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 2cwq_1_C DATA FIRST_RESID 6 DATA SEQUENCE ERVLQAXAEN LGEGLPRAIP LLAEKAPGLL LEHGRSWTYA XPEKGALDEK DATA SEQUENCE TRTLILLGIA LATGSEACVK AXAHRAKRLG LSKEALLETL KIARQAQANA DATA SEQUENCE VLGHAAPLLE VL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.594 176.600 -0.011 0.000 1.382 6 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 6 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 7 R N -0.049 120.444 120.500 -0.011 0.000 2.246 7 R HA 0.147 4.487 4.340 0.000 0.000 0.199 7 R C 1.368 177.653 176.300 -0.024 0.000 0.984 7 R CA 1.146 57.236 56.100 -0.016 0.000 1.015 7 R CB -0.176 30.115 30.300 -0.014 0.000 0.930 7 R HN 0.145 nan 8.270 nan 0.000 0.475 8 V N 0.995 120.897 119.914 -0.019 0.000 2.591 8 V HA -0.108 4.012 4.120 0.000 0.000 0.249 8 V C 2.042 178.118 176.094 -0.029 0.000 1.053 8 V CA 1.229 63.514 62.300 -0.025 0.000 1.068 8 V CB -0.263 31.557 31.823 -0.005 0.000 0.689 8 V HN 0.320 nan 8.190 nan 0.000 0.462 9 L N -0.089 121.122 121.223 -0.020 0.000 2.072 9 L HA -0.072 4.268 4.340 0.000 0.000 0.205 9 L C 2.482 179.333 176.870 -0.032 0.000 1.079 9 L CA 1.808 56.634 54.840 -0.023 0.000 0.752 9 L CB -0.716 41.333 42.059 -0.016 0.000 0.906 9 L HN 0.199 nan 8.230 nan 0.000 0.436 10 Q N 0.830 120.613 119.800 -0.028 0.000 2.050 10 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 10 Q C 1.377 177.354 176.000 -0.038 0.000 0.980 10 Q CA 1.173 56.958 55.803 -0.029 0.000 0.840 10 Q CB -1.061 27.663 28.738 -0.023 0.000 0.898 10 Q HN 0.618 nan 8.270 nan 0.000 0.424 14 E N 1.187 121.364 120.200 -0.038 0.000 2.012 14 E HA -0.235 4.115 4.350 0.000 0.000 0.197 14 E C 1.346 177.933 176.600 -0.023 0.000 1.007 14 E CA 1.837 58.220 56.400 -0.029 0.000 0.816 14 E CB -0.214 29.466 29.700 -0.034 0.000 0.762 14 E HN 0.810 nan 8.360 nan 0.000 0.451 15 N N -0.344 118.334 118.700 -0.037 0.000 2.383 15 N HA -0.007 4.733 4.740 0.000 0.000 0.192 15 N C 1.079 176.586 175.510 -0.004 0.000 1.141 15 N CA 0.363 53.399 53.050 -0.023 0.000 0.851 15 N CB 0.287 38.747 38.487 -0.045 0.000 0.976 15 N HN 0.136 nan 8.380 nan 0.000 0.465 16 L N -1.913 119.304 121.223 -0.010 0.000 2.766 16 L HA 0.407 4.747 4.340 0.000 0.000 0.241 16 L C 1.493 178.360 176.870 -0.005 0.000 1.080 16 L CA 0.218 55.061 54.840 0.005 0.000 0.909 16 L CB -0.295 41.743 42.059 -0.034 0.000 1.277 16 L HN 0.333 nan 8.230 nan 0.000 0.510 17 G N 1.167 109.958 108.800 -0.015 0.000 2.651 17 G HA2 -0.406 3.555 3.960 0.000 0.000 0.315 17 G HA3 -0.406 3.555 3.960 0.000 0.000 0.315 17 G C 0.835 175.677 174.900 -0.096 0.000 1.258 17 G CA 0.664 45.754 45.100 -0.017 0.000 1.002 17 G HN 0.272 nan 8.290 nan 0.000 0.551 18 E N 2.033 122.160 120.200 -0.122 0.000 2.401 18 E HA -0.042 4.308 4.350 0.000 0.000 0.199 18 E C 2.418 178.719 176.600 -0.498 0.000 1.023 18 E CA 1.369 57.636 56.400 -0.222 0.000 0.859 18 E CB -0.796 28.857 29.700 -0.078 0.000 0.780 18 E HN 0.670 nan 8.360 nan 0.000 0.523 19 G N 0.623 108.972 108.800 -0.752 0.000 3.141 19 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 19 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 19 G C 0.439 175.207 174.900 -0.221 0.000 1.170 19 G CA -0.427 44.305 45.100 -0.615 0.000 0.769 19 G HN 0.124 nan 8.290 nan 0.000 0.546 20 L N 1.955 123.078 121.223 -0.166 0.000 2.477 20 L HA 0.358 4.698 4.340 0.000 0.000 0.272 20 L C -2.035 174.788 176.870 -0.079 0.000 1.157 20 L CA -1.594 53.190 54.840 -0.093 0.000 0.889 20 L CB 0.459 42.472 42.059 -0.077 0.000 1.158 20 L HN -0.146 nan 8.230 nan 0.000 0.473 21 P HA 0.035 nan 4.420 nan 0.000 0.266 21 P C 0.122 177.393 177.300 -0.048 0.000 1.195 21 P CA -0.055 63.017 63.100 -0.046 0.000 0.768 21 P CB 0.447 32.124 31.700 -0.038 0.000 0.838 22 R N 3.418 123.894 120.500 -0.040 0.000 2.159 22 R HA -0.187 4.153 4.340 0.000 0.000 0.237 22 R C 1.517 177.796 176.300 -0.035 0.000 1.131 22 R CA 1.827 57.906 56.100 -0.035 0.000 0.982 22 R CB -0.619 29.664 30.300 -0.027 0.000 0.868 22 R HN 0.524 nan 8.270 nan 0.000 0.453 23 A N 1.023 123.819 122.820 -0.039 0.000 2.066 23 A HA -0.018 4.302 4.320 0.000 0.000 0.218 23 A C 1.955 179.507 177.584 -0.054 0.000 1.157 23 A CA 0.568 52.579 52.037 -0.043 0.000 0.670 23 A CB -0.167 18.804 19.000 -0.047 0.000 0.804 23 A HN 0.253 nan 8.150 nan 0.000 0.453 24 I N 0.228 120.761 120.570 -0.061 0.000 2.202 24 I HA -0.117 4.053 4.170 0.000 0.000 0.242 24 I C -0.445 175.647 176.117 -0.042 0.000 1.091 24 I CA 1.183 62.444 61.300 -0.064 0.000 1.368 24 I CB -2.323 35.639 38.000 -0.065 0.000 1.058 24 I HN 0.134 nan 8.210 nan 0.000 0.410 25 P HA -0.097 nan 4.420 nan 0.000 0.217 25 P C 2.280 179.566 177.300 -0.023 0.000 1.150 25 P CA 1.168 64.251 63.100 -0.027 0.000 0.832 25 P CB 0.021 31.705 31.700 -0.026 0.000 0.787 26 L N -1.561 119.647 121.223 -0.025 0.000 2.079 26 L HA -0.188 4.152 4.340 0.000 0.000 0.210 26 L C 2.426 179.285 176.870 -0.019 0.000 1.081 26 L CA 1.346 56.174 54.840 -0.020 0.000 0.752 26 L CB -0.906 41.141 42.059 -0.021 0.000 0.896 26 L HN -0.018 nan 8.230 nan 0.000 0.433 27 L N -0.697 120.511 121.223 -0.025 0.000 2.056 27 L HA -0.197 4.143 4.340 0.000 0.000 0.207 27 L C 2.875 179.739 176.870 -0.011 0.000 1.078 27 L CA 1.138 55.966 54.840 -0.020 0.000 0.749 27 L CB -0.664 41.377 42.059 -0.030 0.000 0.901 27 L HN 0.254 nan 8.230 nan 0.000 0.433 28 A N -0.512 122.300 122.820 -0.013 0.000 1.940 28 A HA -0.274 4.046 4.320 0.000 0.000 0.219 28 A C 2.280 179.861 177.584 -0.006 0.000 1.176 28 A CA 2.022 54.055 52.037 -0.007 0.000 0.631 28 A CB -0.486 18.508 19.000 -0.010 0.000 0.814 28 A HN 0.486 nan 8.150 nan 0.000 0.446 29 E N -0.479 119.715 120.200 -0.009 0.000 2.046 29 E HA -0.128 4.223 4.350 0.000 0.000 0.190 29 E C 1.640 178.237 176.600 -0.005 0.000 0.982 29 E CA 1.252 57.648 56.400 -0.007 0.000 0.800 29 E CB -0.006 29.689 29.700 -0.009 0.000 0.756 29 E HN 0.639 nan 8.360 nan 0.000 0.449 30 K N -1.189 119.207 120.400 -0.006 0.000 2.367 30 K HA 0.247 4.567 4.320 0.000 0.000 0.195 30 K C 0.165 176.764 176.600 -0.002 0.000 1.060 30 K CA 0.437 56.722 56.287 -0.004 0.000 1.022 30 K CB 1.439 33.935 32.500 -0.005 0.000 0.894 30 K HN -0.058 nan 8.250 nan 0.000 0.540 31 A N 1.950 124.769 122.820 -0.001 0.000 3.410 31 A HA 0.245 4.565 4.320 0.000 0.000 0.276 31 A C -2.206 175.382 177.584 0.007 0.000 0.995 31 A CA -0.904 51.135 52.037 0.003 0.000 0.934 31 A CB 0.333 19.334 19.000 0.002 0.000 1.191 31 A HN -0.101 nan 8.150 nan 0.000 0.511 32 P HA -0.184 nan 4.420 nan 0.000 0.217 32 P C 1.649 178.961 177.300 0.019 0.000 1.148 32 P CA 2.076 65.183 63.100 0.011 0.000 0.828 32 P CB 0.073 31.777 31.700 0.007 0.000 0.783 33 G N 0.253 109.064 108.800 0.018 0.000 2.422 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 33 G C 1.501 176.421 174.900 0.034 0.000 1.140 33 G CA 0.393 45.507 45.100 0.022 0.000 0.775 33 G HN 0.237 nan 8.290 nan 0.000 0.545 34 L N 0.090 121.333 121.223 0.034 0.000 2.109 34 L HA 0.201 4.541 4.340 0.000 0.000 0.207 34 L C 2.428 179.344 176.870 0.077 0.000 1.086 34 L CA 1.150 56.019 54.840 0.048 0.000 0.760 34 L CB -0.520 41.557 42.059 0.030 0.000 0.910 34 L HN 0.175 nan 8.230 nan 0.000 0.437 35 L N -0.969 120.290 121.223 0.060 0.000 2.083 35 L HA -0.157 4.183 4.340 0.000 0.000 0.209 35 L C 2.245 179.185 176.870 0.116 0.000 1.083 35 L CA 1.727 56.619 54.840 0.086 0.000 0.752 35 L CB -0.533 41.551 42.059 0.042 0.000 0.899 35 L HN 0.269 nan 8.230 nan 0.000 0.433 36 L N -0.800 120.467 121.223 0.073 0.000 2.056 36 L HA -0.167 4.173 4.340 0.000 0.000 0.207 36 L C 2.545 179.458 176.870 0.072 0.000 1.078 36 L CA 1.310 56.185 54.840 0.059 0.000 0.749 36 L CB -0.519 41.562 42.059 0.037 0.000 0.901 36 L HN 0.318 nan 8.230 nan 0.000 0.433 37 E N -0.070 120.180 120.200 0.082 0.000 2.077 37 E HA -0.292 4.058 4.350 0.000 0.000 0.193 37 E C 2.042 178.715 176.600 0.121 0.000 0.989 37 E CA 1.602 58.051 56.400 0.083 0.000 0.800 37 E CB -0.150 29.593 29.700 0.073 0.000 0.746 37 E HN 0.467 nan 8.360 nan 0.000 0.452 38 H N -0.682 118.432 119.070 0.072 0.000 2.290 38 H HA -0.038 4.519 4.556 0.000 0.000 0.298 38 H C 1.918 177.338 175.328 0.153 0.000 1.087 38 H CA 2.551 58.667 56.048 0.112 0.000 1.291 38 H CB -0.752 29.063 29.762 0.089 0.000 1.369 38 H HN 0.237 nan 8.280 nan 0.000 0.492 39 G N 0.146 108.931 108.800 -0.025 0.000 2.422 39 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 39 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 39 G C 1.896 176.803 174.900 0.013 0.000 1.146 39 G CA 0.650 45.702 45.100 -0.081 0.000 0.769 39 G HN 0.428 nan 8.290 nan 0.000 0.547 40 R N 0.737 121.265 120.500 0.046 0.000 2.066 40 R HA -0.099 4.241 4.340 0.000 0.000 0.232 40 R C 2.999 179.373 176.300 0.122 0.000 1.131 40 R CA 1.883 58.029 56.100 0.076 0.000 0.955 40 R CB -0.285 30.050 30.300 0.058 0.000 0.851 40 R HN 0.492 nan 8.270 nan 0.000 0.432 41 S N 0.108 115.874 115.700 0.109 0.000 2.383 41 S HA -0.174 4.296 4.470 0.000 0.000 0.227 41 S C 1.870 176.577 174.600 0.179 0.000 1.026 41 S CA 0.804 59.092 58.200 0.145 0.000 0.981 41 S CB -0.868 62.393 63.200 0.102 0.000 0.818 41 S HN 0.537 nan 8.310 nan 0.000 0.472 42 W N 3.687 124.937 121.300 -0.083 0.000 2.333 42 W HA -0.217 4.443 4.660 0.000 0.000 0.316 42 W C 2.485 178.976 176.519 -0.046 0.000 1.215 42 W CA 2.866 60.148 57.345 -0.105 0.000 1.278 42 W CB -1.262 28.055 29.460 -0.239 0.000 1.154 42 W HN 0.568 nan 8.180 nan 0.000 0.486 43 T N -1.827 112.927 114.554 0.333 0.000 2.833 43 T HA -0.319 4.032 4.350 0.000 0.000 0.269 43 T C 1.697 176.465 174.700 0.114 0.000 1.054 43 T CA 1.571 63.802 62.100 0.218 0.000 1.135 43 T CB -1.319 67.637 68.868 0.145 0.000 0.869 43 T HN 0.277 nan 8.240 nan 0.000 0.466 44 Y N 3.025 123.352 120.300 0.045 0.000 2.242 44 Y HA 0.363 4.913 4.550 0.000 0.000 0.291 44 Y C 1.564 177.453 175.900 -0.019 0.000 1.137 44 Y CA -0.059 58.048 58.100 0.011 0.000 1.181 44 Y CB -0.866 37.597 38.460 0.005 0.000 0.989 44 Y HN 0.429 nan 8.280 nan 0.000 0.527 48 E N 0.942 121.152 120.200 0.018 0.000 2.413 48 E HA 0.094 4.444 4.350 0.000 0.000 0.263 48 E C -0.420 176.182 176.600 0.004 0.000 1.015 48 E CA 0.014 56.424 56.400 0.017 0.000 0.916 48 E CB 0.250 29.961 29.700 0.017 0.000 0.947 48 E HN 0.287 nan 8.360 nan 0.000 0.440 49 K N 0.767 121.169 120.400 0.003 0.000 3.419 49 K HA -0.221 4.099 4.320 0.000 0.000 0.272 49 K C 0.098 176.690 176.600 -0.013 0.000 0.973 49 K CA 0.239 56.524 56.287 -0.003 0.000 0.749 49 K CB -1.493 31.006 32.500 -0.002 0.000 1.403 49 K HN 0.714 nan 8.250 nan 0.000 0.456 50 G N -0.007 108.782 108.800 -0.019 0.000 2.849 50 G HA2 0.580 4.540 3.960 0.000 0.000 0.174 50 G HA3 0.580 4.540 3.960 0.000 0.000 0.174 50 G C 0.949 175.829 174.900 -0.033 0.000 1.370 50 G CA 0.005 45.084 45.100 -0.035 0.000 1.040 50 G HN 0.266 nan 8.290 nan 0.000 0.582 51 A N -1.404 121.390 122.820 -0.044 0.000 1.970 51 A HA 0.449 4.770 4.320 0.000 0.000 0.216 51 A C 0.913 178.479 177.584 -0.030 0.000 1.170 51 A CA 0.633 52.648 52.037 -0.037 0.000 0.645 51 A CB -0.369 18.605 19.000 -0.045 0.000 0.816 51 A HN 0.327 nan 8.150 nan 0.000 0.447 52 L N 0.509 121.712 121.223 -0.032 0.000 2.354 52 L HA 0.412 4.752 4.340 0.000 0.000 0.269 52 L C -1.061 175.802 176.870 -0.013 0.000 1.005 52 L CA -1.266 53.559 54.840 -0.024 0.000 0.819 52 L CB 1.868 43.908 42.059 -0.031 0.000 1.311 52 L HN 0.288 nan 8.230 nan 0.000 0.423 53 D N -0.271 120.126 120.400 -0.005 0.000 2.358 53 D HA 0.044 4.684 4.640 0.000 0.000 0.244 53 D C 0.636 176.945 176.300 0.015 0.000 1.163 53 D CA -0.501 53.503 54.000 0.006 0.000 0.945 53 D CB 0.824 41.627 40.800 0.006 0.000 1.152 53 D HN 0.364 nan 8.370 nan 0.000 0.451 54 E N -0.058 120.160 120.200 0.028 0.000 2.209 54 E HA -0.217 4.133 4.350 0.000 0.000 0.196 54 E C 1.604 178.231 176.600 0.044 0.000 0.993 54 E CA 0.899 57.328 56.400 0.048 0.000 0.819 54 E CB -0.152 29.583 29.700 0.058 0.000 0.745 54 E HN 0.689 nan 8.360 nan 0.000 0.477 55 K N 0.479 120.897 120.400 0.029 0.000 2.001 55 K HA -0.101 4.219 4.320 0.000 0.000 0.208 55 K C 2.048 178.659 176.600 0.019 0.000 1.048 55 K CA 1.788 58.090 56.287 0.025 0.000 0.932 55 K CB -0.115 32.394 32.500 0.016 0.000 0.715 55 K HN -0.055 nan 8.250 nan 0.000 0.437 56 T N 1.048 115.608 114.554 0.010 0.000 2.746 56 T HA -0.093 4.257 4.350 0.000 0.000 0.267 56 T C 1.881 176.579 174.700 -0.003 0.000 1.039 56 T CA 1.389 63.489 62.100 0.001 0.000 1.142 56 T CB -0.183 68.680 68.868 -0.007 0.000 0.866 56 T HN 0.322 nan 8.240 nan 0.000 0.444 57 R N 0.612 121.112 120.500 -0.000 0.000 2.083 57 R HA -0.079 4.261 4.340 0.000 0.000 0.237 57 R C 2.793 179.096 176.300 0.006 0.000 1.137 57 R CA 1.783 57.875 56.100 -0.013 0.000 0.951 57 R CB -0.770 29.530 30.300 0.000 0.000 0.851 57 R HN 0.322 nan 8.270 nan 0.000 0.434 58 T N 1.597 116.178 114.554 0.045 0.000 2.746 58 T HA -0.074 4.276 4.350 0.000 0.000 0.267 58 T C 1.863 176.588 174.700 0.041 0.000 1.039 58 T CA 1.022 63.162 62.100 0.067 0.000 1.142 58 T CB -0.122 68.794 68.868 0.080 0.000 0.866 58 T HN 0.134 nan 8.240 nan 0.000 0.444 59 L N 0.118 121.355 121.223 0.024 0.000 2.141 59 L HA 0.010 4.350 4.340 0.000 0.000 0.209 59 L C 2.418 179.292 176.870 0.006 0.000 1.094 59 L CA 1.055 55.905 54.840 0.016 0.000 0.763 59 L CB -0.590 41.475 42.059 0.010 0.000 0.908 59 L HN 0.275 nan 8.230 nan 0.000 0.437 60 I N -0.222 120.344 120.570 -0.006 0.000 2.202 60 I HA -0.292 3.878 4.170 0.000 0.000 0.242 60 I C 2.410 178.516 176.117 -0.020 0.000 1.091 60 I CA 1.264 62.553 61.300 -0.019 0.000 1.368 60 I CB -0.172 37.805 38.000 -0.037 0.000 1.058 60 I HN 0.189 nan 8.210 nan 0.000 0.410 61 L N -0.146 121.063 121.223 -0.022 0.000 2.083 61 L HA -0.222 4.118 4.340 0.000 0.000 0.209 61 L C 2.521 179.402 176.870 0.020 0.000 1.083 61 L CA 0.892 55.722 54.840 -0.016 0.000 0.752 61 L CB -0.516 41.538 42.059 -0.010 0.000 0.899 61 L HN 0.280 nan 8.230 nan 0.000 0.433 62 L N 0.132 121.373 121.223 0.031 0.000 2.027 62 L HA -0.051 4.289 4.340 0.000 0.000 0.206 62 L C 2.375 179.260 176.870 0.025 0.000 1.074 62 L CA 2.140 57.003 54.840 0.038 0.000 0.745 62 L CB -1.183 40.900 42.059 0.039 0.000 0.898 62 L HN 0.129 nan 8.230 nan 0.000 0.433 63 G N -0.166 108.643 108.800 0.015 0.000 2.446 63 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 63 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 63 G C 1.653 176.558 174.900 0.009 0.000 1.168 63 G CA 1.303 46.409 45.100 0.010 0.000 0.771 63 G HN 0.481 nan 8.290 nan 0.000 0.551 64 I N 1.389 121.962 120.570 0.005 0.000 2.179 64 I HA -0.173 3.998 4.170 0.000 0.000 0.242 64 I C 3.310 179.435 176.117 0.014 0.000 1.088 64 I CA 0.998 62.300 61.300 0.005 0.000 1.357 64 I CB -0.234 37.762 38.000 -0.006 0.000 1.051 64 I HN 0.244 nan 8.210 nan 0.000 0.409 65 A N 0.814 123.647 122.820 0.021 0.000 1.908 65 A HA -0.186 4.135 4.320 0.000 0.000 0.218 65 A C 2.295 179.895 177.584 0.027 0.000 1.181 65 A CA 1.571 53.626 52.037 0.030 0.000 0.627 65 A CB -0.866 18.161 19.000 0.045 0.000 0.818 65 A HN 0.396 nan 8.150 nan 0.000 0.445 66 L N -1.048 120.190 121.223 0.024 0.000 2.056 66 L HA -0.140 4.200 4.340 0.000 0.000 0.207 66 L C 3.059 179.940 176.870 0.018 0.000 1.078 66 L CA 0.999 55.852 54.840 0.021 0.000 0.749 66 L CB -0.461 41.609 42.059 0.020 0.000 0.901 66 L HN 0.422 nan 8.230 nan 0.000 0.433 67 A N -0.205 122.625 122.820 0.016 0.000 1.969 67 A HA -0.163 4.157 4.320 0.000 0.000 0.218 67 A C 2.261 179.855 177.584 0.016 0.000 1.169 67 A CA 1.979 54.025 52.037 0.015 0.000 0.635 67 A CB -0.741 18.267 19.000 0.014 0.000 0.810 67 A HN 0.503 nan 8.150 nan 0.000 0.445 68 T N -4.575 109.989 114.554 0.016 0.000 3.086 68 T HA 0.405 4.755 4.350 0.000 0.000 0.250 68 T C 1.283 175.992 174.700 0.016 0.000 1.074 68 T CA 0.977 63.087 62.100 0.016 0.000 0.988 68 T CB 0.038 68.915 68.868 0.016 0.000 0.988 68 T HN 1.641 nan 8.240 nan 0.000 0.530 69 G N 1.345 110.155 108.800 0.017 0.000 2.198 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 69 G C 0.150 175.061 174.900 0.018 0.000 1.025 69 G CA 0.256 45.365 45.100 0.016 0.000 0.769 69 G HN 0.888 nan 8.290 nan 0.000 0.507 70 S N -0.277 115.437 115.700 0.022 0.000 2.494 70 S HA 0.376 4.846 4.470 0.000 0.000 0.312 70 S C 1.416 176.033 174.600 0.029 0.000 1.121 70 S CA 0.673 58.889 58.200 0.025 0.000 1.068 70 S CB 0.723 63.941 63.200 0.031 0.000 1.141 70 S HN 0.561 nan 8.310 nan 0.000 0.527 71 E N 4.735 124.949 120.200 0.023 0.000 2.085 71 E HA -0.185 4.165 4.350 0.000 0.000 0.194 71 E C 1.985 178.602 176.600 0.029 0.000 0.994 71 E CA 1.507 57.922 56.400 0.025 0.000 0.801 71 E CB -0.295 29.416 29.700 0.018 0.000 0.743 71 E HN 0.863 nan 8.360 nan 0.000 0.453 72 A N 0.213 123.047 122.820 0.023 0.000 1.933 72 A HA -0.193 4.127 4.320 0.000 0.000 0.218 72 A C 2.423 180.032 177.584 0.042 0.000 1.175 72 A CA 1.492 53.541 52.037 0.021 0.000 0.628 72 A CB -0.754 18.253 19.000 0.011 0.000 0.814 72 A HN 0.552 nan 8.150 nan 0.000 0.444 73 C N -1.545 117.788 119.300 0.054 0.000 2.467 73 C HA 0.050 4.510 4.460 0.000 0.000 0.279 73 C C 2.679 177.717 174.990 0.081 0.000 1.347 73 C CA 0.599 59.665 59.018 0.080 0.000 1.748 73 C CB -1.084 26.704 27.740 0.081 0.000 1.977 73 C HN 0.442 nan 8.230 nan 0.000 0.501 74 V N 1.457 121.410 119.914 0.065 0.000 2.261 74 V HA -0.246 3.874 4.120 0.000 0.000 0.246 74 V C 2.600 178.748 176.094 0.091 0.000 1.047 74 V CA 2.136 64.476 62.300 0.067 0.000 1.015 74 V CB -0.645 31.208 31.823 0.051 0.000 0.642 74 V HN 0.561 nan 8.190 nan 0.000 0.446 75 K N 0.231 120.685 120.400 0.091 0.000 2.026 75 K HA -0.075 4.245 4.320 0.000 0.000 0.208 75 K C 1.266 177.971 176.600 0.175 0.000 1.048 75 K CA 1.117 57.487 56.287 0.139 0.000 0.929 75 K CB -0.288 32.254 32.500 0.070 0.000 0.713 75 K HN 0.477 nan 8.250 nan 0.000 0.439 79 H N 0.428 119.515 119.070 0.028 0.000 2.389 79 H HA -0.005 4.551 4.556 0.000 0.000 0.299 79 H C 2.107 177.449 175.328 0.023 0.000 1.081 79 H CA 1.947 58.008 56.048 0.021 0.000 1.345 79 H CB 0.030 29.802 29.762 0.016 0.000 1.393 79 H HN 0.500 nan 8.280 nan 0.000 0.520 80 R N 1.199 121.790 120.500 0.153 0.000 2.073 80 R HA -0.065 4.275 4.340 0.000 0.000 0.234 80 R C 2.254 178.596 176.300 0.070 0.000 1.134 80 R CA 1.593 57.753 56.100 0.100 0.000 0.952 80 R CB -0.833 29.537 30.300 0.116 0.000 0.850 80 R HN 0.282 nan 8.270 nan 0.000 0.433 81 A N 1.019 123.876 122.820 0.062 0.000 1.902 81 A HA -0.140 4.180 4.320 0.000 0.000 0.217 81 A C 1.908 179.502 177.584 0.016 0.000 1.181 81 A CA 1.712 53.772 52.037 0.038 0.000 0.623 81 A CB -0.459 18.559 19.000 0.030 0.000 0.818 81 A HN 0.255 nan 8.150 nan 0.000 0.443 82 K N -0.116 120.281 120.400 -0.004 0.000 2.097 82 K HA -0.069 4.251 4.320 0.000 0.000 0.206 82 K C 2.035 178.633 176.600 -0.003 0.000 1.049 82 K CA 1.144 57.417 56.287 -0.023 0.000 0.933 82 K CB -0.365 32.092 32.500 -0.073 0.000 0.717 82 K HN 0.517 nan 8.250 nan 0.000 0.442 83 R N 0.523 121.033 120.500 0.016 0.000 2.115 83 R HA 0.043 4.383 4.340 0.000 0.000 0.230 83 R C 2.272 178.582 176.300 0.018 0.000 1.111 83 R CA 0.672 56.784 56.100 0.021 0.000 0.976 83 R CB -0.262 30.058 30.300 0.033 0.000 0.870 83 R HN 0.154 nan 8.270 nan 0.000 0.445 84 L N -0.156 121.080 121.223 0.022 0.000 2.552 84 L HA 0.089 4.429 4.340 0.000 0.000 0.227 84 L C 1.049 177.927 176.870 0.014 0.000 1.146 84 L CA 0.586 55.438 54.840 0.021 0.000 0.858 84 L CB -0.111 41.966 42.059 0.031 0.000 0.969 84 L HN 0.449 nan 8.230 nan 0.000 0.451 85 G N 0.317 109.122 108.800 0.009 0.000 2.137 85 G HA2 -0.246 3.714 3.960 0.000 0.000 0.237 85 G HA3 -0.246 3.714 3.960 0.000 0.000 0.237 85 G C -0.083 174.819 174.900 0.004 0.000 1.002 85 G CA -0.438 44.664 45.100 0.004 0.000 0.702 85 G HN 0.087 nan 8.290 nan 0.000 0.515 86 L N 1.754 122.981 121.223 0.006 0.000 2.456 86 L HA 0.492 4.832 4.340 0.000 0.000 0.272 86 L C 1.555 178.425 176.870 0.000 0.000 1.189 86 L CA 0.528 55.371 54.840 0.006 0.000 0.846 86 L CB 1.004 43.070 42.059 0.010 0.000 1.111 86 L HN 0.622 nan 8.230 nan 0.000 0.475 87 S N 2.733 118.433 115.700 0.000 0.000 2.585 87 S HA 0.145 4.615 4.470 0.000 0.000 0.273 87 S C 1.114 175.712 174.600 -0.004 0.000 1.339 87 S CA -0.302 57.897 58.200 -0.002 0.000 1.028 87 S CB 0.579 63.779 63.200 -0.001 0.000 0.906 87 S HN 0.689 nan 8.310 nan 0.000 0.528 88 K N 1.004 121.400 120.400 -0.006 0.000 2.103 88 K HA -0.180 4.140 4.320 0.000 0.000 0.207 88 K C 1.560 178.158 176.600 -0.004 0.000 1.048 88 K CA 1.869 58.151 56.287 -0.007 0.000 0.930 88 K CB -0.283 32.212 32.500 -0.008 0.000 0.716 88 K HN 0.729 nan 8.250 nan 0.000 0.444 89 E N 0.396 120.594 120.200 -0.003 0.000 2.077 89 E HA -0.131 4.219 4.350 0.000 0.000 0.193 89 E C 1.833 178.433 176.600 -0.000 0.000 0.989 89 E CA 1.400 57.799 56.400 -0.001 0.000 0.800 89 E CB -0.246 29.454 29.700 -0.001 0.000 0.746 89 E HN 0.456 nan 8.360 nan 0.000 0.452 90 A N 0.340 123.160 122.820 0.000 0.000 1.930 90 A HA -0.114 4.206 4.320 0.000 0.000 0.217 90 A C 2.141 179.726 177.584 0.003 0.000 1.175 90 A CA 1.055 53.093 52.037 0.002 0.000 0.627 90 A CB -0.535 18.467 19.000 0.003 0.000 0.815 90 A HN 0.195 nan 8.150 nan 0.000 0.443 91 L N -0.917 120.308 121.223 0.002 0.000 2.131 91 L HA -0.054 4.287 4.340 0.000 0.000 0.206 91 L C 2.419 179.291 176.870 0.003 0.000 1.087 91 L CA 0.651 55.493 54.840 0.003 0.000 0.767 91 L CB -0.391 41.668 42.059 -0.001 0.000 0.917 91 L HN 0.329 nan 8.230 nan 0.000 0.441 92 L N -0.384 120.839 121.223 0.001 0.000 2.156 92 L HA -0.172 4.168 4.340 0.000 0.000 0.208 92 L C 2.536 179.408 176.870 0.002 0.000 1.095 92 L CA 1.006 55.847 54.840 0.001 0.000 0.770 92 L CB -0.287 41.772 42.059 0.000 0.000 0.914 92 L HN 0.316 nan 8.230 nan 0.000 0.439 93 E N -0.277 119.924 120.200 0.002 0.000 2.106 93 E HA -0.184 4.166 4.350 0.000 0.000 0.192 93 E C 1.938 178.540 176.600 0.003 0.000 0.984 93 E CA 1.548 57.949 56.400 0.002 0.000 0.806 93 E CB 0.170 29.871 29.700 0.001 0.000 0.750 93 E HN 0.317 nan 8.360 nan 0.000 0.458 94 T N 1.383 115.940 114.554 0.004 0.000 2.788 94 T HA -0.165 4.185 4.350 0.000 0.000 0.268 94 T C 1.710 176.414 174.700 0.007 0.000 1.044 94 T CA 1.135 63.239 62.100 0.006 0.000 1.139 94 T CB -0.227 68.646 68.868 0.008 0.000 0.867 94 T HN 0.146 nan 8.240 nan 0.000 0.454 95 L N 1.205 122.433 121.223 0.007 0.000 2.056 95 L HA 0.015 4.355 4.340 0.000 0.000 0.207 95 L C 2.124 178.998 176.870 0.007 0.000 1.078 95 L CA 1.816 56.661 54.840 0.008 0.000 0.749 95 L CB -0.472 41.592 42.059 0.008 0.000 0.901 95 L HN 0.057 nan 8.230 nan 0.000 0.433 96 K N -0.385 120.018 120.400 0.005 0.000 2.097 96 K HA -0.105 4.215 4.320 0.000 0.000 0.206 96 K C 2.077 178.679 176.600 0.004 0.000 1.049 96 K CA 1.840 58.130 56.287 0.005 0.000 0.933 96 K CB -0.284 32.218 32.500 0.003 0.000 0.717 96 K HN 0.379 nan 8.250 nan 0.000 0.442 97 I N 0.820 121.392 120.570 0.004 0.000 2.252 97 I HA -0.251 3.919 4.170 0.000 0.000 0.245 97 I C 2.462 178.582 176.117 0.005 0.000 1.102 97 I CA 0.992 62.294 61.300 0.003 0.000 1.385 97 I CB -0.332 37.669 38.000 0.002 0.000 1.064 97 I HN 0.149 nan 8.210 nan 0.000 0.414 98 A N 0.812 123.636 122.820 0.006 0.000 1.930 98 A HA -0.230 4.090 4.320 0.000 0.000 0.217 98 A C 2.420 180.010 177.584 0.009 0.000 1.175 98 A CA 1.664 53.706 52.037 0.008 0.000 0.627 98 A CB -0.600 18.406 19.000 0.010 0.000 0.815 98 A HN 0.363 nan 8.150 nan 0.000 0.443 99 R N -0.668 119.837 120.500 0.009 0.000 2.081 99 R HA -0.215 4.125 4.340 0.000 0.000 0.235 99 R C 2.332 178.637 176.300 0.009 0.000 1.131 99 R CA 1.972 58.077 56.100 0.009 0.000 0.960 99 R CB -0.288 30.016 30.300 0.008 0.000 0.856 99 R HN 0.518 nan 8.270 nan 0.000 0.436 100 Q N 0.216 120.020 119.800 0.007 0.000 2.119 100 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 100 Q C 1.824 177.829 176.000 0.007 0.000 0.972 100 Q CA 1.929 57.736 55.803 0.006 0.000 0.847 100 Q CB -0.220 28.520 28.738 0.004 0.000 0.903 100 Q HN 0.453 nan 8.270 nan 0.000 0.433 101 A N 0.119 122.943 122.820 0.007 0.000 1.908 101 A HA -0.221 4.100 4.320 0.000 0.000 0.218 101 A C 2.027 179.620 177.584 0.015 0.000 1.181 101 A CA 1.593 53.634 52.037 0.008 0.000 0.627 101 A CB -0.572 18.432 19.000 0.007 0.000 0.818 101 A HN 0.414 nan 8.150 nan 0.000 0.445 102 Q N -0.614 119.196 119.800 0.017 0.000 2.119 102 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 102 Q C 2.409 178.426 176.000 0.028 0.000 0.972 102 Q CA 1.519 57.337 55.803 0.025 0.000 0.847 102 Q CB -0.661 28.090 28.738 0.020 0.000 0.903 102 Q HN 0.668 nan 8.270 nan 0.000 0.433 103 A N 1.567 124.399 122.820 0.020 0.000 1.898 103 A HA -0.178 4.142 4.320 0.000 0.000 0.216 103 A C 1.865 179.462 177.584 0.022 0.000 1.181 103 A CA 1.366 53.415 52.037 0.020 0.000 0.620 103 A CB -0.447 18.561 19.000 0.013 0.000 0.819 103 A HN 0.297 nan 8.150 nan 0.000 0.442 104 N N 0.827 119.536 118.700 0.015 0.000 2.094 104 N HA -0.159 4.581 4.740 0.000 0.000 0.191 104 N C 1.804 177.320 175.510 0.011 0.000 1.023 104 N CA 1.713 54.768 53.050 0.008 0.000 0.857 104 N CB -0.631 37.856 38.487 -0.000 0.000 1.013 104 N HN 0.478 nan 8.380 nan 0.000 0.426 105 A N 0.498 123.334 122.820 0.027 0.000 1.972 105 A HA -0.056 4.264 4.320 0.000 0.000 0.219 105 A C 2.471 180.132 177.584 0.129 0.000 1.169 105 A CA 1.086 53.154 52.037 0.051 0.000 0.635 105 A CB -0.589 18.467 19.000 0.092 0.000 0.810 105 A HN 0.122 nan 8.150 nan 0.000 0.446 106 V N 0.047 120.026 119.914 0.108 0.000 2.358 106 V HA -0.224 3.896 4.120 0.000 0.000 0.246 106 V C 2.513 178.660 176.094 0.088 0.000 1.047 106 V CA 1.803 64.173 62.300 0.117 0.000 1.035 106 V CB -0.664 31.197 31.823 0.062 0.000 0.658 106 V HN 0.580 nan 8.190 nan 0.000 0.452 107 L N 0.351 121.600 121.223 0.044 0.000 2.093 107 L HA -0.062 4.278 4.340 0.000 0.000 0.208 107 L C 2.629 179.501 176.870 0.004 0.000 1.085 107 L CA 1.608 56.462 54.840 0.022 0.000 0.755 107 L CB -1.125 40.939 42.059 0.008 0.000 0.904 107 L HN 0.480 nan 8.230 nan 0.000 0.435 108 G N -1.243 107.539 108.800 -0.030 0.000 2.432 108 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 108 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 108 G C 1.095 175.901 174.900 -0.157 0.000 1.135 108 G CA 0.588 45.621 45.100 -0.112 0.000 0.767 108 G HN 0.472 nan 8.290 nan 0.000 0.550 109 H N -0.350 118.720 119.070 -0.000 0.000 2.539 109 H HA 0.443 4.999 4.556 0.000 0.000 0.267 109 H C 2.370 177.698 175.328 -0.000 0.000 0.982 109 H CA 0.312 56.360 56.048 -0.000 0.000 1.146 109 H CB 0.561 30.323 29.762 0.000 0.000 1.382 109 H HN 0.390 nan 8.280 nan 0.000 0.577 110 A N 0.508 123.381 122.820 0.089 0.000 2.218 110 A HA 0.232 4.553 4.320 0.000 0.000 0.209 110 A C 2.344 179.949 177.584 0.035 0.000 1.168 110 A CA 0.707 52.778 52.037 0.057 0.000 0.804 110 A CB -0.393 18.630 19.000 0.039 0.000 0.834 110 A HN 0.435 nan 8.150 nan 0.000 0.482 111 A N 1.486 124.321 122.820 0.025 0.000 1.884 111 A HA -0.134 4.186 4.320 0.000 0.000 0.219 111 A C 0.198 177.793 177.584 0.018 0.000 1.197 111 A CA 2.141 54.186 52.037 0.014 0.000 0.637 111 A CB -1.739 17.264 19.000 0.005 0.000 0.827 111 A HN 0.439 nan 8.150 nan 0.000 0.450 112 P HA -0.134 nan 4.420 nan 0.000 0.218 112 P C 1.570 178.880 177.300 0.017 0.000 1.148 112 P CA 0.998 64.111 63.100 0.021 0.000 0.822 112 P CB -0.026 31.691 31.700 0.027 0.000 0.784 113 L N -1.100 120.135 121.223 0.020 0.000 2.049 113 L HA -0.043 4.297 4.340 0.000 0.000 0.203 113 L C 2.117 178.994 176.870 0.012 0.000 1.074 113 L CA 1.649 56.499 54.840 0.015 0.000 0.749 113 L CB -1.375 40.694 42.059 0.018 0.000 0.907 113 L HN -0.150 nan 8.230 nan 0.000 0.439 114 L N -0.344 120.886 121.223 0.012 0.000 2.079 114 L HA -0.192 4.148 4.340 0.000 0.000 0.210 114 L C 2.606 179.480 176.870 0.007 0.000 1.081 114 L CA 1.119 55.964 54.840 0.009 0.000 0.752 114 L CB -0.794 41.270 42.059 0.008 0.000 0.896 114 L HN 0.345 nan 8.230 nan 0.000 0.433 115 E N 0.044 120.249 120.200 0.007 0.000 2.160 115 E HA -0.185 4.165 4.350 0.000 0.000 0.195 115 E C 2.106 178.709 176.600 0.005 0.000 0.991 115 E CA 1.786 58.189 56.400 0.006 0.000 0.810 115 E CB -0.144 29.560 29.700 0.006 0.000 0.742 115 E HN 0.541 nan 8.360 nan 0.000 0.466 116 V N -1.489 118.429 119.914 0.006 0.000 3.623 116 V HA 0.128 4.248 4.120 0.000 0.000 0.271 116 V C 1.189 177.286 176.094 0.004 0.000 1.248 116 V CA 0.141 62.444 62.300 0.005 0.000 1.156 116 V CB -0.550 31.276 31.823 0.005 0.000 0.870 116 V HN -0.072 nan 8.190 nan 0.000 0.453 117 L N 0.000 121.226 121.223 0.004 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.842 54.840 0.004 0.000 0.813 117 L CB 0.000 42.062 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502