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 2vrz_1_B DATA FIRST_RESID 4 DATA SEQUENCE IKXSPEEIRA KSQSYGQGSD QIRQILSDLT RAQGEIAANW EGQAFSRFEE DATA SEQUENCE QFQQLSPKVE KFAQLLEEIK QQLNSTADAV QEQDQ 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.119 176.117 0.004 0.000 1.063 4 I CA 0.000 61.302 61.300 0.003 0.000 1.566 4 I CB 0.000 38.002 38.000 0.003 0.000 1.214 8 P HA -0.099 nan 4.420 nan 0.000 0.216 8 P C 1.120 178.421 177.300 0.002 0.000 1.153 8 P CA 1.694 64.793 63.100 -0.001 0.000 0.858 8 P CB -0.021 31.678 31.700 -0.002 0.000 0.789 9 E N -0.324 119.879 120.200 0.004 0.000 2.049 9 E HA -0.229 4.128 4.350 0.011 0.000 0.198 9 E C 2.079 178.685 176.600 0.009 0.000 1.007 9 E CA 1.381 57.785 56.400 0.006 0.000 0.809 9 E CB -0.787 28.916 29.700 0.005 0.000 0.749 9 E HN 0.414 nan 8.360 nan 0.000 0.450 10 E N -0.069 120.138 120.200 0.011 0.000 2.107 10 E HA -0.136 4.221 4.350 0.011 0.000 0.191 10 E C 2.029 178.641 176.600 0.021 0.000 0.982 10 E CA 0.677 57.087 56.400 0.016 0.000 0.809 10 E CB -0.033 29.676 29.700 0.016 0.000 0.756 10 E HN 0.232 nan 8.360 nan 0.000 0.459 11 I N 0.615 121.193 120.570 0.014 0.000 2.179 11 I HA -0.288 3.889 4.170 0.011 0.000 0.242 11 I C 2.639 178.765 176.117 0.014 0.000 1.088 11 I CA 1.129 62.436 61.300 0.012 0.000 1.357 11 I CB -0.222 37.776 38.000 -0.003 0.000 1.051 11 I HN 0.017 nan 8.210 nan 0.000 0.409 12 R N 0.582 121.089 120.500 0.010 0.000 2.105 12 R HA -0.165 4.182 4.340 0.011 0.000 0.239 12 R C 2.407 178.721 176.300 0.024 0.000 1.135 12 R CA 1.598 57.705 56.100 0.012 0.000 0.967 12 R CB -0.456 29.848 30.300 0.007 0.000 0.861 12 R HN 0.413 nan 8.270 nan 0.000 0.442 13 A N 0.888 123.724 122.820 0.027 0.000 1.929 13 A HA -0.129 4.198 4.320 0.011 0.000 0.216 13 A C 1.912 179.528 177.584 0.053 0.000 1.176 13 A CA 1.113 53.169 52.037 0.032 0.000 0.628 13 A CB -0.161 18.853 19.000 0.024 0.000 0.816 13 A HN 0.145 nan 8.150 nan 0.000 0.444 14 K N 0.463 120.905 120.400 0.070 0.000 2.097 14 K HA -0.142 4.185 4.320 0.011 0.000 0.206 14 K C 2.399 179.128 176.600 0.215 0.000 1.049 14 K CA 1.571 57.935 56.287 0.129 0.000 0.933 14 K CB -0.169 32.419 32.500 0.147 0.000 0.717 14 K HN 0.661 nan 8.250 nan 0.000 0.442 15 S N 0.598 116.377 115.700 0.132 0.000 2.400 15 S HA -0.288 4.189 4.470 0.011 0.000 0.232 15 S C 2.087 176.767 174.600 0.135 0.000 1.025 15 S CA 1.436 59.705 58.200 0.115 0.000 0.993 15 S CB -0.297 62.913 63.200 0.017 0.000 0.808 15 S HN 0.383 nan 8.310 nan 0.000 0.478 16 Q N 0.862 120.715 119.800 0.088 0.000 2.124 16 Q HA -0.083 4.264 4.340 0.011 0.000 0.202 16 Q C 2.060 178.096 176.000 0.059 0.000 0.977 16 Q CA 1.665 57.504 55.803 0.059 0.000 0.850 16 Q CB -0.289 28.471 28.738 0.036 0.000 0.901 16 Q HN 0.673 nan 8.270 nan 0.000 0.429 17 S N -0.379 115.357 115.700 0.060 0.000 2.383 17 S HA -0.123 4.354 4.470 0.011 0.000 0.227 17 S C 1.481 176.049 174.600 -0.053 0.000 1.026 17 S CA 0.972 59.164 58.200 -0.013 0.000 0.981 17 S CB -0.343 62.822 63.200 -0.058 0.000 0.818 17 S HN 0.463 nan 8.310 nan 0.000 0.472 18 Y N 1.831 122.115 120.300 -0.027 0.000 2.181 18 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 18 Y C 2.749 178.618 175.900 -0.052 0.000 1.146 18 Y CA 1.012 59.082 58.100 -0.051 0.000 1.164 18 Y CB -1.004 37.417 38.460 -0.065 0.000 0.982 18 Y HN 0.340 nan 8.280 nan 0.000 0.515 19 G N -0.796 108.076 108.800 0.121 0.000 2.418 19 G HA2 -0.240 3.727 3.960 0.011 0.000 0.217 19 G HA3 -0.240 3.727 3.960 0.011 0.000 0.217 19 G C 1.459 176.376 174.900 0.028 0.000 1.158 19 G CA 0.825 45.958 45.100 0.054 0.000 0.771 19 G HN 0.385 nan 8.290 nan 0.000 0.545 20 Q N -0.081 119.731 119.800 0.020 0.000 2.123 20 Q HA 0.018 4.365 4.340 0.011 0.000 0.199 20 Q C 2.869 178.870 176.000 0.002 0.000 0.966 20 Q CA 0.877 56.684 55.803 0.008 0.000 0.845 20 Q CB -0.309 28.430 28.738 0.002 0.000 0.907 20 Q HN 0.451 nan 8.270 nan 0.000 0.439 21 G N 0.352 109.143 108.800 -0.014 0.000 2.446 21 G HA2 -0.326 3.641 3.960 0.011 0.000 0.217 21 G HA3 -0.326 3.641 3.960 0.011 0.000 0.217 21 G C 1.470 176.374 174.900 0.006 0.000 1.168 21 G CA 1.077 46.168 45.100 -0.015 0.000 0.771 21 G HN 0.349 nan 8.290 nan 0.000 0.551 22 S N 0.413 116.110 115.700 -0.005 0.000 2.353 22 S HA -0.158 4.319 4.470 0.011 0.000 0.222 22 S C 2.104 176.714 174.600 0.017 0.000 1.035 22 S CA 1.970 60.168 58.200 -0.003 0.000 1.025 22 S CB -0.456 62.737 63.200 -0.011 0.000 0.902 22 S HN 0.367 nan 8.310 nan 0.000 0.440 23 D N 0.880 121.289 120.400 0.016 0.000 2.123 23 D HA -0.096 4.551 4.640 0.011 0.000 0.196 23 D C 2.290 178.605 176.300 0.025 0.000 0.992 23 D CA 1.216 55.227 54.000 0.019 0.000 0.833 23 D CB -0.488 40.321 40.800 0.016 0.000 0.954 23 D HN 0.606 nan 8.370 nan 0.000 0.455 24 Q N -0.079 119.736 119.800 0.025 0.000 2.119 24 Q HA -0.019 4.327 4.340 0.011 0.000 0.201 24 Q C 2.487 178.511 176.000 0.040 0.000 0.972 24 Q CA 0.576 56.396 55.803 0.029 0.000 0.847 24 Q CB 0.105 28.858 28.738 0.023 0.000 0.903 24 Q HN 0.333 nan 8.270 nan 0.000 0.433 25 I N 0.423 121.024 120.570 0.051 0.000 2.226 25 I HA -0.286 3.891 4.170 0.011 0.000 0.245 25 I C 2.378 178.529 176.117 0.058 0.000 1.100 25 I CA 1.161 62.501 61.300 0.067 0.000 1.374 25 I CB -0.213 37.856 38.000 0.115 0.000 1.057 25 I HN 0.159 nan 8.210 nan 0.000 0.413 26 R N 0.184 120.714 120.500 0.051 0.000 2.091 26 R HA -0.249 4.098 4.340 0.011 0.000 0.238 26 R C 2.301 178.630 176.300 0.048 0.000 1.136 26 R CA 1.664 57.792 56.100 0.047 0.000 0.959 26 R CB -0.341 29.981 30.300 0.037 0.000 0.856 26 R HN 0.335 nan 8.270 nan 0.000 0.437 27 Q N 0.964 120.790 119.800 0.044 0.000 2.079 27 Q HA -0.084 4.262 4.340 0.011 0.000 0.200 27 Q C 1.894 177.926 176.000 0.054 0.000 0.974 27 Q CA 1.403 57.233 55.803 0.043 0.000 0.840 27 Q CB -0.065 28.694 28.738 0.035 0.000 0.898 27 Q HN 0.308 nan 8.270 nan 0.000 0.430 28 I N -0.085 120.518 120.570 0.055 0.000 2.163 28 I HA -0.268 3.909 4.170 0.011 0.000 0.243 28 I C 2.078 178.252 176.117 0.095 0.000 1.085 28 I CA 0.761 62.101 61.300 0.067 0.000 1.347 28 I CB -0.362 37.671 38.000 0.056 0.000 1.044 28 I HN 0.290 nan 8.210 nan 0.000 0.408 29 L N 0.248 121.522 121.223 0.084 0.000 2.042 29 L HA -0.256 4.091 4.340 0.011 0.000 0.210 29 L C 2.700 179.660 176.870 0.151 0.000 1.076 29 L CA 2.119 57.025 54.840 0.110 0.000 0.749 29 L CB -0.699 41.394 42.059 0.057 0.000 0.893 29 L HN 0.246 nan 8.230 nan 0.000 0.432 30 S N -0.995 114.767 115.700 0.104 0.000 2.348 30 S HA -0.197 4.280 4.470 0.011 0.000 0.221 30 S C 1.736 176.391 174.600 0.092 0.000 1.033 30 S CA 1.506 59.761 58.200 0.092 0.000 1.010 30 S CB -0.439 62.799 63.200 0.064 0.000 0.891 30 S HN 0.584 nan 8.310 nan 0.000 0.442 31 D N 1.374 121.823 120.400 0.082 0.000 2.104 31 D HA -0.068 4.579 4.640 0.011 0.000 0.194 31 D C 1.932 178.283 176.300 0.084 0.000 0.994 31 D CA 1.208 55.249 54.000 0.069 0.000 0.830 31 D CB -0.498 40.336 40.800 0.057 0.000 0.959 31 D HN 0.409 nan 8.370 nan 0.000 0.452 32 L N 0.467 121.771 121.223 0.136 0.000 2.313 32 L HA -0.048 4.299 4.340 0.011 0.000 0.214 32 L C 2.360 179.303 176.870 0.121 0.000 1.119 32 L CA 0.701 55.638 54.840 0.162 0.000 0.809 32 L CB -0.416 41.803 42.059 0.268 0.000 0.933 32 L HN -0.007 nan 8.230 nan 0.000 0.449 33 T N -0.302 114.378 114.554 0.210 0.000 2.708 33 T HA -0.171 4.186 4.350 0.011 0.000 0.266 33 T C 2.048 176.749 174.700 0.002 0.000 1.037 33 T CA 1.278 63.443 62.100 0.109 0.000 1.146 33 T CB -0.121 68.876 68.868 0.215 0.000 0.865 33 T HN 0.313 nan 8.240 nan 0.000 0.435 34 R N 1.030 121.549 120.500 0.032 0.000 2.073 34 R HA 0.012 4.359 4.340 0.011 0.000 0.234 34 R C 2.865 179.158 176.300 -0.012 0.000 1.134 34 R CA 1.316 57.423 56.100 0.012 0.000 0.952 34 R CB -0.562 29.751 30.300 0.021 0.000 0.850 34 R HN 0.363 nan 8.270 nan 0.000 0.433 35 A N 1.187 123.999 122.820 -0.014 0.000 1.883 35 A HA -0.219 4.108 4.320 0.011 0.000 0.217 35 A C 2.121 179.677 177.584 -0.047 0.000 1.186 35 A CA 1.248 53.269 52.037 -0.027 0.000 0.624 35 A CB -0.398 18.596 19.000 -0.010 0.000 0.822 35 A HN 0.218 nan 8.150 nan 0.000 0.444 36 Q N -0.637 119.098 119.800 -0.109 0.000 2.077 36 Q HA -0.177 4.170 4.340 0.011 0.000 0.206 36 Q C 2.267 178.262 176.000 -0.008 0.000 0.989 36 Q CA 1.849 57.583 55.803 -0.114 0.000 0.853 36 Q CB -1.044 27.375 28.738 -0.531 0.000 0.907 36 Q HN 0.670 nan 8.270 nan 0.000 0.418 37 G N 0.718 109.496 108.800 -0.036 0.000 2.421 37 G HA2 -0.304 3.663 3.960 0.011 0.000 0.216 37 G HA3 -0.304 3.663 3.960 0.011 0.000 0.216 37 G C 1.357 176.266 174.900 0.015 0.000 1.171 37 G CA 0.971 46.074 45.100 0.004 0.000 0.775 37 G HN 0.470 nan 8.290 nan 0.000 0.543 38 E N 0.038 120.234 120.200 -0.006 0.000 2.072 38 E HA -0.077 4.280 4.350 0.011 0.000 0.191 38 E C 2.525 179.109 176.600 -0.027 0.000 0.985 38 E CA 0.604 56.995 56.400 -0.015 0.000 0.801 38 E CB -0.172 29.511 29.700 -0.028 0.000 0.750 38 E HN 0.518 nan 8.360 nan 0.000 0.452 39 I N 1.116 121.653 120.570 -0.056 0.000 2.142 39 I HA -0.272 3.904 4.170 0.011 0.000 0.240 39 I C 2.659 178.772 176.117 -0.006 0.000 1.078 39 I CA 1.158 62.383 61.300 -0.125 0.000 1.343 39 I CB -0.423 37.380 38.000 -0.329 0.000 1.046 39 I HN 0.176 nan 8.210 nan 0.000 0.405 40 A N 0.702 123.576 122.820 0.091 0.000 1.940 40 A HA -0.169 4.158 4.320 0.011 0.000 0.219 40 A C 2.493 180.167 177.584 0.150 0.000 1.176 40 A CA 1.917 54.084 52.037 0.217 0.000 0.631 40 A CB -0.795 18.349 19.000 0.240 0.000 0.814 40 A HN 0.463 nan 8.150 nan 0.000 0.446 41 A N -0.454 122.419 122.820 0.088 0.000 2.014 41 A HA -0.097 4.230 4.320 0.011 0.000 0.218 41 A C 1.761 179.385 177.584 0.066 0.000 1.163 41 A CA 1.448 53.524 52.037 0.065 0.000 0.652 41 A CB -0.353 18.669 19.000 0.036 0.000 0.808 41 A HN 0.514 nan 8.150 nan 0.000 0.449 42 N N -2.046 116.691 118.700 0.061 0.000 2.280 42 N HA 0.014 4.761 4.740 0.011 0.000 0.192 42 N C -0.654 174.913 175.510 0.094 0.000 1.109 42 N CA 0.137 53.209 53.050 0.036 0.000 0.855 42 N CB 0.237 38.701 38.487 -0.037 0.000 0.974 42 N HN 0.609 nan 8.380 nan 0.000 0.482 43 W N 2.974 124.247 121.300 -0.045 0.000 2.318 43 W HA 0.354 5.021 4.660 0.011 0.000 0.315 43 W C -0.227 176.298 176.519 0.010 0.000 1.033 43 W CA -0.778 56.547 57.345 -0.033 0.000 1.275 43 W CB 0.393 29.815 29.460 -0.062 0.000 1.250 43 W HN -0.175 nan 8.180 nan 0.000 0.421 44 E N 2.279 122.711 120.200 0.387 0.000 2.349 44 E HA 0.471 4.828 4.350 0.011 0.000 0.262 44 E C 0.690 177.399 176.600 0.183 0.000 1.088 44 E CA 0.502 57.031 56.400 0.215 0.000 0.899 44 E CB 1.219 31.008 29.700 0.147 0.000 1.044 44 E HN 0.697 nan 8.360 nan 0.000 0.420 45 G N 1.545 110.391 108.800 0.078 0.000 2.750 45 G HA2 -0.306 3.661 3.960 0.011 0.000 0.228 45 G HA3 -0.306 3.661 3.960 0.011 0.000 0.228 45 G C -0.052 174.807 174.900 -0.068 0.000 1.367 45 G CA -0.078 45.034 45.100 0.020 0.000 0.871 45 G HN 0.563 nan 8.290 nan 0.000 0.560 46 Q N -0.079 119.661 119.800 -0.100 0.000 2.175 46 Q HA 0.505 4.852 4.340 0.011 0.000 0.225 46 Q C 2.305 178.162 176.000 -0.237 0.000 0.837 46 Q CA 0.492 56.203 55.803 -0.152 0.000 1.032 46 Q CB 0.682 29.360 28.738 -0.101 0.000 1.137 46 Q HN 0.958 nan 8.270 nan 0.000 0.483 47 A N 0.435 123.053 122.820 -0.337 0.000 1.940 47 A HA -0.172 4.154 4.320 0.011 0.000 0.219 47 A C 1.518 178.847 177.584 -0.426 0.000 1.176 47 A CA 1.155 52.980 52.037 -0.353 0.000 0.631 47 A CB -0.407 18.441 19.000 -0.253 0.000 0.814 47 A HN 0.534 nan 8.150 nan 0.000 0.446 48 F N -0.287 119.126 119.950 -0.894 0.000 2.765 48 F HA 0.067 4.601 4.527 0.011 0.000 0.302 48 F C 2.105 177.775 175.800 -0.216 0.000 1.111 48 F CA 0.529 58.200 58.000 -0.549 0.000 1.359 48 F CB 0.332 38.925 39.000 -0.679 0.000 1.097 48 F HN 0.176 nan 8.300 nan 0.000 0.577 49 S N 0.147 115.698 115.700 -0.249 0.000 2.402 49 S HA -0.139 4.338 4.470 0.011 0.000 0.229 49 S C 1.946 176.390 174.600 -0.260 0.000 1.021 49 S CA 0.800 58.872 58.200 -0.212 0.000 0.974 49 S CB -0.177 62.934 63.200 -0.148 0.000 0.800 49 S HN 0.387 nan 8.310 nan 0.000 0.484 50 R N 0.012 120.303 120.500 -0.348 0.000 2.090 50 R HA 0.053 4.400 4.340 0.011 0.000 0.228 50 R C 1.772 177.836 176.300 -0.393 0.000 1.110 50 R CA 1.093 56.969 56.100 -0.373 0.000 0.973 50 R CB -0.258 29.778 30.300 -0.441 0.000 0.869 50 R HN 0.402 nan 8.270 nan 0.000 0.440 51 F N 0.770 120.501 119.950 -0.365 0.000 2.095 51 F HA -0.207 4.327 4.527 0.012 0.000 0.298 51 F C 2.260 177.806 175.800 -0.422 0.000 1.104 51 F CA 1.344 59.080 58.000 -0.440 0.000 1.232 51 F CB -0.157 38.399 39.000 -0.739 0.000 0.987 51 F HN 0.103 nan 8.300 nan 0.000 0.475 52 E N 0.115 120.076 120.200 -0.398 0.000 2.058 52 E HA -0.295 4.062 4.350 0.011 0.000 0.194 52 E C 2.014 178.590 176.600 -0.040 0.000 0.997 52 E CA 1.658 57.930 56.400 -0.214 0.000 0.801 52 E CB -0.250 29.351 29.700 -0.165 0.000 0.746 52 E HN 0.372 nan 8.360 nan 0.000 0.450 53 E N 1.227 121.383 120.200 -0.074 0.000 2.051 53 E HA -0.240 4.117 4.350 0.011 0.000 0.192 53 E C 2.034 178.636 176.600 0.004 0.000 0.991 53 E CA 1.633 58.012 56.400 -0.035 0.000 0.799 53 E CB -0.028 29.629 29.700 -0.073 0.000 0.748 53 E HN 0.225 nan 8.360 nan 0.000 0.449 54 Q N -0.967 118.830 119.800 -0.006 0.000 2.084 54 Q HA -0.151 4.195 4.340 0.011 0.000 0.202 54 Q C 2.042 178.084 176.000 0.070 0.000 0.978 54 Q CA 1.459 57.272 55.803 0.017 0.000 0.844 54 Q CB -0.289 28.458 28.738 0.015 0.000 0.898 54 Q HN 0.351 nan 8.270 nan 0.000 0.426 55 F N 1.620 121.551 119.950 -0.031 0.000 2.134 55 F HA -0.209 4.326 4.527 0.012 0.000 0.299 55 F C 2.195 177.992 175.800 -0.006 0.000 1.097 55 F CA 1.568 59.562 58.000 -0.010 0.000 1.264 55 F CB 0.023 39.018 39.000 -0.008 0.000 1.001 55 F HN 0.024 nan 8.300 nan 0.000 0.479 56 Q N -0.584 119.386 119.800 0.284 0.000 2.167 56 Q HA -0.194 4.153 4.340 0.011 0.000 0.202 56 Q C 2.129 178.167 176.000 0.064 0.000 0.970 56 Q CA 1.203 57.115 55.803 0.182 0.000 0.855 56 Q CB -0.184 28.630 28.738 0.126 0.000 0.911 56 Q HN 0.458 nan 8.270 nan 0.000 0.438 57 Q N 0.325 120.143 119.800 0.029 0.000 2.123 57 Q HA -0.049 4.298 4.340 0.011 0.000 0.199 57 Q C 2.100 178.078 176.000 -0.036 0.000 0.966 57 Q CA 0.984 56.784 55.803 -0.005 0.000 0.845 57 Q CB -0.077 28.653 28.738 -0.013 0.000 0.907 57 Q HN 0.407 nan 8.270 nan 0.000 0.439 58 L N 0.166 121.343 121.223 -0.075 0.000 2.270 58 L HA -0.033 4.314 4.340 0.011 0.000 0.210 58 L C 2.529 179.304 176.870 -0.157 0.000 1.104 58 L CA 0.580 55.346 54.840 -0.124 0.000 0.804 58 L CB -0.340 41.622 42.059 -0.162 0.000 0.937 58 L HN 0.152 nan 8.230 nan 0.000 0.450 59 S N 0.579 116.162 115.700 -0.195 0.000 2.374 59 S HA -0.105 4.372 4.470 0.011 0.000 0.227 59 S C -0.361 174.199 174.600 -0.066 0.000 1.037 59 S CA 1.596 59.686 58.200 -0.184 0.000 1.024 59 S CB -0.796 62.334 63.200 -0.117 0.000 0.861 59 S HN 0.185 nan 8.310 nan 0.000 0.456 60 P HA -0.047 nan 4.420 nan 0.000 0.217 60 P C 1.048 178.350 177.300 0.003 0.000 1.150 60 P CA 1.270 64.370 63.100 -0.001 0.000 0.832 60 P CB -0.086 31.617 31.700 0.005 0.000 0.787 61 K N -0.617 119.775 120.400 -0.014 0.000 2.097 61 K HA -0.042 4.285 4.320 0.011 0.000 0.205 61 K C 1.930 178.546 176.600 0.027 0.000 1.050 61 K CA 1.127 57.415 56.287 0.001 0.000 0.938 61 K CB -0.757 31.725 32.500 -0.030 0.000 0.718 61 K HN 0.031 nan 8.250 nan 0.000 0.442 62 V N 1.535 121.442 119.914 -0.013 0.000 2.379 62 V HA -0.203 3.924 4.120 0.011 0.000 0.245 62 V C 2.344 178.494 176.094 0.092 0.000 1.044 62 V CA 1.864 64.177 62.300 0.021 0.000 1.036 62 V CB -0.392 31.392 31.823 -0.064 0.000 0.664 62 V HN 0.309 nan 8.190 nan 0.000 0.453 63 E N 1.131 121.359 120.200 0.047 0.000 2.058 63 E HA -0.239 4.117 4.350 0.011 0.000 0.194 63 E C 2.161 178.803 176.600 0.070 0.000 0.997 63 E CA 1.741 58.173 56.400 0.054 0.000 0.801 63 E CB -0.312 29.409 29.700 0.035 0.000 0.746 63 E HN 0.502 nan 8.360 nan 0.000 0.450 64 K N -0.715 119.729 120.400 0.074 0.000 2.063 64 K HA -0.162 4.165 4.320 0.011 0.000 0.208 64 K C 2.256 178.926 176.600 0.116 0.000 1.048 64 K CA 1.410 57.743 56.287 0.076 0.000 0.928 64 K CB -0.470 32.072 32.500 0.069 0.000 0.713 64 K HN 0.212 nan 8.250 nan 0.000 0.442 65 F N 1.617 121.567 119.950 -0.001 0.000 2.095 65 F HA -0.282 4.252 4.527 0.012 0.000 0.298 65 F C 2.312 178.124 175.800 0.019 0.000 1.104 65 F CA 1.527 59.532 58.000 0.008 0.000 1.232 65 F CB -0.172 38.828 39.000 -0.001 0.000 0.987 65 F HN 0.010 nan 8.300 nan 0.000 0.475 66 A N -0.318 122.551 122.820 0.081 0.000 1.908 66 A HA -0.308 4.019 4.320 0.011 0.000 0.218 66 A C 2.014 179.560 177.584 -0.063 0.000 1.181 66 A CA 1.962 53.990 52.037 -0.014 0.000 0.627 66 A CB -1.009 18.022 19.000 0.051 0.000 0.818 66 A HN 0.545 nan 8.150 nan 0.000 0.445 67 Q N -0.593 119.190 119.800 -0.028 0.000 2.119 67 Q HA -0.099 4.248 4.340 0.011 0.000 0.201 67 Q C 1.824 177.784 176.000 -0.067 0.000 0.972 67 Q CA 1.649 57.432 55.803 -0.032 0.000 0.847 67 Q CB -0.537 28.196 28.738 -0.007 0.000 0.903 67 Q HN 0.533 nan 8.270 nan 0.000 0.433 68 L N -0.310 120.855 121.223 -0.097 0.000 2.042 68 L HA -0.126 4.221 4.340 0.011 0.000 0.210 68 L C 1.924 178.693 176.870 -0.168 0.000 1.076 68 L CA 1.720 56.483 54.840 -0.128 0.000 0.749 68 L CB -0.524 41.455 42.059 -0.134 0.000 0.893 68 L HN 0.376 nan 8.230 nan 0.000 0.432 69 L N -0.659 120.418 121.223 -0.243 0.000 2.046 69 L HA -0.203 4.144 4.340 0.011 0.000 0.208 69 L C 2.608 179.457 176.870 -0.036 0.000 1.077 69 L CA 1.566 56.335 54.840 -0.119 0.000 0.747 69 L CB -0.730 41.222 42.059 -0.178 0.000 0.896 69 L HN 0.340 nan 8.230 nan 0.000 0.432 70 E N 0.762 120.930 120.200 -0.054 0.000 2.110 70 E HA -0.227 4.130 4.350 0.011 0.000 0.193 70 E C 1.961 178.527 176.600 -0.057 0.000 0.988 70 E CA 1.426 57.805 56.400 -0.035 0.000 0.804 70 E CB 0.018 29.702 29.700 -0.026 0.000 0.745 70 E HN 0.429 nan 8.360 nan 0.000 0.458 71 E N -0.197 119.959 120.200 -0.073 0.000 2.106 71 E HA -0.142 4.214 4.350 0.011 0.000 0.192 71 E C 2.197 178.725 176.600 -0.120 0.000 0.984 71 E CA 1.223 57.575 56.400 -0.080 0.000 0.806 71 E CB -0.165 29.495 29.700 -0.067 0.000 0.750 71 E HN 0.372 nan 8.360 nan 0.000 0.458 72 I N 1.521 121.985 120.570 -0.177 0.000 2.179 72 I HA -0.300 3.877 4.170 0.011 0.000 0.242 72 I C 2.638 178.559 176.117 -0.326 0.000 1.088 72 I CA 1.124 62.235 61.300 -0.316 0.000 1.357 72 I CB -0.309 37.363 38.000 -0.547 0.000 1.051 72 I HN 0.043 nan 8.210 nan 0.000 0.409 73 K N 1.225 121.489 120.400 -0.228 0.000 2.020 73 K HA -0.291 4.036 4.320 0.011 0.000 0.212 73 K C 2.092 178.637 176.600 -0.093 0.000 1.050 73 K CA 2.039 58.256 56.287 -0.117 0.000 0.929 73 K CB -0.185 32.310 32.500 -0.008 0.000 0.714 73 K HN 0.411 nan 8.250 nan 0.000 0.443 74 Q N 0.047 119.800 119.800 -0.078 0.000 2.084 74 Q HA -0.238 4.109 4.340 0.011 0.000 0.202 74 Q C 2.280 178.238 176.000 -0.069 0.000 0.978 74 Q CA 1.847 57.614 55.803 -0.059 0.000 0.844 74 Q CB -0.152 28.559 28.738 -0.046 0.000 0.898 74 Q HN 0.366 nan 8.270 nan 0.000 0.426 75 Q N 1.135 120.880 119.800 -0.093 0.000 2.084 75 Q HA -0.127 4.220 4.340 0.011 0.000 0.202 75 Q C 1.870 177.815 176.000 -0.091 0.000 0.978 75 Q CA 1.379 57.129 55.803 -0.089 0.000 0.844 75 Q CB -0.250 28.425 28.738 -0.105 0.000 0.898 75 Q HN 0.392 nan 8.270 nan 0.000 0.426 76 L N 0.143 121.291 121.223 -0.124 0.000 2.012 76 L HA -0.235 4.112 4.340 0.011 0.000 0.210 76 L C 2.118 178.952 176.870 -0.059 0.000 1.073 76 L CA 1.882 56.661 54.840 -0.103 0.000 0.748 76 L CB -0.607 41.372 42.059 -0.134 0.000 0.891 76 L HN 0.381 nan 8.230 nan 0.000 0.431 77 N N -0.813 117.857 118.700 -0.050 0.000 2.069 77 N HA -0.184 4.563 4.740 0.011 0.000 0.191 77 N C 1.897 177.390 175.510 -0.029 0.000 1.031 77 N CA 1.531 54.562 53.050 -0.031 0.000 0.852 77 N CB -0.081 38.391 38.487 -0.024 0.000 1.018 77 N HN 0.173 nan 8.380 nan 0.000 0.423 78 S N -0.142 115.538 115.700 -0.034 0.000 2.383 78 S HA -0.125 4.352 4.470 0.011 0.000 0.229 78 S C 1.980 176.564 174.600 -0.027 0.000 1.030 78 S CA 1.319 59.502 58.200 -0.029 0.000 1.002 78 S CB -0.414 62.768 63.200 -0.031 0.000 0.829 78 S HN 0.403 nan 8.310 nan 0.000 0.467 79 T N 2.196 116.729 114.554 -0.034 0.000 2.777 79 T HA 0.041 4.398 4.350 0.011 0.000 0.266 79 T C 2.193 176.880 174.700 -0.022 0.000 1.040 79 T CA 1.105 63.188 62.100 -0.030 0.000 1.141 79 T CB -0.472 68.373 68.868 -0.038 0.000 0.868 79 T HN 0.459 nan 8.240 nan 0.000 0.444 80 A N 1.828 124.635 122.820 -0.022 0.000 1.908 80 A HA -0.183 4.144 4.320 0.011 0.000 0.218 80 A C 2.145 179.722 177.584 -0.012 0.000 1.181 80 A CA 2.011 54.039 52.037 -0.014 0.000 0.627 80 A CB -0.828 18.165 19.000 -0.012 0.000 0.818 80 A HN 0.466 nan 8.150 nan 0.000 0.445 81 D N 0.174 120.566 120.400 -0.013 0.000 2.103 81 D HA -0.139 4.508 4.640 0.011 0.000 0.190 81 D C 2.118 178.412 176.300 -0.010 0.000 0.997 81 D CA 2.050 56.043 54.000 -0.011 0.000 0.833 81 D CB -0.421 40.371 40.800 -0.012 0.000 0.961 81 D HN 0.325 nan 8.370 nan 0.000 0.447 82 A N 0.144 122.957 122.820 -0.012 0.000 1.908 82 A HA -0.157 4.169 4.320 0.011 0.000 0.218 82 A C 2.719 180.297 177.584 -0.009 0.000 1.181 82 A CA 2.047 54.077 52.037 -0.011 0.000 0.627 82 A CB -0.926 18.065 19.000 -0.014 0.000 0.818 82 A HN 0.240 nan 8.150 nan 0.000 0.445 83 V N -0.421 119.487 119.914 -0.010 0.000 2.343 83 V HA -0.320 3.807 4.120 0.011 0.000 0.247 83 V C 2.678 178.769 176.094 -0.006 0.000 1.051 83 V CA 2.333 64.628 62.300 -0.008 0.000 1.036 83 V CB -0.825 30.993 31.823 -0.007 0.000 0.654 83 V HN 0.701 nan 8.190 nan 0.000 0.451 84 Q N -0.651 119.146 119.800 -0.006 0.000 2.124 84 Q HA -0.213 4.134 4.340 0.011 0.000 0.202 84 Q C 2.365 178.362 176.000 -0.004 0.000 0.977 84 Q CA 1.510 57.310 55.803 -0.004 0.000 0.850 84 Q CB -0.009 28.727 28.738 -0.004 0.000 0.901 84 Q HN 0.615 nan 8.270 nan 0.000 0.429 85 E N -0.316 119.881 120.200 -0.005 0.000 2.072 85 E HA -0.222 4.135 4.350 0.011 0.000 0.191 85 E C 2.203 178.800 176.600 -0.004 0.000 0.985 85 E CA 1.534 57.931 56.400 -0.005 0.000 0.801 85 E CB -0.370 29.327 29.700 -0.006 0.000 0.750 85 E HN 0.577 nan 8.360 nan 0.000 0.452 86 Q N 1.564 121.362 119.800 -0.005 0.000 2.084 86 Q HA -0.158 4.189 4.340 0.011 0.000 0.202 86 Q C 1.693 177.691 176.000 -0.003 0.000 0.978 86 Q CA 1.879 57.679 55.803 -0.004 0.000 0.844 86 Q CB -0.820 27.915 28.738 -0.005 0.000 0.898 86 Q HN 0.176 nan 8.270 nan 0.000 0.426 87 D N -0.103 120.295 120.400 -0.003 0.000 2.384 87 D HA 0.166 4.813 4.640 0.011 0.000 0.222 87 D C 1.070 177.369 176.300 -0.002 0.000 0.976 87 D CA 1.189 55.188 54.000 -0.002 0.000 0.915 87 D CB -0.096 40.703 40.800 -0.002 0.000 0.896 87 D HN 0.798 nan 8.370 nan 0.000 0.523 88 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 88 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 88 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 88 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481