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 2qbj_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 1.472 122.041 120.570 -0.001 0.000 2.948 3 I HA 0.071 4.241 4.170 0.000 0.000 0.284 3 I C 0.752 176.868 176.117 -0.002 0.000 1.181 3 I CA 0.676 61.976 61.300 -0.001 0.000 1.372 3 I CB -0.500 37.499 38.000 -0.001 0.000 1.443 3 I HN 0.330 nan 8.210 nan 0.000 0.554 4 K N 3.641 124.040 120.400 -0.002 0.000 2.991 4 K HA 0.020 4.340 4.320 0.000 0.000 0.309 4 K C 0.566 177.165 176.600 -0.003 0.000 1.122 4 K CA 0.203 56.489 56.287 -0.002 0.000 0.879 4 K CB 1.096 33.594 32.500 -0.002 0.000 1.418 4 K HN 0.429 nan 8.250 nan 0.000 0.369 5 S N 0.664 116.362 115.700 -0.003 0.000 2.440 5 S HA -0.154 4.316 4.470 0.000 0.000 0.238 5 S C 1.701 176.299 174.600 -0.004 0.000 1.010 5 S CA 1.917 60.115 58.200 -0.003 0.000 0.972 5 S CB -0.196 63.002 63.200 -0.004 0.000 0.774 5 S HN 0.622 nan 8.310 nan 0.000 0.501 6 A N 1.799 124.617 122.820 -0.003 0.000 2.032 6 A HA -0.165 4.155 4.320 0.000 0.000 0.221 6 A C 2.144 179.727 177.584 -0.003 0.000 1.165 6 A CA 1.891 53.926 52.037 -0.004 0.000 0.645 6 A CB -0.907 18.091 19.000 -0.003 0.000 0.807 6 A HN 0.689 nan 8.150 nan 0.000 0.453 7 K N -0.194 120.204 120.400 -0.003 0.000 2.052 7 K HA -0.294 4.026 4.320 0.000 0.000 0.215 7 K C 2.180 178.778 176.600 -0.003 0.000 1.053 7 K CA 2.296 58.582 56.287 -0.002 0.000 0.934 7 K CB -0.203 32.296 32.500 -0.002 0.000 0.717 7 K HN 0.544 nan 8.250 nan 0.000 0.450 8 K N 0.231 120.629 120.400 -0.003 0.000 2.057 8 K HA -0.195 4.125 4.320 0.000 0.000 0.206 8 K C 2.216 178.813 176.600 -0.005 0.000 1.050 8 K CA 1.342 57.627 56.287 -0.004 0.000 0.935 8 K CB -0.089 32.408 32.500 -0.005 0.000 0.715 8 K HN -0.054 nan 8.250 nan 0.000 0.439 9 R N 0.713 121.210 120.500 -0.005 0.000 2.096 9 R HA -0.105 4.235 4.340 0.000 0.000 0.240 9 R C 2.049 178.346 176.300 -0.004 0.000 1.139 9 R CA 1.876 57.972 56.100 -0.006 0.000 0.952 9 R CB -0.893 29.404 30.300 -0.006 0.000 0.854 9 R HN 0.370 nan 8.270 nan 0.000 0.436 10 A N 0.291 123.110 122.820 -0.003 0.000 1.892 10 A HA -0.191 4.129 4.320 0.000 0.000 0.218 10 A C 2.268 179.852 177.584 -0.000 0.000 1.188 10 A CA 2.020 54.056 52.037 -0.001 0.000 0.631 10 A CB -0.710 18.290 19.000 -0.001 0.000 0.822 10 A HN 0.390 nan 8.150 nan 0.000 0.447 11 I N -1.109 119.461 120.570 -0.001 0.000 2.353 11 I HA -0.237 3.933 4.170 0.000 0.000 0.248 11 I C 2.750 178.867 176.117 -0.001 0.000 1.119 11 I CA 1.500 62.800 61.300 0.000 0.000 1.417 11 I CB -0.444 37.556 38.000 -0.001 0.000 1.078 11 I HN 0.514 nan 8.210 nan 0.000 0.421 12 Q N 0.635 120.433 119.800 -0.004 0.000 2.096 12 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 12 Q C 2.345 178.342 176.000 -0.005 0.000 0.982 12 Q CA 2.312 58.111 55.803 -0.007 0.000 0.850 12 Q CB -0.033 28.699 28.738 -0.010 0.000 0.901 12 Q HN 0.421 nan 8.270 nan 0.000 0.422 13 S N -0.136 115.563 115.700 -0.002 0.000 2.345 13 S HA -0.173 4.297 4.470 0.000 0.000 0.219 13 S C 1.864 176.469 174.600 0.008 0.000 1.031 13 S CA 1.156 59.356 58.200 0.001 0.000 0.984 13 S CB -0.378 62.822 63.200 -0.000 0.000 0.874 13 S HN 0.455 nan 8.310 nan 0.000 0.451 14 E N 1.369 121.573 120.200 0.007 0.000 2.033 14 E HA -0.200 4.150 4.350 0.000 0.000 0.199 14 E C 2.081 178.692 176.600 0.018 0.000 1.011 14 E CA 1.291 57.697 56.400 0.011 0.000 0.815 14 E CB -0.358 29.347 29.700 0.009 0.000 0.755 14 E HN 0.283 nan 8.360 nan 0.000 0.451 15 K N 0.188 120.597 120.400 0.015 0.000 2.063 15 K HA -0.101 4.219 4.320 0.000 0.000 0.208 15 K C 2.054 178.675 176.600 0.035 0.000 1.048 15 K CA 1.150 57.449 56.287 0.021 0.000 0.928 15 K CB -0.589 31.917 32.500 0.010 0.000 0.713 15 K HN 0.204 nan 8.250 nan 0.000 0.442 16 A N 1.766 124.600 122.820 0.024 0.000 1.902 16 A HA -0.200 4.120 4.320 0.000 0.000 0.217 16 A C 2.223 179.853 177.584 0.077 0.000 1.181 16 A CA 1.553 53.611 52.037 0.036 0.000 0.623 16 A CB -0.482 18.524 19.000 0.011 0.000 0.818 16 A HN 0.237 nan 8.150 nan 0.000 0.443 17 R N 0.384 120.914 120.500 0.050 0.000 2.097 17 R HA -0.209 4.131 4.340 0.000 0.000 0.236 17 R C 1.950 178.284 176.300 0.056 0.000 1.135 17 R CA 2.321 58.449 56.100 0.046 0.000 0.934 17 R CB -0.606 29.711 30.300 0.028 0.000 0.846 17 R HN 0.553 nan 8.270 nan 0.000 0.431 18 K N -0.541 119.892 120.400 0.055 0.000 2.059 18 K HA -0.246 4.074 4.320 0.000 0.000 0.212 18 K C 2.306 178.944 176.600 0.064 0.000 1.050 18 K CA 2.000 58.317 56.287 0.051 0.000 0.927 18 K CB -0.545 31.985 32.500 0.050 0.000 0.714 18 K HN 0.443 nan 8.250 nan 0.000 0.447 19 H N 0.950 120.023 119.070 0.006 0.000 2.321 19 H HA -0.111 4.445 4.556 0.000 0.000 0.300 19 H C 1.679 177.012 175.328 0.007 0.000 1.087 19 H CA 2.093 58.144 56.048 0.006 0.000 1.319 19 H CB 0.081 29.845 29.762 0.003 0.000 1.379 19 H HN 0.196 nan 8.280 nan 0.000 0.501 20 N N 0.503 119.247 118.700 0.073 0.000 2.036 20 N HA -0.164 4.576 4.740 0.000 0.000 0.195 20 N C 2.182 177.667 175.510 -0.041 0.000 1.037 20 N CA 1.876 54.935 53.050 0.016 0.000 0.855 20 N CB -0.517 38.002 38.487 0.053 0.000 1.033 20 N HN 0.430 nan 8.380 nan 0.000 0.423 21 A N 0.676 123.486 122.820 -0.016 0.000 1.859 21 A HA -0.277 4.043 4.320 0.000 0.000 0.218 21 A C 2.362 179.923 177.584 -0.037 0.000 1.209 21 A CA 2.888 54.916 52.037 -0.015 0.000 0.639 21 A CB -1.547 17.452 19.000 -0.001 0.000 0.835 21 A HN 0.478 nan 8.150 nan 0.000 0.450 22 S N -0.099 115.566 115.700 -0.060 0.000 2.368 22 S HA -0.312 4.159 4.470 0.000 0.000 0.226 22 S C 2.035 176.581 174.600 -0.089 0.000 1.044 22 S CA 1.747 59.905 58.200 -0.069 0.000 1.062 22 S CB -0.630 62.516 63.200 -0.090 0.000 0.931 22 S HN 0.548 nan 8.310 nan 0.000 0.440 23 R N 1.344 121.740 120.500 -0.174 0.000 2.081 23 R HA 0.063 4.403 4.340 0.000 0.000 0.235 23 R C 2.621 178.883 176.300 -0.063 0.000 1.131 23 R CA 1.540 57.548 56.100 -0.154 0.000 0.960 23 R CB -1.088 29.073 30.300 -0.232 0.000 0.856 23 R HN 0.604 nan 8.270 nan 0.000 0.436 24 R N 0.823 121.298 120.500 -0.042 0.000 2.075 24 R HA -0.105 4.235 4.340 0.000 0.000 0.230 24 R C 2.301 178.616 176.300 0.025 0.000 1.140 24 R CA 2.083 58.184 56.100 0.001 0.000 0.928 24 R CB -0.130 30.174 30.300 0.007 0.000 0.834 24 R HN 0.188 nan 8.270 nan 0.000 0.429 25 S N 1.317 117.029 115.700 0.020 0.000 2.378 25 S HA -0.296 4.174 4.470 0.000 0.000 0.229 25 S C 1.877 176.523 174.600 0.076 0.000 1.052 25 S CA 1.843 60.067 58.200 0.039 0.000 1.084 25 S CB -0.514 62.701 63.200 0.026 0.000 0.950 25 S HN 0.403 nan 8.310 nan 0.000 0.440 26 M N 1.400 121.048 119.600 0.080 0.000 2.065 26 M HA -0.098 4.382 4.480 0.000 0.000 0.259 26 M C 2.193 178.634 176.300 0.234 0.000 1.069 26 M CA 1.845 57.246 55.300 0.168 0.000 1.110 26 M CB -0.865 31.799 32.600 0.106 0.000 1.328 26 M HN 0.430 nan 8.290 nan 0.000 0.405 27 M N -0.031 119.623 119.600 0.090 0.000 2.108 27 M HA -0.257 4.223 4.480 0.000 0.000 0.261 27 M C 2.048 178.439 176.300 0.153 0.000 1.066 27 M CA 1.667 57.008 55.300 0.069 0.000 1.107 27 M CB -0.427 32.187 32.600 0.024 0.000 1.356 27 M HN 0.295 nan 8.290 nan 0.000 0.406 28 R N 0.141 120.718 120.500 0.128 0.000 2.082 28 R HA -0.159 4.181 4.340 0.000 0.000 0.234 28 R C 2.255 178.628 176.300 0.121 0.000 1.136 28 R CA 2.382 58.549 56.100 0.111 0.000 0.935 28 R CB -1.673 28.674 30.300 0.079 0.000 0.842 28 R HN 0.630 nan 8.270 nan 0.000 0.430 29 T N -0.631 114.002 114.554 0.132 0.000 2.665 29 T HA -0.182 4.168 4.350 0.000 0.000 0.268 29 T C 1.984 176.734 174.700 0.082 0.000 1.035 29 T CA 1.469 63.620 62.100 0.085 0.000 1.151 29 T CB -0.633 68.261 68.868 0.043 0.000 0.862 29 T HN 0.069 nan 8.240 nan 0.000 0.438 30 F N 1.647 121.608 119.950 0.019 0.000 2.161 30 F HA 0.117 4.644 4.527 0.000 0.000 0.300 30 F C 2.278 178.095 175.800 0.029 0.000 1.089 30 F CA 0.685 58.698 58.000 0.020 0.000 1.282 30 F CB -0.548 38.459 39.000 0.012 0.000 1.010 30 F HN 0.181 nan 8.300 nan 0.000 0.485 31 I N -0.520 120.172 120.570 0.203 0.000 2.315 31 I HA -0.270 3.901 4.170 0.000 0.000 0.248 31 I C 2.215 178.384 176.117 0.087 0.000 1.117 31 I CA 1.251 62.614 61.300 0.105 0.000 1.404 31 I CB -0.537 37.464 38.000 0.001 0.000 1.071 31 I HN 0.025 nan 8.210 nan 0.000 0.419 32 K N 1.309 121.761 120.400 0.085 0.000 2.057 32 K HA -0.166 4.154 4.320 0.000 0.000 0.207 32 K C 2.089 178.785 176.600 0.161 0.000 1.049 32 K CA 1.354 57.720 56.287 0.131 0.000 0.931 32 K CB -0.094 32.465 32.500 0.099 0.000 0.714 32 K HN 0.269 nan 8.250 nan 0.000 0.440 33 K N 0.514 120.956 120.400 0.070 0.000 2.160 33 K HA -0.144 4.176 4.320 0.000 0.000 0.206 33 K C 1.953 178.576 176.600 0.037 0.000 1.047 33 K CA 1.405 57.704 56.287 0.020 0.000 0.930 33 K CB -0.183 32.295 32.500 -0.037 0.000 0.720 33 K HN -0.023 nan 8.250 nan 0.000 0.450 34 V N 0.819 120.785 119.914 0.088 0.000 2.407 34 V HA -0.275 3.845 4.120 0.000 0.000 0.248 34 V C 2.138 178.280 176.094 0.079 0.000 1.055 34 V CA 1.761 64.120 62.300 0.098 0.000 1.049 34 V CB -0.733 31.181 31.823 0.151 0.000 0.662 34 V HN 0.310 nan 8.190 nan 0.000 0.455 35 Y N 1.867 122.163 120.300 -0.006 0.000 2.109 35 Y HA -0.073 4.477 4.550 0.000 0.000 0.285 35 Y C 2.429 178.319 175.900 -0.016 0.000 1.131 35 Y CA 1.401 59.490 58.100 -0.018 0.000 1.121 35 Y CB -0.977 37.469 38.460 -0.023 0.000 0.987 35 Y HN 0.085 nan 8.280 nan 0.000 0.495 36 A N 1.717 124.225 122.820 -0.520 0.000 1.881 36 A HA -0.296 4.024 4.320 0.000 0.000 0.219 36 A C 2.533 179.902 177.584 -0.358 0.000 1.215 36 A CA 3.119 54.810 52.037 -0.577 0.000 0.648 36 A CB -1.826 17.041 19.000 -0.221 0.000 0.832 36 A HN 0.830 nan 8.150 nan 0.000 0.455 37 A N -0.652 122.056 122.820 -0.187 0.000 1.917 37 A HA -0.134 4.186 4.320 0.000 0.000 0.219 37 A C 2.102 179.610 177.584 -0.126 0.000 1.182 37 A CA 1.815 53.780 52.037 -0.119 0.000 0.633 37 A CB -0.542 18.423 19.000 -0.057 0.000 0.819 37 A HN 0.468 nan 8.150 nan 0.000 0.448 38 I N -0.178 120.311 120.570 -0.135 0.000 2.142 38 I HA -0.180 3.990 4.170 0.000 0.000 0.240 38 I C 2.559 178.597 176.117 -0.131 0.000 1.078 38 I CA 1.798 63.037 61.300 -0.101 0.000 1.343 38 I CB -1.096 36.876 38.000 -0.048 0.000 1.046 38 I HN 0.515 nan 8.210 nan 0.000 0.405 39 E N 1.141 121.190 120.200 -0.251 0.000 2.150 39 E HA -0.141 4.209 4.350 0.000 0.000 0.193 39 E C 1.896 178.394 176.600 -0.170 0.000 0.985 39 E CA 1.204 57.469 56.400 -0.225 0.000 0.814 39 E CB 0.197 29.642 29.700 -0.426 0.000 0.752 39 E HN 0.391 nan 8.360 nan 0.000 0.466 40 A N 0.430 123.136 122.820 -0.190 0.000 2.238 40 A HA 0.258 4.578 4.320 0.000 0.000 0.208 40 A C 1.083 178.617 177.584 -0.084 0.000 1.177 40 A CA 0.863 52.825 52.037 -0.125 0.000 0.804 40 A CB -0.450 18.474 19.000 -0.126 0.000 0.823 40 A HN 0.294 nan 8.150 nan 0.000 0.482 41 G N -0.128 108.624 108.800 -0.080 0.000 2.547 41 G HA2 -0.062 3.898 3.960 0.000 0.000 0.226 41 G HA3 -0.062 3.898 3.960 0.000 0.000 0.226 41 G C -0.528 174.343 174.900 -0.047 0.000 0.871 41 G CA 0.281 45.348 45.100 -0.055 0.000 1.142 41 G HN 0.558 nan 8.290 nan 0.000 0.362 42 D N 2.364 122.737 120.400 -0.045 0.000 2.881 42 D HA 0.049 4.689 4.640 0.000 0.000 0.238 42 D C 1.639 177.923 176.300 -0.026 0.000 1.368 42 D CA -0.168 53.812 54.000 -0.034 0.000 0.871 42 D CB 0.020 40.797 40.800 -0.037 0.000 1.516 42 D HN 0.418 nan 8.370 nan 0.000 0.544 43 K N 0.648 121.034 120.400 -0.023 0.000 2.286 43 K HA -0.139 4.181 4.320 0.000 0.000 0.203 43 K C 1.250 177.847 176.600 -0.005 0.000 1.045 43 K CA 1.159 57.435 56.287 -0.017 0.000 0.935 43 K CB -0.540 31.951 32.500 -0.016 0.000 0.737 43 K HN 0.220 nan 8.250 nan 0.000 0.460 44 A N 1.871 124.689 122.820 -0.004 0.000 1.825 44 A HA 0.139 4.459 4.320 0.000 0.000 0.214 44 A C 2.599 180.190 177.584 0.013 0.000 1.206 44 A CA 2.085 54.125 52.037 0.005 0.000 0.609 44 A CB -1.129 17.871 19.000 0.000 0.000 0.851 44 A HN 0.459 nan 8.150 nan 0.000 0.445 45 A N -0.326 122.496 122.820 0.004 0.000 2.019 45 A HA 0.181 4.501 4.320 0.000 0.000 0.219 45 A C 2.395 179.995 177.584 0.026 0.000 1.164 45 A CA 2.064 54.107 52.037 0.010 0.000 0.644 45 A CB -1.048 17.948 19.000 -0.008 0.000 0.805 45 A HN 1.058 nan 8.150 nan 0.000 0.449 46 A N -0.143 122.686 122.820 0.016 0.000 1.836 46 A HA -0.280 4.040 4.320 0.000 0.000 0.215 46 A C 2.049 179.682 177.584 0.083 0.000 1.214 46 A CA 1.794 53.847 52.037 0.026 0.000 0.636 46 A CB -0.989 18.004 19.000 -0.011 0.000 0.847 46 A HN 0.604 nan 8.150 nan 0.000 0.451 47 Q N -0.559 119.285 119.800 0.074 0.000 2.156 47 Q HA -0.318 4.022 4.340 0.000 0.000 0.211 47 Q C 2.159 178.274 176.000 0.193 0.000 0.995 47 Q CA 2.154 58.045 55.803 0.148 0.000 0.877 47 Q CB -0.364 28.432 28.738 0.097 0.000 0.920 47 Q HN 0.730 nan 8.270 nan 0.000 0.416 48 K N 0.822 121.291 120.400 0.115 0.000 1.969 48 K HA -0.164 4.156 4.320 0.000 0.000 0.216 48 K C 2.043 178.710 176.600 0.110 0.000 1.048 48 K CA 1.513 57.855 56.287 0.092 0.000 0.948 48 K CB -0.355 32.178 32.500 0.056 0.000 0.726 48 K HN 0.181 nan 8.250 nan 0.000 0.442 49 A N 0.068 122.954 122.820 0.110 0.000 2.186 49 A HA -0.145 4.175 4.320 0.000 0.000 0.219 49 A C 1.963 179.659 177.584 0.186 0.000 1.159 49 A CA 1.296 53.407 52.037 0.123 0.000 0.680 49 A CB -0.874 18.180 19.000 0.090 0.000 0.787 49 A HN 0.596 nan 8.150 nan 0.000 0.467 50 F N 2.046 122.022 119.950 0.044 0.000 2.118 50 F HA -0.199 4.328 4.527 -0.000 0.000 0.293 50 F C 2.061 177.889 175.800 0.047 0.000 1.102 50 F CA 1.698 59.724 58.000 0.043 0.000 1.247 50 F CB -0.206 38.811 39.000 0.029 0.000 1.017 50 F HN 0.424 nan 8.300 nan 0.000 0.475 51 N N 0.554 119.144 118.700 -0.183 0.000 2.453 51 N HA -0.234 4.506 4.740 0.000 0.000 0.183 51 N C 1.462 176.882 175.510 -0.149 0.000 1.041 51 N CA 1.194 54.077 53.050 -0.279 0.000 0.900 51 N CB -0.947 37.481 38.487 -0.099 0.000 0.961 51 N HN 0.671 nan 8.380 nan 0.000 0.443 52 E N 1.125 121.305 120.200 -0.033 0.000 2.150 52 E HA -0.260 4.090 4.350 0.000 0.000 0.193 52 E C 1.679 178.291 176.600 0.019 0.000 0.985 52 E CA 1.476 57.904 56.400 0.048 0.000 0.814 52 E CB -0.257 29.538 29.700 0.158 0.000 0.752 52 E HN 0.710 nan 8.360 nan 0.000 0.466 53 M N -0.635 118.958 119.600 -0.011 0.000 2.514 53 M HA 0.181 4.661 4.480 0.000 0.000 0.258 53 M C 2.195 178.413 176.300 -0.136 0.000 1.159 53 M CA 0.694 55.966 55.300 -0.047 0.000 1.116 53 M CB 0.211 32.860 32.600 0.083 0.000 1.333 53 M HN -0.058 nan 8.290 nan 0.000 0.487 54 Q N 2.124 121.769 119.800 -0.259 0.000 2.118 54 Q HA -0.160 4.180 4.340 0.000 0.000 0.211 54 Q C -0.688 175.212 176.000 -0.166 0.000 0.998 54 Q CA 2.750 58.375 55.803 -0.296 0.000 0.872 54 Q CB -1.126 27.340 28.738 -0.453 0.000 0.925 54 Q HN 0.446 nan 8.270 nan 0.000 0.414 55 P HA -0.130 nan 4.420 nan 0.000 0.217 55 P C 1.238 178.470 177.300 -0.114 0.000 1.151 55 P CA 1.262 64.293 63.100 -0.114 0.000 0.828 55 P CB -0.144 31.491 31.700 -0.107 0.000 0.788 56 I N 0.698 121.178 120.570 -0.150 0.000 2.090 56 I HA -0.217 3.953 4.170 0.000 0.000 0.236 56 I C 2.786 178.848 176.117 -0.092 0.000 1.064 56 I CA 1.684 62.883 61.300 -0.168 0.000 1.324 56 I CB -1.529 36.302 38.000 -0.281 0.000 1.044 56 I HN -0.151 nan 8.210 nan 0.000 0.399 57 V N -0.537 119.345 119.914 -0.053 0.000 2.231 57 V HA -0.310 3.810 4.120 0.000 0.000 0.248 57 V C 2.087 178.173 176.094 -0.014 0.000 1.054 57 V CA 2.277 64.581 62.300 0.006 0.000 1.015 57 V CB -1.076 30.790 31.823 0.071 0.000 0.638 57 V HN 0.357 nan 8.190 nan 0.000 0.444 58 D N 0.075 120.456 120.400 -0.032 0.000 2.133 58 D HA -0.214 4.426 4.640 0.000 0.000 0.195 58 D C 2.293 178.573 176.300 -0.034 0.000 0.997 58 D CA 2.201 56.180 54.000 -0.035 0.000 0.840 58 D CB -0.273 40.501 40.800 -0.044 0.000 0.947 58 D HN 0.560 nan 8.370 nan 0.000 0.452 59 R N 0.550 121.026 120.500 -0.041 0.000 2.088 59 R HA -0.172 4.168 4.340 0.000 0.000 0.232 59 R C 2.209 178.499 176.300 -0.016 0.000 1.136 59 R CA 1.427 57.507 56.100 -0.033 0.000 0.926 59 R CB -0.039 30.231 30.300 -0.049 0.000 0.837 59 R HN 0.044 nan 8.270 nan 0.000 0.429 60 Q N 0.217 120.006 119.800 -0.019 0.000 2.197 60 Q HA -0.214 4.126 4.340 0.000 0.000 0.211 60 Q C 2.045 178.059 176.000 0.022 0.000 0.993 60 Q CA 1.962 57.765 55.803 0.001 0.000 0.883 60 Q CB -0.697 28.040 28.738 -0.002 0.000 0.916 60 Q HN 0.527 nan 8.270 nan 0.000 0.418 61 A N 1.018 123.842 122.820 0.007 0.000 1.940 61 A HA -0.099 4.221 4.320 0.000 0.000 0.219 61 A C 2.367 179.972 177.584 0.036 0.000 1.176 61 A CA 2.081 54.121 52.037 0.006 0.000 0.631 61 A CB -0.688 18.282 19.000 -0.050 0.000 0.814 61 A HN 0.403 nan 8.150 nan 0.000 0.446 62 A N -0.672 122.161 122.820 0.022 0.000 1.877 62 A HA -0.064 4.256 4.320 0.000 0.000 0.216 62 A C 1.487 179.113 177.584 0.071 0.000 1.186 62 A CA 1.279 53.339 52.037 0.037 0.000 0.620 62 A CB -0.179 18.828 19.000 0.013 0.000 0.822 62 A HN 0.244 nan 8.150 nan 0.000 0.443 63 K N 0.641 121.075 120.400 0.057 0.000 2.758 63 K HA 0.338 4.658 4.320 0.000 0.000 0.250 63 K C 1.026 177.665 176.600 0.066 0.000 1.268 63 K CA 0.547 56.868 56.287 0.057 0.000 1.228 63 K CB -0.660 31.871 32.500 0.051 0.000 1.715 63 K HN 0.605 nan 8.250 nan 0.000 0.334 64 G N 1.478 110.329 108.800 0.086 0.000 2.596 64 G HA2 -0.429 3.531 3.960 0.000 0.000 0.304 64 G HA3 -0.429 3.531 3.960 0.000 0.000 0.304 64 G C 0.597 175.543 174.900 0.076 0.000 1.189 64 G CA 0.362 45.493 45.100 0.051 0.000 0.986 64 G HN 0.459 nan 8.290 nan 0.000 0.548 65 L N -1.613 119.636 121.223 0.044 0.000 4.500 65 L HA -0.328 4.012 4.340 0.000 0.000 0.053 65 L C 2.304 179.206 176.870 0.054 0.000 3.487 65 L CA 3.759 58.624 54.840 0.042 0.000 1.381 65 L CB -1.608 40.474 42.059 0.037 0.000 3.068 65 L HN 1.195 nan 8.230 nan 0.000 0.850 66 I N -0.213 120.388 120.570 0.053 0.000 2.072 66 I HA -0.088 4.082 4.170 0.000 0.000 0.235 66 I C 1.513 177.693 176.117 0.105 0.000 1.058 66 I CA 2.117 63.442 61.300 0.041 0.000 1.320 66 I CB -0.551 37.452 38.000 0.004 0.000 1.047 66 I HN 0.716 nan 8.210 nan 0.000 0.397 67 H N 1.231 120.285 119.070 -0.027 0.000 4.529 67 H HA -0.237 4.319 4.556 -0.000 0.000 0.251 67 H C 0.214 175.523 175.328 -0.033 0.000 0.542 67 H CA 0.754 56.788 56.048 -0.024 0.000 0.689 67 H CB -0.019 29.733 29.762 -0.016 0.000 0.952 67 H HN 0.253 nan 8.280 nan 0.000 0.325 68 K N -0.419 119.570 120.400 -0.685 0.000 1.016 68 K HA -0.213 4.107 4.320 0.000 0.000 0.786 68 K C 1.227 177.711 176.600 -0.193 0.000 1.947 68 K CA 1.086 57.158 56.287 -0.360 0.000 1.330 68 K CB -1.222 31.219 32.500 -0.098 0.000 2.468 68 K HN 0.880 nan 8.250 nan 0.000 0.366 69 N N 1.557 120.182 118.700 -0.125 0.000 2.635 69 N HA -0.160 4.580 4.740 0.000 0.000 0.191 69 N C 1.511 176.969 175.510 -0.086 0.000 1.155 69 N CA 1.076 54.075 53.050 -0.084 0.000 0.927 69 N CB 0.021 38.476 38.487 -0.053 0.000 0.976 69 N HN 0.413 nan 8.380 nan 0.000 0.448 70 K N 1.746 122.077 120.400 -0.114 0.000 2.015 70 K HA -0.260 4.060 4.320 0.000 0.000 0.220 70 K C 2.199 178.647 176.600 -0.254 0.000 1.055 70 K CA 2.173 58.346 56.287 -0.190 0.000 0.951 70 K CB -0.269 32.122 32.500 -0.182 0.000 0.725 70 K HN 0.199 nan 8.250 nan 0.000 0.449 71 A N 0.661 123.385 122.820 -0.160 0.000 1.908 71 A HA -0.179 4.141 4.320 0.000 0.000 0.218 71 A C 2.335 179.940 177.584 0.036 0.000 1.181 71 A CA 2.307 54.315 52.037 -0.049 0.000 0.627 71 A CB -1.098 17.895 19.000 -0.012 0.000 0.818 71 A HN 0.596 nan 8.150 nan 0.000 0.445 72 A N 0.999 123.820 122.820 0.000 0.000 1.849 72 A HA -0.258 4.062 4.320 0.000 0.000 0.217 72 A C 2.230 179.860 177.584 0.076 0.000 1.202 72 A CA 2.492 54.549 52.037 0.034 0.000 0.629 72 A CB -0.769 18.231 19.000 -0.000 0.000 0.834 72 A HN 0.745 nan 8.150 nan 0.000 0.447 73 R N -1.207 119.319 120.500 0.044 0.000 2.127 73 R HA -0.203 4.137 4.340 0.000 0.000 0.238 73 R C 2.006 178.401 176.300 0.158 0.000 1.134 73 R CA 1.902 58.044 56.100 0.071 0.000 0.975 73 R CB -1.096 29.223 30.300 0.032 0.000 0.865 73 R HN 0.772 nan 8.270 nan 0.000 0.447 74 H N 0.940 120.047 119.070 0.061 0.000 2.289 74 H HA -0.140 4.416 4.556 0.000 0.000 0.296 74 H C 1.869 177.280 175.328 0.138 0.000 1.091 74 H CA 2.022 58.120 56.048 0.084 0.000 1.274 74 H CB 0.109 29.922 29.762 0.084 0.000 1.364 74 H HN 0.304 nan 8.280 nan 0.000 0.490 75 K N 0.581 121.183 120.400 0.337 0.000 2.009 75 K HA -0.150 4.170 4.320 0.000 0.000 0.210 75 K C 2.416 179.150 176.600 0.224 0.000 1.049 75 K CA 0.958 57.520 56.287 0.460 0.000 0.929 75 K CB -0.264 32.489 32.500 0.423 0.000 0.714 75 K HN 0.220 nan 8.250 nan 0.000 0.440 76 A N 2.860 125.773 122.820 0.155 0.000 1.891 76 A HA -0.389 3.931 4.320 0.000 0.000 0.221 76 A C 1.926 179.512 177.584 0.002 0.000 1.394 76 A CA 2.885 54.964 52.037 0.069 0.000 0.730 76 A CB -1.524 17.513 19.000 0.062 0.000 0.845 76 A HN 0.583 nan 8.150 nan 0.000 0.471 77 N N 0.588 119.299 118.700 0.018 0.000 2.137 77 N HA -0.155 4.585 4.740 0.000 0.000 0.190 77 N C 1.448 176.916 175.510 -0.071 0.000 1.017 77 N CA 1.796 54.838 53.050 -0.013 0.000 0.859 77 N CB -0.743 37.754 38.487 0.017 0.000 1.002 77 N HN 0.548 nan 8.380 nan 0.000 0.428 78 L N 0.021 121.184 121.223 -0.100 0.000 2.012 78 L HA -0.192 4.148 4.340 0.000 0.000 0.210 78 L C 2.094 178.716 176.870 -0.412 0.000 1.073 78 L CA 1.698 56.402 54.840 -0.226 0.000 0.748 78 L CB -0.837 41.083 42.059 -0.231 0.000 0.891 78 L HN 0.332 nan 8.230 nan 0.000 0.431 79 T N -0.232 114.010 114.554 -0.520 0.000 2.643 79 T HA -0.185 4.165 4.350 0.000 0.000 0.264 79 T C 1.953 176.522 174.700 -0.218 0.000 1.045 79 T CA 1.312 63.137 62.100 -0.459 0.000 1.155 79 T CB -0.414 68.274 68.868 -0.300 0.000 0.863 79 T HN 0.454 nan 8.240 nan 0.000 0.420 80 A N 1.325 124.064 122.820 -0.136 0.000 2.042 80 A HA -0.247 4.073 4.320 0.000 0.000 0.222 80 A C 2.248 179.786 177.584 -0.075 0.000 1.167 80 A CA 1.786 53.776 52.037 -0.078 0.000 0.649 80 A CB -0.618 18.353 19.000 -0.048 0.000 0.809 80 A HN 0.620 nan 8.150 nan 0.000 0.457 81 Q N -1.100 118.643 119.800 -0.095 0.000 2.226 81 Q HA 0.050 4.390 4.340 0.000 0.000 0.199 81 Q C 1.779 177.729 176.000 -0.082 0.000 0.945 81 Q CA 1.010 56.771 55.803 -0.071 0.000 0.861 81 Q CB -0.244 28.461 28.738 -0.054 0.000 0.953 81 Q HN 0.912 nan 8.270 nan 0.000 0.490 82 I N -0.832 119.660 120.570 -0.130 0.000 3.454 82 I HA -0.054 4.116 4.170 0.000 0.000 0.297 82 I C 0.847 176.913 176.117 -0.085 0.000 1.298 82 I CA 0.604 61.834 61.300 -0.117 0.000 1.297 82 I CB -0.192 37.702 38.000 -0.177 0.000 1.017 82 I HN -0.020 nan 8.210 nan 0.000 0.528 83 N N 2.305 120.960 118.700 -0.075 0.000 2.652 83 N HA 0.087 4.827 4.740 0.000 0.000 0.226 83 N C 1.169 176.657 175.510 -0.036 0.000 1.023 83 N CA 0.725 53.744 53.050 -0.050 0.000 1.126 83 N CB -0.277 38.180 38.487 -0.049 0.000 1.476 83 N HN 0.354 nan 8.380 nan 0.000 0.537 84 K N 2.461 122.841 120.400 -0.034 0.000 2.633 84 K HA 0.024 4.344 4.320 0.000 0.000 0.193 84 K C 1.849 178.435 176.600 -0.023 0.000 1.033 84 K CA 0.280 56.553 56.287 -0.024 0.000 0.980 84 K CB -0.323 32.165 32.500 -0.021 0.000 0.800 84 K HN 0.319 nan 8.250 nan 0.000 0.493 85 L N -2.363 118.843 121.223 -0.029 0.000 2.095 85 L HA 0.197 4.537 4.340 0.000 0.000 0.204 85 L C 0.834 177.690 176.870 -0.023 0.000 1.080 85 L CA 0.488 55.311 54.840 -0.027 0.000 0.759 85 L CB -0.020 42.018 42.059 -0.035 0.000 0.914 85 L HN 0.048 nan 8.230 nan 0.000 0.439 86 A N 0.000 122.807 122.820 -0.022 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 86 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486