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 3hyk_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXIVGIGIDI IELNRIEKXL DXXXKFXERI LTENERNVAK GLKGSRLTEF DATA SEQUENCE VAGRFAAKEA YSKAVGTGIG KEVSFLDIEV RNDDRGKPIL ITSTEHIVHL DATA SEQUENCE SISHSKEFAV AQVVLESSS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.576 177.584 -0.014 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 0 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 V N 2.143 121.969 119.914 -0.147 0.000 2.878 3 V HA 0.749 4.869 4.120 0.001 0.000 0.250 3 V C 0.698 176.704 176.094 -0.147 0.000 1.075 3 V CA 1.373 63.549 62.300 -0.207 0.000 1.096 3 V CB 0.448 31.988 31.823 -0.470 0.000 0.724 3 V HN 1.112 nan 8.190 nan 0.000 0.467 4 G N 0.194 108.925 108.800 -0.116 0.000 2.355 4 G HA2 0.531 4.492 3.960 0.001 0.000 0.296 4 G HA3 0.531 4.492 3.960 0.001 0.000 0.296 4 G C -1.504 173.360 174.900 -0.060 0.000 1.507 4 G CA -0.270 44.778 45.100 -0.088 0.000 0.823 4 G HN 0.951 nan 8.290 nan 0.000 0.569 5 I N -1.652 118.891 120.570 -0.045 0.000 2.892 5 I HA 1.011 5.181 4.170 0.001 0.000 0.306 5 I C -0.009 176.093 176.117 -0.024 0.000 1.078 5 I CA -1.304 59.984 61.300 -0.021 0.000 1.032 5 I CB 2.614 40.608 38.000 -0.010 0.000 1.229 5 I HN 1.099 nan 8.210 nan 0.000 0.435 6 G N 3.906 112.704 108.800 -0.003 0.000 2.753 6 G HA2 0.660 4.620 3.960 0.001 0.000 0.297 6 G HA3 0.660 4.620 3.960 0.001 0.000 0.297 6 G C -2.156 172.760 174.900 0.027 0.000 1.430 6 G CA -0.516 44.586 45.100 0.003 0.000 1.040 6 G HN 0.706 nan 8.290 nan 0.000 0.530 7 I N 0.668 121.256 120.570 0.031 0.000 2.730 7 I HA 0.792 4.962 4.170 0.001 0.000 0.298 7 I C -1.810 174.342 176.117 0.059 0.000 1.089 7 I CA -0.737 60.588 61.300 0.041 0.000 1.041 7 I CB 2.703 40.719 38.000 0.027 0.000 1.235 7 I HN 0.441 nan 8.210 nan 0.000 0.423 8 D N 6.032 126.478 120.400 0.077 0.000 2.947 8 D HA 0.477 5.117 4.640 0.001 0.000 0.224 8 D C -1.676 174.688 176.300 0.107 0.000 1.230 8 D CA -0.213 53.850 54.000 0.105 0.000 0.871 8 D CB 2.008 42.899 40.800 0.151 0.000 1.671 8 D HN 0.556 nan 8.370 nan 0.000 0.507 9 I N 4.333 124.967 120.570 0.108 0.000 2.465 9 I HA 0.533 4.704 4.170 0.001 0.000 0.291 9 I C -1.574 174.640 176.117 0.161 0.000 1.014 9 I CA -0.819 60.557 61.300 0.126 0.000 1.093 9 I CB 1.251 39.296 38.000 0.075 0.000 1.267 9 I HN 0.387 nan 8.210 nan 0.000 0.431 10 I N 7.403 128.089 120.570 0.193 0.000 2.569 10 I HA 0.377 4.548 4.170 0.001 0.000 0.290 10 I C -0.846 175.330 176.117 0.098 0.000 1.088 10 I CA -0.405 60.963 61.300 0.113 0.000 1.047 10 I CB 2.014 40.018 38.000 0.006 0.000 1.237 10 I HN 0.745 nan 8.210 nan 0.000 0.421 11 E N 6.348 126.540 120.200 -0.013 0.000 2.324 11 E HA 0.136 4.487 4.350 0.001 0.000 0.271 11 E C 0.394 176.822 176.600 -0.286 0.000 1.028 11 E CA -0.309 55.892 56.400 -0.332 0.000 0.890 11 E CB 0.960 30.507 29.700 -0.256 0.000 1.004 11 E HN 0.758 nan 8.360 nan 0.000 0.431 12 L N 4.174 125.194 121.223 -0.337 0.000 2.046 12 L HA -0.204 4.137 4.340 0.001 0.000 0.208 12 L C 2.328 179.082 176.870 -0.193 0.000 1.077 12 L CA 1.553 56.269 54.840 -0.206 0.000 0.747 12 L CB -0.542 41.417 42.059 -0.166 0.000 0.896 12 L HN 0.697 nan 8.230 nan 0.000 0.432 13 N N 0.297 118.864 118.700 -0.221 0.000 2.205 13 N HA -0.267 4.473 4.740 0.001 0.000 0.186 13 N C 2.081 177.489 175.510 -0.170 0.000 1.015 13 N CA 1.058 54.003 53.050 -0.175 0.000 0.862 13 N CB 0.005 38.392 38.487 -0.167 0.000 0.986 13 N HN 0.165 nan 8.380 nan 0.000 0.429 14 R N 0.175 120.563 120.500 -0.187 0.000 2.075 14 R HA -0.046 4.295 4.340 0.001 0.000 0.232 14 R C 1.812 177.967 176.300 -0.240 0.000 1.126 14 R CA 1.042 57.029 56.100 -0.188 0.000 0.963 14 R CB -0.106 30.090 30.300 -0.173 0.000 0.858 14 R HN 0.278 nan 8.270 nan 0.000 0.435 15 I N 1.382 121.809 120.570 -0.238 0.000 2.252 15 I HA -0.207 3.963 4.170 0.001 0.000 0.245 15 I C 2.339 178.299 176.117 -0.261 0.000 1.102 15 I CA 1.313 62.455 61.300 -0.264 0.000 1.385 15 I CB -1.127 36.788 38.000 -0.142 0.000 1.064 15 I HN 0.405 nan 8.210 nan 0.000 0.414 16 E N 1.237 121.330 120.200 -0.179 0.000 2.070 16 E HA -0.199 4.152 4.350 0.001 0.000 0.197 16 E C 1.083 177.577 176.600 -0.176 0.000 1.004 16 E CA 1.092 57.406 56.400 -0.144 0.000 0.805 16 E CB 0.204 29.836 29.700 -0.113 0.000 0.744 16 E HN 0.410 nan 8.360 nan 0.000 0.451 28 R N 0.543 120.927 120.500 -0.194 0.000 2.161 28 R HA 0.165 4.505 4.340 0.001 0.000 0.213 28 R C 1.695 177.803 176.300 -0.320 0.000 1.055 28 R CA 0.929 56.904 56.100 -0.208 0.000 0.996 28 R CB 0.343 30.515 30.300 -0.213 0.000 0.901 28 R HN 0.171 nan 8.270 nan 0.000 0.456 29 I N 0.376 120.641 120.570 -0.508 0.000 3.339 29 I HA 0.108 4.279 4.170 0.001 0.000 0.285 29 I C 0.833 176.778 176.117 -0.288 0.000 1.201 29 I CA 0.591 61.510 61.300 -0.635 0.000 1.434 29 I CB -0.214 37.286 38.000 -0.833 0.000 1.152 29 I HN -0.004 nan 8.210 nan 0.000 0.443 30 L N 1.377 122.491 121.223 -0.181 0.000 2.325 30 L HA 0.321 4.661 4.340 0.001 0.000 0.278 30 L C 0.781 177.633 176.870 -0.030 0.000 1.023 30 L CA -0.475 54.326 54.840 -0.064 0.000 0.811 30 L CB 1.686 43.747 42.059 0.003 0.000 1.249 30 L HN 0.151 nan 8.230 nan 0.000 0.431 31 T N -2.331 112.220 114.554 -0.005 0.000 2.754 31 T HA 0.126 4.476 4.350 0.001 0.000 0.286 31 T C 1.033 175.741 174.700 0.013 0.000 0.997 31 T CA -0.633 61.468 62.100 0.001 0.000 0.982 31 T CB 1.170 70.039 68.868 0.002 0.000 1.027 31 T HN 0.534 nan 8.240 nan 0.000 0.529 32 E N 1.024 121.230 120.200 0.009 0.000 2.049 32 E HA -0.178 4.173 4.350 0.001 0.000 0.198 32 E C 2.167 178.780 176.600 0.021 0.000 1.007 32 E CA 1.409 57.816 56.400 0.012 0.000 0.809 32 E CB -0.465 29.239 29.700 0.006 0.000 0.749 32 E HN 0.596 nan 8.360 nan 0.000 0.450 33 N N 1.049 119.762 118.700 0.022 0.000 2.104 33 N HA -0.164 4.577 4.740 0.001 0.000 0.190 33 N C 1.771 177.315 175.510 0.057 0.000 1.024 33 N CA 1.064 54.132 53.050 0.030 0.000 0.853 33 N CB -0.313 38.190 38.487 0.026 0.000 1.008 33 N HN 0.357 nan 8.380 nan 0.000 0.424 34 E N 0.509 120.756 120.200 0.079 0.000 2.110 34 E HA -0.076 4.275 4.350 0.001 0.000 0.193 34 E C 1.983 178.684 176.600 0.167 0.000 0.988 34 E CA 0.683 57.181 56.400 0.162 0.000 0.804 34 E CB -0.009 29.779 29.700 0.146 0.000 0.745 34 E HN 0.336 nan 8.360 nan 0.000 0.458 35 R N 0.594 121.149 120.500 0.093 0.000 2.148 35 R HA -0.010 4.330 4.340 0.001 0.000 0.223 35 R C 1.780 178.094 176.300 0.023 0.000 1.088 35 R CA 0.669 56.809 56.100 0.067 0.000 0.985 35 R CB -0.095 30.229 30.300 0.039 0.000 0.880 35 R HN 0.132 nan 8.270 nan 0.000 0.451 36 N N 0.339 119.049 118.700 0.016 0.000 2.309 36 N HA -0.093 4.647 4.740 0.001 0.000 0.182 36 N C 1.772 177.258 175.510 -0.041 0.000 1.018 36 N CA 0.859 53.904 53.050 -0.009 0.000 0.876 36 N CB -0.023 38.463 38.487 -0.002 0.000 0.972 36 N HN 0.024 nan 8.380 nan 0.000 0.434 37 V N 1.334 121.219 119.914 -0.049 0.000 2.346 37 V HA -0.074 4.047 4.120 0.001 0.000 0.244 37 V C 2.409 178.322 176.094 -0.302 0.000 1.037 37 V CA 1.583 63.791 62.300 -0.153 0.000 1.029 37 V CB -0.963 30.781 31.823 -0.131 0.000 0.663 37 V HN 0.234 nan 8.190 nan 0.000 0.454 38 A N -0.234 122.415 122.820 -0.285 0.000 2.024 38 A HA -0.291 4.030 4.320 0.001 0.000 0.220 38 A C 2.264 179.760 177.584 -0.146 0.000 1.164 38 A CA 2.194 54.064 52.037 -0.280 0.000 0.643 38 A CB -0.555 18.460 19.000 0.024 0.000 0.806 38 A HN 0.527 nan 8.150 nan 0.000 0.451 39 K N -0.770 119.575 120.400 -0.092 0.000 2.280 39 K HA -0.090 4.231 4.320 0.001 0.000 0.202 39 K C 1.582 178.140 176.600 -0.070 0.000 1.047 39 K CA 1.141 57.394 56.287 -0.057 0.000 0.942 39 K CB -0.308 32.169 32.500 -0.038 0.000 0.739 39 K HN 0.430 nan 8.250 nan 0.000 0.457 40 G N 0.011 108.748 108.800 -0.104 0.000 3.088 40 G HA2 0.163 4.124 3.960 0.001 0.000 0.217 40 G HA3 0.163 4.124 3.960 0.001 0.000 0.217 40 G C 0.170 175.006 174.900 -0.105 0.000 1.159 40 G CA -0.275 44.770 45.100 -0.093 0.000 0.760 40 G HN 0.043 nan 8.290 nan 0.000 0.550 41 L N 0.023 121.165 121.223 -0.135 0.000 2.352 41 L HA 0.699 5.040 4.340 0.001 0.000 0.269 41 L C 0.117 176.946 176.870 -0.069 0.000 1.034 41 L CA -1.047 53.720 54.840 -0.121 0.000 0.806 41 L CB 2.025 43.968 42.059 -0.193 0.000 1.244 41 L HN 0.157 nan 8.230 nan 0.000 0.447 42 K N -0.342 120.029 120.400 -0.049 0.000 2.499 42 K HA 0.774 5.094 4.320 0.001 0.000 0.277 42 K C 0.146 176.730 176.600 -0.025 0.000 1.025 42 K CA -0.227 56.042 56.287 -0.031 0.000 0.900 42 K CB 1.496 33.980 32.500 -0.027 0.000 1.494 42 K HN 0.649 nan 8.250 nan 0.000 0.442 43 G N 1.038 109.825 108.800 -0.021 0.000 2.594 43 G HA2 -0.424 3.536 3.960 0.001 0.000 0.297 43 G HA3 -0.424 3.536 3.960 0.001 0.000 0.297 43 G C 0.898 175.783 174.900 -0.025 0.000 1.273 43 G CA 1.239 46.325 45.100 -0.023 0.000 0.974 43 G HN 1.356 nan 8.290 nan 0.000 0.552 44 S N -0.108 115.573 115.700 -0.032 0.000 2.419 44 S HA -0.142 4.329 4.470 0.001 0.000 0.233 44 S C 2.127 176.696 174.600 -0.052 0.000 1.016 44 S CA 1.991 60.166 58.200 -0.043 0.000 0.974 44 S CB -0.176 62.998 63.200 -0.043 0.000 0.786 44 S HN 0.951 nan 8.310 nan 0.000 0.492 45 R N 1.344 121.820 120.500 -0.041 0.000 2.075 45 R HA 0.151 4.492 4.340 0.001 0.000 0.232 45 R C 2.141 178.443 176.300 0.004 0.000 1.126 45 R CA 1.236 57.312 56.100 -0.040 0.000 0.963 45 R CB -1.284 28.995 30.300 -0.035 0.000 0.858 45 R HN 0.462 nan 8.270 nan 0.000 0.435 46 L N 0.232 121.458 121.223 0.006 0.000 2.056 46 L HA -0.078 4.263 4.340 0.001 0.000 0.207 46 L C 1.771 178.708 176.870 0.111 0.000 1.078 46 L CA 2.273 57.147 54.840 0.056 0.000 0.749 46 L CB -1.018 41.056 42.059 0.025 0.000 0.901 46 L HN 0.246 nan 8.230 nan 0.000 0.433 47 T N 0.154 114.733 114.554 0.042 0.000 2.684 47 T HA -0.227 4.123 4.350 0.001 0.000 0.267 47 T C 1.605 176.317 174.700 0.020 0.000 1.036 47 T CA 1.723 63.838 62.100 0.025 0.000 1.148 47 T CB -0.317 68.534 68.868 -0.028 0.000 0.863 47 T HN 0.713 nan 8.240 nan 0.000 0.436 48 E N 0.483 120.659 120.200 -0.039 0.000 2.106 48 E HA -0.138 4.212 4.350 0.001 0.000 0.192 48 E C 2.068 178.655 176.600 -0.020 0.000 0.984 48 E CA 0.875 57.193 56.400 -0.137 0.000 0.806 48 E CB -0.633 28.775 29.700 -0.487 0.000 0.750 48 E HN 0.498 nan 8.360 nan 0.000 0.458 49 F N 2.277 122.182 119.950 -0.076 0.000 2.046 49 F HA -0.200 4.328 4.527 0.001 0.000 0.297 49 F C 2.198 178.042 175.800 0.074 0.000 1.123 49 F CA 1.635 59.650 58.000 0.025 0.000 1.199 49 F CB -0.382 38.627 39.000 0.015 0.000 0.972 49 F HN -0.140 nan 8.300 nan 0.000 0.474 50 V N 0.602 120.598 119.914 0.137 0.000 2.343 50 V HA -0.319 3.801 4.120 0.001 0.000 0.247 50 V C 2.717 178.847 176.094 0.060 0.000 1.051 50 V CA 1.798 64.139 62.300 0.068 0.000 1.036 50 V CB -1.599 30.349 31.823 0.208 0.000 0.654 50 V HN 0.525 nan 8.190 nan 0.000 0.451 51 A N 0.497 123.363 122.820 0.078 0.000 1.902 51 A HA -0.086 4.234 4.320 0.001 0.000 0.217 51 A C 2.432 180.091 177.584 0.125 0.000 1.181 51 A CA 1.905 53.997 52.037 0.091 0.000 0.623 51 A CB -1.223 17.802 19.000 0.042 0.000 0.818 51 A HN 0.528 nan 8.150 nan 0.000 0.443 52 G N -0.944 107.916 108.800 0.100 0.000 2.432 52 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 52 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 52 G C 1.696 176.610 174.900 0.023 0.000 1.135 52 G CA 1.088 46.249 45.100 0.102 0.000 0.767 52 G HN 0.428 nan 8.290 nan 0.000 0.550 53 R N -0.342 120.104 120.500 -0.089 0.000 2.066 53 R HA 0.133 4.474 4.340 0.001 0.000 0.232 53 R C 2.102 178.441 176.300 0.066 0.000 1.131 53 R CA 0.602 56.644 56.100 -0.097 0.000 0.955 53 R CB -1.163 28.987 30.300 -0.250 0.000 0.851 53 R HN 0.421 nan 8.270 nan 0.000 0.432 54 F N 0.631 120.567 119.950 -0.023 0.000 2.043 54 F HA -0.292 4.235 4.527 0.001 0.000 0.297 54 F C 2.122 178.024 175.800 0.169 0.000 1.121 54 F CA 1.935 59.974 58.000 0.065 0.000 1.199 54 F CB -0.370 38.651 39.000 0.035 0.000 0.968 54 F HN 0.114 nan 8.300 nan 0.000 0.478 55 A N 0.001 123.086 122.820 0.442 0.000 1.933 55 A HA -0.107 4.213 4.320 0.001 0.000 0.218 55 A C 2.307 180.012 177.584 0.201 0.000 1.175 55 A CA 1.727 53.954 52.037 0.317 0.000 0.628 55 A CB -1.512 17.621 19.000 0.222 0.000 0.814 55 A HN 0.520 nan 8.150 nan 0.000 0.444 56 A N -0.071 122.836 122.820 0.145 0.000 1.877 56 A HA -0.172 4.148 4.320 0.001 0.000 0.216 56 A C 2.126 179.782 177.584 0.120 0.000 1.186 56 A CA 1.853 53.952 52.037 0.102 0.000 0.620 56 A CB -0.437 18.592 19.000 0.048 0.000 0.822 56 A HN 0.547 nan 8.150 nan 0.000 0.443 57 K N -0.665 119.802 120.400 0.112 0.000 2.057 57 K HA -0.149 4.172 4.320 0.001 0.000 0.206 57 K C 2.152 178.799 176.600 0.079 0.000 1.050 57 K CA 1.435 57.778 56.287 0.094 0.000 0.935 57 K CB -0.131 32.435 32.500 0.110 0.000 0.715 57 K HN 0.699 nan 8.250 nan 0.000 0.439 58 E N 0.880 121.137 120.200 0.095 0.000 2.051 58 E HA -0.189 4.162 4.350 0.001 0.000 0.192 58 E C 1.958 178.603 176.600 0.075 0.000 0.991 58 E CA 1.070 57.510 56.400 0.066 0.000 0.799 58 E CB -0.034 29.793 29.700 0.213 0.000 0.748 58 E HN 0.310 nan 8.360 nan 0.000 0.449 59 A N 0.292 123.180 122.820 0.114 0.000 1.933 59 A HA -0.206 4.115 4.320 0.001 0.000 0.218 59 A C 2.047 179.674 177.584 0.072 0.000 1.175 59 A CA 1.501 53.590 52.037 0.087 0.000 0.628 59 A CB -0.936 18.124 19.000 0.099 0.000 0.814 59 A HN 0.608 nan 8.150 nan 0.000 0.444 60 Y N 2.059 122.358 120.300 -0.001 0.000 2.128 60 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 60 Y C 2.842 178.724 175.900 -0.029 0.000 1.154 60 Y CA 2.175 60.267 58.100 -0.013 0.000 1.149 60 Y CB -0.544 37.903 38.460 -0.022 0.000 0.976 60 Y HN 0.420 nan 8.280 nan 0.000 0.505 61 S N -0.227 115.398 115.700 -0.125 0.000 2.400 61 S HA -0.217 4.253 4.470 0.001 0.000 0.232 61 S C 1.841 176.322 174.600 -0.198 0.000 1.025 61 S CA 1.458 59.530 58.200 -0.214 0.000 0.993 61 S CB -0.501 62.624 63.200 -0.125 0.000 0.808 61 S HN 0.578 nan 8.310 nan 0.000 0.478 62 K N 1.549 121.875 120.400 -0.124 0.000 2.103 62 K HA 0.180 4.501 4.320 0.001 0.000 0.204 62 K C 2.609 179.135 176.600 -0.123 0.000 1.052 62 K CA 0.971 57.204 56.287 -0.090 0.000 0.945 62 K CB -0.538 31.940 32.500 -0.036 0.000 0.722 62 K HN 0.472 nan 8.250 nan 0.000 0.443 63 A N 1.238 123.962 122.820 -0.161 0.000 1.908 63 A HA -0.142 4.178 4.320 0.001 0.000 0.218 63 A C 2.338 179.790 177.584 -0.220 0.000 1.181 63 A CA 1.525 53.460 52.037 -0.170 0.000 0.627 63 A CB -0.704 18.198 19.000 -0.165 0.000 0.818 63 A HN 0.080 nan 8.150 nan 0.000 0.445 64 V N -1.075 118.639 119.914 -0.334 0.000 2.626 64 V HA 0.103 4.223 4.120 0.001 0.000 0.252 64 V C 2.029 178.032 176.094 -0.151 0.000 1.067 64 V CA 1.561 63.701 62.300 -0.267 0.000 1.081 64 V CB -1.047 30.570 31.823 -0.344 0.000 0.686 64 V HN 1.226 nan 8.190 nan 0.000 0.468 65 G N 0.121 108.840 108.800 -0.136 0.000 2.157 65 G HA2 -0.281 3.680 3.960 0.001 0.000 0.239 65 G HA3 -0.281 3.680 3.960 0.001 0.000 0.239 65 G C 0.784 175.641 174.900 -0.072 0.000 0.982 65 G CA 1.075 46.123 45.100 -0.086 0.000 0.650 65 G HN 0.655 nan 8.290 nan 0.000 0.527 66 T N -2.319 112.182 114.554 -0.087 0.000 2.978 66 T HA 0.541 4.892 4.350 0.001 0.000 0.248 66 T C 1.975 176.632 174.700 -0.070 0.000 1.018 66 T CA 1.396 63.454 62.100 -0.070 0.000 1.026 66 T CB 0.921 69.746 68.868 -0.072 0.000 1.032 66 T HN 2.294 nan 8.240 nan 0.000 0.485 67 G N 2.180 110.927 108.800 -0.088 0.000 2.855 67 G HA2 -0.087 3.874 3.960 0.001 0.000 0.352 67 G HA3 -0.087 3.874 3.960 0.001 0.000 0.352 67 G C -0.502 174.325 174.900 -0.121 0.000 1.415 67 G CA -0.559 44.489 45.100 -0.086 0.000 0.871 67 G HN 0.484 nan 8.290 nan 0.000 0.543 68 I N 2.282 122.752 120.570 -0.167 0.000 2.598 68 I HA 0.452 4.623 4.170 0.001 0.000 0.284 68 I C 1.438 177.461 176.117 -0.157 0.000 1.140 68 I CA 1.921 63.062 61.300 -0.265 0.000 1.420 68 I CB -0.258 37.457 38.000 -0.474 0.000 1.387 68 I HN 1.448 nan 8.210 nan 0.000 0.553 69 G N 6.370 115.086 108.800 -0.140 0.000 2.435 69 G HA2 0.153 4.114 3.960 0.001 0.000 0.228 69 G HA3 0.153 4.114 3.960 0.001 0.000 0.228 69 G C 0.317 175.179 174.900 -0.064 0.000 1.198 69 G CA -0.510 44.543 45.100 -0.079 0.000 0.948 69 G HN 0.416 nan 8.290 nan 0.000 0.487 70 K N 0.572 120.947 120.400 -0.042 0.000 2.217 70 K HA -0.017 4.304 4.320 0.001 0.000 0.202 70 K C 2.109 178.691 176.600 -0.030 0.000 1.051 70 K CA 1.632 57.901 56.287 -0.030 0.000 0.952 70 K CB 0.103 32.591 32.500 -0.020 0.000 0.736 70 K HN 0.578 nan 8.250 nan 0.000 0.453 71 E N 0.253 120.432 120.200 -0.034 0.000 2.276 71 E HA 0.003 4.354 4.350 0.001 0.000 0.193 71 E C 0.301 176.890 176.600 -0.020 0.000 0.983 71 E CA 0.455 56.841 56.400 -0.024 0.000 0.861 71 E CB 0.397 30.084 29.700 -0.023 0.000 0.817 71 E HN -0.082 nan 8.360 nan 0.000 0.485 72 V N 2.151 122.042 119.914 -0.039 0.000 2.567 72 V HA 0.293 4.413 4.120 0.001 0.000 0.298 72 V C -0.567 175.457 176.094 -0.116 0.000 1.047 72 V CA -0.618 61.663 62.300 -0.032 0.000 0.880 72 V CB 1.770 33.600 31.823 0.012 0.000 1.009 72 V HN 0.335 nan 8.190 nan 0.000 0.429 73 S N 3.188 118.815 115.700 -0.121 0.000 2.638 73 S HA 0.716 5.186 4.470 0.001 0.000 0.302 73 S C 0.589 175.070 174.600 -0.198 0.000 1.096 73 S CA -0.636 57.442 58.200 -0.204 0.000 0.953 73 S CB 1.492 64.637 63.200 -0.092 0.000 1.107 73 S HN 0.295 nan 8.310 nan 0.000 0.503 74 F N 0.507 120.387 119.950 -0.116 0.000 2.115 74 F HA -0.078 4.449 4.527 0.001 0.000 0.300 74 F C 1.925 177.653 175.800 -0.119 0.000 1.092 74 F CA 1.488 59.395 58.000 -0.156 0.000 1.245 74 F CB -0.744 38.118 39.000 -0.229 0.000 0.995 74 F HN 0.448 nan 8.300 nan 0.000 0.481 75 L N -0.459 120.814 121.223 0.083 0.000 2.599 75 L HA -0.052 4.288 4.340 0.001 0.000 0.230 75 L C 1.129 177.996 176.870 -0.006 0.000 1.141 75 L CA 0.353 55.209 54.840 0.026 0.000 0.877 75 L CB -0.509 41.560 42.059 0.018 0.000 1.009 75 L HN 0.068 nan 8.230 nan 0.000 0.447 76 D N 0.385 120.772 120.400 -0.021 0.000 2.348 76 D HA 0.187 4.828 4.640 0.001 0.000 0.211 76 D C 0.687 176.947 176.300 -0.066 0.000 0.998 76 D CA 0.736 54.714 54.000 -0.037 0.000 0.873 76 D CB 0.727 41.506 40.800 -0.035 0.000 0.925 76 D HN 0.284 nan 8.370 nan 0.000 0.524 77 I N 0.669 121.198 120.570 -0.069 0.000 2.465 77 I HA 0.252 4.422 4.170 0.001 0.000 0.291 77 I C -0.155 175.918 176.117 -0.073 0.000 1.014 77 I CA -0.783 60.449 61.300 -0.114 0.000 1.093 77 I CB 2.603 40.515 38.000 -0.146 0.000 1.267 77 I HN -0.300 nan 8.210 nan 0.000 0.431 78 E N 5.566 125.716 120.200 -0.084 0.000 2.210 78 E HA 0.534 4.884 4.350 0.001 0.000 0.266 78 E C -1.768 174.798 176.600 -0.056 0.000 0.883 78 E CA -0.656 55.715 56.400 -0.050 0.000 0.761 78 E CB 2.248 31.930 29.700 -0.031 0.000 1.156 78 E HN 0.364 nan 8.360 nan 0.000 0.412 79 V N 5.652 125.543 119.914 -0.039 0.000 2.328 79 V HA 0.422 4.542 4.120 0.001 0.000 0.278 79 V C -0.219 175.883 176.094 0.013 0.000 1.021 79 V CA -0.567 61.713 62.300 -0.033 0.000 0.838 79 V CB 0.921 32.711 31.823 -0.055 0.000 0.999 79 V HN 0.625 nan 8.190 nan 0.000 0.447 80 R N 4.162 124.673 120.500 0.019 0.000 2.387 80 R HA 0.437 4.777 4.340 0.001 0.000 0.314 80 R C -0.125 176.204 176.300 0.048 0.000 0.958 80 R CA -0.511 55.617 56.100 0.047 0.000 0.846 80 R CB 1.679 31.996 30.300 0.028 0.000 1.147 80 R HN 0.880 nan 8.270 nan 0.000 0.447 81 N N 1.998 120.743 118.700 0.075 0.000 2.499 81 N HA 0.038 4.778 4.740 0.001 0.000 0.281 81 N C -0.746 174.793 175.510 0.049 0.000 1.098 81 N CA -0.684 52.406 53.050 0.067 0.000 0.979 81 N CB 1.132 39.676 38.487 0.095 0.000 1.121 81 N HN 0.493 nan 8.380 nan 0.000 0.466 82 D N 0.760 121.183 120.400 0.038 0.000 2.440 82 D HA -0.054 4.587 4.640 0.001 0.000 0.269 82 D C 0.803 177.120 176.300 0.029 0.000 1.249 82 D CA -0.306 53.711 54.000 0.029 0.000 1.055 82 D CB 0.185 41.000 40.800 0.024 0.000 1.104 82 D HN 0.640 nan 8.370 nan 0.000 0.561 83 D N -1.000 119.414 120.400 0.023 0.000 2.263 83 D HA -0.185 4.455 4.640 0.001 0.000 0.208 83 D C 1.334 177.648 176.300 0.023 0.000 0.971 83 D CA 0.783 54.795 54.000 0.022 0.000 0.867 83 D CB -0.117 40.693 40.800 0.017 0.000 0.929 83 D HN 0.161 nan 8.370 nan 0.000 0.492 84 R N -0.641 119.874 120.500 0.025 0.000 2.280 84 R HA 0.261 4.602 4.340 0.001 0.000 0.195 84 R C 1.568 177.887 176.300 0.031 0.000 0.935 84 R CA 0.724 56.840 56.100 0.025 0.000 1.033 84 R CB 0.251 30.565 30.300 0.023 0.000 0.964 84 R HN 0.435 nan 8.270 nan 0.000 0.489 85 G N 1.112 109.935 108.800 0.038 0.000 2.184 85 G HA2 -0.273 3.687 3.960 0.001 0.000 0.206 85 G HA3 -0.273 3.687 3.960 0.001 0.000 0.206 85 G C 0.119 175.048 174.900 0.048 0.000 0.995 85 G CA 0.029 45.158 45.100 0.049 0.000 0.651 85 G HN 0.295 nan 8.290 nan 0.000 0.511 86 K N 2.165 122.588 120.400 0.038 0.000 2.416 86 K HA 0.359 4.680 4.320 0.001 0.000 0.283 86 K C -2.121 174.501 176.600 0.037 0.000 1.037 86 K CA -1.242 55.066 56.287 0.034 0.000 0.995 86 K CB 0.798 33.317 32.500 0.031 0.000 0.938 86 K HN 0.123 nan 8.250 nan 0.000 0.475 87 P HA 0.091 nan 4.420 nan 0.000 0.276 87 P C -0.781 176.531 177.300 0.020 0.000 1.253 87 P CA -0.149 62.969 63.100 0.030 0.000 0.766 87 P CB 0.545 32.258 31.700 0.022 0.000 0.845 88 I N 4.948 125.524 120.570 0.011 0.000 2.382 88 I HA 0.312 4.482 4.170 0.001 0.000 0.286 88 I C 0.481 176.580 176.117 -0.031 0.000 1.002 88 I CA -1.027 60.269 61.300 -0.006 0.000 1.135 88 I CB 1.432 39.429 38.000 -0.004 0.000 1.288 88 I HN 0.312 nan 8.210 nan 0.000 0.448 89 L N 7.580 128.770 121.223 -0.055 0.000 2.281 89 L HA 0.479 4.819 4.340 0.001 0.000 0.285 89 L C -0.492 176.298 176.870 -0.133 0.000 1.074 89 L CA -0.157 54.618 54.840 -0.108 0.000 0.817 89 L CB 0.444 42.420 42.059 -0.138 0.000 1.168 89 L HN 0.418 nan 8.230 nan 0.000 0.434 90 I N 5.155 125.645 120.570 -0.133 0.000 2.354 90 I HA 0.404 4.575 4.170 0.001 0.000 0.286 90 I C -0.048 175.974 176.117 -0.158 0.000 1.007 90 I CA -0.130 61.099 61.300 -0.119 0.000 1.167 90 I CB 1.590 39.547 38.000 -0.072 0.000 1.320 90 I HN 0.570 nan 8.210 nan 0.000 0.458 91 T N 3.024 117.475 114.554 -0.172 0.000 2.739 91 T HA 0.296 4.646 4.350 0.001 0.000 0.303 91 T C -0.827 173.812 174.700 -0.100 0.000 1.389 91 T CA -0.391 61.607 62.100 -0.171 0.000 1.001 91 T CB 1.773 70.446 68.868 -0.324 0.000 1.436 91 T HN 0.400 nan 8.240 nan 0.000 0.500 92 S N 2.307 117.969 115.700 -0.063 0.000 2.430 92 S HA 0.603 5.073 4.470 0.001 0.000 0.282 92 S C -0.549 174.039 174.600 -0.020 0.000 1.186 92 S CA -0.218 57.959 58.200 -0.038 0.000 1.060 92 S CB 0.133 63.316 63.200 -0.028 0.000 0.966 92 S HN 0.726 nan 8.310 nan 0.000 0.501 93 T N 2.344 116.875 114.554 -0.038 0.000 2.827 93 T HA 0.191 4.542 4.350 0.001 0.000 0.328 93 T C 0.294 174.916 174.700 -0.130 0.000 1.598 93 T CA -0.822 61.240 62.100 -0.064 0.000 1.043 93 T CB 1.538 70.428 68.868 0.038 0.000 1.447 93 T HN 0.470 nan 8.240 nan 0.000 0.491 94 E N -0.353 119.673 120.200 -0.289 0.000 2.478 94 E HA 0.056 4.406 4.350 0.001 0.000 0.194 94 E C -0.086 176.393 176.600 -0.200 0.000 1.045 94 E CA 0.386 56.628 56.400 -0.263 0.000 0.868 94 E CB 0.192 29.696 29.700 -0.327 0.000 0.885 94 E HN 0.546 nan 8.360 nan 0.000 0.505 95 H N -0.452 118.628 119.070 0.017 0.000 2.508 95 H HA 0.335 4.891 4.556 0.001 0.000 0.344 95 H C -0.062 175.258 175.328 -0.012 0.000 1.192 95 H CA -0.888 55.168 56.048 0.013 0.000 1.290 95 H CB 1.444 31.224 29.762 0.029 0.000 1.571 95 H HN -0.080 nan 8.280 nan 0.000 0.555 96 I N 2.042 122.675 120.570 0.106 0.000 2.371 96 I HA 0.101 4.271 4.170 0.001 0.000 0.290 96 I C -0.507 175.523 176.117 -0.146 0.000 1.028 96 I CA -0.496 60.766 61.300 -0.064 0.000 1.345 96 I CB 0.949 38.892 38.000 -0.095 0.000 1.407 96 I HN 0.184 nan 8.210 nan 0.000 0.501 97 V N 6.340 126.142 119.914 -0.186 0.000 2.350 97 V HA 0.277 4.398 4.120 0.001 0.000 0.276 97 V C -0.047 175.891 176.094 -0.260 0.000 1.028 97 V CA -0.641 61.589 62.300 -0.117 0.000 0.860 97 V CB 0.704 32.521 31.823 -0.010 0.000 0.990 97 V HN 0.559 nan 8.190 nan 0.000 0.453 98 H N 5.132 124.240 119.070 0.065 0.000 2.467 98 H HA 0.689 5.246 4.556 0.001 0.000 0.326 98 H C -0.661 174.695 175.328 0.048 0.000 1.094 98 H CA -0.556 55.517 56.048 0.043 0.000 1.253 98 H CB 2.456 32.236 29.762 0.030 0.000 1.439 98 H HN 0.488 nan 8.280 nan 0.000 0.479 99 L N 1.610 122.917 121.223 0.141 0.000 2.434 99 L HA 0.548 4.889 4.340 0.001 0.000 0.260 99 L C -0.860 176.050 176.870 0.066 0.000 0.983 99 L CA -0.325 54.570 54.840 0.091 0.000 0.820 99 L CB 2.470 44.563 42.059 0.057 0.000 1.361 99 L HN 0.547 nan 8.230 nan 0.000 0.410 100 S N 3.508 119.237 115.700 0.049 0.000 2.541 100 S HA 0.845 5.315 4.470 0.001 0.000 0.271 100 S C -1.360 173.246 174.600 0.010 0.000 1.133 100 S CA -0.532 57.682 58.200 0.024 0.000 0.876 100 S CB 1.007 64.218 63.200 0.018 0.000 1.105 100 S HN 0.585 nan 8.310 nan 0.000 0.470 101 I N 2.115 122.672 120.570 -0.021 0.000 2.730 101 I HA 0.648 4.818 4.170 0.001 0.000 0.298 101 I C -0.454 175.581 176.117 -0.136 0.000 1.089 101 I CA -0.637 60.631 61.300 -0.054 0.000 1.041 101 I CB 2.358 40.324 38.000 -0.057 0.000 1.235 101 I HN 0.567 nan 8.210 nan 0.000 0.423 102 S N 2.700 118.305 115.700 -0.158 0.000 2.541 102 S HA 0.715 5.186 4.470 0.001 0.000 0.271 102 S C -1.775 172.735 174.600 -0.151 0.000 1.133 102 S CA -0.568 57.503 58.200 -0.214 0.000 0.876 102 S CB 1.074 64.232 63.200 -0.071 0.000 1.105 102 S HN 0.736 nan 8.310 nan 0.000 0.470 103 H N -0.045 119.066 119.070 0.069 0.000 2.966 103 H HA 0.690 5.247 4.556 0.001 0.000 0.347 103 H C -0.135 175.238 175.328 0.076 0.000 1.048 103 H CA -0.751 55.344 56.048 0.079 0.000 1.295 103 H CB 0.591 30.395 29.762 0.071 0.000 1.744 103 H HN 0.517 nan 8.280 nan 0.000 0.513 104 S N 1.970 117.809 115.700 0.231 0.000 2.623 104 S HA 0.308 4.778 4.470 0.001 0.000 0.278 104 S C 1.046 175.723 174.600 0.128 0.000 1.148 104 S CA -0.891 57.410 58.200 0.168 0.000 1.028 104 S CB 1.250 64.550 63.200 0.167 0.000 1.145 104 S HN 0.649 nan 8.310 nan 0.000 0.523 105 K N 0.356 120.810 120.400 0.090 0.000 2.097 105 K HA -0.004 4.317 4.320 0.001 0.000 0.206 105 K C 1.129 177.723 176.600 -0.009 0.000 1.049 105 K CA 1.308 57.617 56.287 0.036 0.000 0.933 105 K CB -0.088 32.429 32.500 0.027 0.000 0.717 105 K HN 0.518 nan 8.250 nan 0.000 0.442 106 E N -1.045 119.155 120.200 -0.001 0.000 2.562 106 E HA 0.179 4.530 4.350 0.001 0.000 0.214 106 E C -0.504 175.782 176.600 -0.524 0.000 0.979 106 E CA 0.134 56.397 56.400 -0.229 0.000 1.002 106 E CB 0.593 30.138 29.700 -0.258 0.000 1.048 106 E HN 0.041 nan 8.360 nan 0.000 0.488 107 F N 0.157 120.127 119.950 0.033 0.000 2.601 107 F HA 0.628 5.155 4.527 0.001 0.000 0.309 107 F C -0.284 175.562 175.800 0.076 0.000 1.089 107 F CA -1.203 56.820 58.000 0.039 0.000 0.940 107 F CB 1.724 40.742 39.000 0.030 0.000 1.273 107 F HN -0.248 nan 8.300 nan 0.000 0.450 108 A N 1.575 124.554 122.820 0.265 0.000 2.365 108 A HA 0.934 5.254 4.320 0.001 0.000 0.318 108 A C -1.245 176.449 177.584 0.183 0.000 1.091 108 A CA -0.740 51.430 52.037 0.221 0.000 0.763 108 A CB 1.495 20.610 19.000 0.192 0.000 1.248 108 A HN 1.042 nan 8.150 nan 0.000 0.442 109 V N -1.729 118.262 119.914 0.128 0.000 2.925 109 V HA 1.009 5.130 4.120 0.001 0.000 0.311 109 V C -0.275 175.860 176.094 0.069 0.000 1.104 109 V CA -0.326 62.030 62.300 0.093 0.000 0.954 109 V CB 1.175 33.034 31.823 0.061 0.000 1.022 109 V HN 2.147 nan 8.190 nan 0.000 0.427 110 A N 3.543 126.407 122.820 0.074 0.000 2.549 110 A HA 0.915 5.236 4.320 0.001 0.000 0.297 110 A C -0.930 176.692 177.584 0.063 0.000 1.061 110 A CA -0.520 51.556 52.037 0.065 0.000 0.690 110 A CB 2.183 21.233 19.000 0.085 0.000 1.287 110 A HN 1.471 nan 8.150 nan 0.000 0.402 111 Q N 0.277 120.111 119.800 0.056 0.000 2.421 111 Q HA 0.839 5.179 4.340 0.001 0.000 0.280 111 Q C -1.700 174.343 176.000 0.072 0.000 1.085 111 Q CA -0.982 54.854 55.803 0.055 0.000 0.807 111 Q CB 2.368 31.128 28.738 0.038 0.000 1.405 111 Q HN 0.533 nan 8.270 nan 0.000 0.419 112 V N 1.453 121.412 119.914 0.076 0.000 2.841 112 V HA 0.581 4.702 4.120 0.001 0.000 0.310 112 V C -1.021 175.123 176.094 0.083 0.000 1.090 112 V CA -0.734 61.628 62.300 0.103 0.000 0.930 112 V CB 2.275 34.184 31.823 0.143 0.000 1.014 112 V HN 0.712 nan 8.190 nan 0.000 0.425 113 V N 5.462 125.450 119.914 0.123 0.000 2.483 113 V HA 0.502 4.622 4.120 0.001 0.000 0.297 113 V C -0.474 175.715 176.094 0.159 0.000 1.027 113 V CA -0.475 61.893 62.300 0.113 0.000 0.855 113 V CB 1.798 33.683 31.823 0.103 0.000 0.995 113 V HN 0.626 nan 8.190 nan 0.000 0.424 114 L N 4.450 125.715 121.223 0.069 0.000 2.282 114 L HA 0.623 4.963 4.340 0.001 0.000 0.288 114 L C 0.060 176.933 176.870 0.005 0.000 1.033 114 L CA -0.170 54.690 54.840 0.034 0.000 0.807 114 L CB 1.673 43.696 42.059 -0.060 0.000 1.209 114 L HN 0.706 nan 8.230 nan 0.000 0.423 115 E N 2.288 122.519 120.200 0.053 0.000 2.212 115 E HA 0.371 4.721 4.350 0.001 0.000 0.268 115 E C -0.749 175.870 176.600 0.032 0.000 0.902 115 E CA -0.686 55.748 56.400 0.057 0.000 0.779 115 E CB 1.883 31.697 29.700 0.190 0.000 1.172 115 E HN 0.594 nan 8.360 nan 0.000 0.409 116 S N 2.181 117.888 115.700 0.012 0.000 2.545 116 S HA 0.177 4.648 4.470 0.001 0.000 0.275 116 S C -0.007 174.654 174.600 0.102 0.000 1.299 116 S CA -0.626 57.626 58.200 0.086 0.000 1.048 116 S CB 1.088 64.315 63.200 0.046 0.000 0.938 116 S HN 0.451 nan 8.310 nan 0.000 0.496 117 S N 2.259 118.035 115.700 0.126 0.000 3.363 117 S HA 0.590 5.061 4.470 0.001 0.000 0.267 117 S C 0.040 174.675 174.600 0.058 0.000 1.288 117 S CA -0.132 58.113 58.200 0.076 0.000 0.948 117 S CB -0.999 62.237 63.200 0.059 0.000 1.397 117 S HN 1.547 nan 8.310 nan 0.000 0.493 118 S N 0.000 115.729 115.700 0.049 0.000 2.498 118 S HA 0.000 4.470 4.470 0.001 0.000 0.327 118 S CA 0.000 58.222 58.200 0.036 0.000 1.107 118 S CB 0.000 63.220 63.200 0.034 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517