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 1fnj_1_A DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTXMQEMDV TGGLKKSIKV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.010 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N 3.196 123.773 120.570 0.013 0.000 2.433 3 I HA 0.627 4.797 4.170 0.000 0.000 0.292 3 I C -0.498 175.633 176.117 0.024 0.000 1.001 3 I CA -0.559 60.750 61.300 0.015 0.000 1.119 3 I CB 1.492 39.500 38.000 0.012 0.000 1.289 3 I HN 0.629 nan 8.210 nan 0.000 0.438 4 R N 3.136 123.654 120.500 0.030 0.000 2.795 4 R HA 0.651 4.991 4.340 0.000 0.000 0.275 4 R C -0.210 176.124 176.300 0.057 0.000 0.981 4 R CA -0.847 55.280 56.100 0.045 0.000 0.917 4 R CB 2.424 32.750 30.300 0.043 0.000 1.202 4 R HN 0.792 nan 8.270 nan 0.000 0.469 5 G N 1.591 110.440 108.800 0.081 0.000 2.367 5 G HA2 0.593 4.553 3.960 0.000 0.000 0.314 5 G HA3 0.593 4.553 3.960 0.000 0.000 0.314 5 G C -0.293 174.704 174.900 0.162 0.000 1.130 5 G CA -0.521 44.637 45.100 0.097 0.000 0.864 5 G HN 0.381 nan 8.290 nan 0.000 0.486 6 I N 1.354 122.007 120.570 0.138 0.000 2.436 6 I HA 0.407 4.577 4.170 0.000 0.000 0.289 6 I C 0.273 176.500 176.117 0.183 0.000 1.010 6 I CA -0.749 60.650 61.300 0.165 0.000 1.098 6 I CB 2.181 40.203 38.000 0.037 0.000 1.266 6 I HN 0.402 nan 8.210 nan 0.000 0.434 7 R N 3.692 124.405 120.500 0.354 0.000 2.598 7 R HA 0.823 5.163 4.340 0.000 0.000 0.279 7 R C -0.477 175.772 176.300 -0.086 0.000 0.984 7 R CA -0.461 55.689 56.100 0.083 0.000 0.999 7 R CB 1.915 32.201 30.300 -0.024 0.000 1.114 7 R HN 0.847 nan 8.270 nan 0.000 0.493 8 G N 0.241 108.915 108.800 -0.211 0.000 2.718 8 G HA2 0.675 4.635 3.960 0.000 0.000 0.295 8 G HA3 0.675 4.635 3.960 0.000 0.000 0.295 8 G C -1.980 172.734 174.900 -0.310 0.000 1.421 8 G CA -0.302 44.600 45.100 -0.330 0.000 0.902 8 G HN 0.748 nan 8.290 nan 0.000 0.501 9 A N 0.031 122.649 122.820 -0.337 0.000 2.574 9 A HA 0.955 5.275 4.320 0.000 0.000 0.297 9 A C -0.547 177.005 177.584 -0.053 0.000 1.062 9 A CA -0.076 51.881 52.037 -0.133 0.000 0.686 9 A CB 2.006 20.999 19.000 -0.011 0.000 1.285 9 A HN 1.596 nan 8.150 nan 0.000 0.403 10 T N -0.398 114.146 114.554 -0.016 0.000 2.711 10 T HA 0.833 5.184 4.350 0.000 0.000 0.302 10 T C -0.887 173.813 174.700 -0.000 0.000 1.373 10 T CA 0.430 62.528 62.100 -0.004 0.000 1.000 10 T CB 1.657 70.511 68.868 -0.025 0.000 1.483 10 T HN 1.969 nan 8.240 nan 0.000 0.499 11 T N -0.893 113.659 114.554 -0.002 0.000 2.896 11 T HA 0.791 5.141 4.350 0.000 0.000 0.297 11 T C -0.539 174.152 174.700 -0.015 0.000 1.108 11 T CA -0.478 61.617 62.100 -0.008 0.000 1.004 11 T CB 1.090 69.957 68.868 -0.001 0.000 1.159 11 T HN 1.171 nan 8.240 nan 0.000 0.499 12 V N -0.706 119.195 119.914 -0.021 0.000 2.914 12 V HA 0.694 4.815 4.120 0.000 0.000 0.314 12 V C 0.539 176.620 176.094 -0.021 0.000 1.084 12 V CA -0.910 61.377 62.300 -0.023 0.000 0.963 12 V CB 1.960 33.765 31.823 -0.030 0.000 1.025 12 V HN 0.891 nan 8.190 nan 0.000 0.432 13 E N 1.307 121.496 120.200 -0.018 0.000 2.086 13 E HA 0.164 4.514 4.350 0.000 0.000 0.190 13 E C 0.551 177.140 176.600 -0.018 0.000 0.975 13 E CA 0.973 57.364 56.400 -0.016 0.000 0.813 13 E CB 0.258 29.951 29.700 -0.012 0.000 0.768 13 E HN 0.701 nan 8.360 nan 0.000 0.457 14 R N 0.350 120.838 120.500 -0.020 0.000 2.854 14 R HA 0.225 4.565 4.340 0.000 0.000 0.271 14 R C -0.847 175.436 176.300 -0.028 0.000 0.994 14 R CA -0.687 55.400 56.100 -0.021 0.000 0.945 14 R CB 1.117 31.408 30.300 -0.015 0.000 1.194 14 R HN -0.173 nan 8.270 nan 0.000 0.476 15 D N 1.800 122.183 120.400 -0.029 0.000 2.558 15 D HA 0.063 4.703 4.640 0.000 0.000 0.221 15 D C -0.922 175.362 176.300 -0.026 0.000 1.143 15 D CA 0.187 54.164 54.000 -0.039 0.000 1.010 15 D CB 0.121 40.897 40.800 -0.041 0.000 1.068 15 D HN 0.515 nan 8.370 nan 0.000 0.511 16 T N -1.278 113.261 114.554 -0.026 0.000 2.900 16 T HA 0.301 4.651 4.350 0.000 0.000 0.295 16 T C 1.013 175.701 174.700 -0.021 0.000 1.044 16 T CA -0.879 61.210 62.100 -0.019 0.000 0.995 16 T CB 1.860 70.720 68.868 -0.014 0.000 1.072 16 T HN 0.151 nan 8.240 nan 0.000 0.473 17 E N 0.856 121.046 120.200 -0.016 0.000 2.058 17 E HA -0.252 4.098 4.350 0.000 0.000 0.194 17 E C 1.714 178.307 176.600 -0.012 0.000 0.997 17 E CA 1.757 58.149 56.400 -0.012 0.000 0.801 17 E CB -0.007 29.690 29.700 -0.004 0.000 0.746 17 E HN 0.859 nan 8.360 nan 0.000 0.450 18 E N 0.361 120.555 120.200 -0.011 0.000 2.038 18 E HA -0.284 4.066 4.350 0.000 0.000 0.195 18 E C 2.095 178.685 176.600 -0.016 0.000 1.000 18 E CA 1.592 57.985 56.400 -0.012 0.000 0.803 18 E CB -0.082 29.611 29.700 -0.011 0.000 0.750 18 E HN 0.309 nan 8.360 nan 0.000 0.448 19 E N 0.048 120.238 120.200 -0.018 0.000 2.072 19 E HA -0.154 4.196 4.350 0.000 0.000 0.191 19 E C 2.279 178.865 176.600 -0.024 0.000 0.985 19 E CA 0.901 57.289 56.400 -0.020 0.000 0.801 19 E CB -0.045 29.643 29.700 -0.020 0.000 0.750 19 E HN 0.339 nan 8.360 nan 0.000 0.452 20 I N 1.013 121.567 120.570 -0.026 0.000 2.163 20 I HA -0.321 3.849 4.170 0.000 0.000 0.243 20 I C 2.373 178.475 176.117 -0.025 0.000 1.085 20 I CA 1.044 62.327 61.300 -0.029 0.000 1.347 20 I CB -0.225 37.755 38.000 -0.034 0.000 1.044 20 I HN 0.215 nan 8.210 nan 0.000 0.408 21 L N -0.058 121.153 121.223 -0.020 0.000 2.093 21 L HA -0.222 4.119 4.340 0.000 0.000 0.208 21 L C 2.659 179.511 176.870 -0.030 0.000 1.085 21 L CA 1.253 56.081 54.840 -0.020 0.000 0.755 21 L CB -0.618 41.433 42.059 -0.013 0.000 0.904 21 L HN 0.389 nan 8.230 nan 0.000 0.435 22 Q N 0.737 120.521 119.800 -0.028 0.000 2.020 22 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 22 Q C 2.134 178.112 176.000 -0.037 0.000 0.982 22 Q CA 1.613 57.397 55.803 -0.031 0.000 0.838 22 Q CB 0.148 28.871 28.738 -0.025 0.000 0.899 22 Q HN 0.406 nan 8.270 nan 0.000 0.423 23 K N -0.717 119.662 120.400 -0.034 0.000 2.217 23 K HA -0.024 4.296 4.320 0.000 0.000 0.202 23 K C 2.043 178.616 176.600 -0.046 0.000 1.051 23 K CA 1.402 57.667 56.287 -0.036 0.000 0.952 23 K CB 0.131 32.614 32.500 -0.029 0.000 0.736 23 K HN 0.199 nan 8.250 nan 0.000 0.453 24 T N 1.401 115.927 114.554 -0.046 0.000 2.812 24 T HA -0.122 4.228 4.350 0.000 0.000 0.264 24 T C 1.782 176.436 174.700 -0.077 0.000 1.042 24 T CA 1.099 63.167 62.100 -0.054 0.000 1.140 24 T CB 0.015 68.860 68.868 -0.040 0.000 0.870 24 T HN 0.240 nan 8.240 nan 0.000 0.445 25 K N 0.837 121.191 120.400 -0.077 0.000 2.026 25 K HA -0.222 4.098 4.320 0.000 0.000 0.208 25 K C 2.470 179.005 176.600 -0.108 0.000 1.048 25 K CA 1.624 57.849 56.287 -0.103 0.000 0.929 25 K CB -0.119 32.330 32.500 -0.085 0.000 0.713 25 K HN 0.174 nan 8.250 nan 0.000 0.439 26 Q N 1.018 120.770 119.800 -0.080 0.000 2.061 26 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 26 Q C 2.007 177.959 176.000 -0.080 0.000 0.984 26 Q CA 1.691 57.452 55.803 -0.071 0.000 0.846 26 Q CB -0.428 28.280 28.738 -0.051 0.000 0.902 26 Q HN 0.371 nan 8.270 nan 0.000 0.421 27 L N -0.289 120.886 121.223 -0.080 0.000 2.012 27 L HA -0.113 4.227 4.340 0.000 0.000 0.210 27 L C 2.053 178.857 176.870 -0.110 0.000 1.073 27 L CA 1.759 56.547 54.840 -0.087 0.000 0.748 27 L CB -0.608 41.402 42.059 -0.082 0.000 0.891 27 L HN 0.419 nan 8.230 nan 0.000 0.431 28 L N -0.798 120.342 121.223 -0.138 0.000 2.056 28 L HA -0.198 4.142 4.340 0.000 0.000 0.207 28 L C 2.519 179.263 176.870 -0.209 0.000 1.078 28 L CA 1.497 56.219 54.840 -0.197 0.000 0.749 28 L CB -0.594 41.298 42.059 -0.277 0.000 0.901 28 L HN 0.334 nan 8.230 nan 0.000 0.433 29 E N -0.140 119.950 120.200 -0.182 0.000 2.110 29 E HA -0.258 4.092 4.350 0.000 0.000 0.193 29 E C 2.055 178.595 176.600 -0.100 0.000 0.988 29 E CA 0.923 57.234 56.400 -0.148 0.000 0.804 29 E CB 0.021 29.651 29.700 -0.117 0.000 0.745 29 E HN 0.157 nan 8.360 nan 0.000 0.458 30 K N 1.349 121.694 120.400 -0.091 0.000 2.026 30 K HA -0.106 4.214 4.320 0.000 0.000 0.208 30 K C 1.797 178.349 176.600 -0.079 0.000 1.048 30 K CA 1.122 57.365 56.287 -0.073 0.000 0.929 30 K CB -0.297 32.165 32.500 -0.064 0.000 0.713 30 K HN 0.086 nan 8.250 nan 0.000 0.439 31 I N 0.135 120.653 120.570 -0.087 0.000 2.179 31 I HA -0.268 3.902 4.170 0.000 0.000 0.242 31 I C 2.064 178.146 176.117 -0.058 0.000 1.088 31 I CA 1.255 62.510 61.300 -0.076 0.000 1.357 31 I CB -0.235 37.727 38.000 -0.064 0.000 1.051 31 I HN 0.107 nan 8.210 nan 0.000 0.409 32 I N 0.464 121.007 120.570 -0.046 0.000 2.286 32 I HA -0.296 3.874 4.170 0.000 0.000 0.248 32 I C 2.615 178.721 176.117 -0.018 0.000 1.115 32 I CA 1.403 62.713 61.300 0.017 0.000 1.392 32 I CB -0.417 37.595 38.000 0.020 0.000 1.065 32 I HN 0.318 nan 8.210 nan 0.000 0.418 33 E N 1.075 121.242 120.200 -0.055 0.000 2.028 33 E HA -0.229 4.121 4.350 0.000 0.000 0.191 33 E C 2.030 178.509 176.600 -0.202 0.000 0.988 33 E CA 1.175 57.533 56.400 -0.070 0.000 0.799 33 E CB 0.117 29.786 29.700 -0.051 0.000 0.755 33 E HN 0.357 nan 8.360 nan 0.000 0.447 34 E N 0.537 120.625 120.200 -0.187 0.000 2.110 34 E HA -0.123 4.227 4.350 0.000 0.000 0.193 34 E C 1.435 177.813 176.600 -0.370 0.000 0.988 34 E CA 0.823 57.080 56.400 -0.237 0.000 0.804 34 E CB -0.188 29.430 29.700 -0.137 0.000 0.745 34 E HN 0.369 nan 8.360 nan 0.000 0.458 35 N N 0.171 118.698 118.700 -0.289 0.000 2.236 35 N HA -0.033 4.707 4.740 0.000 0.000 0.196 35 N C -0.544 174.888 175.510 -0.128 0.000 1.114 35 N CA 0.007 52.929 53.050 -0.214 0.000 0.859 35 N CB 0.436 38.868 38.487 -0.092 0.000 0.982 35 N HN 0.206 nan 8.380 nan 0.000 0.493 36 H N -0.001 119.085 119.070 0.027 0.000 2.756 36 H HA -0.107 4.449 4.556 -0.000 0.000 0.315 36 H C -0.475 174.886 175.328 0.055 0.000 1.210 36 H CA 0.667 56.737 56.048 0.037 0.000 1.150 36 H CB -2.481 27.294 29.762 0.022 0.000 1.463 36 H HN 0.046 nan 8.280 nan 0.000 0.427 37 T N 1.905 116.549 114.554 0.150 0.000 2.794 37 T HA 0.322 4.672 4.350 0.000 0.000 0.296 37 T C 0.996 175.810 174.700 0.189 0.000 0.949 37 T CA -0.382 61.816 62.100 0.163 0.000 1.101 37 T CB 1.402 70.396 68.868 0.210 0.000 0.905 37 T HN 0.192 nan 8.240 nan 0.000 0.516 38 K N 4.823 125.273 120.400 0.084 0.000 2.185 38 K HA 0.267 4.587 4.320 0.000 0.000 0.269 38 K C -1.471 175.025 176.600 -0.173 0.000 0.987 38 K CA -2.326 53.970 56.287 0.014 0.000 0.865 38 K CB 1.473 33.971 32.500 -0.003 0.000 1.090 38 K HN 0.243 nan 8.250 nan 0.000 0.450 39 P HA -0.223 nan 4.420 nan 0.000 0.217 39 P C 0.044 177.057 177.300 -0.478 0.000 1.148 39 P CA 1.542 64.113 63.100 -0.880 0.000 0.828 39 P CB 0.325 31.402 31.700 -1.039 0.000 0.783 40 E N -0.171 119.875 120.200 -0.256 0.000 2.347 40 E HA -0.105 4.245 4.350 0.000 0.000 0.196 40 E C 1.407 177.928 176.600 -0.132 0.000 1.008 40 E CA 0.812 57.117 56.400 -0.159 0.000 0.852 40 E CB -0.717 28.924 29.700 -0.098 0.000 0.783 40 E HN 0.330 nan 8.360 nan 0.000 0.505 41 D N 0.184 120.503 120.400 -0.136 0.000 2.348 41 D HA 0.002 4.643 4.640 0.000 0.000 0.211 41 D C -0.077 176.169 176.300 -0.090 0.000 0.998 41 D CA 0.234 54.182 54.000 -0.086 0.000 0.873 41 D CB 0.406 41.177 40.800 -0.050 0.000 0.925 41 D HN 0.014 nan 8.370 nan 0.000 0.524 42 V N 2.003 121.822 119.914 -0.158 0.000 2.427 42 V HA -0.006 4.115 4.120 0.000 0.000 0.268 42 V C 1.773 177.815 176.094 -0.087 0.000 1.046 42 V CA -0.175 62.047 62.300 -0.129 0.000 0.970 42 V CB 1.499 33.175 31.823 -0.245 0.000 1.001 42 V HN -0.124 nan 8.190 nan 0.000 0.476 43 V N 4.350 124.241 119.914 -0.037 0.000 2.244 43 V HA -0.095 4.025 4.120 0.000 0.000 0.244 43 V C 0.811 176.900 176.094 -0.009 0.000 1.042 43 V CA 2.024 64.311 62.300 -0.021 0.000 1.006 43 V CB -0.496 31.324 31.823 -0.005 0.000 0.641 43 V HN 1.103 nan 8.190 nan 0.000 0.446 44 Q N -1.458 118.348 119.800 0.011 0.000 2.738 44 Q HA 0.568 4.908 4.340 0.000 0.000 0.301 44 Q C -1.100 174.935 176.000 0.057 0.000 0.901 44 Q CA -0.732 55.088 55.803 0.029 0.000 0.756 44 Q CB 2.239 30.992 28.738 0.025 0.000 1.463 44 Q HN 0.248 nan 8.270 nan 0.000 0.432 45 M N 1.783 121.425 119.600 0.071 0.000 2.324 45 M HA 0.538 5.018 4.480 0.000 0.000 0.288 45 M C -2.310 174.029 176.300 0.064 0.000 1.097 45 M CA -0.713 54.640 55.300 0.088 0.000 0.928 45 M CB 2.081 34.766 32.600 0.142 0.000 1.648 45 M HN 0.743 nan 8.290 nan 0.000 0.460 46 L N 5.905 127.160 121.223 0.054 0.000 2.325 46 L HA 0.594 4.935 4.340 0.000 0.000 0.281 46 L C -1.288 175.607 176.870 0.042 0.000 1.004 46 L CA -0.630 54.236 54.840 0.045 0.000 0.823 46 L CB 1.829 43.910 42.059 0.038 0.000 1.236 46 L HN 0.685 nan 8.230 nan 0.000 0.415 47 L N 2.858 124.110 121.223 0.047 0.000 2.334 47 L HA 0.662 5.002 4.340 0.000 0.000 0.276 47 L C -0.023 176.876 176.870 0.048 0.000 1.014 47 L CA -0.320 54.545 54.840 0.043 0.000 0.815 47 L CB 2.149 44.239 42.059 0.052 0.000 1.268 47 L HN 0.679 nan 8.230 nan 0.000 0.428 48 S N 1.472 117.191 115.700 0.032 0.000 2.569 48 S HA 0.944 5.414 4.470 0.000 0.000 0.280 48 S C -0.897 173.709 174.600 0.011 0.000 1.111 48 S CA -0.715 57.502 58.200 0.029 0.000 0.887 48 S CB 2.402 65.616 63.200 0.024 0.000 1.095 48 S HN 0.767 nan 8.310 nan 0.000 0.476 49 A N 1.520 124.341 122.820 0.001 0.000 2.498 49 A HA 0.855 5.175 4.320 0.000 0.000 0.298 49 A C 0.137 177.699 177.584 -0.036 0.000 1.075 49 A CA -0.731 51.289 52.037 -0.029 0.000 0.714 49 A CB 1.035 20.002 19.000 -0.056 0.000 1.299 49 A HN 1.356 nan 8.150 nan 0.000 0.407 50 T N 0.394 114.918 114.554 -0.049 0.000 2.898 50 T HA 0.385 4.735 4.350 0.000 0.000 0.301 50 T C -1.663 172.988 174.700 -0.083 0.000 1.049 50 T CA -1.012 61.060 62.100 -0.047 0.000 1.095 50 T CB 0.522 69.365 68.868 -0.041 0.000 0.976 50 T HN 0.446 nan 8.240 nan 0.000 0.539 51 P HA -0.041 nan 4.420 nan 0.000 0.240 51 P C 0.177 177.405 177.300 -0.120 0.000 1.186 51 P CA 0.687 63.764 63.100 -0.039 0.000 0.755 51 P CB -0.201 31.514 31.700 0.025 0.000 0.870 52 D N -1.434 118.853 120.400 -0.189 0.000 2.363 52 D HA 0.069 4.709 4.640 0.000 0.000 0.214 52 D C 0.392 176.451 176.300 -0.402 0.000 1.093 52 D CA -0.098 53.772 54.000 -0.217 0.000 0.837 52 D CB -0.409 40.338 40.800 -0.089 0.000 0.948 52 D HN 0.191 nan 8.370 nan 0.000 0.507 53 L N 0.820 121.710 121.223 -0.556 0.000 2.325 53 L HA 0.421 4.762 4.340 0.000 0.000 0.281 53 L C 0.232 176.697 176.870 -0.676 0.000 1.004 53 L CA -0.690 53.873 54.840 -0.461 0.000 0.823 53 L CB 1.622 43.538 42.059 -0.238 0.000 1.236 53 L HN 0.052 nan 8.230 nan 0.000 0.415 54 H N 1.678 120.691 119.070 -0.096 0.000 3.535 54 H HA 0.204 4.761 4.556 0.001 0.000 0.260 54 H C 1.619 176.859 175.328 -0.146 0.000 1.173 54 H CA 0.510 56.478 56.048 -0.133 0.000 1.168 54 H CB 0.785 30.489 29.762 -0.097 0.000 1.568 54 H HN 0.738 nan 8.280 nan 0.000 0.602 55 A N 1.413 124.215 122.820 -0.029 0.000 1.892 55 A HA 0.024 4.345 4.320 0.000 0.000 0.218 55 A C 1.240 178.784 177.584 -0.066 0.000 1.188 55 A CA 2.093 54.108 52.037 -0.037 0.000 0.631 55 A CB -0.167 18.812 19.000 -0.034 0.000 0.822 55 A HN 0.138 nan 8.150 nan 0.000 0.447 56 V N -3.199 116.649 119.914 -0.109 0.000 3.264 56 V HA 0.501 4.622 4.120 0.000 0.000 0.294 56 V C -1.852 174.154 176.094 -0.147 0.000 1.429 56 V CA -1.261 60.980 62.300 -0.099 0.000 1.053 56 V CB 1.699 33.517 31.823 -0.008 0.000 1.128 56 V HN 0.248 nan 8.190 nan 0.000 0.452 57 F N 4.791 124.745 119.950 0.007 0.000 2.471 57 F HA 0.403 4.930 4.527 0.000 0.000 0.365 57 F C -1.307 174.490 175.800 -0.005 0.000 1.095 57 F CA -1.323 56.680 58.000 0.005 0.000 1.174 57 F CB 1.196 40.202 39.000 0.009 0.000 1.105 57 F HN 0.400 nan 8.300 nan 0.000 0.535 58 P HA -0.247 nan 4.420 nan 0.000 0.218 58 P C 1.335 178.677 177.300 0.070 0.000 1.146 58 P CA 1.686 64.829 63.100 0.072 0.000 0.813 58 P CB 0.152 31.880 31.700 0.046 0.000 0.778 59 A N -0.197 122.688 122.820 0.108 0.000 2.070 59 A HA -0.216 4.104 4.320 0.000 0.000 0.220 59 A C 2.187 179.797 177.584 0.043 0.000 1.159 59 A CA 1.447 53.522 52.037 0.063 0.000 0.656 59 A CB -1.124 17.905 19.000 0.049 0.000 0.800 59 A HN 0.147 nan 8.150 nan 0.000 0.453 60 K N -0.211 120.229 120.400 0.067 0.000 2.360 60 K HA -0.084 4.237 4.320 0.000 0.000 0.201 60 K C 1.849 178.457 176.600 0.013 0.000 1.046 60 K CA 0.972 57.286 56.287 0.045 0.000 0.940 60 K CB -0.249 32.293 32.500 0.070 0.000 0.748 60 K HN 0.440 nan 8.250 nan 0.000 0.465 61 A N 0.198 123.018 122.820 -0.000 0.000 2.016 61 A HA -0.032 4.288 4.320 0.000 0.000 0.217 61 A C 1.992 179.539 177.584 -0.061 0.000 1.162 61 A CA 0.841 52.858 52.037 -0.033 0.000 0.662 61 A CB -0.164 18.810 19.000 -0.044 0.000 0.812 61 A HN 0.141 nan 8.150 nan 0.000 0.450 62 V N 0.394 120.279 119.914 -0.049 0.000 2.568 62 V HA -0.285 3.835 4.120 0.000 0.000 0.253 62 V C 2.476 178.553 176.094 -0.029 0.000 1.072 62 V CA 2.088 64.351 62.300 -0.061 0.000 1.084 62 V CB -0.975 30.863 31.823 0.024 0.000 0.676 62 V HN 0.552 nan 8.190 nan 0.000 0.469 63 R N 0.272 120.763 120.500 -0.016 0.000 2.120 63 R HA -0.152 4.188 4.340 0.000 0.000 0.234 63 R C 2.060 178.348 176.300 -0.020 0.000 1.123 63 R CA 1.463 57.558 56.100 -0.010 0.000 0.975 63 R CB -0.259 30.035 30.300 -0.009 0.000 0.866 63 R HN 0.621 nan 8.270 nan 0.000 0.446 64 E N 0.451 120.627 120.200 -0.041 0.000 2.482 64 E HA 0.018 4.368 4.350 0.000 0.000 0.196 64 E C 0.168 176.730 176.600 -0.063 0.000 1.047 64 E CA 0.089 56.461 56.400 -0.046 0.000 0.869 64 E CB 0.151 29.820 29.700 -0.051 0.000 0.836 64 E HN 0.262 nan 8.360 nan 0.000 0.520 65 L N 0.560 121.725 121.223 -0.097 0.000 2.456 65 L HA 0.157 4.497 4.340 0.000 0.000 0.257 65 L C 0.579 177.458 176.870 0.016 0.000 1.162 65 L CA -0.430 54.324 54.840 -0.144 0.000 0.808 65 L CB 1.049 42.842 42.059 -0.443 0.000 1.136 65 L HN -0.103 nan 8.230 nan 0.000 0.466 66 S N 0.324 116.075 115.700 0.084 0.000 2.410 66 S HA 0.497 4.967 4.470 0.000 0.000 0.304 66 S C 0.616 175.390 174.600 0.290 0.000 1.095 66 S CA 0.212 58.503 58.200 0.151 0.000 1.089 66 S CB 0.186 63.445 63.200 0.099 0.000 0.968 66 S HN 0.944 nan 8.310 nan 0.000 0.480 67 G N 4.333 113.256 108.800 0.206 0.000 2.132 67 G HA2 -0.217 3.743 3.960 0.000 0.000 0.234 67 G HA3 -0.217 3.743 3.960 0.000 0.000 0.234 67 G C 0.053 175.017 174.900 0.108 0.000 0.989 67 G CA 0.179 45.364 45.100 0.142 0.000 0.676 67 G HN 0.705 nan 8.290 nan 0.000 0.522 68 W N 0.992 122.268 121.300 -0.039 0.000 3.223 68 W HA 0.327 4.988 4.660 0.001 0.000 0.389 68 W C 2.222 178.688 176.519 -0.087 0.000 1.118 68 W CA 0.481 57.805 57.345 -0.035 0.000 1.902 68 W CB 0.035 29.481 29.460 -0.024 0.000 1.094 68 W HN 0.641 nan 8.180 nan 0.000 0.666 69 Q N -1.364 118.399 119.800 -0.061 0.000 2.297 69 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 69 Q C 0.789 176.589 176.000 -0.334 0.000 0.962 69 Q CA 1.395 57.048 55.803 -0.250 0.000 0.879 69 Q CB -0.670 27.817 28.738 -0.418 0.000 0.947 69 Q HN 0.436 nan 8.270 nan 0.000 0.462 70 Y N 0.385 120.683 120.300 -0.003 0.000 2.457 70 Y HA 0.253 4.804 4.550 0.001 0.000 0.263 70 Y C 0.317 176.190 175.900 -0.045 0.000 1.164 70 Y CA -0.800 57.282 58.100 -0.030 0.000 1.274 70 Y CB 1.139 39.569 38.460 -0.051 0.000 1.097 70 Y HN -0.113 nan 8.280 nan 0.000 0.523 71 V N 5.186 125.134 119.914 0.057 0.000 2.439 71 V HA 0.068 4.188 4.120 0.000 0.000 0.271 71 V C -1.897 174.235 176.094 0.063 0.000 1.040 71 V CA -1.894 60.419 62.300 0.021 0.000 1.002 71 V CB 0.159 31.978 31.823 -0.006 0.000 1.000 71 V HN 0.061 nan 8.190 nan 0.000 0.477 72 P HA 0.254 nan 4.420 nan 0.000 0.271 72 P C -0.864 176.465 177.300 0.048 0.000 1.226 72 P CA 0.109 63.233 63.100 0.040 0.000 0.765 72 P CB 1.216 32.932 31.700 0.027 0.000 0.835 73 V N 2.870 122.809 119.914 0.041 0.000 2.789 73 V HA 0.675 4.795 4.120 0.000 0.000 0.311 73 V C 0.299 176.400 176.094 0.011 0.000 1.073 73 V CA -0.298 62.029 62.300 0.044 0.000 0.921 73 V CB 2.104 33.964 31.823 0.063 0.000 1.009 73 V HN 0.744 nan 8.190 nan 0.000 0.426 77 Q N 1.456 121.288 119.800 0.054 0.000 2.271 77 Q HA 0.408 4.748 4.340 0.000 0.000 0.258 77 Q C -1.009 175.007 176.000 0.027 0.000 0.936 77 Q CA -0.339 55.486 55.803 0.037 0.000 0.909 77 Q CB 1.905 30.668 28.738 0.041 0.000 1.253 77 Q HN 0.695 nan 8.270 nan 0.000 0.440 78 E N 3.509 123.719 120.200 0.016 0.000 2.373 78 E HA 0.087 4.437 4.350 0.000 0.000 0.263 78 E C -0.422 176.186 176.600 0.013 0.000 1.073 78 E CA -0.408 56.000 56.400 0.014 0.000 0.894 78 E CB 0.861 30.566 29.700 0.008 0.000 1.008 78 E HN 0.676 nan 8.360 nan 0.000 0.420 79 M N 3.363 122.971 119.600 0.013 0.000 2.260 79 M HA -0.050 4.430 4.480 0.000 0.000 0.348 79 M C -0.547 175.759 176.300 0.009 0.000 1.342 79 M CA 0.271 55.578 55.300 0.012 0.000 1.040 79 M CB 0.424 33.030 32.600 0.011 0.000 1.810 79 M HN 0.443 nan 8.290 nan 0.000 0.453 80 D N 4.835 125.241 120.400 0.010 0.000 2.352 80 D HA 0.306 4.946 4.640 0.000 0.000 0.245 80 D C -1.350 174.954 176.300 0.006 0.000 1.224 80 D CA -0.117 53.888 54.000 0.008 0.000 0.879 80 D CB 0.517 41.324 40.800 0.011 0.000 1.057 80 D HN 0.335 nan 8.370 nan 0.000 0.491 81 V N 4.356 124.272 119.914 0.004 0.000 2.378 81 V HA 0.259 4.379 4.120 0.000 0.000 0.288 81 V C 0.477 176.573 176.094 0.002 0.000 1.016 81 V CA -0.925 61.377 62.300 0.003 0.000 0.840 81 V CB 1.414 33.238 31.823 0.003 0.000 0.994 81 V HN 0.721 nan 8.190 nan 0.000 0.431 82 T N 1.582 116.137 114.554 0.002 0.000 2.822 82 T HA 0.376 4.726 4.350 0.000 0.000 0.288 82 T C 1.283 175.983 174.700 -0.000 0.000 0.991 82 T CA 0.599 62.699 62.100 0.001 0.000 1.176 82 T CB 0.555 69.424 68.868 0.001 0.000 0.951 82 T HN 1.849 nan 8.240 nan 0.000 0.526 83 G N 2.257 111.056 108.800 -0.001 0.000 2.176 83 G HA2 -0.085 3.875 3.960 0.000 0.000 0.253 83 G HA3 -0.085 3.875 3.960 0.000 0.000 0.253 83 G C 0.469 175.367 174.900 -0.003 0.000 0.979 83 G CA -0.046 45.053 45.100 -0.002 0.000 0.641 83 G HN 1.324 nan 8.290 nan 0.000 0.530 84 G N -0.745 108.054 108.800 -0.002 0.000 2.580 84 G HA2 0.606 4.567 3.960 0.000 0.000 0.278 84 G HA3 0.606 4.567 3.960 0.000 0.000 0.278 84 G C 0.232 175.132 174.900 -0.001 0.000 1.212 84 G CA -0.280 44.820 45.100 -0.001 0.000 0.939 84 G HN 1.006 nan 8.290 nan 0.000 0.513 85 L N 0.660 121.885 121.223 0.002 0.000 2.584 85 L HA 0.168 4.508 4.340 0.000 0.000 0.272 85 L C 0.544 177.412 176.870 -0.003 0.000 1.195 85 L CA 0.088 54.930 54.840 0.003 0.000 0.920 85 L CB 0.038 42.105 42.059 0.012 0.000 1.173 85 L HN 0.249 nan 8.230 nan 0.000 0.489 86 K N 4.813 125.209 120.400 -0.007 0.000 2.098 86 K HA 0.199 4.519 4.320 0.000 0.000 0.244 86 K C 0.103 176.691 176.600 -0.021 0.000 1.014 86 K CA -0.632 55.646 56.287 -0.015 0.000 0.917 86 K CB 0.501 32.992 32.500 -0.015 0.000 1.072 86 K HN 0.469 nan 8.250 nan 0.000 0.477 87 K N 0.015 120.394 120.400 -0.036 0.000 3.311 87 K HA -0.183 4.137 4.320 0.000 0.000 0.270 87 K C -0.259 176.320 176.600 -0.035 0.000 0.927 87 K CA 0.485 56.745 56.287 -0.046 0.000 0.706 87 K CB -1.064 31.412 32.500 -0.039 0.000 1.418 87 K HN 0.489 nan 8.250 nan 0.000 0.459 88 S N 0.748 116.429 115.700 -0.031 0.000 2.503 88 S HA 0.660 5.130 4.470 0.000 0.000 0.301 88 S C -0.362 174.224 174.600 -0.023 0.000 1.087 88 S CA -1.003 57.186 58.200 -0.018 0.000 1.042 88 S CB 0.853 64.053 63.200 -0.001 0.000 1.043 88 S HN 0.257 nan 8.310 nan 0.000 0.489 89 I N 4.268 124.825 120.570 -0.020 0.000 2.406 89 I HA 0.501 4.671 4.170 0.000 0.000 0.290 89 I C -0.064 176.041 176.117 -0.020 0.000 0.999 89 I CA -0.562 60.725 61.300 -0.021 0.000 1.124 89 I CB 1.534 39.518 38.000 -0.026 0.000 1.289 89 I HN 0.658 nan 8.210 nan 0.000 0.441 90 K N 4.381 124.772 120.400 -0.015 0.000 2.395 90 K HA 0.841 5.161 4.320 0.000 0.000 0.247 90 K C -1.233 175.355 176.600 -0.020 0.000 0.973 90 K CA -0.827 55.446 56.287 -0.023 0.000 0.828 90 K CB 3.202 35.698 32.500 -0.007 0.000 1.272 90 K HN 0.247 nan 8.250 nan 0.000 0.439 91 V N 1.761 121.654 119.914 -0.035 0.000 2.735 91 V HA 0.463 4.583 4.120 0.000 0.000 0.310 91 V C -1.109 174.984 176.094 -0.002 0.000 1.061 91 V CA -0.862 61.428 62.300 -0.015 0.000 0.913 91 V CB 1.729 33.535 31.823 -0.029 0.000 1.005 91 V HN 0.739 nan 8.190 nan 0.000 0.428 92 M N 5.531 125.145 119.600 0.023 0.000 1.980 92 M HA 0.531 5.012 4.480 0.000 0.000 0.282 92 M C -1.092 175.240 176.300 0.053 0.000 0.878 92 M CA -0.211 55.110 55.300 0.036 0.000 0.900 92 M CB 1.175 33.794 32.600 0.032 0.000 1.577 92 M HN 0.727 nan 8.290 nan 0.000 0.396 93 M N 3.423 123.063 119.600 0.066 0.000 2.113 93 M HA 0.448 4.929 4.480 0.000 0.000 0.352 93 M C -0.940 175.405 176.300 0.075 0.000 1.170 93 M CA 0.068 55.420 55.300 0.087 0.000 1.053 93 M CB 0.901 33.568 32.600 0.112 0.000 1.601 93 M HN 0.678 nan 8.290 nan 0.000 0.459 94 T N 5.363 119.954 114.554 0.062 0.000 2.744 94 T HA 0.543 4.893 4.350 0.000 0.000 0.291 94 T C -0.385 174.335 174.700 0.034 0.000 0.957 94 T CA -0.676 61.451 62.100 0.045 0.000 1.002 94 T CB 0.614 69.503 68.868 0.034 0.000 0.919 94 T HN 0.601 nan 8.240 nan 0.000 0.468 95 V N 1.552 121.485 119.914 0.031 0.000 3.040 95 V HA 0.651 4.771 4.120 0.000 0.000 0.312 95 V C -0.761 175.340 176.094 0.010 0.000 1.115 95 V CA -1.341 60.969 62.300 0.016 0.000 0.998 95 V CB 2.115 33.954 31.823 0.027 0.000 1.042 95 V HN 0.806 nan 8.190 nan 0.000 0.433 96 Q N 1.313 121.112 119.800 -0.001 0.000 2.256 96 Q HA 0.663 5.003 4.340 0.000 0.000 0.254 96 Q C -0.589 175.414 176.000 0.006 0.000 0.916 96 Q CA 0.038 55.841 55.803 -0.000 0.000 0.932 96 Q CB 1.428 30.160 28.738 -0.010 0.000 1.207 96 Q HN 1.153 nan 8.270 nan 0.000 0.426 97 T N 1.644 116.204 114.554 0.010 0.000 2.830 97 T HA 0.180 4.530 4.350 0.000 0.000 0.322 97 T C -0.822 173.886 174.700 0.014 0.000 1.501 97 T CA -0.601 61.508 62.100 0.015 0.000 1.036 97 T CB 1.186 70.065 68.868 0.019 0.000 1.379 97 T HN 0.711 nan 8.240 nan 0.000 0.493 98 D N 0.951 121.361 120.400 0.015 0.000 2.366 98 D HA 0.125 4.765 4.640 0.000 0.000 0.205 98 D C 0.825 177.135 176.300 0.016 0.000 1.022 98 D CA 0.386 54.395 54.000 0.014 0.000 0.868 98 D CB 0.340 41.147 40.800 0.012 0.000 0.953 98 D HN 0.320 nan 8.370 nan 0.000 0.514 99 V N 4.513 124.439 119.914 0.020 0.000 2.509 99 V HA 0.012 4.133 4.120 0.000 0.000 0.297 99 V C -1.883 174.221 176.094 0.017 0.000 1.014 99 V CA -0.845 61.466 62.300 0.019 0.000 1.127 99 V CB 0.030 31.864 31.823 0.019 0.000 0.925 99 V HN -0.005 nan 8.190 nan 0.000 0.480 100 P HA -0.020 nan 4.420 nan 0.000 0.266 100 P C 0.715 178.031 177.300 0.027 0.000 1.193 100 P CA 0.104 63.217 63.100 0.022 0.000 0.770 100 P CB 0.531 32.244 31.700 0.021 0.000 0.836 101 Q N 2.193 122.015 119.800 0.037 0.000 2.173 101 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 101 Q C 1.179 177.222 176.000 0.072 0.000 0.989 101 Q CA 2.114 57.952 55.803 0.059 0.000 0.872 101 Q CB -0.183 28.591 28.738 0.059 0.000 0.909 101 Q HN 0.542 nan 8.270 nan 0.000 0.420 102 D N -1.093 119.338 120.400 0.053 0.000 2.363 102 D HA -0.149 4.491 4.640 0.000 0.000 0.220 102 D C 0.893 177.218 176.300 0.041 0.000 0.994 102 D CA 0.595 54.627 54.000 0.054 0.000 0.890 102 D CB 0.013 40.837 40.800 0.040 0.000 0.906 102 D HN 0.446 nan 8.370 nan 0.000 0.530 103 Q N -0.240 119.575 119.800 0.024 0.000 2.217 103 Q HA 0.180 4.520 4.340 0.000 0.000 0.217 103 Q C 0.254 176.234 176.000 -0.033 0.000 0.844 103 Q CA -0.444 55.362 55.803 0.006 0.000 0.957 103 Q CB 1.235 29.979 28.738 0.011 0.000 1.127 103 Q HN 0.190 nan 8.270 nan 0.000 0.503 104 I N 2.318 122.849 120.570 -0.064 0.000 2.648 104 I HA -0.003 4.167 4.170 0.000 0.000 0.284 104 I C 0.353 176.284 176.117 -0.309 0.000 1.153 104 I CA 0.330 61.514 61.300 -0.193 0.000 1.426 104 I CB 0.378 38.227 38.000 -0.252 0.000 1.381 104 I HN 0.039 nan 8.210 nan 0.000 0.571 105 R N 6.402 126.734 120.500 -0.281 0.000 2.287 105 R HA 0.265 4.605 4.340 0.000 0.000 0.327 105 R C -0.167 175.975 176.300 -0.263 0.000 1.109 105 R CA -0.536 55.441 56.100 -0.206 0.000 1.013 105 R CB 0.030 30.255 30.300 -0.124 0.000 1.126 105 R HN 0.451 nan 8.270 nan 0.000 0.503 106 H N 1.189 120.281 119.070 0.036 0.000 2.582 106 H HA 0.244 4.800 4.556 0.000 0.000 0.345 106 H C 0.052 175.362 175.328 -0.030 0.000 1.104 106 H CA -0.416 55.633 56.048 0.003 0.000 1.390 106 H CB 1.659 31.491 29.762 0.116 0.000 1.461 106 H HN 0.096 nan 8.280 nan 0.000 0.551 107 V N 4.786 124.627 119.914 -0.122 0.000 2.384 107 V HA 0.169 4.290 4.120 0.000 0.000 0.287 107 V C -0.870 174.984 176.094 -0.400 0.000 1.020 107 V CA -0.683 61.529 62.300 -0.147 0.000 0.850 107 V CB 0.560 32.318 31.823 -0.107 0.000 0.987 107 V HN 0.585 nan 8.190 nan 0.000 0.436 108 Y N 5.373 125.687 120.300 0.023 0.000 2.326 108 Y HA 0.714 5.264 4.550 -0.001 0.000 0.331 108 Y C -0.073 175.828 175.900 0.002 0.000 0.962 108 Y CA -0.539 57.568 58.100 0.012 0.000 1.167 108 Y CB 1.512 39.980 38.460 0.013 0.000 1.148 108 Y HN 0.443 nan 8.280 nan 0.000 0.463 109 L N 2.162 123.435 121.223 0.084 0.000 2.279 109 L HA 0.572 4.912 4.340 0.000 0.000 0.262 109 L C -0.067 176.829 176.870 0.043 0.000 1.019 109 L CA -1.118 53.750 54.840 0.047 0.000 0.823 109 L CB 1.463 43.525 42.059 0.005 0.000 1.358 109 L HN 0.583 nan 8.230 nan 0.000 0.432 110 E N 0.230 120.446 120.200 0.026 0.000 3.365 110 E HA -0.297 4.053 4.350 0.000 0.000 0.286 110 E C 0.634 177.249 176.600 0.025 0.000 1.466 110 E CA 1.289 57.699 56.400 0.018 0.000 1.995 110 E CB -0.608 29.097 29.700 0.008 0.000 1.981 110 E HN 0.636 nan 8.360 nan 0.000 0.495 111 K N 0.831 121.243 120.400 0.019 0.000 2.515 111 K HA 0.101 4.421 4.320 0.000 0.000 0.196 111 K C 1.616 178.235 176.600 0.032 0.000 1.038 111 K CA 0.788 57.087 56.287 0.018 0.000 0.967 111 K CB -0.072 32.433 32.500 0.009 0.000 0.780 111 K HN 0.425 nan 8.250 nan 0.000 0.483 112 A N 0.976 123.830 122.820 0.056 0.000 2.238 112 A HA -0.013 4.307 4.320 0.000 0.000 0.208 112 A C 1.977 179.639 177.584 0.129 0.000 1.177 112 A CA 0.365 52.463 52.037 0.101 0.000 0.804 112 A CB -0.488 18.592 19.000 0.133 0.000 0.823 112 A HN 0.181 nan 8.150 nan 0.000 0.482 113 V N -1.406 118.555 119.914 0.079 0.000 2.759 113 V HA -0.164 3.956 4.120 0.000 0.000 0.256 113 V C 2.165 178.244 176.094 -0.025 0.000 1.080 113 V CA 1.710 64.041 62.300 0.052 0.000 1.101 113 V CB -1.693 30.151 31.823 0.035 0.000 0.698 113 V HN 0.588 nan 8.190 nan 0.000 0.477 114 V N -1.641 118.262 119.914 -0.019 0.000 3.078 114 V HA -0.038 4.082 4.120 0.000 0.000 0.265 114 V C 2.069 178.109 176.094 -0.091 0.000 1.122 114 V CA 1.785 64.058 62.300 -0.044 0.000 1.141 114 V CB -1.016 30.793 31.823 -0.023 0.000 0.735 114 V HN 0.525 nan 8.190 nan 0.000 0.498 115 L N -0.206 120.936 121.223 -0.136 0.000 2.416 115 L HA 0.276 4.616 4.340 0.000 0.000 0.216 115 L C 2.211 178.759 176.870 -0.538 0.000 1.098 115 L CA 0.516 55.207 54.840 -0.248 0.000 0.840 115 L CB -0.793 41.190 42.059 -0.128 0.000 0.981 115 L HN 0.486 nan 8.230 nan 0.000 0.462 116 R N 0.000 120.134 120.500 -0.610 0.000 2.786 116 R HA 0.000 4.340 4.340 0.000 0.000 0.208 116 R CA 0.000 55.745 56.100 -0.592 0.000 0.921 116 R CB 0.000 30.115 30.300 -0.308 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535