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 3cq1_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARNPLEAQAW ALLEAVYDPE LGLDVVNLGL IYDLVVEPPR AYVRXTLTTP DATA SEQUENCE GCPLHDSLGE AVRQALSRLP GVEEVEVEVT FEPPWTLARL SEKARRLLG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.605 177.584 0.035 0.000 1.274 3 A CA 0.000 52.050 52.037 0.022 0.000 0.836 3 A CB 0.000 19.014 19.000 0.023 0.000 0.831 4 R N 1.732 122.254 120.500 0.037 0.000 2.419 4 R HA 0.351 4.691 4.340 -0.000 0.000 0.305 4 R C -0.479 175.845 176.300 0.040 0.000 1.242 4 R CA 0.599 56.727 56.100 0.047 0.000 1.105 4 R CB -0.364 29.961 30.300 0.041 0.000 1.116 4 R HN 0.740 nan 8.270 nan 0.000 0.523 5 N N 2.223 120.949 118.700 0.043 0.000 2.774 5 N HA 0.418 5.158 4.740 -0.000 0.000 0.264 5 N C -2.325 173.210 175.510 0.043 0.000 1.415 5 N CA -1.363 51.708 53.050 0.035 0.000 0.815 5 N CB 1.376 39.876 38.487 0.022 0.000 1.514 5 N HN -0.021 nan 8.380 nan 0.000 0.523 6 P HA -0.044 nan 4.420 nan 0.000 0.223 6 P C 0.935 178.256 177.300 0.035 0.000 1.151 6 P CA 0.904 64.028 63.100 0.039 0.000 0.787 6 P CB 0.350 32.067 31.700 0.028 0.000 0.788 7 L N -0.388 120.847 121.223 0.019 0.000 2.201 7 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 7 L C 2.743 179.606 176.870 -0.012 0.000 1.105 7 L CA 1.112 55.952 54.840 0.001 0.000 0.775 7 L CB -0.748 41.304 42.059 -0.012 0.000 0.913 7 L HN -0.056 nan 8.230 nan 0.000 0.440 8 E N 0.483 120.689 120.200 0.009 0.000 2.051 8 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 8 E C 2.288 178.945 176.600 0.095 0.000 0.991 8 E CA 1.506 57.907 56.400 0.001 0.000 0.799 8 E CB -0.087 29.668 29.700 0.091 0.000 0.748 8 E HN 0.457 nan 8.360 nan 0.000 0.449 9 A N 1.009 123.933 122.820 0.174 0.000 1.933 9 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 9 A C 2.148 179.834 177.584 0.170 0.000 1.175 9 A CA 1.730 53.910 52.037 0.239 0.000 0.628 9 A CB -0.532 18.556 19.000 0.146 0.000 0.814 9 A HN 0.251 nan 8.150 nan 0.000 0.444 10 Q N -0.692 119.156 119.800 0.080 0.000 2.119 10 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 10 Q C 2.206 178.215 176.000 0.015 0.000 0.972 10 Q CA 1.303 57.134 55.803 0.046 0.000 0.847 10 Q CB -0.306 28.443 28.738 0.019 0.000 0.903 10 Q HN 0.631 nan 8.270 nan 0.000 0.433 11 A N -0.025 122.762 122.820 -0.055 0.000 1.902 11 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 11 A C 1.619 179.109 177.584 -0.156 0.000 1.181 11 A CA 1.299 53.234 52.037 -0.170 0.000 0.623 11 A CB -1.192 17.612 19.000 -0.326 0.000 0.818 11 A HN 0.645 nan 8.150 nan 0.000 0.443 12 W N -0.337 120.959 121.300 -0.006 0.000 2.363 12 W HA -0.075 4.585 4.660 0.001 0.000 0.296 12 W C 2.759 179.268 176.519 -0.016 0.000 1.212 12 W CA 1.129 58.468 57.345 -0.011 0.000 1.260 12 W CB -0.085 29.373 29.460 -0.003 0.000 1.131 12 W HN 0.408 nan 8.180 nan 0.000 0.530 13 A N 0.076 123.023 122.820 0.212 0.000 1.898 13 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 13 A C 1.914 179.542 177.584 0.074 0.000 1.181 13 A CA 1.335 53.445 52.037 0.122 0.000 0.620 13 A CB -0.973 18.081 19.000 0.090 0.000 0.819 13 A HN 0.289 nan 8.150 nan 0.000 0.442 14 L N -0.605 120.644 121.223 0.043 0.000 2.017 14 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 14 L C 2.517 179.388 176.870 0.003 0.000 1.073 14 L CA 1.124 55.971 54.840 0.012 0.000 0.745 14 L CB -0.483 41.565 42.059 -0.019 0.000 0.894 14 L HN 0.372 nan 8.230 nan 0.000 0.432 15 L N -0.619 120.603 121.223 -0.003 0.000 2.141 15 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 15 L C 2.180 179.041 176.870 -0.015 0.000 1.094 15 L CA 1.036 55.867 54.840 -0.015 0.000 0.763 15 L CB -0.481 41.569 42.059 -0.014 0.000 0.908 15 L HN 0.301 nan 8.230 nan 0.000 0.437 16 E N 0.091 120.305 120.200 0.024 0.000 2.472 16 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 16 E C 1.708 178.241 176.600 -0.111 0.000 1.046 16 E CA 0.647 57.024 56.400 -0.038 0.000 0.871 16 E CB 0.050 29.765 29.700 0.025 0.000 0.806 16 E HN 0.467 nan 8.360 nan 0.000 0.533 17 A N 0.444 123.243 122.820 -0.036 0.000 2.348 17 A HA 0.150 4.470 4.320 -0.000 0.000 0.224 17 A C 0.561 178.202 177.584 0.096 0.000 1.227 17 A CA -0.191 51.887 52.037 0.069 0.000 0.885 17 A CB 0.721 19.778 19.000 0.095 0.000 0.933 17 A HN 0.004 nan 8.150 nan 0.000 0.506 18 V N 1.335 121.220 119.914 -0.048 0.000 2.364 18 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 18 V C -0.915 175.117 176.094 -0.105 0.000 1.036 18 V CA -0.435 61.862 62.300 -0.005 0.000 0.880 18 V CB -0.033 31.765 31.823 -0.041 0.000 0.991 18 V HN 0.394 nan 8.190 nan 0.000 0.460 19 Y N 2.136 122.425 120.300 -0.020 0.000 2.334 19 Y HA 0.367 4.917 4.550 -0.000 0.000 0.328 19 Y C 0.511 176.387 175.900 -0.039 0.000 1.130 19 Y CA -0.952 57.135 58.100 -0.022 0.000 1.163 19 Y CB 1.101 39.553 38.460 -0.014 0.000 1.207 19 Y HN 0.690 nan 8.280 nan 0.000 0.471 20 D N 3.525 123.963 120.400 0.063 0.000 2.389 20 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 20 D C -1.769 174.551 176.300 0.033 0.000 1.128 20 D CA -1.257 52.740 54.000 -0.004 0.000 0.884 20 D CB 1.250 42.008 40.800 -0.070 0.000 1.194 20 D HN 0.262 nan 8.370 nan 0.000 0.441 21 P HA -0.112 nan 4.420 nan 0.000 0.216 21 P C 0.546 177.849 177.300 0.005 0.000 1.153 21 P CA 1.126 64.230 63.100 0.006 0.000 0.848 21 P CB 0.222 31.917 31.700 -0.007 0.000 0.787 22 E N -0.735 119.460 120.200 -0.008 0.000 2.042 22 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 22 E C 1.851 178.460 176.600 0.014 0.000 0.974 22 E CA 0.757 57.156 56.400 -0.002 0.000 0.806 22 E CB -0.430 29.261 29.700 -0.015 0.000 0.769 22 E HN 0.188 nan 8.360 nan 0.000 0.451 23 L N -0.171 121.058 121.223 0.010 0.000 2.554 23 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 23 L C 1.396 178.308 176.870 0.071 0.000 1.137 23 L CA 0.374 55.239 54.840 0.041 0.000 0.863 23 L CB -0.131 41.951 42.059 0.038 0.000 0.985 23 L HN 0.340 nan 8.230 nan 0.000 0.451 24 G N 0.890 109.741 108.800 0.084 0.000 2.180 24 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 24 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 24 G C 0.136 175.199 174.900 0.272 0.000 0.989 24 G CA 0.419 45.601 45.100 0.138 0.000 0.692 24 G HN 0.285 nan 8.290 nan 0.000 0.526 25 L N 0.067 121.413 121.223 0.206 0.000 2.303 25 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 25 L C 0.422 177.221 176.870 -0.120 0.000 1.011 25 L CA -0.963 53.959 54.840 0.136 0.000 0.818 25 L CB 1.369 43.470 42.059 0.070 0.000 1.326 25 L HN 0.362 nan 8.230 nan 0.000 0.435 26 D N -0.603 119.501 120.400 -0.493 0.000 2.362 26 D HA 0.147 4.787 4.640 -0.000 0.000 0.242 26 D C 1.073 177.229 176.300 -0.241 0.000 1.132 26 D CA -0.629 52.998 54.000 -0.621 0.000 0.907 26 D CB 1.228 41.600 40.800 -0.714 0.000 1.195 26 D HN 0.345 nan 8.370 nan 0.000 0.429 27 V N 0.107 119.910 119.914 -0.186 0.000 2.568 27 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 27 V C 1.608 177.689 176.094 -0.021 0.000 1.072 27 V CA 1.301 63.538 62.300 -0.106 0.000 1.084 27 V CB -0.859 30.900 31.823 -0.107 0.000 0.676 27 V HN 0.584 nan 8.190 nan 0.000 0.469 28 V N 1.177 121.093 119.914 0.003 0.000 2.283 28 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 28 V C 2.597 178.723 176.094 0.054 0.000 1.039 28 V CA 2.300 64.656 62.300 0.092 0.000 1.016 28 V CB -1.005 30.900 31.823 0.136 0.000 0.650 28 V HN 0.553 nan 8.190 nan 0.000 0.449 29 N N 0.153 118.858 118.700 0.008 0.000 2.381 29 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 29 N C 1.648 177.208 175.510 0.083 0.000 1.025 29 N CA 0.993 54.058 53.050 0.024 0.000 0.888 29 N CB -0.077 38.410 38.487 0.000 0.000 0.965 29 N HN 0.407 nan 8.380 nan 0.000 0.438 30 L N -0.126 121.154 121.223 0.095 0.000 2.492 30 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 30 L C 1.079 178.185 176.870 0.395 0.000 1.132 30 L CA 0.231 55.195 54.840 0.207 0.000 0.850 30 L CB -0.271 41.823 42.059 0.057 0.000 0.966 30 L HN 0.170 nan 8.230 nan 0.000 0.454 31 G N 0.163 109.127 108.800 0.273 0.000 2.198 31 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 31 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 31 G C 0.651 175.798 174.900 0.411 0.000 1.042 31 G CA 0.216 45.525 45.100 0.348 0.000 0.791 31 G HN 0.335 nan 8.290 nan 0.000 0.502 32 L N -0.416 120.898 121.223 0.151 0.000 2.509 32 L HA 0.252 4.592 4.340 -0.000 0.000 0.222 32 L C 0.972 177.742 176.870 -0.166 0.000 1.123 32 L CA 0.072 54.850 54.840 -0.104 0.000 0.856 32 L CB -0.035 41.865 42.059 -0.265 0.000 0.985 32 L HN 0.203 nan 8.230 nan 0.000 0.456 33 I N -0.222 120.383 120.570 0.057 0.000 2.301 33 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 33 I C 0.828 177.137 176.117 0.320 0.000 1.046 33 I CA 0.188 61.550 61.300 0.103 0.000 1.282 33 I CB 0.210 38.344 38.000 0.223 0.000 1.409 33 I HN 0.157 nan 8.210 nan 0.000 0.484 34 Y N 2.657 123.005 120.300 0.080 0.000 2.448 34 Y HA 0.031 4.581 4.550 -0.000 0.000 0.289 34 Y C 0.678 176.647 175.900 0.115 0.000 1.114 34 Y CA -0.236 57.921 58.100 0.094 0.000 1.235 34 Y CB 0.791 39.287 38.460 0.060 0.000 1.045 34 Y HN 0.496 nan 8.280 nan 0.000 0.554 35 D N -0.435 120.114 120.400 0.249 0.000 2.717 35 D HA 0.362 5.001 4.640 -0.000 0.000 0.223 35 D C -2.216 174.141 176.300 0.095 0.000 1.240 35 D CA -0.464 53.667 54.000 0.218 0.000 0.801 35 D CB 2.147 43.118 40.800 0.286 0.000 1.556 35 D HN -0.088 nan 8.370 nan 0.000 0.462 36 L N 2.845 124.127 121.223 0.097 0.000 2.505 36 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 36 L C -1.942 174.938 176.870 0.018 0.000 0.954 36 L CA -0.477 54.319 54.840 -0.074 0.000 0.852 36 L CB 1.929 43.724 42.059 -0.440 0.000 1.282 36 L HN 0.268 nan 8.230 nan 0.000 0.403 37 V N 5.505 125.455 119.914 0.060 0.000 2.524 37 V HA 0.571 4.691 4.120 -0.000 0.000 0.297 37 V C -0.841 175.264 176.094 0.018 0.000 1.035 37 V CA -0.638 61.700 62.300 0.065 0.000 0.867 37 V CB 2.004 33.895 31.823 0.113 0.000 1.004 37 V HN 0.471 nan 8.190 nan 0.000 0.426 38 V N 4.570 124.473 119.914 -0.018 0.000 2.350 38 V HA 0.535 4.654 4.120 -0.000 0.000 0.285 38 V C -0.215 175.873 176.094 -0.010 0.000 1.014 38 V CA -0.387 61.895 62.300 -0.029 0.000 0.831 38 V CB 1.479 33.263 31.823 -0.064 0.000 1.000 38 V HN 0.978 nan 8.190 nan 0.000 0.433 39 E N 5.534 125.732 120.200 -0.004 0.000 2.761 39 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 39 E C -2.809 173.789 176.600 -0.004 0.000 1.097 39 E CA -1.822 54.576 56.400 -0.003 0.000 0.773 39 E CB 2.004 31.703 29.700 -0.002 0.000 1.453 39 E HN 0.438 nan 8.360 nan 0.000 0.388 40 P HA -0.105 nan 4.420 nan 0.000 0.263 40 P C -1.738 175.560 177.300 -0.004 0.000 1.162 40 P CA -0.411 62.685 63.100 -0.006 0.000 0.758 40 P CB 0.208 31.905 31.700 -0.006 0.000 0.773 41 P HA 0.074 nan 4.420 nan 0.000 0.255 41 P C -0.193 177.105 177.300 -0.003 0.000 1.301 41 P CA 0.581 63.678 63.100 -0.004 0.000 0.817 41 P CB 0.699 32.397 31.700 -0.004 0.000 1.259 42 R N 0.125 120.624 120.500 -0.001 0.000 2.778 42 R HA 0.795 5.135 4.340 -0.000 0.000 0.277 42 R C -0.686 175.619 176.300 0.010 0.000 0.977 42 R CA -0.801 55.303 56.100 0.007 0.000 0.950 42 R CB 2.222 32.529 30.300 0.012 0.000 1.165 42 R HN -0.085 nan 8.270 nan 0.000 0.474 43 A N 1.717 124.548 122.820 0.019 0.000 2.422 43 A HA 0.526 4.846 4.320 -0.000 0.000 0.302 43 A C -1.967 175.659 177.584 0.069 0.000 1.041 43 A CA -0.577 51.468 52.037 0.014 0.000 0.708 43 A CB 1.295 20.274 19.000 -0.034 0.000 1.257 43 A HN 0.748 nan 8.150 nan 0.000 0.414 44 Y N 1.719 121.977 120.300 -0.069 0.000 2.442 44 Y HA 0.676 5.226 4.550 -0.000 0.000 0.344 44 Y C -1.364 174.489 175.900 -0.078 0.000 0.976 44 Y CA -0.976 57.087 58.100 -0.060 0.000 1.040 44 Y CB 1.989 40.426 38.460 -0.039 0.000 1.228 44 Y HN 0.949 nan 8.280 nan 0.000 0.451 45 V N 7.578 127.040 119.914 -0.753 0.000 2.733 45 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 45 V C -1.396 174.222 176.094 -0.794 0.000 1.084 45 V CA -0.576 61.346 62.300 -0.629 0.000 0.905 45 V CB 1.780 33.393 31.823 -0.350 0.000 1.010 45 V HN 1.020 nan 8.190 nan 0.000 0.424 49 L N 1.330 122.382 121.223 -0.285 0.000 2.301 49 L HA 0.522 4.861 4.340 -0.000 0.000 0.264 49 L C 1.841 178.579 176.870 -0.220 0.000 1.016 49 L CA -0.703 54.013 54.840 -0.207 0.000 0.821 49 L CB 2.128 44.179 42.059 -0.013 0.000 1.346 49 L HN 0.997 nan 8.230 nan 0.000 0.429 50 T N -3.917 110.399 114.554 -0.397 0.000 3.118 50 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 50 T C 0.581 175.288 174.700 0.012 0.000 1.139 50 T CA 0.615 62.419 62.100 -0.493 0.000 1.085 50 T CB -0.518 67.940 68.868 -0.684 0.000 0.934 50 T HN 0.725 nan 8.240 nan 0.000 0.518 51 T N -0.158 114.430 114.554 0.057 0.000 2.906 51 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 51 T C -3.257 171.485 174.700 0.070 0.000 1.061 51 T CA -1.972 60.178 62.100 0.084 0.000 1.000 51 T CB 2.306 71.196 68.868 0.037 0.000 1.103 51 T HN -0.064 nan 8.240 nan 0.000 0.486 52 P HA 0.547 nan 4.420 nan 0.000 0.274 52 P C 0.459 177.557 177.300 -0.336 0.000 1.246 52 P CA 0.374 63.242 63.100 -0.387 0.000 0.795 52 P CB 0.253 31.776 31.700 -0.294 0.000 1.006 53 G N 0.020 108.477 108.800 -0.572 0.000 2.719 53 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 53 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 53 G C -0.765 174.155 174.900 0.033 0.000 1.201 53 G CA -0.843 44.128 45.100 -0.215 0.000 0.768 53 G HN 0.715 nan 8.290 nan 0.000 0.629 54 C N 4.343 123.699 119.300 0.092 0.000 2.415 54 C HA 0.690 5.150 4.460 -0.000 0.000 0.369 54 C C -0.255 174.775 174.990 0.067 0.000 1.279 54 C CA -0.553 58.551 59.018 0.144 0.000 1.886 54 C CB 0.442 28.251 27.740 0.116 0.000 2.468 54 C HN 0.840 nan 8.230 nan 0.000 0.553 55 P HA 0.158 nan 4.420 nan 0.000 0.276 55 P C 0.644 177.946 177.300 0.004 0.000 1.252 55 P CA -0.455 62.667 63.100 0.037 0.000 0.802 55 P CB 0.677 32.405 31.700 0.047 0.000 1.035 56 L N 0.928 122.150 121.223 -0.002 0.000 2.046 56 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 56 L C 0.441 177.151 176.870 -0.266 0.000 1.077 56 L CA 1.895 56.673 54.840 -0.104 0.000 0.747 56 L CB -1.052 40.986 42.059 -0.034 0.000 0.896 56 L HN 0.443 nan 8.230 nan 0.000 0.432 57 H N -1.015 118.054 119.070 -0.002 0.000 2.906 57 H HA 0.284 4.840 4.556 -0.000 0.000 0.324 57 H C -0.986 174.335 175.328 -0.013 0.000 0.973 57 H CA -0.773 55.270 56.048 -0.008 0.000 1.321 57 H CB 0.889 30.646 29.762 -0.009 0.000 1.535 57 H HN -0.059 nan 8.280 nan 0.000 0.518 58 D N 2.150 122.592 120.400 0.069 0.000 2.608 58 D HA 0.049 4.688 4.640 -0.000 0.000 0.224 58 D C 0.423 176.735 176.300 0.019 0.000 1.123 58 D CA 0.282 54.296 54.000 0.024 0.000 1.030 58 D CB 0.208 41.000 40.800 -0.014 0.000 1.093 58 D HN 0.450 nan 8.370 nan 0.000 0.497 59 S N 1.396 117.115 115.700 0.031 0.000 2.382 59 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 59 S C 1.635 176.225 174.600 -0.017 0.000 1.027 59 S CA 0.285 58.490 58.200 0.008 0.000 0.991 59 S CB -0.029 63.171 63.200 0.001 0.000 0.823 59 S HN 0.481 nan 8.310 nan 0.000 0.469 60 L N 2.069 123.273 121.223 -0.031 0.000 2.027 60 L HA 0.077 4.417 4.340 -0.000 0.000 0.206 60 L C 2.308 179.136 176.870 -0.071 0.000 1.074 60 L CA 1.917 56.725 54.840 -0.054 0.000 0.745 60 L CB -1.366 40.646 42.059 -0.078 0.000 0.898 60 L HN 0.306 nan 8.230 nan 0.000 0.433 61 G N -1.307 107.447 108.800 -0.077 0.000 2.422 61 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 61 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 61 G C 1.486 176.343 174.900 -0.072 0.000 1.146 61 G CA 0.921 45.965 45.100 -0.093 0.000 0.769 61 G HN 0.462 nan 8.290 nan 0.000 0.547 62 E N 1.063 121.235 120.200 -0.046 0.000 2.072 62 E HA 0.064 4.413 4.350 -0.000 0.000 0.191 62 E C 2.633 179.211 176.600 -0.037 0.000 0.985 62 E CA 1.424 57.804 56.400 -0.034 0.000 0.801 62 E CB -0.549 29.142 29.700 -0.014 0.000 0.750 62 E HN 0.269 nan 8.360 nan 0.000 0.452 63 A N 0.011 122.809 122.820 -0.036 0.000 1.969 63 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 63 A C 2.462 180.020 177.584 -0.045 0.000 1.169 63 A CA 1.423 53.442 52.037 -0.030 0.000 0.635 63 A CB -0.596 18.392 19.000 -0.019 0.000 0.810 63 A HN 0.205 nan 8.150 nan 0.000 0.445 64 V N 0.114 119.989 119.914 -0.066 0.000 2.358 64 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 64 V C 2.742 178.783 176.094 -0.088 0.000 1.047 64 V CA 2.025 64.272 62.300 -0.087 0.000 1.035 64 V CB -0.743 31.010 31.823 -0.118 0.000 0.658 64 V HN 0.573 nan 8.190 nan 0.000 0.452 65 R N 0.223 120.675 120.500 -0.081 0.000 2.073 65 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 65 R C 2.270 178.536 176.300 -0.056 0.000 1.134 65 R CA 1.946 58.003 56.100 -0.073 0.000 0.952 65 R CB -0.529 29.735 30.300 -0.061 0.000 0.850 65 R HN 0.605 nan 8.270 nan 0.000 0.433 66 Q N -0.565 119.209 119.800 -0.044 0.000 2.170 66 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 66 Q C 2.051 178.031 176.000 -0.034 0.000 0.976 66 Q CA 1.606 57.389 55.803 -0.033 0.000 0.858 66 Q CB -0.092 28.632 28.738 -0.024 0.000 0.907 66 Q HN 0.415 nan 8.270 nan 0.000 0.433 67 A N 0.876 123.672 122.820 -0.041 0.000 1.873 67 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 67 A C 2.022 179.575 177.584 -0.052 0.000 1.186 67 A CA 0.999 53.012 52.037 -0.040 0.000 0.616 67 A CB -0.592 18.381 19.000 -0.044 0.000 0.823 67 A HN 0.285 nan 8.150 nan 0.000 0.442 68 L N -0.389 120.791 121.223 -0.071 0.000 2.201 68 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 68 L C 2.547 179.383 176.870 -0.057 0.000 1.105 68 L CA 1.136 55.928 54.840 -0.081 0.000 0.775 68 L CB -0.368 41.629 42.059 -0.104 0.000 0.913 68 L HN 0.282 nan 8.230 nan 0.000 0.440 69 S N -0.358 115.315 115.700 -0.046 0.000 2.474 69 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 69 S C 1.913 176.497 174.600 -0.026 0.000 0.997 69 S CA 0.790 58.970 58.200 -0.033 0.000 0.949 69 S CB -0.172 63.011 63.200 -0.028 0.000 0.766 69 S HN 0.375 nan 8.310 nan 0.000 0.517 70 R N 0.422 120.906 120.500 -0.027 0.000 2.280 70 R HA 0.116 4.456 4.340 -0.000 0.000 0.207 70 R C 0.040 176.329 176.300 -0.019 0.000 1.043 70 R CA 0.298 56.387 56.100 -0.019 0.000 1.006 70 R CB -0.259 30.032 30.300 -0.015 0.000 0.885 70 R HN 0.343 nan 8.270 nan 0.000 0.467 71 L N 3.334 124.541 121.223 -0.026 0.000 2.416 71 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 71 L C -1.815 175.045 176.870 -0.018 0.000 1.161 71 L CA -1.926 52.899 54.840 -0.025 0.000 0.845 71 L CB 0.314 42.351 42.059 -0.037 0.000 1.119 71 L HN -0.119 nan 8.230 nan 0.000 0.464 72 P HA 0.055 nan 4.420 nan 0.000 0.271 72 P C 0.657 177.951 177.300 -0.010 0.000 1.216 72 P CA 0.354 63.449 63.100 -0.009 0.000 0.771 72 P CB 1.222 32.919 31.700 -0.005 0.000 0.864 73 G N 1.742 110.537 108.800 -0.008 0.000 2.179 73 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 73 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 73 G C 0.002 174.897 174.900 -0.010 0.000 0.977 73 G CA -0.046 45.050 45.100 -0.008 0.000 0.641 73 G HN 0.533 nan 8.290 nan 0.000 0.533 74 V N 1.265 121.171 119.914 -0.013 0.000 2.339 74 V HA 0.308 4.428 4.120 -0.000 0.000 0.261 74 V C 1.137 177.223 176.094 -0.013 0.000 1.058 74 V CA 0.500 62.791 62.300 -0.015 0.000 0.897 74 V CB 0.998 32.807 31.823 -0.023 0.000 1.052 74 V HN 0.505 nan 8.190 nan 0.000 0.480 75 E N 3.033 123.228 120.200 -0.009 0.000 2.447 75 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 75 E C 0.589 177.185 176.600 -0.007 0.000 1.028 75 E CA 0.138 56.534 56.400 -0.008 0.000 0.876 75 E CB 0.890 30.586 29.700 -0.005 0.000 0.885 75 E HN 0.738 nan 8.360 nan 0.000 0.500 76 E N 0.929 121.126 120.200 -0.006 0.000 2.278 76 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 76 E C -1.707 174.891 176.600 -0.002 0.000 0.890 76 E CA -0.460 55.938 56.400 -0.002 0.000 0.770 76 E CB 2.084 31.787 29.700 0.004 0.000 1.212 76 E HN -0.171 nan 8.360 nan 0.000 0.415 77 V N 4.050 123.959 119.914 -0.008 0.000 2.444 77 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 77 V C -0.420 175.665 176.094 -0.015 0.000 1.022 77 V CA -0.737 61.553 62.300 -0.018 0.000 0.850 77 V CB 1.635 33.434 31.823 -0.040 0.000 0.992 77 V HN 0.684 nan 8.190 nan 0.000 0.426 78 E N 3.901 124.102 120.200 0.002 0.000 2.113 78 E HA 0.566 4.916 4.350 -0.000 0.000 0.273 78 E C -1.606 174.930 176.600 -0.107 0.000 0.924 78 E CA -0.433 55.971 56.400 0.007 0.000 0.764 78 E CB 1.849 31.631 29.700 0.136 0.000 1.104 78 E HN 0.497 nan 8.360 nan 0.000 0.406 79 V N 5.306 125.146 119.914 -0.124 0.000 2.334 79 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 79 V C -0.366 175.621 176.094 -0.179 0.000 1.016 79 V CA -0.740 61.442 62.300 -0.198 0.000 0.832 79 V CB 1.384 33.115 31.823 -0.154 0.000 0.999 79 V HN 0.639 nan 8.190 nan 0.000 0.439 80 E N 3.816 123.869 120.200 -0.246 0.000 2.133 80 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 80 E C -0.829 175.651 176.600 -0.200 0.000 0.930 80 E CA -0.441 55.862 56.400 -0.161 0.000 0.770 80 E CB 2.352 32.000 29.700 -0.087 0.000 1.104 80 E HN 0.380 nan 8.360 nan 0.000 0.403 81 V N 3.197 122.994 119.914 -0.196 0.000 2.383 81 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 81 V C 0.523 176.408 176.094 -0.348 0.000 1.036 81 V CA -0.223 61.900 62.300 -0.296 0.000 0.889 81 V CB 1.464 33.121 31.823 -0.276 0.000 0.985 81 V HN 0.598 nan 8.190 nan 0.000 0.459 82 T N 3.651 117.951 114.554 -0.424 0.000 2.901 82 T HA 0.644 4.994 4.350 -0.000 0.000 0.293 82 T C -0.455 173.930 174.700 -0.524 0.000 1.084 82 T CA -0.269 61.627 62.100 -0.340 0.000 1.008 82 T CB 1.264 70.108 68.868 -0.040 0.000 1.170 82 T HN 0.318 nan 8.240 nan 0.000 0.509 83 F N 0.978 120.993 119.950 0.110 0.000 2.698 83 F HA 0.430 4.957 4.527 -0.000 0.000 0.304 83 F C 0.749 176.655 175.800 0.177 0.000 1.108 83 F CA -0.521 57.563 58.000 0.139 0.000 1.263 83 F CB 0.654 39.708 39.000 0.090 0.000 1.013 83 F HN 0.449 nan 8.300 nan 0.000 0.532 84 E N 3.117 123.485 120.200 0.281 0.000 2.186 84 E HA 0.262 4.612 4.350 -0.000 0.000 0.255 84 E C -2.424 174.282 176.600 0.178 0.000 0.881 84 E CA -1.889 54.636 56.400 0.208 0.000 0.752 84 E CB 1.660 31.447 29.700 0.145 0.000 1.176 84 E HN -0.013 nan 8.360 nan 0.000 0.421 85 P HA 0.275 nan 4.420 nan 0.000 0.278 85 P C -2.681 174.791 177.300 0.287 0.000 1.266 85 P CA -1.839 61.327 63.100 0.110 0.000 0.807 85 P CB 0.428 32.112 31.700 -0.027 0.000 1.094 86 P HA 0.065 nan 4.420 nan 0.000 0.280 86 P C -0.666 176.847 177.300 0.355 0.000 1.244 86 P CA -0.211 63.088 63.100 0.333 0.000 0.784 86 P CB 0.570 32.401 31.700 0.219 0.000 0.913 87 W N 4.380 125.829 121.300 0.249 0.000 2.202 87 W HA 0.355 5.015 4.660 -0.000 0.000 0.332 87 W C -0.078 176.518 176.519 0.127 0.000 1.263 87 W CA 1.049 58.516 57.345 0.205 0.000 1.223 87 W CB 0.849 30.412 29.460 0.171 0.000 1.128 87 W HN 0.514 nan 8.180 nan 0.000 0.573 88 T N 2.161 116.245 114.554 -0.782 0.000 2.843 88 T HA 0.271 4.621 4.350 -0.000 0.000 0.302 88 T C 0.339 174.093 174.700 -1.577 0.000 1.232 88 T CA -0.888 60.714 62.100 -0.829 0.000 1.009 88 T CB 1.047 69.698 68.868 -0.362 0.000 1.254 88 T HN 0.508 nan 8.240 nan 0.000 0.504 89 L N 1.024 121.653 121.223 -0.990 0.000 2.349 89 L HA 0.021 4.361 4.340 -0.000 0.000 0.220 89 L C 2.959 179.593 176.870 -0.393 0.000 1.130 89 L CA 1.357 55.829 54.840 -0.613 0.000 0.791 89 L CB -0.699 41.245 42.059 -0.191 0.000 0.918 89 L HN 0.961 nan 8.230 nan 0.000 0.444 90 A N 0.024 122.616 122.820 -0.381 0.000 2.125 90 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 90 A C 2.245 179.707 177.584 -0.202 0.000 1.156 90 A CA 1.051 52.952 52.037 -0.226 0.000 0.671 90 A CB -0.373 18.516 19.000 -0.185 0.000 0.794 90 A HN 0.384 nan 8.150 nan 0.000 0.459 91 R N -0.664 119.649 120.500 -0.312 0.000 2.313 91 R HA 0.233 4.573 4.340 -0.000 0.000 0.199 91 R C -0.125 176.186 176.300 0.018 0.000 0.958 91 R CA -0.241 55.780 56.100 -0.131 0.000 1.047 91 R CB -0.235 29.995 30.300 -0.117 0.000 0.955 91 R HN 0.414 nan 8.270 nan 0.000 0.481 92 L N 1.911 123.134 121.223 -0.000 0.000 2.483 92 L HA -0.004 4.336 4.340 -0.000 0.000 0.276 92 L C 0.938 177.835 176.870 0.045 0.000 1.213 92 L CA 0.048 54.940 54.840 0.087 0.000 0.843 92 L CB 0.642 42.748 42.059 0.078 0.000 1.107 92 L HN 0.198 nan 8.230 nan 0.000 0.487 93 S N 1.045 116.777 115.700 0.053 0.000 2.603 93 S HA 0.112 4.582 4.470 -0.000 0.000 0.268 93 S C 0.704 175.311 174.600 0.012 0.000 1.317 93 S CA -0.743 57.468 58.200 0.020 0.000 1.012 93 S CB 1.407 64.614 63.200 0.011 0.000 0.926 93 S HN 0.595 nan 8.310 nan 0.000 0.539 94 E N 1.526 121.724 120.200 -0.002 0.000 2.051 94 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 94 E C 1.855 178.458 176.600 0.004 0.000 0.991 94 E CA 1.539 57.938 56.400 -0.002 0.000 0.799 94 E CB -0.362 29.332 29.700 -0.010 0.000 0.748 94 E HN 0.834 nan 8.360 nan 0.000 0.449 95 K N 0.752 121.153 120.400 0.002 0.000 2.089 95 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 95 K C 1.876 178.488 176.600 0.020 0.000 1.048 95 K CA 1.694 57.986 56.287 0.008 0.000 0.926 95 K CB -0.240 32.261 32.500 0.002 0.000 0.714 95 K HN 0.180 nan 8.250 nan 0.000 0.448 96 A N 0.338 123.175 122.820 0.027 0.000 2.238 96 A HA 0.061 4.381 4.320 -0.000 0.000 0.208 96 A C 1.678 179.287 177.584 0.041 0.000 1.177 96 A CA 0.364 52.427 52.037 0.043 0.000 0.804 96 A CB -0.077 18.959 19.000 0.059 0.000 0.823 96 A HN 0.270 nan 8.150 nan 0.000 0.482 97 R N -0.817 119.700 120.500 0.028 0.000 2.362 97 R HA 0.139 4.479 4.340 -0.000 0.000 0.227 97 R C 0.424 176.734 176.300 0.017 0.000 0.905 97 R CA -0.220 55.893 56.100 0.021 0.000 1.067 97 R CB 0.229 30.536 30.300 0.011 0.000 1.078 97 R HN 0.151 nan 8.270 nan 0.000 0.516 98 R N 1.144 121.655 120.500 0.018 0.000 2.823 98 R HA 0.082 4.422 4.340 -0.000 0.000 0.250 98 R C 0.480 176.792 176.300 0.021 0.000 1.332 98 R CA 0.019 56.129 56.100 0.015 0.000 1.259 98 R CB -0.807 29.502 30.300 0.014 0.000 1.225 98 R HN 0.247 nan 8.270 nan 0.000 0.545 99 L N -0.629 120.608 121.223 0.023 0.000 4.179 99 L HA -0.294 4.046 4.340 -0.000 0.000 0.418 99 L C 0.809 177.699 176.870 0.033 0.000 1.168 99 L CA -0.110 54.746 54.840 0.027 0.000 0.972 99 L CB -1.202 40.869 42.059 0.021 0.000 2.005 99 L HN 0.177 nan 8.230 nan 0.000 0.935 100 L N -0.282 120.966 121.223 0.041 0.000 2.189 100 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 100 L C 1.951 178.849 176.870 0.047 0.000 1.097 100 L CA 2.159 57.028 54.840 0.047 0.000 0.764 100 L CB -0.854 41.242 42.059 0.062 0.000 0.900 100 L HN 0.446 nan 8.230 nan 0.000 0.436 101 G N 0.000 108.830 108.800 0.049 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.130 45.100 0.050 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925