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_A DATA FIRST_RESID -1 DATA SEQUENCE AHXAXIKXSP EEIRAKSQSY GQGSDQIRQI LSDLTRAQGE IAANWEGQAF DATA SEQUENCE SRFEEQFQQL SPKVEKFAQL LEEIKQQLNS TADAVQEQDQ QLSNNFGL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.675 177.584 0.152 0.000 1.274 -1 A CA 0.000 52.100 52.037 0.106 0.000 0.836 -1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 8 P HA -0.113 nan 4.420 nan 0.000 0.216 8 P C 1.041 178.343 177.300 0.004 0.000 1.150 8 P CA 1.644 64.744 63.100 0.001 0.000 0.843 8 P CB 0.004 31.704 31.700 -0.001 0.000 0.787 9 E N -0.397 119.805 120.200 0.004 0.000 2.051 9 E HA -0.206 4.150 4.350 0.011 0.000 0.192 9 E C 2.090 178.696 176.600 0.010 0.000 0.991 9 E CA 1.244 57.648 56.400 0.005 0.000 0.799 9 E CB -0.668 29.034 29.700 0.003 0.000 0.748 9 E HN 0.423 nan 8.360 nan 0.000 0.449 10 E N 0.370 120.577 120.200 0.011 0.000 2.072 10 E HA -0.152 4.204 4.350 0.011 0.000 0.191 10 E C 1.977 178.592 176.600 0.025 0.000 0.985 10 E CA 0.787 57.197 56.400 0.018 0.000 0.801 10 E CB -0.062 29.649 29.700 0.017 0.000 0.750 10 E HN 0.213 nan 8.360 nan 0.000 0.452 11 I N 0.739 121.320 120.570 0.019 0.000 2.151 11 I HA -0.325 3.851 4.170 0.011 0.000 0.243 11 I C 2.672 178.803 176.117 0.023 0.000 1.080 11 I CA 1.356 62.667 61.300 0.018 0.000 1.339 11 I CB -0.274 37.728 38.000 0.003 0.000 1.039 11 I HN 0.077 nan 8.210 nan 0.000 0.409 12 R N 0.496 121.006 120.500 0.017 0.000 2.115 12 R HA -0.087 4.260 4.340 0.011 0.000 0.230 12 R C 2.447 178.765 176.300 0.030 0.000 1.111 12 R CA 1.282 57.393 56.100 0.019 0.000 0.976 12 R CB -0.388 29.918 30.300 0.011 0.000 0.870 12 R HN 0.395 nan 8.270 nan 0.000 0.445 13 A N 1.593 124.432 122.820 0.031 0.000 1.873 13 A HA -0.151 4.176 4.320 0.011 0.000 0.215 13 A C 1.877 179.494 177.584 0.054 0.000 1.186 13 A CA 1.199 53.255 52.037 0.033 0.000 0.616 13 A CB -0.165 18.849 19.000 0.024 0.000 0.823 13 A HN 0.058 nan 8.150 nan 0.000 0.442 14 K N 0.636 121.083 120.400 0.078 0.000 2.057 14 K HA -0.138 4.189 4.320 0.011 0.000 0.207 14 K C 2.465 179.212 176.600 0.244 0.000 1.049 14 K CA 1.656 58.032 56.287 0.149 0.000 0.931 14 K CB -0.739 31.872 32.500 0.186 0.000 0.714 14 K HN 0.683 nan 8.250 nan 0.000 0.440 15 S N 1.154 116.947 115.700 0.156 0.000 2.370 15 S HA -0.267 4.209 4.470 0.011 0.000 0.226 15 S C 2.195 176.876 174.600 0.136 0.000 1.033 15 S CA 1.542 59.821 58.200 0.133 0.000 1.011 15 S CB -0.366 62.854 63.200 0.032 0.000 0.852 15 S HN 0.373 nan 8.310 nan 0.000 0.457 16 Q N 1.013 120.864 119.800 0.084 0.000 2.112 16 Q HA -0.150 4.197 4.340 0.011 0.000 0.206 16 Q C 2.146 178.178 176.000 0.052 0.000 0.987 16 Q CA 2.106 57.942 55.803 0.055 0.000 0.858 16 Q CB -0.392 28.366 28.738 0.033 0.000 0.905 16 Q HN 0.705 nan 8.270 nan 0.000 0.420 17 S N -0.537 115.192 115.700 0.047 0.000 2.383 17 S HA -0.127 4.350 4.470 0.011 0.000 0.227 17 S C 1.543 176.101 174.600 -0.069 0.000 1.026 17 S CA 1.085 59.266 58.200 -0.031 0.000 0.981 17 S CB -0.385 62.763 63.200 -0.087 0.000 0.818 17 S HN 0.452 nan 8.310 nan 0.000 0.472 18 Y N 1.976 122.259 120.300 -0.028 0.000 2.145 18 Y HA -0.060 4.498 4.550 0.012 0.000 0.286 18 Y C 2.802 178.669 175.900 -0.054 0.000 1.145 18 Y CA 0.956 59.025 58.100 -0.052 0.000 1.148 18 Y CB -1.092 37.329 38.460 -0.064 0.000 0.981 18 Y HN 0.331 nan 8.280 nan 0.000 0.507 19 G N -0.694 108.178 108.800 0.121 0.000 2.446 19 G HA2 -0.322 3.645 3.960 0.011 0.000 0.217 19 G HA3 -0.322 3.645 3.960 0.011 0.000 0.217 19 G C 1.572 176.487 174.900 0.025 0.000 1.168 19 G CA 1.030 46.161 45.100 0.052 0.000 0.771 19 G HN 0.380 nan 8.290 nan 0.000 0.551 20 Q N 0.136 119.945 119.800 0.016 0.000 2.050 20 Q HA -0.067 4.280 4.340 0.011 0.000 0.202 20 Q C 2.767 178.765 176.000 -0.003 0.000 0.980 20 Q CA 1.591 57.397 55.803 0.003 0.000 0.840 20 Q CB -0.581 28.155 28.738 -0.003 0.000 0.898 20 Q HN 0.416 nan 8.270 nan 0.000 0.424 21 G N 0.039 108.827 108.800 -0.020 0.000 2.440 21 G HA2 -0.319 3.647 3.960 0.011 0.000 0.218 21 G HA3 -0.319 3.647 3.960 0.011 0.000 0.218 21 G C 1.456 176.353 174.900 -0.005 0.000 1.154 21 G CA 1.083 46.169 45.100 -0.022 0.000 0.767 21 G HN 0.429 nan 8.290 nan 0.000 0.552 22 S N 0.413 116.104 115.700 -0.014 0.000 2.356 22 S HA -0.144 4.333 4.470 0.011 0.000 0.223 22 S C 2.076 176.680 174.600 0.007 0.000 1.032 22 S CA 1.923 60.114 58.200 -0.015 0.000 1.005 22 S CB -0.414 62.773 63.200 -0.021 0.000 0.867 22 S HN 0.358 nan 8.310 nan 0.000 0.449 23 D N 0.891 121.297 120.400 0.010 0.000 2.144 23 D HA -0.073 4.574 4.640 0.011 0.000 0.199 23 D C 2.287 178.600 176.300 0.021 0.000 0.984 23 D CA 1.074 55.083 54.000 0.015 0.000 0.834 23 D CB -0.443 40.364 40.800 0.013 0.000 0.955 23 D HN 0.605 nan 8.370 nan 0.000 0.465 24 Q N 0.075 119.888 119.800 0.021 0.000 2.046 24 Q HA -0.042 4.304 4.340 0.011 0.000 0.200 24 Q C 2.519 178.542 176.000 0.038 0.000 0.975 24 Q CA 0.690 56.509 55.803 0.026 0.000 0.836 24 Q CB 0.037 28.788 28.738 0.021 0.000 0.896 24 Q HN 0.322 nan 8.270 nan 0.000 0.428 25 I N 0.536 121.135 120.570 0.048 0.000 2.208 25 I HA -0.318 3.859 4.170 0.011 0.000 0.245 25 I C 2.432 178.584 176.117 0.057 0.000 1.097 25 I CA 1.265 62.606 61.300 0.067 0.000 1.363 25 I CB -0.311 37.757 38.000 0.112 0.000 1.051 25 I HN 0.189 nan 8.210 nan 0.000 0.413 26 R N 0.239 120.767 120.500 0.047 0.000 2.083 26 R HA -0.260 4.087 4.340 0.011 0.000 0.237 26 R C 2.337 178.665 176.300 0.046 0.000 1.137 26 R CA 1.838 57.964 56.100 0.042 0.000 0.951 26 R CB -0.429 29.890 30.300 0.031 0.000 0.851 26 R HN 0.308 nan 8.270 nan 0.000 0.434 27 Q N 1.053 120.877 119.800 0.041 0.000 2.050 27 Q HA -0.116 4.231 4.340 0.011 0.000 0.202 27 Q C 1.894 177.926 176.000 0.052 0.000 0.980 27 Q CA 1.587 57.415 55.803 0.041 0.000 0.840 27 Q CB -0.176 28.582 28.738 0.033 0.000 0.898 27 Q HN 0.344 nan 8.270 nan 0.000 0.424 28 I N -0.225 120.377 120.570 0.054 0.000 2.163 28 I HA -0.262 3.915 4.170 0.011 0.000 0.243 28 I C 2.078 178.250 176.117 0.092 0.000 1.085 28 I CA 0.838 62.178 61.300 0.066 0.000 1.347 28 I CB -0.371 37.663 38.000 0.058 0.000 1.044 28 I HN 0.285 nan 8.210 nan 0.000 0.408 29 L N 0.124 121.397 121.223 0.084 0.000 2.083 29 L HA -0.209 4.138 4.340 0.011 0.000 0.209 29 L C 2.632 179.589 176.870 0.145 0.000 1.083 29 L CA 1.936 56.840 54.840 0.108 0.000 0.752 29 L CB -0.639 41.453 42.059 0.056 0.000 0.899 29 L HN 0.208 nan 8.230 nan 0.000 0.433 30 S N -1.023 114.737 115.700 0.101 0.000 2.345 30 S HA -0.186 4.291 4.470 0.011 0.000 0.220 30 S C 1.770 176.424 174.600 0.090 0.000 1.031 30 S CA 1.429 59.683 58.200 0.090 0.000 0.996 30 S CB -0.402 62.835 63.200 0.062 0.000 0.882 30 S HN 0.564 nan 8.310 nan 0.000 0.445 31 D N 1.158 121.605 120.400 0.080 0.000 2.117 31 D HA -0.040 4.606 4.640 0.011 0.000 0.197 31 D C 1.920 178.267 176.300 0.078 0.000 0.987 31 D CA 1.038 55.078 54.000 0.066 0.000 0.829 31 D CB -0.302 40.532 40.800 0.056 0.000 0.961 31 D HN 0.403 nan 8.370 nan 0.000 0.460 32 L N 0.378 121.678 121.223 0.130 0.000 2.240 32 L HA -0.051 4.296 4.340 0.011 0.000 0.211 32 L C 2.380 179.310 176.870 0.100 0.000 1.106 32 L CA 0.676 55.605 54.840 0.149 0.000 0.793 32 L CB -0.340 41.878 42.059 0.266 0.000 0.927 32 L HN -0.024 nan 8.230 nan 0.000 0.446 33 T N -0.350 114.328 114.554 0.208 0.000 2.746 33 T HA -0.158 4.199 4.350 0.011 0.000 0.267 33 T C 2.033 176.735 174.700 0.003 0.000 1.039 33 T CA 1.177 63.353 62.100 0.127 0.000 1.142 33 T CB -0.108 68.894 68.868 0.223 0.000 0.866 33 T HN 0.297 nan 8.240 nan 0.000 0.444 34 R N 1.076 121.593 120.500 0.028 0.000 2.083 34 R HA -0.040 4.307 4.340 0.011 0.000 0.237 34 R C 2.849 179.137 176.300 -0.020 0.000 1.137 34 R CA 1.416 57.520 56.100 0.006 0.000 0.951 34 R CB -0.600 29.712 30.300 0.019 0.000 0.851 34 R HN 0.367 nan 8.270 nan 0.000 0.434 35 A N 1.149 123.955 122.820 -0.024 0.000 1.908 35 A HA -0.212 4.114 4.320 0.011 0.000 0.218 35 A C 2.121 179.658 177.584 -0.078 0.000 1.181 35 A CA 1.256 53.273 52.037 -0.034 0.000 0.627 35 A CB -0.367 18.621 19.000 -0.020 0.000 0.818 35 A HN 0.233 nan 8.150 nan 0.000 0.445 36 Q N -0.604 119.075 119.800 -0.203 0.000 2.096 36 Q HA -0.153 4.194 4.340 0.011 0.000 0.204 36 Q C 2.269 178.199 176.000 -0.117 0.000 0.982 36 Q CA 1.587 57.222 55.803 -0.280 0.000 0.850 36 Q CB -1.020 27.320 28.738 -0.664 0.000 0.901 36 Q HN 0.674 nan 8.270 nan 0.000 0.422 37 G N 1.008 109.755 108.800 -0.087 0.000 2.513 37 G HA2 -0.343 3.624 3.960 0.011 0.000 0.219 37 G HA3 -0.343 3.624 3.960 0.011 0.000 0.219 37 G C 1.364 176.248 174.900 -0.026 0.000 1.160 37 G CA 1.192 46.269 45.100 -0.038 0.000 0.767 37 G HN 0.484 nan 8.290 nan 0.000 0.571 38 E N -0.164 120.023 120.200 -0.022 0.000 2.107 38 E HA -0.020 4.337 4.350 0.011 0.000 0.191 38 E C 2.531 179.128 176.600 -0.006 0.000 0.982 38 E CA 0.387 56.773 56.400 -0.023 0.000 0.809 38 E CB -0.149 29.543 29.700 -0.014 0.000 0.756 38 E HN 0.529 nan 8.360 nan 0.000 0.459 39 I N 1.071 121.689 120.570 0.080 0.000 2.179 39 I HA -0.254 3.922 4.170 0.011 0.000 0.242 39 I C 2.538 178.774 176.117 0.199 0.000 1.088 39 I CA 1.136 62.591 61.300 0.259 0.000 1.357 39 I CB -0.282 37.924 38.000 0.342 0.000 1.051 39 I HN 0.174 nan 8.210 nan 0.000 0.409 40 A N 0.622 123.508 122.820 0.110 0.000 1.933 40 A HA -0.166 4.161 4.320 0.011 0.000 0.218 40 A C 2.517 180.091 177.584 -0.017 0.000 1.175 40 A CA 1.784 53.867 52.037 0.076 0.000 0.628 40 A CB -0.834 18.196 19.000 0.050 0.000 0.814 40 A HN 0.438 nan 8.150 nan 0.000 0.444 41 A N -0.099 122.682 122.820 -0.065 0.000 1.972 41 A HA -0.162 4.164 4.320 0.011 0.000 0.219 41 A C 1.894 179.338 177.584 -0.233 0.000 1.169 41 A CA 1.676 53.641 52.037 -0.120 0.000 0.635 41 A CB -0.401 18.532 19.000 -0.111 0.000 0.810 41 A HN 0.584 nan 8.150 nan 0.000 0.446 42 N N -2.036 116.442 118.700 -0.370 0.000 2.415 42 N HA 0.045 4.791 4.740 0.011 0.000 0.174 42 N C -0.447 174.410 175.510 -1.089 0.000 1.048 42 N CA 0.428 52.999 53.050 -0.798 0.000 0.895 42 N CB 0.310 38.126 38.487 -1.117 0.000 1.036 42 N HN 0.606 nan 8.380 nan 0.000 0.449 43 W N 1.164 122.282 121.300 -0.303 0.000 2.830 43 W HA 0.359 5.018 4.660 -0.002 0.000 0.335 43 W C 0.414 176.776 176.519 -0.262 0.000 1.043 43 W CA -0.495 56.572 57.345 -0.464 0.000 1.239 43 W CB 1.283 30.005 29.460 -1.229 0.000 1.378 43 W HN -0.110 nan 8.180 nan 0.000 0.456 44 E N 1.728 121.949 120.200 0.035 0.000 2.244 44 E HA 0.070 4.426 4.350 0.011 0.000 0.196 44 E C 1.551 178.217 176.600 0.110 0.000 0.939 44 E CA 0.082 56.519 56.400 0.062 0.000 0.884 44 E CB 0.290 30.000 29.700 0.017 0.000 0.850 44 E HN 0.511 nan 8.360 nan 0.000 0.481 45 G N 1.341 110.210 108.800 0.115 0.000 2.785 45 G HA2 -0.201 3.765 3.960 0.011 0.000 0.256 45 G HA3 -0.201 3.765 3.960 0.011 0.000 0.256 45 G C 0.747 175.746 174.900 0.165 0.000 1.248 45 G CA -0.148 45.029 45.100 0.128 0.000 0.914 45 G HN 0.086 nan 8.290 nan 0.000 0.580 46 Q N -0.499 119.375 119.800 0.122 0.000 2.135 46 Q HA -0.195 4.152 4.340 0.011 0.000 0.204 46 Q C 3.020 179.082 176.000 0.103 0.000 0.981 46 Q CA 1.692 57.552 55.803 0.094 0.000 0.856 46 Q CB -0.257 28.516 28.738 0.058 0.000 0.902 46 Q HN 0.628 nan 8.270 nan 0.000 0.425 47 A N 0.016 122.928 122.820 0.153 0.000 1.873 47 A HA -0.164 4.162 4.320 0.011 0.000 0.215 47 A C 1.704 179.406 177.584 0.196 0.000 1.186 47 A CA 1.173 53.293 52.037 0.139 0.000 0.616 47 A CB -0.756 18.353 19.000 0.181 0.000 0.823 47 A HN 0.326 nan 8.150 nan 0.000 0.442 48 F N 1.195 121.233 119.950 0.146 0.000 2.234 48 F HA -0.142 4.388 4.527 0.005 0.000 0.299 48 F C 2.972 178.893 175.800 0.202 0.000 1.087 48 F CA 1.383 59.525 58.000 0.237 0.000 1.340 48 F CB -0.499 38.609 39.000 0.180 0.000 1.031 48 F HN 0.367 nan 8.300 nan 0.000 0.500 49 S N 0.535 116.402 115.700 0.277 0.000 2.387 49 S HA -0.308 4.169 4.470 0.011 0.000 0.230 49 S C 2.311 176.949 174.600 0.064 0.000 1.035 49 S CA 1.327 59.620 58.200 0.155 0.000 1.014 49 S CB -0.753 62.511 63.200 0.107 0.000 0.836 49 S HN 0.422 nan 8.310 nan 0.000 0.466 50 R N 0.326 120.793 120.500 -0.056 0.000 2.112 50 R HA -0.144 4.203 4.340 0.011 0.000 0.242 50 R C 2.025 178.179 176.300 -0.243 0.000 1.137 50 R CA 2.234 58.189 56.100 -0.242 0.000 0.944 50 R CB -0.584 29.422 30.300 -0.490 0.000 0.857 50 R HN 0.601 nan 8.270 nan 0.000 0.435 51 F N 0.465 120.417 119.950 0.004 0.000 2.186 51 F HA -0.089 4.450 4.527 0.019 0.000 0.299 51 F C 2.559 178.417 175.800 0.096 0.000 1.090 51 F CA 1.320 59.334 58.000 0.024 0.000 1.307 51 F CB -0.437 38.535 39.000 -0.047 0.000 1.019 51 F HN 0.225 nan 8.300 nan 0.000 0.489 52 E N 0.742 121.103 120.200 0.269 0.000 2.058 52 E HA -0.234 4.123 4.350 0.011 0.000 0.194 52 E C 2.018 178.735 176.600 0.194 0.000 0.997 52 E CA 1.631 58.155 56.400 0.206 0.000 0.801 52 E CB -0.078 29.727 29.700 0.175 0.000 0.746 52 E HN 0.482 nan 8.360 nan 0.000 0.450 53 E N 0.016 120.297 120.200 0.134 0.000 2.072 53 E HA -0.202 4.155 4.350 0.011 0.000 0.191 53 E C 2.282 178.944 176.600 0.103 0.000 0.985 53 E CA 0.977 57.436 56.400 0.099 0.000 0.801 53 E CB -0.035 29.694 29.700 0.049 0.000 0.750 53 E HN 0.387 nan 8.360 nan 0.000 0.452 54 Q N -0.114 119.745 119.800 0.099 0.000 2.084 54 Q HA -0.165 4.182 4.340 0.011 0.000 0.202 54 Q C 1.959 178.036 176.000 0.129 0.000 0.978 54 Q CA 1.191 57.046 55.803 0.085 0.000 0.844 54 Q CB -0.185 28.593 28.738 0.067 0.000 0.898 54 Q HN 0.214 nan 8.270 nan 0.000 0.426 55 F N 1.636 121.626 119.950 0.066 0.000 2.102 55 F HA -0.237 4.297 4.527 0.012 0.000 0.298 55 F C 2.202 178.032 175.800 0.049 0.000 1.105 55 F CA 1.662 59.701 58.000 0.064 0.000 1.239 55 F CB -0.035 39.015 39.000 0.084 0.000 0.991 55 F HN 0.030 nan 8.300 nan 0.000 0.474 56 Q N -0.572 119.427 119.800 0.331 0.000 2.124 56 Q HA -0.223 4.124 4.340 0.011 0.000 0.202 56 Q C 2.097 178.146 176.000 0.081 0.000 0.977 56 Q CA 1.497 57.427 55.803 0.211 0.000 0.850 56 Q CB -0.218 28.623 28.738 0.172 0.000 0.901 56 Q HN 0.478 nan 8.270 nan 0.000 0.429 57 Q N 0.156 119.988 119.800 0.054 0.000 2.137 57 Q HA -0.012 4.334 4.340 0.011 0.000 0.198 57 Q C 2.078 178.064 176.000 -0.023 0.000 0.960 57 Q CA 0.900 56.712 55.803 0.016 0.000 0.847 57 Q CB -0.047 28.700 28.738 0.014 0.000 0.915 57 Q HN 0.399 nan 8.270 nan 0.000 0.448 58 L N 0.417 121.602 121.223 -0.062 0.000 2.270 58 L HA 0.001 4.348 4.340 0.011 0.000 0.210 58 L C 2.517 179.287 176.870 -0.165 0.000 1.104 58 L CA 0.626 55.399 54.840 -0.112 0.000 0.804 58 L CB -0.335 41.646 42.059 -0.129 0.000 0.937 58 L HN 0.153 nan 8.230 nan 0.000 0.450 59 S N 0.988 116.547 115.700 -0.234 0.000 2.353 59 S HA -0.090 4.387 4.470 0.011 0.000 0.222 59 S C -0.194 174.351 174.600 -0.090 0.000 1.035 59 S CA 1.636 59.688 58.200 -0.245 0.000 1.025 59 S CB -1.004 62.051 63.200 -0.241 0.000 0.902 59 S HN 0.205 nan 8.310 nan 0.000 0.440 60 P HA -0.086 nan 4.420 nan 0.000 0.219 60 P C 1.006 178.307 177.300 0.002 0.000 1.146 60 P CA 1.130 64.227 63.100 -0.005 0.000 0.808 60 P CB -0.152 31.552 31.700 0.008 0.000 0.779 61 K N -0.135 120.257 120.400 -0.014 0.000 2.057 61 K HA -0.018 4.308 4.320 0.011 0.000 0.206 61 K C 2.193 178.813 176.600 0.034 0.000 1.050 61 K CA 0.818 57.108 56.287 0.004 0.000 0.935 61 K CB -1.353 31.133 32.500 -0.023 0.000 0.715 61 K HN 0.113 nan 8.250 nan 0.000 0.439 62 V N 1.656 121.566 119.914 -0.007 0.000 2.358 62 V HA -0.220 3.907 4.120 0.011 0.000 0.246 62 V C 2.509 178.659 176.094 0.094 0.000 1.047 62 V CA 1.933 64.252 62.300 0.032 0.000 1.035 62 V CB -0.470 31.320 31.823 -0.055 0.000 0.658 62 V HN 0.423 nan 8.190 nan 0.000 0.452 63 E N 0.579 120.806 120.200 0.045 0.000 2.085 63 E HA -0.267 4.089 4.350 0.011 0.000 0.194 63 E C 2.228 178.868 176.600 0.065 0.000 0.994 63 E CA 1.510 57.940 56.400 0.051 0.000 0.801 63 E CB -0.090 29.629 29.700 0.032 0.000 0.743 63 E HN 0.584 nan 8.360 nan 0.000 0.453 64 K N -0.308 120.135 120.400 0.071 0.000 2.103 64 K HA -0.168 4.159 4.320 0.011 0.000 0.207 64 K C 2.025 178.692 176.600 0.112 0.000 1.048 64 K CA 1.377 57.709 56.287 0.074 0.000 0.930 64 K CB -0.300 32.241 32.500 0.068 0.000 0.716 64 K HN 0.209 nan 8.250 nan 0.000 0.444 65 F N 1.502 121.451 119.950 -0.001 0.000 2.146 65 F HA -0.192 4.340 4.527 0.010 0.000 0.298 65 F C 2.280 178.092 175.800 0.021 0.000 1.096 65 F CA 1.242 59.247 58.000 0.009 0.000 1.275 65 F CB -0.095 38.906 39.000 0.001 0.000 1.008 65 F HN -0.022 nan 8.300 nan 0.000 0.480 66 A N 0.111 122.956 122.820 0.041 0.000 1.902 66 A HA -0.254 4.073 4.320 0.011 0.000 0.217 66 A C 2.092 179.629 177.584 -0.079 0.000 1.181 66 A CA 1.899 53.908 52.037 -0.046 0.000 0.623 66 A CB -0.929 18.091 19.000 0.034 0.000 0.818 66 A HN 0.590 nan 8.150 nan 0.000 0.443 67 Q N -1.129 118.649 119.800 -0.037 0.000 2.061 67 Q HA -0.209 4.138 4.340 0.011 0.000 0.204 67 Q C 2.126 178.083 176.000 -0.072 0.000 0.984 67 Q CA 1.573 57.354 55.803 -0.037 0.000 0.846 67 Q CB -0.415 28.316 28.738 -0.011 0.000 0.902 67 Q HN 0.603 nan 8.270 nan 0.000 0.421 68 L N 0.778 121.940 121.223 -0.102 0.000 2.042 68 L HA -0.193 4.153 4.340 0.011 0.000 0.210 68 L C 1.984 178.751 176.870 -0.172 0.000 1.076 68 L CA 1.632 56.395 54.840 -0.129 0.000 0.749 68 L CB -0.435 41.544 42.059 -0.133 0.000 0.893 68 L HN 0.198 nan 8.230 nan 0.000 0.432 69 L N -0.731 120.342 121.223 -0.250 0.000 2.046 69 L HA -0.202 4.145 4.340 0.011 0.000 0.208 69 L C 2.600 179.445 176.870 -0.042 0.000 1.077 69 L CA 1.510 56.273 54.840 -0.128 0.000 0.747 69 L CB -0.711 41.234 42.059 -0.190 0.000 0.896 69 L HN 0.342 nan 8.230 nan 0.000 0.432 70 E N 0.870 121.035 120.200 -0.059 0.000 2.077 70 E HA -0.234 4.123 4.350 0.011 0.000 0.193 70 E C 1.951 178.515 176.600 -0.060 0.000 0.989 70 E CA 1.505 57.882 56.400 -0.038 0.000 0.800 70 E CB -0.001 29.681 29.700 -0.030 0.000 0.746 70 E HN 0.429 nan 8.360 nan 0.000 0.452 71 E N -0.236 119.919 120.200 -0.076 0.000 2.110 71 E HA -0.145 4.211 4.350 0.011 0.000 0.193 71 E C 2.193 178.717 176.600 -0.128 0.000 0.988 71 E CA 1.209 57.559 56.400 -0.084 0.000 0.804 71 E CB -0.163 29.493 29.700 -0.072 0.000 0.745 71 E HN 0.374 nan 8.360 nan 0.000 0.458 72 I N 1.366 121.823 120.570 -0.189 0.000 2.202 72 I HA -0.281 3.895 4.170 0.011 0.000 0.242 72 I C 2.620 178.532 176.117 -0.341 0.000 1.091 72 I CA 1.048 62.142 61.300 -0.344 0.000 1.368 72 I CB -0.281 37.347 38.000 -0.620 0.000 1.058 72 I HN 0.037 nan 8.210 nan 0.000 0.410 73 K N 1.121 121.390 120.400 -0.219 0.000 2.020 73 K HA -0.288 4.039 4.320 0.011 0.000 0.212 73 K C 2.108 178.656 176.600 -0.086 0.000 1.050 73 K CA 1.955 58.184 56.287 -0.097 0.000 0.929 73 K CB -0.173 32.328 32.500 0.002 0.000 0.714 73 K HN 0.393 nan 8.250 nan 0.000 0.443 74 Q N -0.001 119.752 119.800 -0.078 0.000 2.050 74 Q HA -0.242 4.105 4.340 0.011 0.000 0.202 74 Q C 2.284 178.244 176.000 -0.068 0.000 0.980 74 Q CA 1.917 57.685 55.803 -0.059 0.000 0.840 74 Q CB -0.114 28.595 28.738 -0.049 0.000 0.898 74 Q HN 0.354 nan 8.270 nan 0.000 0.424 75 Q N 0.967 120.711 119.800 -0.093 0.000 2.084 75 Q HA -0.140 4.207 4.340 0.011 0.000 0.202 75 Q C 1.857 177.804 176.000 -0.088 0.000 0.978 75 Q CA 1.434 57.183 55.803 -0.089 0.000 0.844 75 Q CB -0.256 28.417 28.738 -0.109 0.000 0.898 75 Q HN 0.383 nan 8.270 nan 0.000 0.426 76 L N 0.043 121.195 121.223 -0.117 0.000 2.046 76 L HA -0.200 4.147 4.340 0.011 0.000 0.208 76 L C 2.122 178.961 176.870 -0.051 0.000 1.077 76 L CA 1.725 56.510 54.840 -0.092 0.000 0.747 76 L CB -0.583 41.406 42.059 -0.116 0.000 0.896 76 L HN 0.373 nan 8.230 nan 0.000 0.432 77 N N -0.799 117.874 118.700 -0.044 0.000 2.120 77 N HA -0.165 4.582 4.740 0.011 0.000 0.188 77 N C 1.931 177.427 175.510 -0.025 0.000 1.024 77 N CA 1.357 54.391 53.050 -0.026 0.000 0.852 77 N CB -0.009 38.465 38.487 -0.021 0.000 1.003 77 N HN 0.184 nan 8.380 nan 0.000 0.424 78 S N -0.122 115.559 115.700 -0.031 0.000 2.368 78 S HA -0.103 4.374 4.470 0.011 0.000 0.225 78 S C 2.002 176.587 174.600 -0.024 0.000 1.030 78 S CA 1.206 59.390 58.200 -0.027 0.000 0.999 78 S CB -0.350 62.831 63.200 -0.031 0.000 0.844 78 S HN 0.384 nan 8.310 nan 0.000 0.459 79 T N 2.375 116.911 114.554 -0.029 0.000 2.737 79 T HA -0.004 4.353 4.350 0.011 0.000 0.265 79 T C 2.199 176.890 174.700 -0.015 0.000 1.038 79 T CA 1.170 63.256 62.100 -0.024 0.000 1.144 79 T CB -0.548 68.301 68.868 -0.032 0.000 0.866 79 T HN 0.451 nan 8.240 nan 0.000 0.434 80 A N 1.879 124.690 122.820 -0.015 0.000 1.917 80 A HA -0.228 4.098 4.320 0.011 0.000 0.219 80 A C 2.138 179.719 177.584 -0.006 0.000 1.182 80 A CA 2.222 54.254 52.037 -0.008 0.000 0.633 80 A CB -0.898 18.098 19.000 -0.007 0.000 0.819 80 A HN 0.509 nan 8.150 nan 0.000 0.448 81 D N -0.070 120.325 120.400 -0.008 0.000 2.087 81 D HA -0.104 4.543 4.640 0.011 0.000 0.192 81 D C 2.129 178.427 176.300 -0.004 0.000 0.993 81 D CA 2.075 56.071 54.000 -0.006 0.000 0.828 81 D CB -0.497 40.298 40.800 -0.008 0.000 0.968 81 D HN 0.332 nan 8.370 nan 0.000 0.448 82 A N 0.258 123.075 122.820 -0.006 0.000 1.927 82 A HA -0.207 4.120 4.320 0.011 0.000 0.220 82 A C 2.718 180.304 177.584 0.003 0.000 1.185 82 A CA 2.349 54.385 52.037 -0.002 0.000 0.639 82 A CB -1.058 17.938 19.000 -0.006 0.000 0.820 82 A HN 0.250 nan 8.150 nan 0.000 0.451 83 V N -0.263 119.652 119.914 0.002 0.000 2.255 83 V HA -0.352 3.775 4.120 0.011 0.000 0.247 83 V C 2.672 178.769 176.094 0.005 0.000 1.051 83 V CA 2.369 64.673 62.300 0.006 0.000 1.018 83 V CB -1.002 30.823 31.823 0.003 0.000 0.641 83 V HN 0.666 nan 8.190 nan 0.000 0.445 84 Q N -0.569 119.232 119.800 0.002 0.000 2.061 84 Q HA -0.233 4.113 4.340 0.011 0.000 0.204 84 Q C 2.391 178.392 176.000 0.003 0.000 0.984 84 Q CA 1.676 57.480 55.803 0.001 0.000 0.846 84 Q CB -0.254 28.483 28.738 -0.001 0.000 0.902 84 Q HN 0.621 nan 8.270 nan 0.000 0.421 85 E N 0.730 120.932 120.200 0.005 0.000 2.085 85 E HA -0.252 4.104 4.350 0.011 0.000 0.194 85 E C 1.897 178.505 176.600 0.013 0.000 0.994 85 E CA 1.291 57.696 56.400 0.008 0.000 0.801 85 E CB -0.205 29.499 29.700 0.006 0.000 0.743 85 E HN 0.456 nan 8.360 nan 0.000 0.453 86 Q N 0.518 120.328 119.800 0.017 0.000 2.123 86 Q HA -0.145 4.201 4.340 0.011 0.000 0.199 86 Q C 1.862 177.875 176.000 0.023 0.000 0.966 86 Q CA 1.205 57.025 55.803 0.027 0.000 0.845 86 Q CB 0.091 28.852 28.738 0.039 0.000 0.907 86 Q HN 0.173 nan 8.270 nan 0.000 0.439 87 D N -0.058 120.350 120.400 0.012 0.000 2.106 87 D HA -0.214 4.432 4.640 0.011 0.000 0.191 87 D C 1.950 178.252 176.300 0.003 0.000 0.997 87 D CA 1.082 55.083 54.000 0.002 0.000 0.834 87 D CB 0.067 40.863 40.800 -0.006 0.000 0.956 87 D HN 0.340 nan 8.370 nan 0.000 0.448 88 Q N 0.161 119.964 119.800 0.006 0.000 2.062 88 Q HA -0.202 4.144 4.340 0.011 0.000 0.209 88 Q C 2.200 178.213 176.000 0.021 0.000 0.996 88 Q CA 1.424 57.233 55.803 0.010 0.000 0.859 88 Q CB -0.130 28.614 28.738 0.010 0.000 0.920 88 Q HN 0.354 nan 8.270 nan 0.000 0.415 89 Q N 0.109 119.924 119.800 0.025 0.000 2.050 89 Q HA -0.085 4.261 4.340 0.011 0.000 0.202 89 Q C 2.379 178.406 176.000 0.046 0.000 0.980 89 Q CA 0.977 56.800 55.803 0.033 0.000 0.840 89 Q CB -0.544 28.213 28.738 0.032 0.000 0.898 89 Q HN 0.404 nan 8.270 nan 0.000 0.424 90 L N 0.067 121.316 121.223 0.044 0.000 2.012 90 L HA -0.217 4.129 4.340 0.011 0.000 0.210 90 L C 2.637 179.556 176.870 0.081 0.000 1.073 90 L CA 1.391 56.266 54.840 0.059 0.000 0.748 90 L CB -0.684 41.398 42.059 0.037 0.000 0.891 90 L HN 0.190 nan 8.230 nan 0.000 0.431 91 S N 0.021 115.745 115.700 0.041 0.000 2.359 91 S HA -0.248 4.229 4.470 0.011 0.000 0.223 91 S C 1.729 176.390 174.600 0.100 0.000 1.039 91 S CA 2.054 60.275 58.200 0.035 0.000 1.042 91 S CB -0.422 62.775 63.200 -0.005 0.000 0.915 91 S HN 0.471 nan 8.310 nan 0.000 0.439 92 N N 0.623 119.367 118.700 0.073 0.000 2.104 92 N HA -0.105 4.642 4.740 0.011 0.000 0.190 92 N C 0.981 176.543 175.510 0.087 0.000 1.024 92 N CA 1.565 54.656 53.050 0.070 0.000 0.853 92 N CB -0.262 38.252 38.487 0.045 0.000 1.008 92 N HN 0.499 nan 8.380 nan 0.000 0.424 93 N N -0.409 118.348 118.700 0.095 0.000 2.336 93 N HA 0.057 4.803 4.740 0.011 0.000 0.189 93 N C -0.355 175.211 175.510 0.095 0.000 1.113 93 N CA -0.237 52.858 53.050 0.075 0.000 0.858 93 N CB 0.168 38.689 38.487 0.055 0.000 0.970 93 N HN 0.158 nan 8.380 nan 0.000 0.471 94 F N 1.448 121.398 119.950 0.000 0.000 2.518 94 F HA 0.407 4.941 4.527 0.011 0.000 0.359 94 F C 1.067 176.866 175.800 -0.001 0.000 1.118 94 F CA 0.793 58.793 58.000 -0.001 0.000 1.287 94 F CB 0.246 39.245 39.000 -0.002 0.000 1.132 94 F HN 0.114 nan 8.300 nan 0.000 0.587 95 G N 4.761 112.938 108.800 -1.038 0.000 2.459 95 G HA2 -0.028 3.939 3.960 0.011 0.000 0.685 95 G HA3 -0.028 3.939 3.960 0.011 0.000 0.685 95 G C -1.274 173.383 174.900 -0.405 0.000 1.303 95 G CA -0.735 43.894 45.100 -0.786 0.000 0.907 95 G HN 0.859 nan 8.290 nan 0.000 0.632 96 L N 0.000 121.048 121.223 -0.291 0.000 2.949 96 L HA 0.000 4.347 4.340 0.011 0.000 0.249 96 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 96 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502