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 3ety_1_A DATA FIRST_RESID 4 DATA SEQUENCE AASLVGELQA ADAEYQNLAN QEEARFNEER AQADAARQAL AQNEQVYNEL DATA SEQUENCE SQRAQRLQAE ANTRFYKSQY QELASKYEDA LKKLEAEMEQ QKAVISDFEK DATA SEQUENCE IQAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.001 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 5 A N 0.646 123.465 122.820 -0.002 0.000 2.589 5 A HA 0.518 4.838 4.320 0.000 0.000 0.283 5 A C 1.128 178.710 177.584 -0.003 0.000 1.187 5 A CA 1.117 53.152 52.037 -0.002 0.000 0.957 5 A CB -0.531 18.468 19.000 -0.003 0.000 1.175 5 A HN 1.277 nan 8.150 nan 0.000 0.532 6 S N 0.568 116.267 115.700 -0.002 0.000 2.767 6 S HA 0.141 4.612 4.470 0.000 0.000 0.253 6 S C 1.065 175.664 174.600 -0.002 0.000 1.082 6 S CA 0.046 58.245 58.200 -0.002 0.000 1.148 6 S CB -1.257 61.942 63.200 -0.001 0.000 0.808 6 S HN 0.793 nan 8.310 nan 0.000 0.466 7 L N -1.630 119.591 121.223 -0.003 0.000 2.711 7 L HA 0.206 4.546 4.340 0.000 0.000 0.242 7 L C 1.165 178.033 176.870 -0.004 0.000 1.153 7 L CA 0.104 54.943 54.840 -0.003 0.000 0.898 7 L CB -0.624 41.432 42.059 -0.004 0.000 1.044 7 L HN 0.227 nan 8.230 nan 0.000 0.437 8 V N 0.831 120.742 119.914 -0.004 0.000 2.667 8 V HA -0.072 4.048 4.120 0.000 0.000 0.252 8 V C 2.765 178.857 176.094 -0.003 0.000 1.065 8 V CA 1.654 63.951 62.300 -0.005 0.000 1.083 8 V CB -0.930 30.890 31.823 -0.004 0.000 0.692 8 V HN 0.653 nan 8.190 nan 0.000 0.468 9 G N -0.281 108.518 108.800 -0.001 0.000 2.414 9 G HA2 -0.252 3.709 3.960 0.000 0.000 0.215 9 G HA3 -0.252 3.709 3.960 0.000 0.000 0.215 9 G C 1.498 176.400 174.900 0.002 0.000 1.188 9 G CA 0.810 45.911 45.100 0.001 0.000 0.783 9 G HN 0.532 nan 8.290 nan 0.000 0.537 10 E N -0.038 120.162 120.200 0.001 0.000 2.130 10 E HA -0.111 4.239 4.350 0.000 0.000 0.196 10 E C 2.463 179.063 176.600 0.001 0.000 0.998 10 E CA 0.770 57.172 56.400 0.003 0.000 0.806 10 E CB -0.174 29.527 29.700 0.001 0.000 0.738 10 E HN 0.461 nan 8.360 nan 0.000 0.459 11 L N 0.286 121.506 121.223 -0.004 0.000 2.131 11 L HA -0.120 4.220 4.340 0.000 0.000 0.206 11 L C 2.594 179.459 176.870 -0.008 0.000 1.087 11 L CA 0.605 55.438 54.840 -0.010 0.000 0.767 11 L CB -0.139 41.910 42.059 -0.017 0.000 0.917 11 L HN 0.116 nan 8.230 nan 0.000 0.441 12 Q N -0.450 119.348 119.800 -0.003 0.000 2.435 12 Q HA 0.018 4.359 4.340 0.000 0.000 0.207 12 Q C 2.084 178.091 176.000 0.011 0.000 0.956 12 Q CA 1.081 56.885 55.803 0.001 0.000 0.917 12 Q CB 0.116 28.855 28.738 0.002 0.000 0.997 12 Q HN 0.478 nan 8.270 nan 0.000 0.497 13 A N 0.262 123.089 122.820 0.012 0.000 1.878 13 A HA 0.100 4.420 4.320 0.000 0.000 0.213 13 A C 2.232 179.834 177.584 0.030 0.000 1.192 13 A CA 1.276 53.324 52.037 0.019 0.000 0.619 13 A CB -0.569 18.440 19.000 0.015 0.000 0.837 13 A HN 0.306 nan 8.150 nan 0.000 0.446 14 A N 0.312 123.148 122.820 0.027 0.000 1.940 14 A HA -0.209 4.112 4.320 0.000 0.000 0.219 14 A C 1.698 179.323 177.584 0.069 0.000 1.176 14 A CA 2.060 54.122 52.037 0.042 0.000 0.631 14 A CB -0.615 18.398 19.000 0.022 0.000 0.814 14 A HN 0.450 nan 8.150 nan 0.000 0.446 15 D N -0.004 120.420 120.400 0.040 0.000 2.117 15 D HA -0.020 4.620 4.640 0.000 0.000 0.198 15 D C 2.270 178.635 176.300 0.109 0.000 0.982 15 D CA 1.485 55.517 54.000 0.052 0.000 0.828 15 D CB -0.460 40.344 40.800 0.006 0.000 0.967 15 D HN 0.420 nan 8.370 nan 0.000 0.464 16 A N 1.029 123.892 122.820 0.072 0.000 1.858 16 A HA -0.226 4.095 4.320 0.000 0.000 0.216 16 A C 2.099 179.728 177.584 0.076 0.000 1.190 16 A CA 1.689 53.765 52.037 0.064 0.000 0.617 16 A CB -0.670 18.354 19.000 0.040 0.000 0.827 16 A HN 0.193 nan 8.150 nan 0.000 0.443 17 E N -1.652 118.593 120.200 0.075 0.000 2.070 17 E HA -0.255 4.095 4.350 0.000 0.000 0.197 17 E C 1.876 178.527 176.600 0.086 0.000 1.004 17 E CA 1.651 58.091 56.400 0.066 0.000 0.805 17 E CB -0.368 29.370 29.700 0.063 0.000 0.744 17 E HN 0.769 nan 8.360 nan 0.000 0.451 18 Y N 1.579 121.881 120.300 0.002 0.000 2.256 18 Y HA -0.280 4.270 4.550 0.001 0.000 0.288 18 Y C 2.146 178.047 175.900 0.002 0.000 1.155 18 Y CA 1.467 59.567 58.100 0.001 0.000 1.203 18 Y CB 0.153 38.613 38.460 -0.000 0.000 0.980 18 Y HN 0.015 nan 8.280 nan 0.000 0.530 19 Q N 0.251 120.122 119.800 0.119 0.000 2.062 19 Q HA -0.137 4.203 4.340 0.000 0.000 0.196 19 Q C 1.889 177.863 176.000 -0.043 0.000 0.967 19 Q CA 1.396 57.219 55.803 0.033 0.000 0.832 19 Q CB -0.692 28.092 28.738 0.077 0.000 0.899 19 Q HN 0.584 nan 8.270 nan 0.000 0.442 20 N N 1.166 119.856 118.700 -0.016 0.000 2.069 20 N HA -0.154 4.586 4.740 0.000 0.000 0.191 20 N C 1.943 177.420 175.510 -0.055 0.000 1.031 20 N CA 0.784 53.820 53.050 -0.024 0.000 0.852 20 N CB -0.473 38.011 38.487 -0.005 0.000 1.018 20 N HN 0.115 nan 8.380 nan 0.000 0.423 21 L N 1.354 122.528 121.223 -0.082 0.000 2.012 21 L HA -0.111 4.229 4.340 0.000 0.000 0.210 21 L C 2.261 179.043 176.870 -0.147 0.000 1.073 21 L CA 1.730 56.507 54.840 -0.105 0.000 0.748 21 L CB -1.008 40.978 42.059 -0.122 0.000 0.891 21 L HN 0.173 nan 8.230 nan 0.000 0.431 22 A N -0.468 122.204 122.820 -0.247 0.000 1.865 22 A HA -0.254 4.066 4.320 0.000 0.000 0.217 22 A C 2.114 179.629 177.584 -0.116 0.000 1.191 22 A CA 2.022 53.918 52.037 -0.235 0.000 0.623 22 A CB -0.904 17.904 19.000 -0.320 0.000 0.826 22 A HN 0.607 nan 8.150 nan 0.000 0.444 23 N N -0.133 118.516 118.700 -0.085 0.000 2.043 23 N HA -0.185 4.555 4.740 0.000 0.000 0.193 23 N C 1.929 177.427 175.510 -0.021 0.000 1.037 23 N CA 1.789 54.816 53.050 -0.038 0.000 0.851 23 N CB -0.600 37.874 38.487 -0.023 0.000 1.027 23 N HN 0.677 nan 8.380 nan 0.000 0.422 24 Q N 0.241 120.025 119.800 -0.026 0.000 2.061 24 Q HA -0.199 4.142 4.340 0.000 0.000 0.204 24 Q C 1.842 177.844 176.000 0.004 0.000 0.984 24 Q CA 1.507 57.305 55.803 -0.009 0.000 0.846 24 Q CB -0.145 28.584 28.738 -0.014 0.000 0.902 24 Q HN 0.335 nan 8.270 nan 0.000 0.421 25 E N 0.730 120.922 120.200 -0.014 0.000 2.118 25 E HA -0.212 4.139 4.350 0.000 0.000 0.195 25 E C 1.672 178.303 176.600 0.051 0.000 0.992 25 E CA 1.211 57.615 56.400 0.007 0.000 0.804 25 E CB 0.088 29.767 29.700 -0.034 0.000 0.741 25 E HN 0.220 nan 8.360 nan 0.000 0.458 26 E N -0.057 120.162 120.200 0.033 0.000 2.046 26 E HA -0.054 4.297 4.350 0.000 0.000 0.190 26 E C 2.041 178.716 176.600 0.126 0.000 0.982 26 E CA 1.090 57.535 56.400 0.076 0.000 0.800 26 E CB -0.590 29.127 29.700 0.028 0.000 0.756 26 E HN 0.362 nan 8.360 nan 0.000 0.449 27 A N 1.592 124.456 122.820 0.073 0.000 2.032 27 A HA -0.231 4.089 4.320 0.000 0.000 0.221 27 A C 2.162 179.790 177.584 0.073 0.000 1.165 27 A CA 1.997 54.072 52.037 0.062 0.000 0.645 27 A CB -0.374 18.646 19.000 0.033 0.000 0.807 27 A HN 0.041 nan 8.150 nan 0.000 0.453 28 R N -1.090 119.464 120.500 0.090 0.000 2.093 28 R HA 0.010 4.350 4.340 0.000 0.000 0.224 28 R C 1.687 178.069 176.300 0.137 0.000 1.101 28 R CA 1.621 57.775 56.100 0.089 0.000 0.979 28 R CB -1.034 29.315 30.300 0.082 0.000 0.877 28 R HN 0.471 nan 8.270 nan 0.000 0.441 29 F N 1.221 121.209 119.950 0.062 0.000 2.113 29 F HA -0.103 4.425 4.527 0.002 0.000 0.297 29 F C 1.529 177.410 175.800 0.136 0.000 1.103 29 F CA 1.724 59.799 58.000 0.125 0.000 1.248 29 F CB -0.324 38.733 39.000 0.094 0.000 0.999 29 F HN 0.080 nan 8.300 nan 0.000 0.475 30 N N 0.657 119.513 118.700 0.261 0.000 2.104 30 N HA -0.218 4.522 4.740 0.000 0.000 0.190 30 N C 1.957 177.436 175.510 -0.051 0.000 1.024 30 N CA 1.476 54.593 53.050 0.111 0.000 0.853 30 N CB -0.788 37.774 38.487 0.125 0.000 1.008 30 N HN 0.449 nan 8.380 nan 0.000 0.424 31 E N 1.244 121.427 120.200 -0.028 0.000 2.051 31 E HA -0.167 4.183 4.350 0.000 0.000 0.192 31 E C 1.145 177.660 176.600 -0.140 0.000 0.991 31 E CA 0.955 57.315 56.400 -0.066 0.000 0.799 31 E CB 0.120 29.805 29.700 -0.025 0.000 0.748 31 E HN 0.248 nan 8.360 nan 0.000 0.449 32 E N 0.480 120.599 120.200 -0.135 0.000 2.204 32 E HA -0.170 4.181 4.350 0.000 0.000 0.195 32 E C 2.118 178.367 176.600 -0.584 0.000 0.990 32 E CA 0.527 56.814 56.400 -0.188 0.000 0.821 32 E CB -0.263 29.440 29.700 0.004 0.000 0.750 32 E HN 0.248 nan 8.360 nan 0.000 0.477 33 R N 0.387 120.449 120.500 -0.732 0.000 2.062 33 R HA 0.016 4.357 4.340 0.000 0.000 0.226 33 R C 2.239 178.140 176.300 -0.665 0.000 1.125 33 R CA 1.020 56.390 56.100 -1.216 0.000 0.966 33 R CB -0.120 29.788 30.300 -0.652 0.000 0.861 33 R HN 0.106 nan 8.270 nan 0.000 0.433 34 A N 1.196 123.798 122.820 -0.363 0.000 1.917 34 A HA -0.247 4.073 4.320 0.000 0.000 0.219 34 A C 2.044 179.489 177.584 -0.232 0.000 1.182 34 A CA 1.588 53.489 52.037 -0.227 0.000 0.633 34 A CB -0.511 18.406 19.000 -0.138 0.000 0.819 34 A HN 0.485 nan 8.150 nan 0.000 0.448 35 Q N -1.076 118.571 119.800 -0.256 0.000 2.123 35 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 35 Q C 2.480 178.341 176.000 -0.233 0.000 0.966 35 Q CA 1.095 56.779 55.803 -0.200 0.000 0.845 35 Q CB -0.336 28.307 28.738 -0.159 0.000 0.907 35 Q HN 0.701 nan 8.270 nan 0.000 0.439 36 A N 1.800 124.388 122.820 -0.388 0.000 1.902 36 A HA -0.213 4.107 4.320 0.000 0.000 0.217 36 A C 1.640 179.076 177.584 -0.246 0.000 1.181 36 A CA 1.754 53.574 52.037 -0.360 0.000 0.623 36 A CB -0.392 18.192 19.000 -0.694 0.000 0.818 36 A HN 0.231 nan 8.150 nan 0.000 0.443 37 D N 0.037 120.277 120.400 -0.267 0.000 2.178 37 D HA -0.019 4.622 4.640 0.000 0.000 0.202 37 D C 2.147 178.379 176.300 -0.113 0.000 0.974 37 D CA 1.337 55.242 54.000 -0.158 0.000 0.841 37 D CB -0.316 40.398 40.800 -0.143 0.000 0.953 37 D HN 0.451 nan 8.370 nan 0.000 0.478 38 A N 1.113 123.860 122.820 -0.120 0.000 1.897 38 A HA 0.048 4.368 4.320 0.000 0.000 0.215 38 A C 2.319 179.861 177.584 -0.071 0.000 1.181 38 A CA 1.765 53.752 52.037 -0.085 0.000 0.620 38 A CB -0.562 18.388 19.000 -0.083 0.000 0.821 38 A HN 0.217 nan 8.150 nan 0.000 0.443 39 A N -0.549 122.222 122.820 -0.082 0.000 1.969 39 A HA -0.122 4.198 4.320 0.000 0.000 0.218 39 A C 2.204 179.756 177.584 -0.053 0.000 1.169 39 A CA 1.573 53.572 52.037 -0.064 0.000 0.635 39 A CB -0.430 18.530 19.000 -0.066 0.000 0.810 39 A HN 0.515 nan 8.150 nan 0.000 0.445 40 R N -1.262 119.203 120.500 -0.058 0.000 2.092 40 R HA -0.134 4.206 4.340 0.000 0.000 0.231 40 R C 2.362 178.640 176.300 -0.036 0.000 1.119 40 R CA 1.602 57.677 56.100 -0.042 0.000 0.970 40 R CB -0.137 30.139 30.300 -0.040 0.000 0.864 40 R HN 0.556 nan 8.270 nan 0.000 0.440 41 Q N -0.215 119.562 119.800 -0.039 0.000 1.994 41 Q HA -0.000 4.340 4.340 0.000 0.000 0.198 41 Q C 1.912 177.896 176.000 -0.027 0.000 0.976 41 Q CA 2.050 57.834 55.803 -0.031 0.000 0.828 41 Q CB -0.270 28.448 28.738 -0.033 0.000 0.894 41 Q HN 0.373 nan 8.270 nan 0.000 0.432 42 A N 0.154 122.955 122.820 -0.030 0.000 1.948 42 A HA -0.198 4.123 4.320 0.000 0.000 0.220 42 A C 1.999 179.568 177.584 -0.025 0.000 1.177 42 A CA 1.639 53.661 52.037 -0.026 0.000 0.636 42 A CB -0.840 18.143 19.000 -0.029 0.000 0.815 42 A HN 0.440 nan 8.150 nan 0.000 0.449 43 L N -0.433 120.770 121.223 -0.032 0.000 2.027 43 L HA 0.007 4.347 4.340 0.000 0.000 0.206 43 L C 2.687 179.539 176.870 -0.030 0.000 1.074 43 L CA 2.180 56.998 54.840 -0.037 0.000 0.745 43 L CB -0.888 41.146 42.059 -0.041 0.000 0.898 43 L HN 0.329 nan 8.230 nan 0.000 0.433 44 A N -0.959 121.847 122.820 -0.023 0.000 1.883 44 A HA -0.306 4.014 4.320 0.000 0.000 0.217 44 A C 2.226 179.806 177.584 -0.006 0.000 1.186 44 A CA 2.126 54.154 52.037 -0.014 0.000 0.624 44 A CB -0.713 18.280 19.000 -0.012 0.000 0.822 44 A HN 0.649 nan 8.150 nan 0.000 0.444 45 Q N -0.385 119.411 119.800 -0.007 0.000 1.993 45 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 45 Q C 2.098 178.104 176.000 0.010 0.000 0.984 45 Q CA 1.878 57.682 55.803 0.001 0.000 0.837 45 Q CB -0.290 28.447 28.738 -0.002 0.000 0.902 45 Q HN 0.801 nan 8.270 nan 0.000 0.423 46 N N 0.135 118.838 118.700 0.004 0.000 2.061 46 N HA -0.225 4.515 4.740 0.000 0.000 0.193 46 N C 1.624 177.153 175.510 0.032 0.000 1.030 46 N CA 1.215 54.274 53.050 0.014 0.000 0.856 46 N CB -0.082 38.398 38.487 -0.012 0.000 1.023 46 N HN 0.285 nan 8.380 nan 0.000 0.424 47 E N 0.834 121.034 120.200 0.001 0.000 2.118 47 E HA -0.243 4.108 4.350 0.000 0.000 0.195 47 E C 2.018 178.674 176.600 0.093 0.000 0.992 47 E CA 1.086 57.497 56.400 0.018 0.000 0.804 47 E CB -0.002 29.691 29.700 -0.013 0.000 0.741 47 E HN 0.423 nan 8.360 nan 0.000 0.458 48 Q N 0.156 119.990 119.800 0.056 0.000 1.967 48 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 48 Q C 2.401 178.436 176.000 0.059 0.000 0.985 48 Q CA 1.520 57.352 55.803 0.049 0.000 0.839 48 Q CB -0.190 28.562 28.738 0.024 0.000 0.906 48 Q HN 0.108 nan 8.270 nan 0.000 0.423 49 V N 0.406 120.352 119.914 0.054 0.000 2.277 49 V HA -0.332 3.789 4.120 0.000 0.000 0.253 49 V C 2.035 178.168 176.094 0.065 0.000 1.067 49 V CA 2.318 64.644 62.300 0.044 0.000 1.047 49 V CB -0.712 31.140 31.823 0.049 0.000 0.649 49 V HN 0.454 nan 8.190 nan 0.000 0.447 50 Y N 1.598 121.879 120.300 -0.032 0.000 2.200 50 Y HA -0.194 4.357 4.550 0.003 0.000 0.290 50 Y C 2.487 178.360 175.900 -0.046 0.000 1.137 50 Y CA 1.881 59.959 58.100 -0.036 0.000 1.163 50 Y CB -0.425 38.023 38.460 -0.021 0.000 0.988 50 Y HN 0.309 nan 8.280 nan 0.000 0.518 51 N N 0.830 119.637 118.700 0.178 0.000 2.069 51 N HA -0.193 4.547 4.740 0.000 0.000 0.191 51 N C 1.657 177.107 175.510 -0.101 0.000 1.031 51 N CA 2.035 55.109 53.050 0.040 0.000 0.852 51 N CB -0.417 38.122 38.487 0.086 0.000 1.018 51 N HN 0.609 nan 8.380 nan 0.000 0.423 52 E N 0.512 120.663 120.200 -0.081 0.000 2.031 52 E HA -0.098 4.252 4.350 0.000 0.000 0.193 52 E C 1.784 178.261 176.600 -0.205 0.000 0.994 52 E CA 0.593 56.924 56.400 -0.116 0.000 0.800 52 E CB -0.148 29.501 29.700 -0.086 0.000 0.752 52 E HN 0.058 nan 8.360 nan 0.000 0.447 53 L N 1.208 122.281 121.223 -0.250 0.000 2.351 53 L HA -0.172 4.168 4.340 0.000 0.000 0.220 53 L C 2.119 178.744 176.870 -0.409 0.000 1.127 53 L CA 1.431 56.037 54.840 -0.390 0.000 0.786 53 L CB -0.660 41.198 42.059 -0.336 0.000 0.914 53 L HN 0.015 nan 8.230 nan 0.000 0.443 54 S N -1.577 113.880 115.700 -0.405 0.000 2.362 54 S HA -0.115 4.355 4.470 0.000 0.000 0.221 54 S C 1.837 176.295 174.600 -0.237 0.000 1.032 54 S CA 0.569 58.537 58.200 -0.387 0.000 0.973 54 S CB -0.036 62.877 63.200 -0.479 0.000 0.849 54 S HN 0.437 nan 8.310 nan 0.000 0.465 55 Q N 1.088 120.772 119.800 -0.194 0.000 2.119 55 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 55 Q C 2.251 178.172 176.000 -0.131 0.000 0.972 55 Q CA 1.002 56.729 55.803 -0.127 0.000 0.847 55 Q CB -0.335 28.346 28.738 -0.095 0.000 0.903 55 Q HN 0.517 nan 8.270 nan 0.000 0.433 56 R N 0.437 120.820 120.500 -0.194 0.000 2.075 56 R HA -0.125 4.215 4.340 0.000 0.000 0.230 56 R C 2.167 178.367 176.300 -0.167 0.000 1.140 56 R CA 1.654 57.631 56.100 -0.206 0.000 0.928 56 R CB -0.411 29.672 30.300 -0.361 0.000 0.834 56 R HN 0.153 nan 8.270 nan 0.000 0.429 57 A N 0.645 123.327 122.820 -0.230 0.000 1.917 57 A HA -0.290 4.030 4.320 0.000 0.000 0.219 57 A C 2.174 179.742 177.584 -0.028 0.000 1.182 57 A CA 1.935 53.927 52.037 -0.075 0.000 0.633 57 A CB -0.773 18.188 19.000 -0.064 0.000 0.819 57 A HN 0.641 nan 8.150 nan 0.000 0.448 58 Q N -1.169 118.595 119.800 -0.059 0.000 2.096 58 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 58 Q C 2.374 178.373 176.000 -0.001 0.000 0.982 58 Q CA 1.900 57.686 55.803 -0.029 0.000 0.850 58 Q CB -0.128 28.582 28.738 -0.047 0.000 0.901 58 Q HN 0.725 nan 8.270 nan 0.000 0.422 59 R N 0.164 120.660 120.500 -0.006 0.000 2.070 59 R HA -0.132 4.208 4.340 0.000 0.000 0.232 59 R C 2.200 178.544 176.300 0.073 0.000 1.138 59 R CA 1.260 57.375 56.100 0.026 0.000 0.936 59 R CB -0.351 29.958 30.300 0.015 0.000 0.839 59 R HN 0.252 nan 8.270 nan 0.000 0.429 60 L N 0.718 121.981 121.223 0.068 0.000 2.089 60 L HA -0.264 4.076 4.340 0.000 0.000 0.213 60 L C 2.705 179.677 176.870 0.171 0.000 1.079 60 L CA 1.520 56.429 54.840 0.115 0.000 0.758 60 L CB -0.534 41.541 42.059 0.026 0.000 0.891 60 L HN 0.364 nan 8.230 nan 0.000 0.433 61 Q N -0.257 119.604 119.800 0.102 0.000 2.079 61 Q HA -0.128 4.213 4.340 0.000 0.000 0.200 61 Q C 2.176 178.225 176.000 0.083 0.000 0.974 61 Q CA 1.977 57.833 55.803 0.089 0.000 0.840 61 Q CB -0.187 28.583 28.738 0.053 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.430 62 A N 0.317 123.180 122.820 0.071 0.000 1.840 62 A HA -0.170 4.151 4.320 0.000 0.000 0.214 62 A C 1.943 179.563 177.584 0.060 0.000 1.198 62 A CA 1.506 53.575 52.037 0.052 0.000 0.608 62 A CB -0.673 18.350 19.000 0.038 0.000 0.839 62 A HN 0.476 nan 8.150 nan 0.000 0.443 63 E N -0.046 120.212 120.200 0.097 0.000 2.130 63 E HA -0.177 4.173 4.350 0.000 0.000 0.196 63 E C 2.205 178.823 176.600 0.030 0.000 0.998 63 E CA 0.907 57.360 56.400 0.087 0.000 0.806 63 E CB -0.372 29.443 29.700 0.191 0.000 0.738 63 E HN 0.607 nan 8.360 nan 0.000 0.459 64 A N 1.778 124.686 122.820 0.146 0.000 1.971 64 A HA -0.356 3.964 4.320 0.000 0.000 0.222 64 A C 1.969 179.533 177.584 -0.034 0.000 1.182 64 A CA 2.171 54.265 52.037 0.095 0.000 0.649 64 A CB -0.819 18.298 19.000 0.194 0.000 0.818 64 A HN 0.233 nan 8.150 nan 0.000 0.458 65 N N -0.168 118.521 118.700 -0.018 0.000 2.084 65 N HA -0.106 4.634 4.740 0.000 0.000 0.190 65 N C 1.011 176.463 175.510 -0.096 0.000 1.030 65 N CA 1.985 55.008 53.050 -0.045 0.000 0.849 65 N CB -0.349 38.122 38.487 -0.026 0.000 1.012 65 N HN 0.489 nan 8.380 nan 0.000 0.423 66 T N -1.348 113.141 114.554 -0.108 0.000 3.273 66 T HA 0.452 4.802 4.350 0.000 0.000 0.242 66 T C -0.029 174.544 174.700 -0.212 0.000 1.228 66 T CA -0.666 61.345 62.100 -0.148 0.000 1.173 66 T CB 0.017 68.823 68.868 -0.103 0.000 1.134 66 T HN -0.080 nan 8.240 nan 0.000 0.635 67 R N -0.155 120.175 120.500 -0.284 0.000 2.725 67 R HA 0.502 4.842 4.340 0.000 0.000 0.277 67 R C -0.043 176.060 176.300 -0.328 0.000 0.987 67 R CA -1.195 54.682 56.100 -0.372 0.000 0.901 67 R CB 1.222 31.060 30.300 -0.770 0.000 1.207 67 R HN 0.252 nan 8.270 nan 0.000 0.463 68 F N 0.934 120.696 119.950 -0.314 0.000 2.010 68 F HA -0.181 4.346 4.527 0.000 0.000 0.296 68 F C 1.226 176.797 175.800 -0.382 0.000 1.146 68 F CA 1.760 59.526 58.000 -0.389 0.000 1.181 68 F CB -0.265 38.383 39.000 -0.587 0.000 0.965 68 F HN 0.494 nan 8.300 nan 0.000 0.480 69 Y N 1.394 121.773 120.300 0.132 0.000 2.885 69 Y HA 0.034 4.584 4.550 0.000 0.000 0.380 69 Y C 1.656 177.612 175.900 0.092 0.000 1.064 69 Y CA -0.280 57.894 58.100 0.124 0.000 1.676 69 Y CB -1.273 37.303 38.460 0.193 0.000 1.633 69 Y HN 0.092 nan 8.280 nan 0.000 0.473 70 K N 0.460 120.892 120.400 0.053 0.000 2.030 70 K HA -0.358 3.962 4.320 0.000 0.000 0.222 70 K C 2.581 179.270 176.600 0.150 0.000 1.056 70 K CA 2.217 58.528 56.287 0.040 0.000 0.957 70 K CB -0.444 32.040 32.500 -0.027 0.000 0.727 70 K HN 0.416 nan 8.250 nan 0.000 0.452 71 S N 0.101 115.874 115.700 0.122 0.000 2.378 71 S HA -0.318 4.152 4.470 0.000 0.000 0.229 71 S C 2.095 176.784 174.600 0.147 0.000 1.052 71 S CA 2.231 60.500 58.200 0.116 0.000 1.084 71 S CB -0.496 62.763 63.200 0.099 0.000 0.950 71 S HN 0.510 nan 8.310 nan 0.000 0.440 72 Q N -0.280 119.640 119.800 0.200 0.000 2.030 72 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 72 Q C 1.867 177.977 176.000 0.183 0.000 0.986 72 Q CA 2.232 58.138 55.803 0.171 0.000 0.843 72 Q CB -0.983 27.869 28.738 0.190 0.000 0.904 72 Q HN 0.751 nan 8.270 nan 0.000 0.420 73 Y N 0.697 121.046 120.300 0.082 0.000 2.173 73 Y HA -0.319 4.231 4.550 0.001 0.000 0.282 73 Y C 2.252 178.184 175.900 0.052 0.000 1.192 73 Y CA 2.012 60.156 58.100 0.072 0.000 1.176 73 Y CB -0.198 38.315 38.460 0.087 0.000 0.969 73 Y HN 0.328 nan 8.280 nan 0.000 0.519 74 Q N -0.982 118.930 119.800 0.187 0.000 2.137 74 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 74 Q C 2.230 178.264 176.000 0.057 0.000 0.960 74 Q CA 0.945 56.813 55.803 0.108 0.000 0.847 74 Q CB -0.104 28.689 28.738 0.091 0.000 0.915 74 Q HN 0.513 nan 8.270 nan 0.000 0.448 75 E N 0.462 120.690 120.200 0.046 0.000 2.077 75 E HA -0.208 4.143 4.350 0.000 0.000 0.193 75 E C 1.931 178.510 176.600 -0.035 0.000 0.989 75 E CA 0.756 57.160 56.400 0.007 0.000 0.800 75 E CB 0.050 29.752 29.700 0.003 0.000 0.746 75 E HN 0.153 nan 8.360 nan 0.000 0.452 76 L N 1.033 122.219 121.223 -0.061 0.000 1.955 76 L HA -0.169 4.171 4.340 0.000 0.000 0.213 76 L C 2.354 179.179 176.870 -0.075 0.000 1.072 76 L CA 2.272 57.024 54.840 -0.146 0.000 0.755 76 L CB -1.058 40.893 42.059 -0.181 0.000 0.888 76 L HN 0.073 nan 8.230 nan 0.000 0.432 77 A N -1.578 121.255 122.820 0.021 0.000 1.971 77 A HA -0.310 4.011 4.320 0.000 0.000 0.222 77 A C 2.389 180.022 177.584 0.080 0.000 1.182 77 A CA 2.551 54.645 52.037 0.095 0.000 0.649 77 A CB -1.053 17.993 19.000 0.078 0.000 0.818 77 A HN 0.595 nan 8.150 nan 0.000 0.458 78 S N -0.980 114.740 115.700 0.033 0.000 2.362 78 S HA -0.092 4.378 4.470 0.000 0.000 0.221 78 S C 1.936 176.543 174.600 0.011 0.000 1.032 78 S CA 1.291 59.507 58.200 0.026 0.000 0.973 78 S CB -0.225 62.983 63.200 0.014 0.000 0.849 78 S HN 0.721 nan 8.310 nan 0.000 0.465 79 K N -0.019 120.353 120.400 -0.047 0.000 2.152 79 K HA -0.157 4.163 4.320 0.000 0.000 0.206 79 K C 1.656 178.220 176.600 -0.059 0.000 1.048 79 K CA 1.264 57.495 56.287 -0.093 0.000 0.933 79 K CB -0.204 32.180 32.500 -0.194 0.000 0.721 79 K HN 0.293 nan 8.250 nan 0.000 0.447 80 Y N 1.530 121.814 120.300 -0.028 0.000 2.243 80 Y HA -0.071 4.479 4.550 -0.001 0.000 0.293 80 Y C 2.246 178.131 175.900 -0.024 0.000 1.124 80 Y CA 0.854 58.934 58.100 -0.033 0.000 1.159 80 Y CB -0.151 38.278 38.460 -0.051 0.000 1.008 80 Y HN 0.098 nan 8.280 nan 0.000 0.527 81 E N 0.321 120.609 120.200 0.147 0.000 2.097 81 E HA -0.222 4.129 4.350 0.000 0.000 0.196 81 E C 1.579 178.223 176.600 0.073 0.000 1.000 81 E CA 1.627 58.075 56.400 0.080 0.000 0.804 81 E CB -0.267 29.467 29.700 0.056 0.000 0.740 81 E HN 0.557 nan 8.360 nan 0.000 0.454 82 D N 0.355 120.793 120.400 0.063 0.000 2.117 82 D HA -0.094 4.546 4.640 0.000 0.000 0.198 82 D C 1.867 178.205 176.300 0.064 0.000 0.982 82 D CA 1.334 55.364 54.000 0.049 0.000 0.828 82 D CB -0.255 40.560 40.800 0.025 0.000 0.967 82 D HN 0.162 nan 8.370 nan 0.000 0.464 83 A N 1.000 123.871 122.820 0.085 0.000 1.898 83 A HA -0.076 4.245 4.320 0.000 0.000 0.216 83 A C 2.407 180.061 177.584 0.117 0.000 1.181 83 A CA 0.670 52.767 52.037 0.099 0.000 0.620 83 A CB -0.794 18.288 19.000 0.137 0.000 0.819 83 A HN 0.171 nan 8.150 nan 0.000 0.442 84 L N -0.535 120.761 121.223 0.122 0.000 2.081 84 L HA -0.249 4.091 4.340 0.000 0.000 0.212 84 L C 2.501 179.490 176.870 0.199 0.000 1.080 84 L CA 1.407 56.339 54.840 0.153 0.000 0.754 84 L CB -0.512 41.578 42.059 0.052 0.000 0.893 84 L HN 0.284 nan 8.230 nan 0.000 0.433 85 K N 0.498 120.973 120.400 0.125 0.000 2.007 85 K HA -0.106 4.215 4.320 0.000 0.000 0.206 85 K C 1.991 178.635 176.600 0.074 0.000 1.047 85 K CA 1.159 57.503 56.287 0.096 0.000 0.937 85 K CB -0.388 32.151 32.500 0.065 0.000 0.718 85 K HN 0.280 nan 8.250 nan 0.000 0.438 86 K N 0.726 121.164 120.400 0.065 0.000 2.074 86 K HA -0.167 4.153 4.320 0.000 0.000 0.209 86 K C 2.136 178.763 176.600 0.044 0.000 1.048 86 K CA 1.045 57.360 56.287 0.046 0.000 0.926 86 K CB -0.277 32.249 32.500 0.044 0.000 0.713 86 K HN -0.048 nan 8.250 nan 0.000 0.444 87 L N 2.001 123.269 121.223 0.076 0.000 2.017 87 L HA -0.174 4.166 4.340 0.000 0.000 0.208 87 L C 1.837 178.702 176.870 -0.009 0.000 1.073 87 L CA 1.771 56.650 54.840 0.065 0.000 0.745 87 L CB -0.532 41.626 42.059 0.165 0.000 0.894 87 L HN 0.164 nan 8.230 nan 0.000 0.432 88 E N -0.678 119.519 120.200 -0.004 0.000 2.130 88 E HA -0.270 4.080 4.350 0.000 0.000 0.196 88 E C 2.103 178.663 176.600 -0.067 0.000 0.998 88 E CA 1.208 57.548 56.400 -0.099 0.000 0.806 88 E CB -0.316 29.370 29.700 -0.024 0.000 0.738 88 E HN 0.630 nan 8.360 nan 0.000 0.459 89 A N 1.637 124.444 122.820 -0.023 0.000 1.828 89 A HA -0.264 4.057 4.320 0.000 0.000 0.215 89 A C 2.010 179.577 177.584 -0.028 0.000 1.203 89 A CA 1.591 53.617 52.037 -0.018 0.000 0.614 89 A CB -0.623 18.375 19.000 -0.002 0.000 0.844 89 A HN 0.157 nan 8.150 nan 0.000 0.445 90 E N -0.669 119.517 120.200 -0.022 0.000 2.136 90 E HA -0.272 4.078 4.350 0.000 0.000 0.202 90 E C 2.157 178.732 176.600 -0.043 0.000 1.019 90 E CA 1.872 58.257 56.400 -0.026 0.000 0.819 90 E CB -0.349 29.341 29.700 -0.017 0.000 0.739 90 E HN 0.650 nan 8.360 nan 0.000 0.458 91 M N 0.365 119.924 119.600 -0.068 0.000 2.086 91 M HA -0.172 4.308 4.480 0.000 0.000 0.261 91 M C 2.072 178.327 176.300 -0.076 0.000 1.067 91 M CA 1.237 56.481 55.300 -0.093 0.000 1.116 91 M CB -0.360 32.139 32.600 -0.169 0.000 1.348 91 M HN 0.001 nan 8.290 nan 0.000 0.407 92 E N 0.438 120.597 120.200 -0.068 0.000 2.106 92 E HA -0.226 4.124 4.350 0.000 0.000 0.192 92 E C 1.832 178.411 176.600 -0.035 0.000 0.984 92 E CA 1.191 57.561 56.400 -0.049 0.000 0.806 92 E CB -0.615 29.061 29.700 -0.040 0.000 0.750 92 E HN 0.608 nan 8.360 nan 0.000 0.458 93 Q N 0.880 120.661 119.800 -0.031 0.000 2.112 93 Q HA -0.230 4.111 4.340 0.000 0.000 0.206 93 Q C 2.111 178.096 176.000 -0.025 0.000 0.987 93 Q CA 1.843 57.632 55.803 -0.024 0.000 0.858 93 Q CB 0.050 28.775 28.738 -0.021 0.000 0.905 93 Q HN 0.359 nan 8.270 nan 0.000 0.420 94 Q N -0.101 119.680 119.800 -0.032 0.000 2.079 94 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 94 Q C 2.010 177.993 176.000 -0.029 0.000 0.974 94 Q CA 1.363 57.146 55.803 -0.034 0.000 0.840 94 Q CB -0.001 28.713 28.738 -0.040 0.000 0.898 94 Q HN 0.266 nan 8.270 nan 0.000 0.430 95 K N 0.695 121.076 120.400 -0.031 0.000 2.097 95 K HA -0.132 4.189 4.320 0.000 0.000 0.206 95 K C 2.094 178.688 176.600 -0.010 0.000 1.049 95 K CA 1.194 57.467 56.287 -0.023 0.000 0.933 95 K CB -0.161 32.321 32.500 -0.031 0.000 0.717 95 K HN 0.176 nan 8.250 nan 0.000 0.442 96 A N 0.815 123.628 122.820 -0.011 0.000 1.873 96 A HA -0.114 4.206 4.320 0.000 0.000 0.215 96 A C 2.342 179.931 177.584 0.008 0.000 1.186 96 A CA 1.341 53.377 52.037 -0.002 0.000 0.616 96 A CB -0.701 18.296 19.000 -0.004 0.000 0.823 96 A HN 0.056 nan 8.150 nan 0.000 0.442 97 V N 0.643 120.557 119.914 0.001 0.000 2.282 97 V HA -0.341 3.779 4.120 0.000 0.000 0.249 97 V C 2.448 178.561 176.094 0.031 0.000 1.057 97 V CA 2.300 64.603 62.300 0.005 0.000 1.032 97 V CB -0.843 30.967 31.823 -0.022 0.000 0.645 97 V HN 0.582 nan 8.190 nan 0.000 0.447 98 I N 0.995 121.577 120.570 0.019 0.000 2.113 98 I HA -0.251 3.920 4.170 0.000 0.000 0.238 98 I C 2.742 178.908 176.117 0.082 0.000 1.070 98 I CA 1.987 63.314 61.300 0.045 0.000 1.332 98 I CB -0.791 37.219 38.000 0.017 0.000 1.044 98 I HN 0.479 nan 8.210 nan 0.000 0.402 99 S N 0.493 116.220 115.700 0.045 0.000 2.370 99 S HA -0.237 4.234 4.470 0.000 0.000 0.226 99 S C 1.633 176.257 174.600 0.041 0.000 1.033 99 S CA 1.627 59.850 58.200 0.037 0.000 1.011 99 S CB -0.670 62.540 63.200 0.016 0.000 0.852 99 S HN 0.358 nan 8.310 nan 0.000 0.457 100 D N 0.790 121.218 120.400 0.047 0.000 2.149 100 D HA -0.046 4.594 4.640 0.000 0.000 0.198 100 D C 1.437 177.778 176.300 0.067 0.000 0.990 100 D CA 1.029 55.056 54.000 0.044 0.000 0.839 100 D CB -0.411 40.416 40.800 0.044 0.000 0.948 100 D HN 0.504 nan 8.370 nan 0.000 0.460 101 F N 1.408 121.328 119.950 -0.050 0.000 2.187 101 F HA 0.025 4.550 4.527 -0.003 0.000 0.295 101 F C 1.923 177.695 175.800 -0.047 0.000 1.091 101 F CA 0.962 58.917 58.000 -0.074 0.000 1.308 101 F CB 0.019 38.949 39.000 -0.116 0.000 1.030 101 F HN -0.135 nan 8.300 nan 0.000 0.487 102 E N 0.077 120.300 120.200 0.039 0.000 2.472 102 E HA -0.208 4.142 4.350 0.000 0.000 0.200 102 E C 1.648 178.186 176.600 -0.103 0.000 1.046 102 E CA 0.535 56.907 56.400 -0.047 0.000 0.871 102 E CB -0.113 29.622 29.700 0.058 0.000 0.806 102 E HN 0.386 nan 8.360 nan 0.000 0.533 103 K N 0.456 120.799 120.400 -0.096 0.000 2.379 103 K HA 0.081 4.401 4.320 0.000 0.000 0.194 103 K C 1.604 178.138 176.600 -0.109 0.000 1.031 103 K CA 0.122 56.365 56.287 -0.073 0.000 1.037 103 K CB 0.388 32.867 32.500 -0.035 0.000 0.824 103 K HN 0.048 nan 8.250 nan 0.000 0.516 104 I N 0.376 120.818 120.570 -0.214 0.000 2.628 104 I HA -0.146 4.025 4.170 0.000 0.000 0.255 104 I C 1.866 177.875 176.117 -0.180 0.000 1.119 104 I CA 0.459 61.637 61.300 -0.203 0.000 1.448 104 I CB 0.028 37.847 38.000 -0.301 0.000 1.133 104 I HN 0.145 nan 8.210 nan 0.000 0.438 105 Q N 1.137 120.756 119.800 -0.302 0.000 2.197 105 Q HA -0.220 4.120 4.340 0.000 0.000 0.207 105 Q C 2.418 178.375 176.000 -0.071 0.000 0.984 105 Q CA 1.748 57.466 55.803 -0.141 0.000 0.869 105 Q CB -0.377 28.274 28.738 -0.145 0.000 0.906 105 Q HN 0.559 nan 8.270 nan 0.000 0.426 106 A N 0.935 123.707 122.820 -0.078 0.000 1.978 106 A HA -0.107 4.213 4.320 0.000 0.000 0.220 106 A C 1.296 178.857 177.584 -0.038 0.000 1.170 106 A CA 0.976 52.986 52.037 -0.046 0.000 0.636 106 A CB -0.461 18.514 19.000 -0.042 0.000 0.810 106 A HN 0.207 nan 8.150 nan 0.000 0.448 107 L N 0.000 121.198 121.223 -0.042 0.000 2.949 107 L HA 0.000 4.340 4.340 0.000 0.000 0.249 107 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 107 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502