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 3foo_1_C 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N 0.566 120.969 120.400 0.004 0.000 2.378 2 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 2 D C 1.616 177.928 176.300 0.021 0.000 1.180 2 D CA -0.241 53.766 54.000 0.012 0.000 0.895 2 D CB 0.688 41.496 40.800 0.014 0.000 1.192 2 D HN 0.494 nan 8.370 nan 0.000 0.438 3 L N 1.197 122.442 121.223 0.037 0.000 2.051 3 L HA -0.263 4.077 4.340 -0.000 0.000 0.214 3 L C 2.047 178.961 176.870 0.073 0.000 1.076 3 L CA 1.722 56.605 54.840 0.071 0.000 0.758 3 L CB -0.080 42.044 42.059 0.108 0.000 0.890 3 L HN 0.461 nan 8.230 nan 0.000 0.433 4 E N -0.306 119.926 120.200 0.053 0.000 2.038 4 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 4 E C 1.760 178.383 176.600 0.039 0.000 1.000 4 E CA 1.615 58.042 56.400 0.045 0.000 0.803 4 E CB -0.125 29.592 29.700 0.029 0.000 0.750 4 E HN 0.592 nan 8.360 nan 0.000 0.448 5 D N 0.573 120.990 120.400 0.028 0.000 2.117 5 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 5 D C 1.667 177.982 176.300 0.025 0.000 0.987 5 D CA 0.760 54.773 54.000 0.022 0.000 0.829 5 D CB -0.348 40.459 40.800 0.013 0.000 0.961 5 D HN 0.136 nan 8.370 nan 0.000 0.460 6 N N 0.540 119.254 118.700 0.024 0.000 2.120 6 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 6 N C 1.909 177.451 175.510 0.053 0.000 1.024 6 N CA 0.752 53.815 53.050 0.021 0.000 0.852 6 N CB -0.212 38.271 38.487 -0.006 0.000 1.003 6 N HN 0.200 nan 8.380 nan 0.000 0.424 7 M N 1.129 120.777 119.600 0.081 0.000 2.132 7 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 7 M C 1.835 178.185 176.300 0.082 0.000 1.065 7 M CA 1.007 56.374 55.300 0.113 0.000 1.122 7 M CB -0.879 31.804 32.600 0.137 0.000 1.365 7 M HN 0.104 nan 8.290 nan 0.000 0.411 8 E N 0.223 120.457 120.200 0.057 0.000 2.049 8 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 8 E C 1.951 178.574 176.600 0.040 0.000 1.007 8 E CA 2.010 58.436 56.400 0.042 0.000 0.809 8 E CB -0.395 29.323 29.700 0.030 0.000 0.749 8 E HN 0.473 nan 8.360 nan 0.000 0.450 9 T N 1.739 116.314 114.554 0.036 0.000 2.720 9 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 9 T C 1.891 176.613 174.700 0.036 0.000 1.037 9 T CA 0.864 62.981 62.100 0.029 0.000 1.144 9 T CB -0.176 68.705 68.868 0.021 0.000 0.864 9 T HN -0.015 nan 8.240 nan 0.000 0.444 10 L N 1.606 122.860 121.223 0.052 0.000 2.017 10 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 10 L C 2.349 179.252 176.870 0.056 0.000 1.073 10 L CA 1.518 56.394 54.840 0.060 0.000 0.745 10 L CB -1.332 40.781 42.059 0.091 0.000 0.894 10 L HN 0.214 nan 8.230 nan 0.000 0.432 11 N N -0.309 118.428 118.700 0.062 0.000 2.062 11 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 11 N C 1.498 177.032 175.510 0.039 0.000 1.042 11 N CA 1.533 54.616 53.050 0.056 0.000 0.845 11 N CB -0.109 38.414 38.487 0.060 0.000 1.024 11 N HN 0.238 nan 8.380 nan 0.000 0.424 12 D N -0.117 120.303 120.400 0.033 0.000 2.104 12 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 12 D C 1.423 177.736 176.300 0.022 0.000 0.994 12 D CA 1.124 55.139 54.000 0.025 0.000 0.830 12 D CB -0.706 40.106 40.800 0.021 0.000 0.959 12 D HN 0.414 nan 8.370 nan 0.000 0.452 13 N N -0.277 118.437 118.700 0.023 0.000 2.381 13 N HA -0.071 4.668 4.740 -0.000 0.000 0.182 13 N C 1.559 177.081 175.510 0.019 0.000 1.025 13 N CA 0.051 53.112 53.050 0.019 0.000 0.888 13 N CB 0.025 38.523 38.487 0.019 0.000 0.965 13 N HN 0.012 nan 8.380 nan 0.000 0.438 14 L N 1.219 122.456 121.223 0.023 0.000 2.156 14 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 14 L C 1.615 178.496 176.870 0.018 0.000 1.095 14 L CA 1.561 56.414 54.840 0.021 0.000 0.770 14 L CB -0.108 41.966 42.059 0.026 0.000 0.914 14 L HN -0.003 nan 8.230 nan 0.000 0.439 15 K N -1.384 119.027 120.400 0.019 0.000 2.057 15 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 15 K C 1.944 178.551 176.600 0.013 0.000 1.049 15 K CA 1.451 57.748 56.287 0.016 0.000 0.931 15 K CB -0.319 32.191 32.500 0.017 0.000 0.714 15 K HN 0.186 nan 8.250 nan 0.000 0.440 16 V N 1.835 121.757 119.914 0.012 0.000 2.343 16 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 16 V C 2.168 178.267 176.094 0.009 0.000 1.051 16 V CA 1.642 63.948 62.300 0.010 0.000 1.036 16 V CB -0.396 31.432 31.823 0.009 0.000 0.654 16 V HN 0.261 nan 8.190 nan 0.000 0.451 17 I N 0.023 120.599 120.570 0.009 0.000 2.163 17 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 17 I C 2.562 178.683 176.117 0.008 0.000 1.085 17 I CA 1.710 63.015 61.300 0.008 0.000 1.347 17 I CB -0.482 37.524 38.000 0.009 0.000 1.044 17 I HN 0.411 nan 8.210 nan 0.000 0.408 18 E N 1.306 121.511 120.200 0.008 0.000 2.160 18 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 18 E C 1.440 178.044 176.600 0.007 0.000 0.991 18 E CA 1.204 57.609 56.400 0.008 0.000 0.810 18 E CB -0.208 29.497 29.700 0.009 0.000 0.742 18 E HN 0.626 nan 8.360 nan 0.000 0.466 19 K N 0.257 120.661 120.400 0.007 0.000 2.514 19 K HA 0.478 4.798 4.320 -0.000 0.000 0.207 19 K C 0.095 176.697 176.600 0.005 0.000 1.035 19 K CA -0.246 56.044 56.287 0.005 0.000 1.113 19 K CB 0.934 33.437 32.500 0.006 0.000 0.846 19 K HN -0.095 nan 8.250 nan 0.000 0.491 20 A N 1.157 123.979 122.820 0.004 0.000 2.371 20 A HA 0.100 4.420 4.320 -0.000 0.000 0.257 20 A C 0.066 177.651 177.584 0.002 0.000 1.089 20 A CA -0.264 51.775 52.037 0.003 0.000 0.794 20 A CB 0.557 19.559 19.000 0.003 0.000 1.029 20 A HN 0.234 nan 8.150 nan 0.000 0.488 21 D N 0.027 120.428 120.400 0.002 0.000 2.320 21 D HA 0.014 4.654 4.640 -0.000 0.000 0.228 21 D C 0.638 176.938 176.300 0.000 0.000 0.978 21 D CA 1.444 55.445 54.000 0.001 0.000 0.905 21 D CB -0.034 40.767 40.800 0.001 0.000 1.051 21 D HN 0.818 nan 8.370 nan 0.000 0.471 22 N N -0.917 117.782 118.700 -0.001 0.000 2.502 22 N HA 0.474 5.214 4.740 -0.000 0.000 0.280 22 N C 0.318 175.827 175.510 -0.003 0.000 1.223 22 N CA -0.161 52.888 53.050 -0.002 0.000 0.966 22 N CB 1.031 39.517 38.487 -0.003 0.000 1.203 22 N HN -0.071 nan 8.380 nan 0.000 0.565 23 A N -0.617 122.200 122.820 -0.005 0.000 2.021 23 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 23 A C 2.060 179.640 177.584 -0.008 0.000 1.163 23 A CA 0.988 53.021 52.037 -0.007 0.000 0.676 23 A CB -1.315 17.678 19.000 -0.011 0.000 0.818 23 A HN 0.800 nan 8.150 nan 0.000 0.453 24 A N -0.132 122.683 122.820 -0.008 0.000 1.908 24 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 24 A C 2.105 179.686 177.584 -0.004 0.000 1.181 24 A CA 1.749 53.782 52.037 -0.007 0.000 0.627 24 A CB -0.559 18.437 19.000 -0.007 0.000 0.818 24 A HN 0.632 nan 8.150 nan 0.000 0.445 25 Q N -0.632 119.166 119.800 -0.003 0.000 2.084 25 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 25 Q C 2.131 178.131 176.000 0.001 0.000 0.978 25 Q CA 1.624 57.427 55.803 -0.000 0.000 0.844 25 Q CB -0.317 28.422 28.738 0.001 0.000 0.898 25 Q HN 0.504 nan 8.270 nan 0.000 0.426 26 V N 1.244 121.158 119.914 0.001 0.000 2.427 26 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 26 V C 2.233 178.328 176.094 0.002 0.000 1.051 26 V CA 1.624 63.925 62.300 0.002 0.000 1.048 26 V CB -0.472 31.352 31.823 0.002 0.000 0.666 26 V HN 0.296 nan 8.190 nan 0.000 0.456 27 K N 0.080 120.479 120.400 -0.002 0.000 2.025 27 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 27 K C 2.012 178.611 176.600 -0.001 0.000 1.049 27 K CA 1.986 58.271 56.287 -0.003 0.000 0.933 27 K CB -0.280 32.215 32.500 -0.009 0.000 0.714 27 K HN 0.467 nan 8.250 nan 0.000 0.438 28 D N 0.155 120.554 120.400 -0.001 0.000 2.104 28 D HA -0.135 4.504 4.640 -0.000 0.000 0.194 28 D C 1.658 177.959 176.300 0.002 0.000 0.994 28 D CA 1.647 55.647 54.000 -0.000 0.000 0.830 28 D CB -0.068 40.731 40.800 -0.000 0.000 0.959 28 D HN 0.296 nan 8.370 nan 0.000 0.452 29 A N -0.039 122.783 122.820 0.004 0.000 1.933 29 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 29 A C 2.465 180.054 177.584 0.008 0.000 1.175 29 A CA 1.105 53.146 52.037 0.006 0.000 0.628 29 A CB -0.806 18.198 19.000 0.008 0.000 0.814 29 A HN 0.380 nan 8.150 nan 0.000 0.444 30 L N -0.856 120.371 121.223 0.006 0.000 2.141 30 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 30 L C 2.684 179.557 176.870 0.006 0.000 1.094 30 L CA 1.572 56.416 54.840 0.007 0.000 0.763 30 L CB -0.558 41.505 42.059 0.007 0.000 0.908 30 L HN 0.341 nan 8.230 nan 0.000 0.437 31 T N -0.637 113.919 114.554 0.003 0.000 2.857 31 T HA -0.138 4.211 4.350 -0.000 0.000 0.266 31 T C 1.873 176.574 174.700 0.001 0.000 1.048 31 T CA 1.048 63.149 62.100 0.001 0.000 1.139 31 T CB -0.009 68.859 68.868 -0.001 0.000 0.874 31 T HN 0.284 nan 8.240 nan 0.000 0.455 32 K N 0.843 121.245 120.400 0.002 0.000 2.097 32 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 32 K C 2.318 178.920 176.600 0.005 0.000 1.050 32 K CA 1.107 57.395 56.287 0.003 0.000 0.938 32 K CB -0.218 32.285 32.500 0.005 0.000 0.718 32 K HN 0.324 nan 8.250 nan 0.000 0.442 33 M N 0.169 119.774 119.600 0.009 0.000 2.175 33 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 33 M C 2.366 178.673 176.300 0.012 0.000 1.063 33 M CA 1.385 56.694 55.300 0.016 0.000 1.119 33 M CB -0.159 32.453 32.600 0.020 0.000 1.377 33 M HN 0.087 nan 8.290 nan 0.000 0.415 34 R N 0.360 120.863 120.500 0.006 0.000 2.081 34 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 34 R C 2.238 178.532 176.300 -0.009 0.000 1.131 34 R CA 1.561 57.662 56.100 0.001 0.000 0.960 34 R CB -0.249 30.051 30.300 -0.001 0.000 0.856 34 R HN 0.369 nan 8.270 nan 0.000 0.436 35 A N 0.640 123.453 122.820 -0.011 0.000 1.883 35 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 35 A C 2.291 179.854 177.584 -0.035 0.000 1.186 35 A CA 1.839 53.864 52.037 -0.021 0.000 0.624 35 A CB -0.722 18.269 19.000 -0.015 0.000 0.822 35 A HN 0.503 nan 8.150 nan 0.000 0.444 36 A N -0.506 122.298 122.820 -0.027 0.000 1.968 36 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 36 A C 2.425 179.961 177.584 -0.081 0.000 1.169 36 A CA 1.749 53.763 52.037 -0.038 0.000 0.638 36 A CB -0.798 18.198 19.000 -0.008 0.000 0.812 36 A HN 0.992 nan 8.150 nan 0.000 0.446 37 A N -0.126 122.661 122.820 -0.055 0.000 1.930 37 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 37 A C 2.093 179.525 177.584 -0.252 0.000 1.175 37 A CA 1.308 53.292 52.037 -0.089 0.000 0.627 37 A CB -0.541 18.510 19.000 0.085 0.000 0.815 37 A HN 0.455 nan 8.150 nan 0.000 0.443 38 L N -0.912 120.229 121.223 -0.137 0.000 2.131 38 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 38 L C 2.191 178.950 176.870 -0.185 0.000 1.092 38 L CA 1.795 56.556 54.840 -0.131 0.000 0.759 38 L CB -0.415 41.607 42.059 -0.061 0.000 0.903 38 L HN 0.421 nan 8.230 nan 0.000 0.435 39 D N -0.526 119.766 120.400 -0.180 0.000 2.213 39 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 39 D C 2.157 178.323 176.300 -0.223 0.000 0.961 39 D CA 0.885 54.794 54.000 -0.153 0.000 0.853 39 D CB 0.211 40.955 40.800 -0.094 0.000 0.967 39 D HN 0.218 nan 8.370 nan 0.000 0.496 40 A N 0.131 122.725 122.820 -0.376 0.000 2.067 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 40 A C 2.013 179.114 177.584 -0.805 0.000 1.158 40 A CA 1.063 52.800 52.037 -0.500 0.000 0.661 40 A CB -0.583 18.097 19.000 -0.534 0.000 0.801 40 A HN 0.308 nan 8.150 nan 0.000 0.452 41 Q N -0.147 119.071 119.800 -0.969 0.000 2.364 41 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 41 Q C 1.445 177.368 176.000 -0.129 0.000 0.970 41 Q CA 1.328 56.767 55.803 -0.607 0.000 0.888 41 Q CB -0.039 28.489 28.738 -0.351 0.000 0.951 41 Q HN 0.656 nan 8.270 nan 0.000 0.469 42 K N -0.531 119.804 120.400 -0.108 0.000 2.379 42 K HA 0.204 4.523 4.320 -0.000 0.000 0.194 42 K C 0.180 176.805 176.600 0.042 0.000 1.031 42 K CA 0.178 56.457 56.287 -0.013 0.000 1.037 42 K CB 0.648 33.127 32.500 -0.036 0.000 0.824 42 K HN 0.091 nan 8.250 nan 0.000 0.516 43 A N 1.356 124.222 122.820 0.077 0.000 2.302 43 A HA 0.282 4.602 4.320 -0.000 0.000 0.285 43 A C -0.173 177.495 177.584 0.140 0.000 1.105 43 A CA -0.187 51.908 52.037 0.097 0.000 0.816 43 A CB 0.570 19.627 19.000 0.096 0.000 1.067 43 A HN 0.014 nan 8.150 nan 0.000 0.489 44 T N 4.583 119.148 114.554 0.018 0.000 2.743 44 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 44 T C -2.354 172.249 174.700 -0.160 0.000 0.945 44 T CA -0.646 61.391 62.100 -0.104 0.000 1.030 44 T CB 0.742 69.559 68.868 -0.084 0.000 0.912 44 T HN 0.568 nan 8.240 nan 0.000 0.483 45 P HA 0.244 nan 4.420 nan 0.000 0.275 45 P C -2.222 174.979 177.300 -0.164 0.000 1.228 45 P CA -1.710 61.236 63.100 -0.257 0.000 0.786 45 P CB 0.598 32.020 31.700 -0.463 0.000 0.927 46 P HA -0.189 nan 4.420 nan 0.000 0.217 46 P C 1.315 178.585 177.300 -0.050 0.000 1.151 46 P CA 1.875 64.946 63.100 -0.048 0.000 0.849 46 P CB 0.000 31.689 31.700 -0.020 0.000 0.787 47 K N -1.086 119.287 120.400 -0.045 0.000 2.283 47 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 47 K C 1.565 178.140 176.600 -0.042 0.000 1.048 47 K CA 0.858 57.136 56.287 -0.015 0.000 0.948 47 K CB -0.433 32.097 32.500 0.050 0.000 0.742 47 K HN 0.167 nan 8.250 nan 0.000 0.458 48 L N -0.048 121.102 121.223 -0.123 0.000 2.640 48 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 48 L C 1.021 177.825 176.870 -0.111 0.000 1.123 48 L CA 0.070 54.821 54.840 -0.148 0.000 0.900 48 L CB 0.027 41.902 42.059 -0.307 0.000 1.146 48 L HN 0.172 nan 8.230 nan 0.000 0.484 49 E N 1.110 121.259 120.200 -0.086 0.000 2.267 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 49 E C 0.993 177.567 176.600 -0.043 0.000 0.998 49 E CA 1.408 57.771 56.400 -0.062 0.000 0.830 49 E CB 0.067 29.739 29.700 -0.047 0.000 0.751 49 E HN 0.616 nan 8.360 nan 0.000 0.491 50 D N 0.241 120.619 120.400 -0.036 0.000 2.349 50 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 50 D C 0.391 176.678 176.300 -0.023 0.000 1.016 50 D CA 0.300 54.286 54.000 -0.024 0.000 0.870 50 D CB 0.166 40.956 40.800 -0.015 0.000 0.917 50 D HN -0.105 nan 8.370 nan 0.000 0.524 51 K N 1.540 121.920 120.400 -0.034 0.000 2.172 51 K HA 0.270 4.590 4.320 -0.000 0.000 0.276 51 K C 0.508 177.092 176.600 -0.025 0.000 1.013 51 K CA -0.376 55.895 56.287 -0.028 0.000 0.913 51 K CB 1.864 34.341 32.500 -0.038 0.000 1.055 51 K HN 0.109 nan 8.250 nan 0.000 0.461 52 S N 1.836 117.528 115.700 -0.014 0.000 2.584 52 S HA 0.147 4.616 4.470 -0.000 0.000 0.270 52 S C -1.788 172.807 174.600 -0.008 0.000 1.346 52 S CA -0.931 57.263 58.200 -0.009 0.000 1.018 52 S CB 0.521 63.718 63.200 -0.004 0.000 0.899 52 S HN 0.322 nan 8.310 nan 0.000 0.542 53 P HA 0.019 nan 4.420 nan 0.000 0.229 53 P C 0.486 177.792 177.300 0.010 0.000 1.160 53 P CA 0.805 63.907 63.100 0.005 0.000 0.777 53 P CB -0.144 31.561 31.700 0.008 0.000 0.814 54 D N -1.221 119.183 120.400 0.007 0.000 2.340 54 D HA -0.004 4.635 4.640 -0.000 0.000 0.217 54 D C 0.268 176.574 176.300 0.011 0.000 1.081 54 D CA 0.012 54.017 54.000 0.009 0.000 0.842 54 D CB -0.576 40.227 40.800 0.006 0.000 0.934 54 D HN 0.094 nan 8.370 nan 0.000 0.511 55 S N 0.458 116.164 115.700 0.009 0.000 2.584 55 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 55 S C -1.628 172.986 174.600 0.023 0.000 1.346 55 S CA -0.828 57.380 58.200 0.013 0.000 1.018 55 S CB 1.345 64.549 63.200 0.007 0.000 0.899 55 S HN -0.169 nan 8.310 nan 0.000 0.542 56 P HA -0.019 nan 4.420 nan 0.000 0.218 56 P C 0.934 178.279 177.300 0.076 0.000 1.149 56 P CA 1.018 64.149 63.100 0.050 0.000 0.817 56 P CB 0.019 31.750 31.700 0.052 0.000 0.785 57 E N -0.888 119.355 120.200 0.072 0.000 2.017 57 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 57 E C 2.095 178.662 176.600 -0.054 0.000 0.997 57 E CA 1.281 57.725 56.400 0.073 0.000 0.804 57 E CB -0.842 28.895 29.700 0.062 0.000 0.757 57 E HN 0.089 nan 8.360 nan 0.000 0.448 58 M N 0.095 119.668 119.600 -0.045 0.000 2.117 58 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 58 M C 2.345 178.696 176.300 0.084 0.000 1.065 58 M CA 1.099 56.395 55.300 -0.008 0.000 1.114 58 M CB -0.924 31.672 32.600 -0.006 0.000 1.361 58 M HN 0.293 nan 8.290 nan 0.000 0.408 59 C N 0.233 119.567 119.300 0.057 0.000 2.446 59 C HA -0.159 4.300 4.460 -0.000 0.000 0.277 59 C C 2.399 177.428 174.990 0.065 0.000 1.275 59 C CA 1.188 60.238 59.018 0.055 0.000 1.727 59 C CB -1.121 26.638 27.740 0.032 0.000 2.010 59 C HN 0.579 nan 8.230 nan 0.000 0.486 60 D N -0.387 120.068 120.400 0.091 0.000 2.178 60 D HA -0.139 4.500 4.640 -0.000 0.000 0.202 60 D C 1.823 178.204 176.300 0.136 0.000 0.974 60 D CA 0.792 54.868 54.000 0.127 0.000 0.841 60 D CB -0.219 40.708 40.800 0.212 0.000 0.953 60 D HN 0.438 nan 8.370 nan 0.000 0.478 61 F N 1.087 120.969 119.950 -0.112 0.000 2.102 61 F HA -0.033 4.494 4.527 0.000 0.000 0.298 61 F C 2.120 177.915 175.800 -0.008 0.000 1.105 61 F CA 1.711 59.598 58.000 -0.189 0.000 1.239 61 F CB -0.657 38.113 39.000 -0.383 0.000 0.991 61 F HN 0.010 nan 8.300 nan 0.000 0.474 62 A N 0.295 123.127 122.820 0.020 0.000 1.969 62 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 62 A C 2.370 179.969 177.584 0.024 0.000 1.169 62 A CA 1.459 53.522 52.037 0.043 0.000 0.635 62 A CB -1.495 17.561 19.000 0.092 0.000 0.810 62 A HN 0.516 nan 8.150 nan 0.000 0.445 63 A N -0.268 122.550 122.820 -0.005 0.000 1.933 63 A HA 0.107 4.426 4.320 -0.000 0.000 0.218 63 A C 2.396 179.964 177.584 -0.025 0.000 1.175 63 A CA 1.850 53.894 52.037 0.011 0.000 0.628 63 A CB -1.372 17.635 19.000 0.012 0.000 0.814 63 A HN 0.726 nan 8.150 nan 0.000 0.444 64 G N -0.984 107.710 108.800 -0.177 0.000 2.469 64 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 64 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 64 G C 1.346 176.002 174.900 -0.407 0.000 1.150 64 G CA 1.181 46.079 45.100 -0.336 0.000 0.763 64 G HN 0.522 nan 8.290 nan 0.000 0.561 65 F N -0.535 119.332 119.950 -0.139 0.000 2.367 65 F HA 0.117 4.644 4.527 -0.001 0.000 0.298 65 F C 2.375 178.158 175.800 -0.028 0.000 1.094 65 F CA 0.927 58.861 58.000 -0.110 0.000 1.409 65 F CB -0.277 38.623 39.000 -0.166 0.000 1.064 65 F HN 0.180 nan 8.300 nan 0.000 0.528 66 H N 0.701 119.806 119.070 0.059 0.000 2.321 66 H HA -0.149 4.406 4.556 -0.002 0.000 0.300 66 H C 2.192 177.522 175.328 0.004 0.000 1.087 66 H CA 1.926 57.991 56.048 0.027 0.000 1.319 66 H CB -0.062 29.707 29.762 0.012 0.000 1.379 66 H HN -0.015 nan 8.280 nan 0.000 0.501 67 I N -0.039 120.539 120.570 0.014 0.000 2.142 67 I HA -0.212 3.957 4.170 -0.000 0.000 0.240 67 I C 2.542 178.621 176.117 -0.065 0.000 1.078 67 I CA 0.898 62.168 61.300 -0.049 0.000 1.343 67 I CB -1.339 36.640 38.000 -0.034 0.000 1.046 67 I HN 0.320 nan 8.210 nan 0.000 0.405 68 L N 0.663 121.857 121.223 -0.048 0.000 2.013 68 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 68 L C 2.594 179.454 176.870 -0.016 0.000 1.073 68 L CA 1.653 56.477 54.840 -0.026 0.000 0.753 68 L CB -0.434 41.627 42.059 0.003 0.000 0.890 68 L HN -0.031 nan 8.230 nan 0.000 0.432 69 V N -0.174 119.733 119.914 -0.012 0.000 2.287 69 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 69 V C 2.593 178.644 176.094 -0.073 0.000 1.053 69 V CA 1.925 64.206 62.300 -0.033 0.000 1.027 69 V CB -1.607 30.194 31.823 -0.036 0.000 0.646 69 V HN 0.671 nan 8.190 nan 0.000 0.447 70 G N -1.180 107.541 108.800 -0.131 0.000 2.469 70 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 70 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 70 G C 1.504 176.362 174.900 -0.071 0.000 1.150 70 G CA 0.965 45.988 45.100 -0.128 0.000 0.763 70 G HN 0.568 nan 8.290 nan 0.000 0.561 71 Q N -0.400 119.367 119.800 -0.056 0.000 2.123 71 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 71 Q C 2.610 178.598 176.000 -0.020 0.000 0.966 71 Q CA 0.651 56.433 55.803 -0.035 0.000 0.845 71 Q CB -0.114 28.604 28.738 -0.033 0.000 0.907 71 Q HN 0.531 nan 8.270 nan 0.000 0.439 72 I N 1.080 121.640 120.570 -0.016 0.000 2.286 72 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 72 I C 1.516 177.634 176.117 0.002 0.000 1.115 72 I CA 0.955 62.253 61.300 -0.003 0.000 1.392 72 I CB -0.193 37.808 38.000 0.001 0.000 1.065 72 I HN 0.142 nan 8.210 nan 0.000 0.418 73 D N 0.869 121.265 120.400 -0.006 0.000 2.117 73 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 73 D C 1.767 178.085 176.300 0.030 0.000 0.987 73 D CA 1.229 55.234 54.000 0.007 0.000 0.829 73 D CB -0.372 40.421 40.800 -0.011 0.000 0.961 73 D HN 0.275 nan 8.370 nan 0.000 0.460 74 D N 0.323 120.727 120.400 0.007 0.000 2.123 74 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 74 D C 1.960 178.290 176.300 0.050 0.000 0.992 74 D CA 1.379 55.385 54.000 0.010 0.000 0.833 74 D CB -0.236 40.552 40.800 -0.019 0.000 0.954 74 D HN 0.171 nan 8.370 nan 0.000 0.455 75 A N 0.701 123.541 122.820 0.033 0.000 1.929 75 A HA -0.048 4.271 4.320 -0.000 0.000 0.216 75 A C 2.160 179.770 177.584 0.043 0.000 1.176 75 A CA 0.428 52.486 52.037 0.034 0.000 0.628 75 A CB -0.532 18.478 19.000 0.017 0.000 0.816 75 A HN 0.197 nan 8.150 nan 0.000 0.444 76 L N -0.463 120.785 121.223 0.042 0.000 2.042 76 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 76 L C 2.425 179.322 176.870 0.045 0.000 1.076 76 L CA 2.802 57.662 54.840 0.033 0.000 0.749 76 L CB -1.093 40.982 42.059 0.027 0.000 0.893 76 L HN 0.738 nan 8.230 nan 0.000 0.432 77 H N -0.405 118.659 119.070 -0.010 0.000 2.352 77 H HA -0.194 4.362 4.556 0.001 0.000 0.299 77 H C 2.249 177.572 175.328 -0.007 0.000 1.097 77 H CA 2.108 58.150 56.048 -0.009 0.000 1.311 77 H CB 0.037 29.793 29.762 -0.010 0.000 1.377 77 H HN 0.315 nan 8.280 nan 0.000 0.504 78 L N -0.388 120.913 121.223 0.129 0.000 2.109 78 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 78 L C 2.911 179.781 176.870 0.000 0.000 1.086 78 L CA 0.844 55.729 54.840 0.076 0.000 0.760 78 L CB -0.539 41.569 42.059 0.082 0.000 0.910 78 L HN 0.401 nan 8.230 nan 0.000 0.437 79 A N 0.025 122.844 122.820 -0.002 0.000 1.902 79 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 79 A C 2.116 179.677 177.584 -0.039 0.000 1.181 79 A CA 1.721 53.749 52.037 -0.015 0.000 0.623 79 A CB -0.643 18.353 19.000 -0.007 0.000 0.818 79 A HN 0.437 nan 8.150 nan 0.000 0.443 80 N N -0.255 118.403 118.700 -0.069 0.000 2.364 80 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 80 N C 0.905 176.352 175.510 -0.106 0.000 1.022 80 N CA 1.201 54.194 53.050 -0.095 0.000 0.883 80 N CB -0.098 38.307 38.487 -0.138 0.000 0.965 80 N HN 0.651 nan 8.380 nan 0.000 0.438 81 E N -0.753 119.378 120.200 -0.115 0.000 2.419 81 E HA 0.167 4.517 4.350 -0.000 0.000 0.190 81 E C 0.828 177.401 176.600 -0.044 0.000 1.040 81 E CA -0.089 56.260 56.400 -0.086 0.000 0.900 81 E CB 0.172 29.814 29.700 -0.096 0.000 1.054 81 E HN 0.313 nan 8.360 nan 0.000 0.462 82 G N 1.991 110.769 108.800 -0.036 0.000 2.189 82 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 82 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 82 G C 0.351 175.244 174.900 -0.011 0.000 0.975 82 G CA 0.313 45.401 45.100 -0.021 0.000 0.644 82 G HN 0.233 nan 8.290 nan 0.000 0.537 83 K N 1.042 121.437 120.400 -0.008 0.000 2.081 83 K HA 0.402 4.722 4.320 -0.000 0.000 0.230 83 K C 1.796 178.399 176.600 0.005 0.000 1.199 83 K CA -0.101 56.188 56.287 0.003 0.000 1.130 83 K CB 0.479 32.987 32.500 0.013 0.000 1.386 83 K HN 0.183 nan 8.250 nan 0.000 0.280 84 V N 1.770 121.685 119.914 0.002 0.000 2.332 84 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 84 V C 1.956 178.053 176.094 0.005 0.000 1.055 84 V CA 1.685 63.986 62.300 0.003 0.000 1.038 84 V CB -0.279 31.544 31.823 0.001 0.000 0.651 84 V HN 0.599 nan 8.190 nan 0.000 0.450 85 K N 0.000 120.404 120.400 0.006 0.000 2.228 85 K HA -0.083 4.236 4.320 -0.000 0.000 0.202 85 K C 2.063 178.668 176.600 0.008 0.000 1.051 85 K CA 1.090 57.380 56.287 0.006 0.000 0.960 85 K CB -0.057 32.446 32.500 0.005 0.000 0.743 85 K HN 0.625 nan 8.250 nan 0.000 0.458 86 E N 0.498 120.704 120.200 0.011 0.000 2.318 86 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 86 E C 1.759 178.368 176.600 0.016 0.000 0.998 86 E CA 0.673 57.081 56.400 0.013 0.000 0.859 86 E CB -0.044 29.666 29.700 0.017 0.000 0.812 86 E HN 0.174 nan 8.360 nan 0.000 0.492 87 A N 1.674 124.504 122.820 0.017 0.000 1.929 87 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 87 A C 2.224 179.815 177.584 0.011 0.000 1.176 87 A CA 1.197 53.245 52.037 0.017 0.000 0.628 87 A CB -0.385 18.624 19.000 0.016 0.000 0.816 87 A HN 0.189 nan 8.150 nan 0.000 0.444 88 Q N -0.656 119.149 119.800 0.009 0.000 2.079 88 Q HA -0.056 4.283 4.340 -0.000 0.000 0.200 88 Q C 2.302 178.305 176.000 0.006 0.000 0.974 88 Q CA 1.309 57.116 55.803 0.007 0.000 0.840 88 Q CB -0.328 28.413 28.738 0.006 0.000 0.898 88 Q HN 0.663 nan 8.270 nan 0.000 0.430 89 A N 0.611 123.434 122.820 0.005 0.000 2.119 89 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 89 A C 2.113 179.698 177.584 0.002 0.000 1.153 89 A CA 1.209 53.248 52.037 0.003 0.000 0.692 89 A CB -0.368 18.634 19.000 0.003 0.000 0.799 89 A HN 0.371 nan 8.150 nan 0.000 0.458 90 A N -0.126 122.697 122.820 0.004 0.000 1.898 90 A HA 0.311 4.631 4.320 -0.000 0.000 0.214 90 A C 2.437 180.020 177.584 -0.000 0.000 1.183 90 A CA 1.511 53.550 52.037 0.002 0.000 0.622 90 A CB -0.857 18.148 19.000 0.008 0.000 0.824 90 A HN 0.914 nan 8.150 nan 0.000 0.444 91 A N -0.523 122.299 122.820 0.003 0.000 1.969 91 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 91 A C 1.921 179.505 177.584 0.001 0.000 1.169 91 A CA 1.532 53.570 52.037 0.003 0.000 0.635 91 A CB -0.428 18.576 19.000 0.006 0.000 0.810 91 A HN 0.445 nan 8.150 nan 0.000 0.445 92 E N 0.257 120.457 120.200 0.001 0.000 2.097 92 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 92 E C 1.984 178.581 176.600 -0.006 0.000 1.000 92 E CA 1.590 57.990 56.400 -0.001 0.000 0.804 92 E CB -0.330 29.370 29.700 -0.000 0.000 0.740 92 E HN 0.790 nan 8.360 nan 0.000 0.454 93 Q N -0.076 119.719 119.800 -0.009 0.000 2.500 93 Q HA -0.030 4.310 4.340 -0.000 0.000 0.213 93 Q C 2.217 178.204 176.000 -0.021 0.000 0.974 93 Q CA 0.193 55.987 55.803 -0.014 0.000 0.918 93 Q CB -0.012 28.718 28.738 -0.014 0.000 0.980 93 Q HN 0.287 nan 8.270 nan 0.000 0.505 94 L N 0.361 121.573 121.223 -0.019 0.000 2.201 94 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 94 L C 2.085 178.932 176.870 -0.038 0.000 1.105 94 L CA 1.079 55.903 54.840 -0.026 0.000 0.775 94 L CB -0.204 41.846 42.059 -0.015 0.000 0.913 94 L HN 0.134 nan 8.230 nan 0.000 0.440 95 K N -0.436 119.947 120.400 -0.028 0.000 2.057 95 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 95 K C 2.051 178.620 176.600 -0.052 0.000 1.049 95 K CA 1.828 58.096 56.287 -0.032 0.000 0.931 95 K CB -0.436 32.056 32.500 -0.012 0.000 0.714 95 K HN 0.262 nan 8.250 nan 0.000 0.440 96 T N 0.967 115.495 114.554 -0.045 0.000 2.685 96 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 96 T C 1.944 176.598 174.700 -0.077 0.000 1.034 96 T CA 2.077 64.147 62.100 -0.050 0.000 1.149 96 T CB -0.534 68.311 68.868 -0.039 0.000 0.860 96 T HN 0.320 nan 8.240 nan 0.000 0.449 97 T N 1.403 115.905 114.554 -0.087 0.000 2.777 97 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 97 T C 2.382 176.969 174.700 -0.188 0.000 1.040 97 T CA 1.278 63.307 62.100 -0.118 0.000 1.141 97 T CB -0.782 68.024 68.868 -0.103 0.000 0.868 97 T HN 0.495 nan 8.240 nan 0.000 0.444 98 C N 2.031 121.209 119.300 -0.202 0.000 2.418 98 C HA -0.102 4.358 4.460 -0.000 0.000 0.280 98 C C 2.680 177.348 174.990 -0.535 0.000 1.223 98 C CA 0.554 59.352 59.018 -0.367 0.000 1.736 98 C CB -1.534 26.075 27.740 -0.218 0.000 2.056 98 C HN 0.643 nan 8.230 nan 0.000 0.459 99 N N 1.312 119.863 118.700 -0.248 0.000 2.094 99 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 99 N C 1.865 177.317 175.510 -0.097 0.000 1.023 99 N CA 1.434 54.418 53.050 -0.109 0.000 0.857 99 N CB -0.266 38.202 38.487 -0.033 0.000 1.013 99 N HN 0.585 nan 8.380 nan 0.000 0.426 100 A N 0.758 123.506 122.820 -0.119 0.000 1.877 100 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 100 A C 2.577 180.100 177.584 -0.102 0.000 1.186 100 A CA 1.245 53.225 52.037 -0.095 0.000 0.620 100 A CB -1.209 17.739 19.000 -0.087 0.000 0.822 100 A HN 0.564 nan 8.150 nan 0.000 0.443 101 C N -0.554 118.672 119.300 -0.124 0.000 2.425 101 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 101 C C 2.551 177.601 174.990 0.100 0.000 1.280 101 C CA 1.414 60.423 59.018 -0.015 0.000 1.744 101 C CB -1.741 25.970 27.740 -0.048 0.000 1.989 101 C HN 0.731 nan 8.230 nan 0.000 0.491 102 H N -0.868 118.218 119.070 0.027 0.000 2.389 102 H HA -0.146 4.410 4.556 0.000 0.000 0.299 102 H C 2.372 177.688 175.328 -0.019 0.000 1.081 102 H CA 1.546 57.615 56.048 0.036 0.000 1.345 102 H CB -0.084 29.698 29.762 0.034 0.000 1.393 102 H HN 0.488 nan 8.280 nan 0.000 0.520 103 Q N 0.913 120.751 119.800 0.063 0.000 2.152 103 Q HA -0.152 4.187 4.340 -0.000 0.000 0.206 103 Q C 1.962 177.897 176.000 -0.109 0.000 0.985 103 Q CA 1.665 57.454 55.803 -0.023 0.000 0.863 103 Q CB 0.202 28.910 28.738 -0.049 0.000 0.904 103 Q HN 0.371 nan 8.270 nan 0.000 0.422 104 K N -1.581 118.673 120.400 -0.242 0.000 2.044 104 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 104 K C 1.208 177.508 176.600 -0.500 0.000 1.045 104 K CA 1.270 57.211 56.287 -0.577 0.000 0.951 104 K CB 0.160 31.952 32.500 -1.181 0.000 0.738 104 K HN 0.255 nan 8.250 nan 0.000 0.443 105 Y N -0.505 119.848 120.300 0.089 0.000 2.426 105 Y HA 0.238 4.788 4.550 -0.001 0.000 0.249 105 Y C 1.028 176.964 175.900 0.059 0.000 1.103 105 Y CA -0.814 57.325 58.100 0.066 0.000 1.256 105 Y CB 0.637 39.151 38.460 0.090 0.000 1.208 105 Y HN -0.108 nan 8.280 nan 0.000 0.519 106 R N 0.000 120.611 120.500 0.185 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.158 56.100 0.096 0.000 0.921 106 R CB 0.000 30.306 30.300 0.010 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535