 0.000 0.412 62 K N 1.681 122.050 120.400 -0.052 0.000 2.185 62 K HA 0.239 4.559 4.320 0.000 0.000 0.269 62 K C -0.943 175.620 176.600 -0.062 0.000 0.987 62 K CA -0.484 55.770 56.287 -0.055 0.000 0.865 62 K CB 1.107 33.577 32.500 -0.050 0.000 1.090 62 K HN 0.287 nan 8.250 nan 0.000 0.450 63 K N 2.552 122.905 120.400 -0.079 0.000 2.221 63 K HA 0.546 4.866 4.320 0.000 0.000 0.258 63 K C -1.652 174.920 176.600 -0.046 0.000 0.944 63 K CA -0.706 55.518 56.287 -0.106 0.000 0.823 63 K CB 1.774 34.141 32.500 -0.222 0.000 1.113 63 K HN 0.648 nan 8.250 nan 0.000 0.431 64 A N 3.386 126.210 122.820 0.007 0.000 2.330 64 A HA 0.479 4.799 4.320 0.000 0.000 0.313 64 A C -1.207 176.424 177.584 0.078 0.000 1.124 64 A CA -0.736 51.333 52.037 0.054 0.000 0.774 64 A CB 1.402 20.458 19.000 0.094 0.000 1.198 64 A HN 0.447 nan 8.150 nan 0.000 0.465 65 V N 3.636 123.577 119.914 0.044 0.000 2.318 65 V HA 0.332 4.452 4.120 0.000 0.000 0.271 65 V C -0.275 175.855 176.094 0.061 0.000 1.030 65 V CA -0.390 61.931 62.300 0.036 0.000 0.844 65 V CB 1.055 32.883 31.823 0.008 0.000 1.015 65 V HN 0.599 nan 8.190 nan 0.000 0.460 66 V N 5.968 125.941 119.914 0.097 0.000 2.347 66 V HA 0.460 4.580 4.120 0.000 0.000 0.280 66 V C 0.305 176.438 176.094 0.064 0.000 1.021 66 V CA -0.685 61.675 62.300 0.101 0.000 0.847 66 V CB 1.482 33.415 31.823 0.184 0.000 0.990 66 V HN 0.828 nan 8.190 nan 0.000 0.444 67 R N 4.883 125.409 120.500 0.043 0.000 2.265 67 R HA 0.616 4.956 4.340 0.000 0.000 0.319 67 R C -0.825 175.495 176.300 0.033 0.000 1.006 67 R CA -0.519 55.600 56.100 0.032 0.000 0.880 67 R CB 0.764 31.079 30.300 0.026 0.000 1.077 67 R HN 0.678 nan 8.270 nan 0.000 0.454 68 L N 2.322 123.563 121.223 0.030 0.000 2.416 68 L HA 0.345 4.685 4.340 0.000 0.000 0.262 68 L C 0.704 177.590 176.870 0.027 0.000 1.093 68 L CA -0.791 54.067 54.840 0.030 0.000 0.801 68 L CB 1.449 43.526 42.059 0.030 0.000 1.191 68 L HN 0.724 nan 8.230 nan 0.000 0.459 69 S N -0.880 114.836 115.700 0.026 0.000 2.593 69 S HA 0.085 4.555 4.470 0.000 0.000 0.269 69 S C 0.713 175.327 174.600 0.023 0.000 1.334 69 S CA -0.600 57.614 58.200 0.023 0.000 1.015 69 S CB 0.936 64.149 63.200 0.022 0.000 0.912 69 S HN 0.674 nan 8.310 nan 0.000 0.541 70 E N 0.414 120.626 120.200 0.021 0.000 2.273 70 E HA -0.218 4.132 4.350 0.000 0.000 0.198 70 E C 1.264 177.876 176.600 0.020 0.000 1.002 70 E CA 1.156 57.568 56.400 0.020 0.000 0.828 70 E CB -0.106 29.604 29.700 0.017 0.000 0.747 70 E HN 0.747 nan 8.360 nan 0.000 0.491 71 D N 0.898 121.310 120.400 0.020 0.000 2.144 71 D HA -0.103 4.537 4.640 0.000 0.000 0.200 71 D C 0.245 176.560 176.300 0.024 0.000 0.978 71 D CA 0.817 54.830 54.000 0.021 0.000 0.833 71 D CB 0.216 41.028 40.800 0.020 0.000 0.961 71 D HN 0.082 nan 8.370 nan 0.000 0.470 72 D N 0.207 120.623 120.400 0.027 0.000 2.332 72 D HA 0.163 4.803 4.640 0.000 0.000 0.252 72 D C -0.469 175.849 176.300 0.029 0.000 1.050 72 D CA -0.241 53.778 54.000 0.032 0.000 0.970 72 D CB 1.522 42.344 40.800 0.037 0.000 1.141 72 D HN 0.020 nan 8.370 nan 0.000 0.485 73 D N -0.020 120.398 120.400 0.030 0.000 2.469 73 D HA 0.297 4.937 4.640 0.000 0.000 0.251 73 D C 0.551 176.862 176.300 0.019 0.000 1.173 73 D CA -0.589 53.426 54.000 0.025 0.000 0.882 73 D CB 1.658 42.473 40.800 0.026 0.000 1.129 73 D HN 0.312 nan 8.370 nan 0.000 0.549 74 A N 4.080 126.905 122.820 0.008 0.000 1.884 74 A HA -0.295 4.026 4.320 0.000 0.000 0.219 74 A C 1.911 179.484 177.584 -0.019 0.000 1.197 74 A CA 1.784 53.812 52.037 -0.015 0.000 0.637 74 A CB -0.541 18.442 19.000 -0.028 0.000 0.827 74 A HN 0.750 nan 8.150 nan 0.000 0.450 75 Q N -0.681 119.113 119.800 -0.010 0.000 2.156 75 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 75 Q C 2.049 178.049 176.000 0.001 0.000 0.995 75 Q CA 2.138 57.935 55.803 -0.010 0.000 0.877 75 Q CB -0.313 28.428 28.738 0.005 0.000 0.920 75 Q HN 0.830 nan 8.270 nan 0.000 0.416 76 E N -0.215 119.993 120.200 0.014 0.000 2.076 76 E HA -0.108 4.242 4.350 0.000 0.000 0.190 76 E C 2.180 178.804 176.600 0.040 0.000 0.979 76 E CA 1.153 57.569 56.400 0.026 0.000 0.807 76 E CB 0.035 29.754 29.700 0.031 0.000 0.761 76 E HN 0.130 nan 8.360 nan 0.000 0.454 77 V N 1.778 121.717 119.914 0.043 0.000 2.332 77 V HA -0.284 3.836 4.120 0.000 0.000 0.248 77 V C 2.353 178.491 176.094 0.074 0.000 1.055 77 V CA 1.987 64.333 62.300 0.076 0.000 1.038 77 V CB -0.720 31.133 31.823 0.050 0.000 0.651 77 V HN 0.312 nan 8.190 nan 0.000 0.450 78 A N 0.543 123.369 122.820 0.011 0.000 2.016 78 A HA -0.111 4.209 4.320 0.000 0.000 0.217 78 A C 2.453 180.051 177.584 0.024 0.000 1.162 78 A CA 1.532 53.567 52.037 -0.004 0.000 0.662 78 A CB -0.545 18.415 19.000 -0.068 0.000 0.812 78 A HN 0.680 nan 8.150 nan 0.000 0.450 79 S N 0.819 116.533 115.700 0.025 0.000 2.474 79 S HA -0.158 4.312 4.470 0.000 0.000 0.235 79 S C 1.711 176.335 174.600 0.040 0.000 0.997 79 S CA 0.890 59.105 58.200 0.024 0.000 0.949 79 S CB -0.437 62.775 63.200 0.019 0.000 0.766 79 S HN 0.755 nan 8.310 nan 0.000 0.517 80 R N 1.582 122.120 120.500 0.064 0.000 2.320 80 R HA 0.357 4.697 4.340 0.000 0.000 0.211 80 R C 0.796 177.142 176.300 0.077 0.000 0.931 80 R CA 0.040 56.180 56.100 0.068 0.000 1.071 80 R CB -0.762 29.584 30.300 0.077 0.000 1.025 80 R HN 0.666 nan 8.270 nan 0.000 0.495 81 I N 0.000 120.622 120.570 0.086 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.355 61.300 0.091 0.000 0.000 81 I CB 0.000 38.094 38.000 0.157 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000