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 3fop_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.429 120.831 120.400 0.003 0.000 2.388 2 D HA 0.349 4.989 4.640 0.000 0.000 0.254 2 D C 1.269 177.583 176.300 0.022 0.000 1.111 2 D CA -0.622 53.384 54.000 0.011 0.000 0.993 2 D CB 0.548 41.356 40.800 0.012 0.000 1.118 2 D HN 0.455 nan 8.370 nan 0.000 0.502 3 L N 0.033 121.280 121.223 0.040 0.000 2.021 3 L HA -0.263 4.077 4.340 0.000 0.000 0.215 3 L C 2.110 179.027 176.870 0.078 0.000 1.074 3 L CA 1.904 56.789 54.840 0.076 0.000 0.760 3 L CB -0.260 41.868 42.059 0.114 0.000 0.889 3 L HN 0.531 nan 8.230 nan 0.000 0.433 4 E N -0.542 119.693 120.200 0.058 0.000 2.077 4 E HA -0.229 4.121 4.350 0.000 0.000 0.193 4 E C 1.730 178.357 176.600 0.045 0.000 0.989 4 E CA 1.297 57.728 56.400 0.052 0.000 0.800 4 E CB -0.123 29.598 29.700 0.034 0.000 0.746 4 E HN 0.581 nan 8.360 nan 0.000 0.452 5 D N 1.027 121.447 120.400 0.033 0.000 2.092 5 D HA -0.146 4.494 4.640 0.000 0.000 0.193 5 D C 1.699 178.017 176.300 0.030 0.000 0.994 5 D CA 0.835 54.851 54.000 0.025 0.000 0.828 5 D CB -0.482 40.327 40.800 0.015 0.000 0.963 5 D HN 0.101 nan 8.370 nan 0.000 0.450 6 N N 0.398 119.115 118.700 0.028 0.000 2.137 6 N HA -0.142 4.598 4.740 0.000 0.000 0.190 6 N C 1.800 177.347 175.510 0.062 0.000 1.017 6 N CA 0.884 53.950 53.050 0.026 0.000 0.859 6 N CB -0.214 38.271 38.487 -0.003 0.000 1.002 6 N HN 0.248 nan 8.380 nan 0.000 0.428 7 M N 0.873 120.527 119.600 0.091 0.000 2.200 7 M HA -0.014 4.466 4.480 0.000 0.000 0.265 7 M C 1.799 178.151 176.300 0.087 0.000 1.066 7 M CA 0.952 56.325 55.300 0.122 0.000 1.127 7 M CB -0.822 31.868 32.600 0.149 0.000 1.379 7 M HN 0.132 nan 8.290 nan 0.000 0.420 8 E N 0.009 120.245 120.200 0.060 0.000 2.051 8 E HA -0.140 4.210 4.350 0.000 0.000 0.192 8 E C 1.922 178.547 176.600 0.041 0.000 0.991 8 E CA 2.058 58.485 56.400 0.044 0.000 0.799 8 E CB -0.120 29.600 29.700 0.032 0.000 0.748 8 E HN 0.455 nan 8.360 nan 0.000 0.449 9 T N 1.518 116.094 114.554 0.037 0.000 2.665 9 T HA -0.201 4.149 4.350 0.000 0.000 0.268 9 T C 1.740 176.464 174.700 0.039 0.000 1.035 9 T CA 0.933 63.051 62.100 0.031 0.000 1.151 9 T CB -0.294 68.588 68.868 0.023 0.000 0.862 9 T HN -0.016 nan 8.240 nan 0.000 0.438 10 L N 1.748 123.004 121.223 0.055 0.000 2.012 10 L HA -0.062 4.278 4.340 0.000 0.000 0.210 10 L C 2.325 179.231 176.870 0.060 0.000 1.073 10 L CA 1.623 56.503 54.840 0.066 0.000 0.748 10 L CB -1.273 40.847 42.059 0.102 0.000 0.891 10 L HN 0.216 nan 8.230 nan 0.000 0.431 11 N N -0.611 118.128 118.700 0.064 0.000 2.106 11 N HA -0.167 4.573 4.740 0.000 0.000 0.188 11 N C 1.508 177.042 175.510 0.040 0.000 1.029 11 N CA 1.328 54.412 53.050 0.057 0.000 0.848 11 N CB -0.111 38.411 38.487 0.059 0.000 1.007 11 N HN 0.251 nan 8.380 nan 0.000 0.423 12 D N 0.295 120.716 120.400 0.034 0.000 2.103 12 D HA -0.136 4.504 4.640 0.000 0.000 0.190 12 D C 1.459 177.773 176.300 0.023 0.000 0.997 12 D CA 1.004 55.019 54.000 0.025 0.000 0.833 12 D CB -0.571 40.242 40.800 0.022 0.000 0.961 12 D HN 0.331 nan 8.370 nan 0.000 0.447 13 N N 0.261 118.975 118.700 0.023 0.000 2.381 13 N HA -0.103 4.637 4.740 0.000 0.000 0.182 13 N C 1.825 177.346 175.510 0.019 0.000 1.025 13 N CA 0.116 53.178 53.050 0.019 0.000 0.888 13 N CB -0.076 38.422 38.487 0.018 0.000 0.965 13 N HN 0.134 nan 8.380 nan 0.000 0.438 14 L N 2.034 123.271 121.223 0.024 0.000 2.083 14 L HA -0.089 4.251 4.340 0.000 0.000 0.209 14 L C 1.891 178.772 176.870 0.019 0.000 1.083 14 L CA 1.673 56.526 54.840 0.022 0.000 0.752 14 L CB -0.441 41.634 42.059 0.027 0.000 0.899 14 L HN -0.048 nan 8.230 nan 0.000 0.433 15 K N -1.248 119.164 120.400 0.020 0.000 2.026 15 K HA -0.117 4.203 4.320 0.000 0.000 0.208 15 K C 1.955 178.563 176.600 0.013 0.000 1.048 15 K CA 1.519 57.815 56.287 0.016 0.000 0.929 15 K CB -0.417 32.093 32.500 0.017 0.000 0.713 15 K HN 0.216 nan 8.250 nan 0.000 0.439 16 V N 1.963 121.884 119.914 0.013 0.000 2.317 16 V HA -0.287 3.833 4.120 0.000 0.000 0.251 16 V C 2.167 178.267 176.094 0.009 0.000 1.065 16 V CA 1.806 64.113 62.300 0.010 0.000 1.049 16 V CB -0.463 31.366 31.823 0.010 0.000 0.651 16 V HN 0.284 nan 8.190 nan 0.000 0.450 17 I N -0.419 120.157 120.570 0.010 0.000 2.252 17 I HA -0.184 3.986 4.170 0.000 0.000 0.245 17 I C 2.534 178.656 176.117 0.008 0.000 1.102 17 I CA 1.390 62.696 61.300 0.009 0.000 1.385 17 I CB -0.424 37.582 38.000 0.010 0.000 1.064 17 I HN 0.396 nan 8.210 nan 0.000 0.414 18 E N 1.240 121.446 120.200 0.009 0.000 2.031 18 E HA -0.249 4.101 4.350 0.000 0.000 0.193 18 E C 2.126 178.731 176.600 0.007 0.000 0.994 18 E CA 1.232 57.637 56.400 0.009 0.000 0.800 18 E CB -0.202 29.503 29.700 0.010 0.000 0.752 18 E HN 0.491 nan 8.360 nan 0.000 0.447 19 K N 1.116 121.521 120.400 0.008 0.000 2.097 19 K HA -0.005 4.315 4.320 0.000 0.000 0.206 19 K C 1.146 177.749 176.600 0.005 0.000 1.049 19 K CA 0.572 56.862 56.287 0.006 0.000 0.933 19 K CB -0.255 32.249 32.500 0.007 0.000 0.717 19 K HN 0.037 nan 8.250 nan 0.000 0.442 20 A N 1.892 124.716 122.820 0.006 0.000 2.615 20 A HA -0.161 4.159 4.320 0.000 0.000 0.230 20 A C 0.682 178.268 177.584 0.004 0.000 1.062 20 A CA 0.557 52.596 52.037 0.005 0.000 0.758 20 A CB 0.133 19.136 19.000 0.005 0.000 0.995 20 A HN 0.212 nan 8.150 nan 0.000 0.511 21 D N -0.659 119.742 120.400 0.003 0.000 2.525 21 D HA 0.077 4.717 4.640 0.000 0.000 0.248 21 D C 0.463 176.764 176.300 0.002 0.000 1.000 21 D CA 1.218 55.220 54.000 0.002 0.000 0.923 21 D CB 0.124 40.925 40.800 0.002 0.000 1.101 21 D HN 0.874 nan 8.370 nan 0.000 0.493 22 N N -1.869 116.832 118.700 0.001 0.000 2.571 22 N HA 0.526 5.266 4.740 0.000 0.000 0.273 22 N C 0.618 176.128 175.510 -0.001 0.000 1.340 22 N CA -0.332 52.718 53.050 -0.000 0.000 0.789 22 N CB 1.920 40.407 38.487 -0.001 0.000 1.514 22 N HN -0.161 nan 8.380 nan 0.000 0.499 23 A N 0.732 123.550 122.820 -0.002 0.000 1.873 23 A HA -0.181 4.139 4.320 0.000 0.000 0.218 23 A C 2.285 179.867 177.584 -0.004 0.000 1.193 23 A CA 2.423 54.458 52.037 -0.004 0.000 0.629 23 A CB -1.619 17.377 19.000 -0.007 0.000 0.826 23 A HN 0.847 nan 8.150 nan 0.000 0.447 24 A N -1.383 121.434 122.820 -0.005 0.000 1.940 24 A HA -0.229 4.091 4.320 0.000 0.000 0.219 24 A C 2.144 179.726 177.584 -0.003 0.000 1.176 24 A CA 1.963 53.997 52.037 -0.005 0.000 0.631 24 A CB -0.514 18.483 19.000 -0.005 0.000 0.814 24 A HN 0.652 nan 8.150 nan 0.000 0.446 25 Q N -0.826 118.974 119.800 -0.001 0.000 2.172 25 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 25 Q C 1.953 177.954 176.000 0.002 0.000 0.964 25 Q CA 1.436 57.239 55.803 0.001 0.000 0.855 25 Q CB -0.110 28.629 28.738 0.002 0.000 0.918 25 Q HN 0.448 nan 8.270 nan 0.000 0.444 26 V N 0.633 120.548 119.914 0.002 0.000 2.323 26 V HA -0.233 3.887 4.120 0.000 0.000 0.244 26 V C 2.218 178.313 176.094 0.003 0.000 1.041 26 V CA 1.912 64.214 62.300 0.004 0.000 1.025 26 V CB -0.493 31.332 31.823 0.004 0.000 0.656 26 V HN 0.358 nan 8.190 nan 0.000 0.451 27 K N 0.264 120.664 120.400 0.000 0.000 2.044 27 K HA -0.312 4.008 4.320 0.000 0.000 0.210 27 K C 1.917 178.516 176.600 -0.001 0.000 1.049 27 K CA 2.459 58.745 56.287 -0.002 0.000 0.927 27 K CB -0.373 32.122 32.500 -0.007 0.000 0.713 27 K HN 0.493 nan 8.250 nan 0.000 0.443 28 D N -0.288 120.112 120.400 -0.001 0.000 2.123 28 D HA -0.132 4.508 4.640 0.000 0.000 0.196 28 D C 1.700 178.002 176.300 0.002 0.000 0.992 28 D CA 1.543 55.543 54.000 0.000 0.000 0.833 28 D CB -0.062 40.738 40.800 0.000 0.000 0.954 28 D HN 0.380 nan 8.370 nan 0.000 0.455 29 A N -0.068 122.755 122.820 0.004 0.000 1.877 29 A HA -0.095 4.225 4.320 0.000 0.000 0.216 29 A C 2.377 179.966 177.584 0.008 0.000 1.186 29 A CA 1.182 53.223 52.037 0.007 0.000 0.620 29 A CB -0.880 18.125 19.000 0.008 0.000 0.822 29 A HN 0.346 nan 8.150 nan 0.000 0.443 30 L N -0.654 120.573 121.223 0.007 0.000 2.083 30 L HA -0.160 4.180 4.340 0.000 0.000 0.209 30 L C 2.761 179.634 176.870 0.005 0.000 1.083 30 L CA 1.710 56.554 54.840 0.008 0.000 0.752 30 L CB -0.905 41.159 42.059 0.008 0.000 0.899 30 L HN 0.335 nan 8.230 nan 0.000 0.433 31 T N -0.384 114.172 114.554 0.003 0.000 2.746 31 T HA -0.187 4.163 4.350 0.000 0.000 0.267 31 T C 1.895 176.595 174.700 0.000 0.000 1.039 31 T CA 1.326 63.426 62.100 0.000 0.000 1.142 31 T CB -0.103 68.764 68.868 -0.001 0.000 0.866 31 T HN 0.311 nan 8.240 nan 0.000 0.444 32 K N 0.724 121.125 120.400 0.002 0.000 2.057 32 K HA 0.048 4.368 4.320 0.000 0.000 0.207 32 K C 2.397 179.000 176.600 0.005 0.000 1.049 32 K CA 1.203 57.492 56.287 0.003 0.000 0.931 32 K CB -0.257 32.245 32.500 0.005 0.000 0.714 32 K HN 0.319 nan 8.250 nan 0.000 0.440 33 M N 0.298 119.904 119.600 0.010 0.000 2.117 33 M HA -0.178 4.302 4.480 0.000 0.000 0.262 33 M C 2.417 178.725 176.300 0.013 0.000 1.065 33 M CA 1.481 56.791 55.300 0.017 0.000 1.114 33 M CB -0.243 32.370 32.600 0.022 0.000 1.361 33 M HN 0.116 nan 8.290 nan 0.000 0.408 34 R N 0.391 120.895 120.500 0.006 0.000 2.097 34 R HA -0.201 4.139 4.340 0.000 0.000 0.236 34 R C 2.234 178.526 176.300 -0.013 0.000 1.135 34 R CA 2.028 58.127 56.100 -0.001 0.000 0.934 34 R CB -0.488 29.809 30.300 -0.004 0.000 0.846 34 R HN 0.402 nan 8.270 nan 0.000 0.431 35 A N 0.621 123.432 122.820 -0.014 0.000 1.903 35 A HA -0.255 4.065 4.320 0.000 0.000 0.219 35 A C 2.358 179.919 177.584 -0.038 0.000 1.191 35 A CA 2.288 54.311 52.037 -0.023 0.000 0.638 35 A CB -0.959 18.031 19.000 -0.016 0.000 0.823 35 A HN 0.593 nan 8.150 nan 0.000 0.451 36 A N -0.493 122.311 122.820 -0.027 0.000 1.877 36 A HA 0.164 4.484 4.320 0.000 0.000 0.216 36 A C 2.552 180.084 177.584 -0.085 0.000 1.186 36 A CA 2.296 54.311 52.037 -0.036 0.000 0.620 36 A CB -1.114 17.886 19.000 -0.000 0.000 0.822 36 A HN 1.182 nan 8.150 nan 0.000 0.443 37 A N -0.303 122.485 122.820 -0.053 0.000 1.902 37 A HA -0.049 4.271 4.320 0.000 0.000 0.217 37 A C 2.176 179.597 177.584 -0.271 0.000 1.181 37 A CA 1.492 53.481 52.037 -0.081 0.000 0.623 37 A CB -0.618 18.438 19.000 0.093 0.000 0.818 37 A HN 0.470 nan 8.150 nan 0.000 0.443 38 L N -0.866 120.269 121.223 -0.147 0.000 2.083 38 L HA -0.205 4.135 4.340 0.000 0.000 0.209 38 L C 2.339 179.091 176.870 -0.196 0.000 1.083 38 L CA 1.885 56.639 54.840 -0.144 0.000 0.752 38 L CB -0.558 41.460 42.059 -0.068 0.000 0.899 38 L HN 0.424 nan 8.230 nan 0.000 0.433 39 D N -0.206 120.087 120.400 -0.178 0.000 2.123 39 D HA -0.123 4.517 4.640 0.000 0.000 0.200 39 D C 2.165 178.329 176.300 -0.228 0.000 0.976 39 D CA 1.186 55.094 54.000 -0.153 0.000 0.831 39 D CB 0.177 40.920 40.800 -0.096 0.000 0.974 39 D HN 0.231 nan 8.370 nan 0.000 0.469 40 A N 0.115 122.708 122.820 -0.378 0.000 1.972 40 A HA -0.205 4.115 4.320 0.000 0.000 0.219 40 A C 2.092 179.228 177.584 -0.747 0.000 1.169 40 A CA 1.409 53.137 52.037 -0.516 0.000 0.635 40 A CB -0.724 17.894 19.000 -0.637 0.000 0.810 40 A HN 0.331 nan 8.150 nan 0.000 0.446 41 Q N -0.537 118.680 119.800 -0.972 0.000 2.368 41 Q HA -0.169 4.171 4.340 0.000 0.000 0.210 41 Q C 1.619 177.532 176.000 -0.145 0.000 0.982 41 Q CA 1.541 56.990 55.803 -0.591 0.000 0.884 41 Q CB -0.055 28.477 28.738 -0.343 0.000 0.933 41 Q HN 0.692 nan 8.270 nan 0.000 0.460 42 K N -0.622 119.705 120.400 -0.122 0.000 2.314 42 K HA 0.134 4.454 4.320 0.000 0.000 0.198 42 K C 0.312 176.933 176.600 0.035 0.000 1.045 42 K CA 0.319 56.592 56.287 -0.023 0.000 0.988 42 K CB 0.402 32.877 32.500 -0.040 0.000 0.783 42 K HN 0.081 nan 8.250 nan 0.000 0.484 43 A N 1.171 124.027 122.820 0.059 0.000 2.371 43 A HA 0.217 4.537 4.320 0.000 0.000 0.257 43 A C -0.246 177.421 177.584 0.137 0.000 1.089 43 A CA -0.109 51.981 52.037 0.088 0.000 0.794 43 A CB 0.468 19.518 19.000 0.085 0.000 1.029 43 A HN 0.061 nan 8.150 nan 0.000 0.488 44 T N 5.134 119.699 114.554 0.020 0.000 2.728 44 T HA 0.481 4.831 4.350 0.000 0.000 0.296 44 T C -2.243 172.361 174.700 -0.160 0.000 0.940 44 T CA -0.618 61.426 62.100 -0.094 0.000 1.013 44 T CB 0.628 69.453 68.868 -0.073 0.000 0.912 44 T HN 0.599 nan 8.240 nan 0.000 0.484 45 P HA 0.242 nan 4.420 nan 0.000 0.274 45 P C -2.222 174.982 177.300 -0.161 0.000 1.231 45 P CA -1.643 61.298 63.100 -0.266 0.000 0.790 45 P CB 0.614 32.006 31.700 -0.513 0.000 0.951 46 P HA -0.153 nan 4.420 nan 0.000 0.215 46 P C 1.486 178.758 177.300 -0.047 0.000 1.157 46 P CA 1.796 64.869 63.100 -0.045 0.000 0.874 46 P CB -0.009 31.681 31.700 -0.016 0.000 0.790 47 K N -0.773 119.606 120.400 -0.035 0.000 2.442 47 K HA -0.025 4.295 4.320 0.000 0.000 0.198 47 K C 1.240 177.825 176.600 -0.025 0.000 1.044 47 K CA 0.827 57.111 56.287 -0.004 0.000 0.948 47 K CB -0.494 32.038 32.500 0.054 0.000 0.762 47 K HN 0.130 nan 8.250 nan 0.000 0.472 48 L N -0.222 120.939 121.223 -0.104 0.000 2.857 48 L HA 0.133 4.473 4.340 0.000 0.000 0.249 48 L C 1.190 177.999 176.870 -0.102 0.000 1.172 48 L CA -0.295 54.469 54.840 -0.126 0.000 0.980 48 L CB 0.136 42.038 42.059 -0.261 0.000 1.299 48 L HN 0.073 nan 8.230 nan 0.000 0.535 49 E N 1.261 121.416 120.200 -0.076 0.000 2.181 49 E HA -0.327 4.023 4.350 0.000 0.000 0.225 49 E C 0.856 177.431 176.600 -0.042 0.000 1.073 49 E CA 2.106 58.474 56.400 -0.053 0.000 0.916 49 E CB 0.099 29.779 29.700 -0.033 0.000 0.793 49 E HN 0.411 nan 8.360 nan 0.000 0.472 50 D N -0.276 120.104 120.400 -0.033 0.000 2.340 50 D HA 0.029 4.669 4.640 0.000 0.000 0.217 50 D C -0.237 176.050 176.300 -0.021 0.000 1.081 50 D CA 0.124 54.111 54.000 -0.022 0.000 0.842 50 D CB 0.311 41.103 40.800 -0.014 0.000 0.934 50 D HN -0.074 nan 8.370 nan 0.000 0.511 51 K N 0.409 120.791 120.400 -0.031 0.000 2.118 51 K HA 0.217 4.537 4.320 0.000 0.000 0.267 51 K C 0.290 176.876 176.600 -0.024 0.000 0.991 51 K CA -0.350 55.922 56.287 -0.025 0.000 0.916 51 K CB 1.617 34.098 32.500 -0.032 0.000 1.041 51 K HN -0.035 nan 8.250 nan 0.000 0.455 52 S N 2.470 118.162 115.700 -0.013 0.000 2.585 52 S HA 0.127 4.597 4.470 0.000 0.000 0.273 52 S C -1.350 173.246 174.600 -0.006 0.000 1.339 52 S CA -0.968 57.227 58.200 -0.008 0.000 1.028 52 S CB 0.587 63.785 63.200 -0.002 0.000 0.906 52 S HN 0.352 nan 8.310 nan 0.000 0.528 53 P HA -0.031 nan 4.420 nan 0.000 0.222 53 P C 0.620 177.927 177.300 0.011 0.000 1.147 53 P CA 0.911 64.014 63.100 0.006 0.000 0.790 53 P CB 0.008 31.712 31.700 0.008 0.000 0.780 54 D N 0.058 120.462 120.400 0.007 0.000 2.323 54 D HA -0.039 4.601 4.640 0.000 0.000 0.209 54 D C 0.523 176.829 176.300 0.011 0.000 0.973 54 D CA 0.206 54.211 54.000 0.009 0.000 0.874 54 D CB -0.207 40.597 40.800 0.006 0.000 0.930 54 D HN 0.131 nan 8.370 nan 0.000 0.521 55 S N 0.080 115.785 115.700 0.010 0.000 2.568 55 S HA 0.086 4.556 4.470 0.000 0.000 0.282 55 S C -1.654 172.959 174.600 0.023 0.000 1.338 55 S CA -0.935 57.273 58.200 0.014 0.000 1.045 55 S CB 1.413 64.617 63.200 0.007 0.000 0.873 55 S HN -0.098 nan 8.310 nan 0.000 0.516 56 P HA -0.112 nan 4.420 nan 0.000 0.216 56 P C 1.072 178.415 177.300 0.071 0.000 1.150 56 P CA 1.378 64.507 63.100 0.049 0.000 0.843 56 P CB 0.017 31.748 31.700 0.052 0.000 0.787 57 E N -1.172 119.071 120.200 0.073 0.000 2.017 57 E HA -0.150 4.200 4.350 0.000 0.000 0.193 57 E C 2.072 178.630 176.600 -0.070 0.000 0.997 57 E CA 1.248 57.691 56.400 0.072 0.000 0.804 57 E CB -0.945 28.811 29.700 0.092 0.000 0.757 57 E HN 0.068 nan 8.360 nan 0.000 0.448 58 M N 0.269 119.836 119.600 -0.055 0.000 2.089 58 M HA -0.228 4.252 4.480 0.000 0.000 0.257 58 M C 2.382 178.725 176.300 0.070 0.000 1.071 58 M CA 1.307 56.599 55.300 -0.013 0.000 1.096 58 M CB -1.222 31.376 32.600 -0.004 0.000 1.330 58 M HN 0.297 nan 8.290 nan 0.000 0.403 59 C N 0.083 119.413 119.300 0.050 0.000 2.446 59 C HA -0.165 4.295 4.460 0.000 0.000 0.277 59 C C 2.464 177.493 174.990 0.064 0.000 1.275 59 C CA 1.280 60.330 59.018 0.053 0.000 1.727 59 C CB -1.113 26.647 27.740 0.033 0.000 2.010 59 C HN 0.598 nan 8.230 nan 0.000 0.486 60 D N -0.424 120.025 120.400 0.081 0.000 2.178 60 D HA -0.155 4.485 4.640 0.000 0.000 0.202 60 D C 1.822 178.192 176.300 0.118 0.000 0.974 60 D CA 0.911 54.980 54.000 0.115 0.000 0.841 60 D CB -0.252 40.664 40.800 0.194 0.000 0.953 60 D HN 0.457 nan 8.370 nan 0.000 0.478 61 F N 1.091 120.951 119.950 -0.150 0.000 2.075 61 F HA -0.055 4.472 4.527 0.000 0.000 0.297 61 F C 2.195 178.006 175.800 0.018 0.000 1.113 61 F CA 1.776 59.649 58.000 -0.211 0.000 1.218 61 F CB -0.793 37.970 39.000 -0.394 0.000 0.984 61 F HN 0.011 nan 8.300 nan 0.000 0.472 62 A N 0.648 123.516 122.820 0.080 0.000 1.917 62 A HA -0.158 4.162 4.320 0.000 0.000 0.219 62 A C 2.426 180.045 177.584 0.057 0.000 1.182 62 A CA 2.196 54.280 52.037 0.078 0.000 0.633 62 A CB -1.700 17.361 19.000 0.103 0.000 0.819 62 A HN 0.573 nan 8.150 nan 0.000 0.448 63 A N -0.549 122.286 122.820 0.026 0.000 1.940 63 A HA 0.086 4.406 4.320 0.000 0.000 0.219 63 A C 2.430 180.016 177.584 0.002 0.000 1.176 63 A CA 2.005 54.060 52.037 0.029 0.000 0.631 63 A CB -1.462 17.549 19.000 0.018 0.000 0.814 63 A HN 0.818 nan 8.150 nan 0.000 0.446 64 G N -0.890 107.833 108.800 -0.128 0.000 2.476 64 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 64 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 64 G C 1.371 176.066 174.900 -0.341 0.000 1.164 64 G CA 1.236 46.162 45.100 -0.291 0.000 0.768 64 G HN 0.509 nan 8.290 nan 0.000 0.560 65 F N -0.263 119.594 119.950 -0.154 0.000 2.259 65 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 65 F C 2.469 178.239 175.800 -0.049 0.000 1.088 65 F CA 1.124 59.048 58.000 -0.126 0.000 1.358 65 F CB -0.290 38.604 39.000 -0.177 0.000 1.040 65 F HN 0.188 nan 8.300 nan 0.000 0.505 66 H N 0.817 119.928 119.070 0.069 0.000 2.321 66 H HA -0.164 4.392 4.556 0.000 0.000 0.300 66 H C 2.256 177.588 175.328 0.007 0.000 1.087 66 H CA 1.810 57.878 56.048 0.033 0.000 1.319 66 H CB -0.056 29.717 29.762 0.018 0.000 1.379 66 H HN 0.063 nan 8.280 nan 0.000 0.501 67 I N 1.014 121.606 120.570 0.036 0.000 2.127 67 I HA -0.272 3.898 4.170 0.000 0.000 0.241 67 I C 2.881 178.955 176.117 -0.072 0.000 1.075 67 I CA 0.760 62.041 61.300 -0.032 0.000 1.334 67 I CB -1.416 36.570 38.000 -0.024 0.000 1.040 67 I HN 0.267 nan 8.210 nan 0.000 0.405 68 L N 0.532 121.719 121.223 -0.060 0.000 2.012 68 L HA -0.167 4.173 4.340 0.000 0.000 0.210 68 L C 2.549 179.403 176.870 -0.027 0.000 1.073 68 L CA 1.608 56.424 54.840 -0.040 0.000 0.748 68 L CB -0.561 41.488 42.059 -0.017 0.000 0.891 68 L HN -0.002 nan 8.230 nan 0.000 0.431 69 V N -0.055 119.842 119.914 -0.029 0.000 2.287 69 V HA -0.252 3.868 4.120 0.000 0.000 0.248 69 V C 2.649 178.689 176.094 -0.090 0.000 1.053 69 V CA 1.808 64.077 62.300 -0.052 0.000 1.027 69 V CB -1.812 29.973 31.823 -0.065 0.000 0.646 69 V HN 0.633 nan 8.190 nan 0.000 0.447 70 G N -0.924 107.782 108.800 -0.156 0.000 2.505 70 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 70 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 70 G C 1.516 176.369 174.900 -0.078 0.000 1.145 70 G CA 1.090 46.103 45.100 -0.144 0.000 0.761 70 G HN 0.585 nan 8.290 nan 0.000 0.571 71 Q N -0.462 119.301 119.800 -0.062 0.000 2.163 71 Q HA 0.157 4.497 4.340 0.000 0.000 0.198 71 Q C 2.686 178.671 176.000 -0.024 0.000 0.954 71 Q CA 0.451 56.230 55.803 -0.040 0.000 0.851 71 Q CB -0.048 28.667 28.738 -0.038 0.000 0.928 71 Q HN 0.513 nan 8.270 nan 0.000 0.459 72 I N 1.476 122.033 120.570 -0.021 0.000 2.208 72 I HA -0.289 3.881 4.170 0.000 0.000 0.245 72 I C 1.629 177.745 176.117 -0.002 0.000 1.097 72 I CA 1.071 62.367 61.300 -0.007 0.000 1.363 72 I CB -0.301 37.697 38.000 -0.003 0.000 1.051 72 I HN 0.164 nan 8.210 nan 0.000 0.413 73 D N 0.968 121.361 120.400 -0.011 0.000 2.123 73 D HA -0.189 4.451 4.640 0.000 0.000 0.196 73 D C 1.742 178.057 176.300 0.025 0.000 0.992 73 D CA 1.341 55.343 54.000 0.003 0.000 0.833 73 D CB -0.405 40.386 40.800 -0.014 0.000 0.954 73 D HN 0.312 nan 8.370 nan 0.000 0.455 74 D N 0.640 121.040 120.400 0.000 0.000 2.116 74 D HA -0.148 4.492 4.640 0.000 0.000 0.193 74 D C 2.018 178.341 176.300 0.038 0.000 0.998 74 D CA 1.506 55.505 54.000 -0.001 0.000 0.836 74 D CB -0.376 40.407 40.800 -0.029 0.000 0.951 74 D HN 0.170 nan 8.370 nan 0.000 0.449 75 A N 0.525 123.360 122.820 0.026 0.000 1.930 75 A HA -0.087 4.233 4.320 0.000 0.000 0.217 75 A C 2.417 180.029 177.584 0.047 0.000 1.175 75 A CA 0.748 52.804 52.037 0.032 0.000 0.627 75 A CB -0.715 18.295 19.000 0.016 0.000 0.815 75 A HN 0.204 nan 8.150 nan 0.000 0.443 76 L N -1.523 119.727 121.223 0.045 0.000 2.083 76 L HA -0.218 4.122 4.340 0.000 0.000 0.209 76 L C 2.581 179.483 176.870 0.053 0.000 1.083 76 L CA 1.842 56.704 54.840 0.037 0.000 0.752 76 L CB -0.608 41.467 42.059 0.026 0.000 0.899 76 L HN 0.707 nan 8.230 nan 0.000 0.433 77 H N 0.014 119.078 119.070 -0.010 0.000 2.319 77 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 77 H C 2.227 177.551 175.328 -0.007 0.000 1.092 77 H CA 1.812 57.854 56.048 -0.009 0.000 1.302 77 H CB 0.112 29.868 29.762 -0.010 0.000 1.373 77 H HN 0.153 nan 8.280 nan 0.000 0.497 78 L N -0.073 121.261 121.223 0.184 0.000 1.988 78 L HA -0.123 4.217 4.340 0.000 0.000 0.207 78 L C 2.964 179.850 176.870 0.027 0.000 1.071 78 L CA 1.068 55.975 54.840 0.113 0.000 0.744 78 L CB -0.759 41.354 42.059 0.090 0.000 0.893 78 L HN 0.435 nan 8.230 nan 0.000 0.433 79 A N -0.193 122.639 122.820 0.020 0.000 1.997 79 A HA -0.278 4.042 4.320 0.000 0.000 0.221 79 A C 2.152 179.723 177.584 -0.022 0.000 1.172 79 A CA 2.206 54.244 52.037 0.000 0.000 0.645 79 A CB -0.746 18.256 19.000 0.003 0.000 0.813 79 A HN 0.506 nan 8.150 nan 0.000 0.454 80 N N -0.482 118.190 118.700 -0.046 0.000 2.216 80 N HA -0.087 4.653 4.740 0.000 0.000 0.183 80 N C 1.305 176.761 175.510 -0.090 0.000 1.017 80 N CA 1.075 54.080 53.050 -0.077 0.000 0.861 80 N CB -0.156 38.260 38.487 -0.119 0.000 0.986 80 N HN 0.646 nan 8.380 nan 0.000 0.428 81 E N -0.344 119.793 120.200 -0.105 0.000 2.494 81 E HA 0.066 4.416 4.350 0.000 0.000 0.193 81 E C 0.705 177.283 176.600 -0.036 0.000 1.074 81 E CA 0.109 56.461 56.400 -0.081 0.000 0.867 81 E CB -0.087 29.565 29.700 -0.079 0.000 0.924 81 E HN 0.437 nan 8.360 nan 0.000 0.502 82 G N 2.099 110.882 108.800 -0.028 0.000 2.189 82 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 82 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 82 G C 0.294 175.191 174.900 -0.004 0.000 0.975 82 G CA 0.282 45.373 45.100 -0.014 0.000 0.644 82 G HN 0.245 nan 8.290 nan 0.000 0.537 83 K N 1.206 121.607 120.400 0.002 0.000 2.199 83 K HA 0.370 4.690 4.320 0.000 0.000 0.226 83 K C 1.795 178.402 176.600 0.011 0.000 1.237 83 K CA -0.049 56.245 56.287 0.011 0.000 1.170 83 K CB 0.539 33.053 32.500 0.023 0.000 1.418 83 K HN 0.204 nan 8.250 nan 0.000 0.255 84 V N 1.914 121.832 119.914 0.006 0.000 2.255 84 V HA -0.330 3.790 4.120 0.000 0.000 0.247 84 V C 2.089 178.187 176.094 0.008 0.000 1.051 84 V CA 1.667 63.971 62.300 0.006 0.000 1.018 84 V CB -0.372 31.453 31.823 0.003 0.000 0.641 84 V HN 0.639 nan 8.190 nan 0.000 0.445 85 K N 0.946 121.351 120.400 0.007 0.000 2.057 85 K HA -0.196 4.124 4.320 0.000 0.000 0.206 85 K C 2.054 178.658 176.600 0.008 0.000 1.050 85 K CA 1.781 58.072 56.287 0.007 0.000 0.935 85 K CB -0.361 32.142 32.500 0.005 0.000 0.715 85 K HN 0.777 nan 8.250 nan 0.000 0.439 86 E N 1.395 121.601 120.200 0.010 0.000 2.216 86 E HA -0.042 4.308 4.350 0.000 0.000 0.192 86 E C 2.144 178.752 176.600 0.014 0.000 0.988 86 E CA 0.715 57.122 56.400 0.012 0.000 0.834 86 E CB -0.227 29.482 29.700 0.014 0.000 0.772 86 E HN 0.220 nan 8.360 nan 0.000 0.479 87 A N 1.918 124.748 122.820 0.017 0.000 1.892 87 A HA -0.316 4.004 4.320 0.000 0.000 0.218 87 A C 2.228 179.819 177.584 0.011 0.000 1.188 87 A CA 2.071 54.118 52.037 0.017 0.000 0.631 87 A CB -0.731 18.279 19.000 0.016 0.000 0.822 87 A HN 0.279 nan 8.150 nan 0.000 0.447 88 Q N -0.935 118.871 119.800 0.009 0.000 2.135 88 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 88 Q C 2.390 178.393 176.000 0.005 0.000 0.981 88 Q CA 1.589 57.397 55.803 0.007 0.000 0.856 88 Q CB -0.405 28.337 28.738 0.006 0.000 0.902 88 Q HN 0.714 nan 8.270 nan 0.000 0.425 89 A N 0.674 123.498 122.820 0.005 0.000 1.877 89 A HA -0.169 4.151 4.320 0.000 0.000 0.216 89 A C 2.255 179.839 177.584 0.001 0.000 1.186 89 A CA 1.656 53.694 52.037 0.002 0.000 0.620 89 A CB -0.970 18.032 19.000 0.002 0.000 0.822 89 A HN 0.433 nan 8.150 nan 0.000 0.443 90 A N -0.077 122.744 122.820 0.002 0.000 1.883 90 A HA 0.113 4.433 4.320 0.000 0.000 0.217 90 A C 2.538 180.121 177.584 -0.002 0.000 1.186 90 A CA 2.323 54.360 52.037 -0.001 0.000 0.624 90 A CB -1.138 17.864 19.000 0.004 0.000 0.822 90 A HN 1.131 nan 8.150 nan 0.000 0.444 91 A N -0.751 122.070 122.820 0.002 0.000 1.908 91 A HA -0.189 4.131 4.320 0.000 0.000 0.218 91 A C 1.987 179.571 177.584 0.000 0.000 1.181 91 A CA 1.815 53.853 52.037 0.002 0.000 0.627 91 A CB -0.505 18.498 19.000 0.006 0.000 0.818 91 A HN 0.475 nan 8.150 nan 0.000 0.445 92 E N -0.226 119.975 120.200 0.000 0.000 2.049 92 E HA -0.268 4.082 4.350 0.000 0.000 0.198 92 E C 2.121 178.718 176.600 -0.006 0.000 1.007 92 E CA 1.767 58.166 56.400 -0.001 0.000 0.809 92 E CB -0.394 29.306 29.700 -0.000 0.000 0.749 92 E HN 0.785 nan 8.360 nan 0.000 0.450 93 Q N 0.036 119.831 119.800 -0.009 0.000 2.297 93 Q HA -0.090 4.250 4.340 0.000 0.000 0.208 93 Q C 2.357 178.345 176.000 -0.021 0.000 0.981 93 Q CA 0.529 56.323 55.803 -0.014 0.000 0.876 93 Q CB -0.073 28.656 28.738 -0.015 0.000 0.921 93 Q HN 0.280 nan 8.270 nan 0.000 0.446 94 L N 0.243 121.455 121.223 -0.020 0.000 2.042 94 L HA -0.274 4.066 4.340 0.000 0.000 0.210 94 L C 2.171 179.018 176.870 -0.038 0.000 1.076 94 L CA 1.363 56.186 54.840 -0.028 0.000 0.749 94 L CB -0.434 41.614 42.059 -0.018 0.000 0.893 94 L HN 0.201 nan 8.230 nan 0.000 0.432 95 K N -0.346 120.039 120.400 -0.025 0.000 2.127 95 K HA -0.248 4.072 4.320 0.000 0.000 0.208 95 K C 2.082 178.656 176.600 -0.043 0.000 1.047 95 K CA 2.144 58.416 56.287 -0.025 0.000 0.927 95 K CB -0.369 32.127 32.500 -0.006 0.000 0.716 95 K HN 0.561 nan 8.250 nan 0.000 0.450 96 T N -1.930 112.600 114.554 -0.042 0.000 2.821 96 T HA -0.104 4.246 4.350 0.000 0.000 0.267 96 T C 1.979 176.635 174.700 -0.074 0.000 1.046 96 T CA 1.731 63.803 62.100 -0.047 0.000 1.139 96 T CB -0.546 68.301 68.868 -0.035 0.000 0.871 96 T HN 0.062 nan 8.240 nan 0.000 0.454 97 T N 1.571 116.074 114.554 -0.086 0.000 2.788 97 T HA -0.095 4.255 4.350 0.000 0.000 0.268 97 T C 2.343 176.927 174.700 -0.193 0.000 1.044 97 T CA 1.370 63.397 62.100 -0.121 0.000 1.139 97 T CB -0.933 67.867 68.868 -0.113 0.000 0.867 97 T HN 0.596 nan 8.240 nan 0.000 0.454 98 C N 1.922 121.099 119.300 -0.206 0.000 2.436 98 C HA -0.068 4.392 4.460 0.000 0.000 0.277 98 C C 2.641 177.343 174.990 -0.479 0.000 1.241 98 C CA 0.429 59.224 59.018 -0.372 0.000 1.721 98 C CB -1.562 26.037 27.740 -0.235 0.000 2.043 98 C HN 0.640 nan 8.230 nan 0.000 0.472 99 N N 1.607 120.186 118.700 -0.202 0.000 2.084 99 N HA -0.083 4.657 4.740 0.000 0.000 0.190 99 N C 1.973 177.437 175.510 -0.075 0.000 1.030 99 N CA 1.199 54.205 53.050 -0.074 0.000 0.849 99 N CB -0.301 38.180 38.487 -0.010 0.000 1.012 99 N HN 0.519 nan 8.380 nan 0.000 0.423 100 A N 0.648 123.409 122.820 -0.098 0.000 1.927 100 A HA -0.272 4.048 4.320 0.000 0.000 0.220 100 A C 2.520 180.048 177.584 -0.093 0.000 1.185 100 A CA 1.603 53.589 52.037 -0.086 0.000 0.639 100 A CB -1.289 17.661 19.000 -0.083 0.000 0.820 100 A HN 0.592 nan 8.150 nan 0.000 0.451 101 C N -1.293 117.928 119.300 -0.132 0.000 2.486 101 C HA 0.006 4.466 4.460 0.000 0.000 0.279 101 C C 2.515 177.555 174.990 0.084 0.000 1.302 101 C CA 1.087 60.081 59.018 -0.041 0.000 1.720 101 C CB -1.544 26.106 27.740 -0.149 0.000 2.030 101 C HN 0.749 nan 8.230 nan 0.000 0.490 102 H N -0.324 118.761 119.070 0.024 0.000 2.353 102 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 102 H C 2.386 177.705 175.328 -0.014 0.000 1.090 102 H CA 1.601 57.669 56.048 0.035 0.000 1.327 102 H CB -0.001 29.779 29.762 0.030 0.000 1.383 102 H HN 0.480 nan 8.280 nan 0.000 0.508 103 Q N 1.038 120.877 119.800 0.065 0.000 2.135 103 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 103 Q C 1.971 177.906 176.000 -0.109 0.000 0.981 103 Q CA 1.338 57.129 55.803 -0.019 0.000 0.856 103 Q CB -0.083 28.632 28.738 -0.038 0.000 0.902 103 Q HN 0.511 nan 8.270 nan 0.000 0.425 104 K N -1.004 119.255 120.400 -0.236 0.000 2.067 104 K HA -0.035 4.285 4.320 0.000 0.000 0.203 104 K C 1.273 177.524 176.600 -0.582 0.000 1.048 104 K CA 1.021 56.953 56.287 -0.592 0.000 0.954 104 K CB 0.216 32.022 32.500 -1.157 0.000 0.737 104 K HN 0.215 nan 8.250 nan 0.000 0.444 105 Y N -0.747 119.610 120.300 0.096 0.000 2.499 105 Y HA 0.239 4.789 4.550 -0.000 0.000 0.253 105 Y C 0.885 176.833 175.900 0.079 0.000 1.105 105 Y CA -0.860 57.288 58.100 0.080 0.000 1.240 105 Y CB 0.588 39.121 38.460 0.121 0.000 1.289 105 Y HN -0.140 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.625 120.500 0.209 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.172 56.100 0.120 0.000 0.921 106 R CB 0.000 30.315 30.300 0.025 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535