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 3m4c_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWCLIG QIHAALHLAN 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 0.721 121.132 120.400 0.018 0.000 2.451 2 D HA 0.386 5.026 4.640 -0.000 0.000 0.259 2 D C 1.272 177.591 176.300 0.033 0.000 1.201 2 D CA -0.589 53.423 54.000 0.021 0.000 1.028 2 D CB 0.341 41.152 40.800 0.019 0.000 1.095 2 D HN 0.376 nan 8.370 nan 0.000 0.539 3 L N -0.529 120.722 121.223 0.047 0.000 2.012 3 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 3 L C 2.160 179.089 176.870 0.097 0.000 1.073 3 L CA 1.797 56.688 54.840 0.084 0.000 0.748 3 L CB -0.330 41.801 42.059 0.120 0.000 0.891 3 L HN 0.501 nan 8.230 nan 0.000 0.431 4 E N -0.355 119.891 120.200 0.076 0.000 2.077 4 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 4 E C 1.724 178.360 176.600 0.061 0.000 0.989 4 E CA 1.406 57.847 56.400 0.069 0.000 0.800 4 E CB -0.030 29.699 29.700 0.048 0.000 0.746 4 E HN 0.533 nan 8.360 nan 0.000 0.452 5 D N 0.614 121.043 120.400 0.048 0.000 2.104 5 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 5 D C 1.644 177.973 176.300 0.048 0.000 0.994 5 D CA 0.862 54.886 54.000 0.040 0.000 0.830 5 D CB -0.387 40.431 40.800 0.030 0.000 0.959 5 D HN 0.114 nan 8.370 nan 0.000 0.452 6 N N 0.120 118.852 118.700 0.053 0.000 2.188 6 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 6 N C 1.813 177.378 175.510 0.092 0.000 1.018 6 N CA 0.655 53.739 53.050 0.057 0.000 0.858 6 N CB -0.140 38.367 38.487 0.033 0.000 0.989 6 N HN 0.186 nan 8.380 nan 0.000 0.426 7 M N 0.760 120.431 119.600 0.119 0.000 2.175 7 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 7 M C 2.056 178.418 176.300 0.103 0.000 1.063 7 M CA 1.082 56.470 55.300 0.146 0.000 1.119 7 M CB -1.006 31.692 32.600 0.162 0.000 1.377 7 M HN 0.072 nan 8.290 nan 0.000 0.415 8 E N 0.341 120.585 120.200 0.074 0.000 2.051 8 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 8 E C 1.776 178.407 176.600 0.051 0.000 0.991 8 E CA 2.200 58.633 56.400 0.055 0.000 0.799 8 E CB -0.202 29.523 29.700 0.041 0.000 0.748 8 E HN 0.410 nan 8.360 nan 0.000 0.449 9 T N 0.968 115.553 114.554 0.051 0.000 2.684 9 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 9 T C 1.860 176.590 174.700 0.049 0.000 1.036 9 T CA 1.461 63.587 62.100 0.043 0.000 1.148 9 T CB -0.321 68.570 68.868 0.038 0.000 0.863 9 T HN 0.122 nan 8.240 nan 0.000 0.436 10 L N 0.875 122.139 121.223 0.069 0.000 2.017 10 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 10 L C 2.645 179.554 176.870 0.065 0.000 1.073 10 L CA 1.322 56.207 54.840 0.074 0.000 0.745 10 L CB -0.561 41.565 42.059 0.111 0.000 0.894 10 L HN 0.244 nan 8.230 nan 0.000 0.432 11 N N -0.149 118.594 118.700 0.071 0.000 2.142 11 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 11 N C 1.500 177.036 175.510 0.042 0.000 1.023 11 N CA 1.332 54.419 53.050 0.061 0.000 0.852 11 N CB -0.005 38.521 38.487 0.064 0.000 0.998 11 N HN 0.169 nan 8.380 nan 0.000 0.424 12 D N -0.284 120.138 120.400 0.038 0.000 2.117 12 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 12 D C 1.316 177.630 176.300 0.023 0.000 0.987 12 D CA 1.076 55.093 54.000 0.027 0.000 0.829 12 D CB -0.490 40.325 40.800 0.025 0.000 0.961 12 D HN 0.399 nan 8.370 nan 0.000 0.460 13 N N -0.348 118.366 118.700 0.024 0.000 2.354 13 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 13 N C 1.496 177.015 175.510 0.016 0.000 1.021 13 N CA -0.010 53.051 53.050 0.018 0.000 0.887 13 N CB 0.075 38.572 38.487 0.017 0.000 0.974 13 N HN -0.018 nan 8.380 nan 0.000 0.437 14 L N 1.580 122.816 121.223 0.022 0.000 2.046 14 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 14 L C 1.666 178.545 176.870 0.015 0.000 1.077 14 L CA 1.726 56.577 54.840 0.019 0.000 0.747 14 L CB -0.342 41.732 42.059 0.025 0.000 0.896 14 L HN 0.062 nan 8.230 nan 0.000 0.432 15 K N -1.581 118.830 120.400 0.017 0.000 2.057 15 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 15 K C 1.962 178.568 176.600 0.010 0.000 1.050 15 K CA 1.324 57.619 56.287 0.014 0.000 0.935 15 K CB -0.318 32.191 32.500 0.016 0.000 0.715 15 K HN 0.169 nan 8.250 nan 0.000 0.439 16 V N 1.906 121.826 119.914 0.009 0.000 2.343 16 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 16 V C 2.176 178.272 176.094 0.003 0.000 1.051 16 V CA 1.683 63.986 62.300 0.006 0.000 1.036 16 V CB -0.402 31.424 31.823 0.005 0.000 0.654 16 V HN 0.266 nan 8.190 nan 0.000 0.451 17 I N -0.076 120.496 120.570 0.003 0.000 2.179 17 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 17 I C 2.615 178.733 176.117 0.001 0.000 1.088 17 I CA 2.044 63.345 61.300 0.001 0.000 1.357 17 I CB -0.402 37.598 38.000 0.001 0.000 1.051 17 I HN 0.416 nan 8.210 nan 0.000 0.409 18 E N 1.924 122.126 120.200 0.003 0.000 2.085 18 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 18 E C 1.981 178.582 176.600 0.002 0.000 0.994 18 E CA 1.638 58.040 56.400 0.003 0.000 0.801 18 E CB 0.041 29.744 29.700 0.006 0.000 0.743 18 E HN 0.580 nan 8.360 nan 0.000 0.453 19 K N -0.235 120.167 120.400 0.003 0.000 2.426 19 K HA 0.281 4.601 4.320 -0.000 0.000 0.193 19 K C 0.458 177.059 176.600 0.001 0.000 1.028 19 K CA 0.361 56.650 56.287 0.002 0.000 1.047 19 K CB 0.387 32.889 32.500 0.003 0.000 0.821 19 K HN 0.021 nan 8.250 nan 0.000 0.513 20 A N 2.703 125.523 122.820 -0.000 0.000 2.445 20 A HA 0.066 4.386 4.320 -0.000 0.000 0.242 20 A C 0.062 177.644 177.584 -0.003 0.000 1.075 20 A CA 0.059 52.094 52.037 -0.002 0.000 0.777 20 A CB 0.183 19.181 19.000 -0.003 0.000 1.013 20 A HN 0.548 nan 8.150 nan 0.000 0.493 21 D N -0.587 119.811 120.400 -0.003 0.000 2.469 21 D HA 0.118 4.758 4.640 -0.000 0.000 0.215 21 D C -0.272 176.025 176.300 -0.005 0.000 1.154 21 D CA 0.054 54.052 54.000 -0.004 0.000 0.832 21 D CB -0.511 40.288 40.800 -0.003 0.000 1.008 21 D HN 0.633 nan 8.370 nan 0.000 0.506 22 N N -1.648 117.048 118.700 -0.006 0.000 2.329 22 N HA 0.538 5.278 4.740 -0.000 0.000 0.282 22 N C 0.472 175.976 175.510 -0.010 0.000 1.198 22 N CA -0.611 52.434 53.050 -0.008 0.000 0.790 22 N CB 1.720 40.202 38.487 -0.008 0.000 1.579 22 N HN -0.147 nan 8.380 nan 0.000 0.475 23 A N 1.081 123.893 122.820 -0.013 0.000 1.933 23 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 23 A C 2.174 179.747 177.584 -0.019 0.000 1.175 23 A CA 1.830 53.857 52.037 -0.017 0.000 0.628 23 A CB -1.406 17.582 19.000 -0.020 0.000 0.814 23 A HN 0.877 nan 8.150 nan 0.000 0.444 24 A N -0.696 122.114 122.820 -0.018 0.000 1.883 24 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 24 A C 2.207 179.781 177.584 -0.016 0.000 1.186 24 A CA 1.959 53.985 52.037 -0.018 0.000 0.624 24 A CB -0.643 18.348 19.000 -0.016 0.000 0.822 24 A HN 0.665 nan 8.150 nan 0.000 0.444 25 Q N -0.428 119.364 119.800 -0.013 0.000 2.084 25 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 25 Q C 1.991 177.985 176.000 -0.011 0.000 0.978 25 Q CA 1.968 57.765 55.803 -0.010 0.000 0.844 25 Q CB -0.199 28.535 28.738 -0.007 0.000 0.898 25 Q HN 0.433 nan 8.270 nan 0.000 0.426 26 V N 1.171 121.078 119.914 -0.012 0.000 2.307 26 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 26 V C 2.378 178.461 176.094 -0.018 0.000 1.045 26 V CA 2.134 64.426 62.300 -0.013 0.000 1.024 26 V CB -0.647 31.168 31.823 -0.012 0.000 0.651 26 V HN 0.382 nan 8.190 nan 0.000 0.449 27 K N 0.246 120.632 120.400 -0.024 0.000 2.032 27 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 27 K C 1.965 178.547 176.600 -0.031 0.000 1.048 27 K CA 2.326 58.594 56.287 -0.032 0.000 0.927 27 K CB -0.337 32.141 32.500 -0.037 0.000 0.712 27 K HN 0.553 nan 8.250 nan 0.000 0.441 28 D N -0.225 120.161 120.400 -0.024 0.000 2.104 28 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 28 D C 1.723 178.014 176.300 -0.016 0.000 0.994 28 D CA 1.707 55.695 54.000 -0.020 0.000 0.830 28 D CB -0.075 40.716 40.800 -0.015 0.000 0.959 28 D HN 0.339 nan 8.370 nan 0.000 0.452 29 A N 0.061 122.874 122.820 -0.012 0.000 1.883 29 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 29 A C 2.418 179.996 177.584 -0.008 0.000 1.186 29 A CA 1.270 53.303 52.037 -0.006 0.000 0.624 29 A CB -0.953 18.045 19.000 -0.003 0.000 0.822 29 A HN 0.387 nan 8.150 nan 0.000 0.444 30 L N -0.728 120.485 121.223 -0.016 0.000 2.093 30 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 30 L C 2.758 179.609 176.870 -0.032 0.000 1.085 30 L CA 1.643 56.470 54.840 -0.022 0.000 0.755 30 L CB -0.762 41.279 42.059 -0.030 0.000 0.904 30 L HN 0.361 nan 8.230 nan 0.000 0.435 31 T N -0.513 114.019 114.554 -0.037 0.000 2.746 31 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 31 T C 1.900 176.586 174.700 -0.024 0.000 1.039 31 T CA 1.264 63.338 62.100 -0.043 0.000 1.142 31 T CB -0.076 68.766 68.868 -0.042 0.000 0.866 31 T HN 0.291 nan 8.240 nan 0.000 0.444 32 K N 0.613 121.006 120.400 -0.012 0.000 2.097 32 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 32 K C 2.391 178.996 176.600 0.008 0.000 1.050 32 K CA 1.106 57.392 56.287 -0.001 0.000 0.938 32 K CB -0.208 32.294 32.500 0.003 0.000 0.718 32 K HN 0.343 nan 8.250 nan 0.000 0.442 33 M N 0.322 119.927 119.600 0.009 0.000 2.117 33 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 33 M C 2.471 178.786 176.300 0.025 0.000 1.065 33 M CA 1.557 56.870 55.300 0.022 0.000 1.114 33 M CB -0.414 32.197 32.600 0.020 0.000 1.361 33 M HN 0.209 nan 8.290 nan 0.000 0.408 34 A N 0.618 123.441 122.820 0.005 0.000 1.883 34 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 34 A C 2.386 179.979 177.584 0.016 0.000 1.186 34 A CA 2.164 54.204 52.037 0.006 0.000 0.624 34 A CB -1.027 17.950 19.000 -0.038 0.000 0.822 34 A HN 0.510 nan 8.150 nan 0.000 0.444 35 A N -0.304 122.520 122.820 0.008 0.000 1.902 35 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 35 A C 2.524 180.119 177.584 0.018 0.000 1.181 35 A CA 2.233 54.278 52.037 0.012 0.000 0.623 35 A CB -1.044 17.961 19.000 0.007 0.000 0.818 35 A HN 1.090 nan 8.150 nan 0.000 0.443 36 A N -0.207 122.625 122.820 0.021 0.000 1.873 36 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 36 A C 2.515 180.101 177.584 0.004 0.000 1.186 36 A CA 2.075 54.125 52.037 0.021 0.000 0.616 36 A CB -1.033 17.990 19.000 0.039 0.000 0.823 36 A HN 1.059 nan 8.150 nan 0.000 0.442 37 A N -0.160 122.682 122.820 0.037 0.000 1.933 37 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 37 A C 2.483 180.060 177.584 -0.012 0.000 1.175 37 A CA 1.999 54.068 52.037 0.053 0.000 0.628 37 A CB -0.971 18.124 19.000 0.157 0.000 0.814 37 A HN 1.054 nan 8.150 nan 0.000 0.444 38 A N -0.271 122.567 122.820 0.030 0.000 1.933 38 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 38 A C 1.879 179.525 177.584 0.104 0.000 1.175 38 A CA 2.160 54.233 52.037 0.060 0.000 0.628 38 A CB -0.555 18.470 19.000 0.041 0.000 0.814 38 A HN 0.495 nan 8.150 nan 0.000 0.444 39 D N -0.478 119.940 120.400 0.030 0.000 2.149 39 D HA 0.080 4.720 4.640 -0.000 0.000 0.201 39 D C 1.992 178.256 176.300 -0.059 0.000 0.972 39 D CA 1.280 55.292 54.000 0.020 0.000 0.835 39 D CB -0.176 40.627 40.800 0.006 0.000 0.966 39 D HN 0.312 nan 8.370 nan 0.000 0.476 40 A N -0.453 122.230 122.820 -0.228 0.000 2.066 40 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 40 A C 1.999 179.157 177.584 -0.711 0.000 1.157 40 A CA 0.973 52.698 52.037 -0.519 0.000 0.670 40 A CB -1.295 17.210 19.000 -0.825 0.000 0.804 40 A HN 0.533 nan 8.150 nan 0.000 0.453 41 W N 2.152 123.049 121.300 -0.671 0.000 2.325 41 W HA -0.257 4.403 4.660 -0.000 0.000 0.299 41 W C 1.889 178.373 176.519 -0.058 0.000 1.215 41 W CA 2.257 59.424 57.345 -0.298 0.000 1.244 41 W CB -0.206 29.218 29.460 -0.059 0.000 1.140 41 W HN 0.385 nan 8.180 nan 0.000 0.523 42 S N -0.635 114.926 115.700 -0.232 0.000 2.572 42 S HA 0.580 5.050 4.470 -0.000 0.000 0.228 42 S C 0.567 175.072 174.600 -0.158 0.000 0.963 42 S CA -0.127 57.846 58.200 -0.379 0.000 0.939 42 S CB -0.551 62.452 63.200 -0.328 0.000 0.804 42 S HN 0.318 nan 8.310 nan 0.000 0.480 43 A N 1.421 124.215 122.820 -0.042 0.000 2.304 43 A HA 0.646 4.966 4.320 -0.000 0.000 0.271 43 A C 0.159 177.760 177.584 0.029 0.000 1.091 43 A CA -0.351 51.697 52.037 0.019 0.000 0.812 43 A CB 0.361 19.398 19.000 0.063 0.000 1.056 43 A HN 0.290 nan 8.150 nan 0.000 0.489 44 T N 3.920 118.427 114.554 -0.078 0.000 2.772 44 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 44 T C -2.525 172.036 174.700 -0.233 0.000 0.994 44 T CA -0.731 61.238 62.100 -0.219 0.000 0.951 44 T CB 1.175 69.941 68.868 -0.170 0.000 0.933 44 T HN 0.607 nan 8.240 nan 0.000 0.447 45 P HA 0.306 nan 4.420 nan 0.000 0.277 45 P C -2.233 174.973 177.300 -0.157 0.000 1.240 45 P CA -1.723 61.229 63.100 -0.247 0.000 0.798 45 P CB 0.706 32.181 31.700 -0.375 0.000 0.979 46 P HA -0.164 nan 4.420 nan 0.000 0.216 46 P C 1.147 178.422 177.300 -0.041 0.000 1.154 46 P CA 2.004 65.080 63.100 -0.039 0.000 0.865 46 P CB -0.065 31.632 31.700 -0.005 0.000 0.789 47 K N -1.096 119.287 120.400 -0.027 0.000 2.439 47 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 47 K C 1.174 177.756 176.600 -0.030 0.000 1.041 47 K CA 0.649 56.936 56.287 0.000 0.000 0.970 47 K CB -0.143 32.395 32.500 0.063 0.000 0.773 47 K HN 0.245 nan 8.250 nan 0.000 0.479 48 L N 0.514 121.670 121.223 -0.112 0.000 3.014 48 L HA 0.100 4.440 4.340 -0.000 0.000 0.263 48 L C 1.581 178.370 176.870 -0.135 0.000 1.207 48 L CA -0.115 54.637 54.840 -0.146 0.000 1.017 48 L CB 0.218 42.105 42.059 -0.287 0.000 1.360 48 L HN 0.163 nan 8.230 nan 0.000 0.560 49 E N 0.618 120.756 120.200 -0.103 0.000 2.338 49 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 49 E C 0.853 177.414 176.600 -0.064 0.000 1.007 49 E CA 1.419 57.767 56.400 -0.087 0.000 0.849 49 E CB -0.025 29.636 29.700 -0.066 0.000 0.774 49 E HN 0.535 nan 8.360 nan 0.000 0.506 50 D N 0.455 120.823 120.400 -0.053 0.000 2.349 50 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 50 D C 0.332 176.609 176.300 -0.039 0.000 1.063 50 D CA -0.044 53.934 54.000 -0.038 0.000 0.847 50 D CB 0.103 40.888 40.800 -0.025 0.000 0.933 50 D HN -0.091 nan 8.370 nan 0.000 0.513 51 K N 0.646 121.015 120.400 -0.052 0.000 2.090 51 K HA 0.239 4.559 4.320 -0.000 0.000 0.250 51 K C 0.093 176.665 176.600 -0.046 0.000 1.004 51 K CA -0.502 55.758 56.287 -0.045 0.000 0.919 51 K CB 1.403 33.870 32.500 -0.055 0.000 1.045 51 K HN -0.036 nan 8.250 nan 0.000 0.471 52 S N 1.451 117.132 115.700 -0.031 0.000 2.549 52 S HA 0.107 4.577 4.470 -0.000 0.000 0.279 52 S C -1.654 172.928 174.600 -0.031 0.000 1.321 52 S CA -1.296 56.888 58.200 -0.027 0.000 1.054 52 S CB 0.461 63.652 63.200 -0.015 0.000 0.899 52 S HN 0.218 nan 8.310 nan 0.000 0.497 53 P HA -0.039 nan 4.420 nan 0.000 0.220 53 P C 0.447 177.745 177.300 -0.002 0.000 1.148 53 P CA 0.830 63.909 63.100 -0.036 0.000 0.803 53 P CB 0.124 31.796 31.700 -0.047 0.000 0.782 54 D N -1.268 119.134 120.400 0.004 0.000 2.325 54 D HA 0.032 4.672 4.640 -0.000 0.000 0.225 54 D C 0.187 176.500 176.300 0.021 0.000 1.096 54 D CA -0.020 53.992 54.000 0.021 0.000 0.844 54 D CB -0.347 40.456 40.800 0.006 0.000 0.925 54 D HN -0.074 nan 8.370 nan 0.000 0.513 55 S N -0.193 115.520 115.700 0.022 0.000 2.592 55 S HA 0.226 4.696 4.470 -0.000 0.000 0.271 55 S C -1.498 173.133 174.600 0.052 0.000 1.326 55 S CA -1.294 56.919 58.200 0.022 0.000 1.024 55 S CB 1.329 64.535 63.200 0.011 0.000 0.921 55 S HN -0.127 nan 8.310 nan 0.000 0.527 56 P HA -0.131 nan 4.420 nan 0.000 0.217 56 P C 0.833 178.214 177.300 0.136 0.000 1.151 56 P CA 1.416 64.556 63.100 0.067 0.000 0.849 56 P CB 0.094 31.825 31.700 0.051 0.000 0.787 57 E N -1.516 118.749 120.200 0.109 0.000 2.015 57 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 57 E C 2.039 178.618 176.600 -0.035 0.000 0.991 57 E CA 1.251 57.704 56.400 0.089 0.000 0.802 57 E CB -0.760 28.977 29.700 0.062 0.000 0.759 57 E HN 0.097 nan 8.360 nan 0.000 0.447 58 M N -0.189 119.397 119.600 -0.024 0.000 2.229 58 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 58 M C 2.171 178.529 176.300 0.097 0.000 1.063 58 M CA 1.514 56.805 55.300 -0.016 0.000 1.114 58 M CB -0.925 31.646 32.600 -0.048 0.000 1.387 58 M HN 0.255 nan 8.290 nan 0.000 0.420 59 H N 0.104 119.200 119.070 0.043 0.000 2.319 59 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 59 H C 1.796 177.210 175.328 0.143 0.000 1.092 59 H CA 2.478 58.572 56.048 0.077 0.000 1.302 59 H CB -0.009 29.781 29.762 0.048 0.000 1.373 59 H HN 0.312 nan 8.280 nan 0.000 0.497 60 D N -0.817 119.753 120.400 0.283 0.000 2.117 60 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 60 D C 2.024 178.484 176.300 0.267 0.000 0.987 60 D CA 1.017 55.197 54.000 0.299 0.000 0.829 60 D CB -0.413 40.606 40.800 0.366 0.000 0.961 60 D HN 0.388 nan 8.370 nan 0.000 0.460 61 F N 1.283 121.209 119.950 -0.040 0.000 2.069 61 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 61 F C 2.374 178.232 175.800 0.098 0.000 1.113 61 F CA 1.606 59.547 58.000 -0.098 0.000 1.214 61 F CB -0.181 38.634 39.000 -0.307 0.000 0.978 61 F HN -0.161 nan 8.300 nan 0.000 0.474 62 R N -1.146 119.472 120.500 0.198 0.000 2.091 62 R HA -0.258 4.082 4.340 -0.000 0.000 0.238 62 R C 2.234 178.700 176.300 0.277 0.000 1.136 62 R CA 1.808 58.031 56.100 0.205 0.000 0.959 62 R CB -1.024 29.300 30.300 0.041 0.000 0.856 62 R HN 0.474 nan 8.270 nan 0.000 0.437 63 H N -0.050 119.059 119.070 0.065 0.000 2.387 63 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 63 H C 2.004 177.399 175.328 0.111 0.000 1.099 63 H CA 1.908 58.016 56.048 0.101 0.000 1.315 63 H CB -0.470 29.317 29.762 0.042 0.000 1.380 63 H HN 0.270 nan 8.280 nan 0.000 0.513 64 G N -0.787 107.982 108.800 -0.051 0.000 2.440 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 64 G C 1.441 176.133 174.900 -0.347 0.000 1.154 64 G CA 0.925 45.866 45.100 -0.265 0.000 0.767 64 G HN 0.471 nan 8.290 nan 0.000 0.552 65 F N -1.096 118.815 119.950 -0.066 0.000 2.206 65 F HA 0.104 4.631 4.527 0.000 0.000 0.298 65 F C 2.455 178.289 175.800 0.056 0.000 1.090 65 F CA 0.578 58.584 58.000 0.011 0.000 1.323 65 F CB -0.172 38.896 39.000 0.112 0.000 1.028 65 F HN 0.185 nan 8.300 nan 0.000 0.492 66 W N 0.262 121.580 121.300 0.031 0.000 2.358 66 W HA -0.297 4.363 4.660 -0.000 0.000 0.303 66 W C 2.625 179.024 176.519 -0.200 0.000 1.208 66 W CA 1.581 58.846 57.345 -0.134 0.000 1.274 66 W CB -0.713 28.675 29.460 -0.119 0.000 1.138 66 W HN 0.154 nan 8.180 nan 0.000 0.515 67 C N 0.806 119.956 119.300 -0.250 0.000 2.413 67 C HA -0.274 4.186 4.460 -0.000 0.000 0.277 67 C C 2.822 177.660 174.990 -0.255 0.000 1.228 67 C CA 1.558 60.383 59.018 -0.322 0.000 1.731 67 C CB -1.476 26.063 27.740 -0.334 0.000 2.042 67 C HN 0.429 nan 8.230 nan 0.000 0.468 68 L N 0.931 122.046 121.223 -0.179 0.000 2.046 68 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 68 L C 2.285 179.090 176.870 -0.108 0.000 1.077 68 L CA 2.030 56.802 54.840 -0.114 0.000 0.747 68 L CB -0.686 41.342 42.059 -0.052 0.000 0.896 68 L HN 0.433 nan 8.230 nan 0.000 0.432 69 I N -0.707 119.779 120.570 -0.140 0.000 2.163 69 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 69 I C 2.490 178.440 176.117 -0.279 0.000 1.085 69 I CA 1.428 62.621 61.300 -0.178 0.000 1.347 69 I CB -1.147 36.688 38.000 -0.275 0.000 1.044 69 I HN 0.426 nan 8.210 nan 0.000 0.408 70 G N -0.074 108.420 108.800 -0.511 0.000 2.440 70 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 70 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 70 G C 1.578 176.353 174.900 -0.208 0.000 1.154 70 G CA 0.595 45.412 45.100 -0.472 0.000 0.767 70 G HN 0.423 nan 8.290 nan 0.000 0.552 71 Q N -0.312 119.390 119.800 -0.162 0.000 2.079 71 Q HA 0.044 4.384 4.340 -0.000 0.000 0.200 71 Q C 2.644 178.621 176.000 -0.039 0.000 0.974 71 Q CA 0.833 56.582 55.803 -0.090 0.000 0.840 71 Q CB -0.163 28.522 28.738 -0.088 0.000 0.898 71 Q HN 0.540 nan 8.270 nan 0.000 0.430 72 I N 0.094 120.650 120.570 -0.023 0.000 2.226 72 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 72 I C 2.272 178.402 176.117 0.022 0.000 1.100 72 I CA 1.210 62.511 61.300 0.003 0.000 1.374 72 I CB -0.466 37.540 38.000 0.010 0.000 1.057 72 I HN 0.329 nan 8.210 nan 0.000 0.413 73 H N 0.499 119.508 119.070 -0.102 0.000 2.319 73 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 73 H C 2.351 177.657 175.328 -0.037 0.000 1.097 73 H CA 1.670 57.670 56.048 -0.081 0.000 1.285 73 H CB 0.050 29.733 29.762 -0.132 0.000 1.368 73 H HN 0.414 nan 8.280 nan 0.000 0.495 74 A N 1.011 123.871 122.820 0.067 0.000 1.898 74 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 74 A C 2.654 180.261 177.584 0.037 0.000 1.181 74 A CA 1.461 53.510 52.037 0.019 0.000 0.620 74 A CB -0.723 18.257 19.000 -0.034 0.000 0.819 74 A HN 0.461 nan 8.150 nan 0.000 0.442 75 A N -0.759 122.071 122.820 0.017 0.000 1.930 75 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 75 A C 2.070 179.661 177.584 0.013 0.000 1.175 75 A CA 1.661 53.705 52.037 0.011 0.000 0.627 75 A CB -0.542 18.456 19.000 -0.004 0.000 0.815 75 A HN 0.481 nan 8.150 nan 0.000 0.443 76 L N -0.616 120.606 121.223 -0.001 0.000 2.046 76 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 76 L C 2.370 179.236 176.870 -0.008 0.000 1.077 76 L CA 2.260 57.081 54.840 -0.032 0.000 0.747 76 L CB -0.951 41.048 42.059 -0.098 0.000 0.896 76 L HN 0.625 nan 8.230 nan 0.000 0.432 77 H N -0.677 118.361 119.070 -0.054 0.000 2.352 77 H HA -0.164 4.392 4.556 0.000 0.000 0.299 77 H C 2.223 177.532 175.328 -0.031 0.000 1.097 77 H CA 2.267 58.292 56.048 -0.039 0.000 1.311 77 H CB 0.152 29.899 29.762 -0.025 0.000 1.377 77 H HN 0.330 nan 8.280 nan 0.000 0.504 78 L N -0.053 121.241 121.223 0.118 0.000 2.027 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 78 L C 3.128 179.998 176.870 0.001 0.000 1.074 78 L CA 1.000 55.877 54.840 0.061 0.000 0.745 78 L CB -0.538 41.550 42.059 0.048 0.000 0.898 78 L HN 0.224 nan 8.230 nan 0.000 0.433 79 A N 0.135 122.948 122.820 -0.011 0.000 1.940 79 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 79 A C 2.003 179.558 177.584 -0.048 0.000 1.176 79 A CA 1.916 53.937 52.037 -0.027 0.000 0.631 79 A CB -0.598 18.385 19.000 -0.028 0.000 0.814 79 A HN 0.440 nan 8.150 nan 0.000 0.446 80 N N 0.131 118.785 118.700 -0.077 0.000 2.381 80 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 80 N C 1.071 176.520 175.510 -0.102 0.000 1.025 80 N CA 1.101 54.088 53.050 -0.105 0.000 0.888 80 N CB -0.241 38.149 38.487 -0.163 0.000 0.965 80 N HN 0.680 nan 8.380 nan 0.000 0.438 81 E N -0.544 119.603 120.200 -0.088 0.000 2.465 81 E HA 0.172 4.522 4.350 -0.000 0.000 0.191 81 E C 0.667 177.246 176.600 -0.034 0.000 1.053 81 E CA -0.019 56.345 56.400 -0.060 0.000 0.869 81 E CB 0.138 29.814 29.700 -0.039 0.000 0.977 81 E HN 0.289 nan 8.360 nan 0.000 0.483 82 G N 2.471 111.251 108.800 -0.033 0.000 2.155 82 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 82 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 82 G C 0.107 174.998 174.900 -0.015 0.000 0.983 82 G CA 0.187 45.273 45.100 -0.023 0.000 0.676 82 G HN 0.196 nan 8.290 nan 0.000 0.528 83 K N 0.837 121.231 120.400 -0.011 0.000 2.150 83 K HA 0.465 4.785 4.320 -0.000 0.000 0.261 83 K C 1.640 178.237 176.600 -0.004 0.000 1.127 83 K CA -0.382 55.903 56.287 -0.004 0.000 0.989 83 K CB 1.194 33.697 32.500 0.004 0.000 1.475 83 K HN 0.105 nan 8.250 nan 0.000 0.391 84 V N 2.253 122.163 119.914 -0.006 0.000 2.237 84 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 84 V C 2.142 178.234 176.094 -0.004 0.000 1.046 84 V CA 1.534 63.830 62.300 -0.006 0.000 1.007 84 V CB -0.208 31.611 31.823 -0.006 0.000 0.638 84 V HN 0.641 nan 8.190 nan 0.000 0.445 85 K N 0.076 120.474 120.400 -0.003 0.000 2.063 85 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 85 K C 2.091 178.690 176.600 -0.001 0.000 1.048 85 K CA 1.672 57.958 56.287 -0.002 0.000 0.928 85 K CB -0.392 32.107 32.500 -0.002 0.000 0.713 85 K HN 0.594 nan 8.250 nan 0.000 0.442 86 E N 0.387 120.587 120.200 -0.000 0.000 2.072 86 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 86 E C 2.024 178.625 176.600 0.001 0.000 0.985 86 E CA 0.994 57.395 56.400 0.001 0.000 0.801 86 E CB -0.079 29.625 29.700 0.005 0.000 0.750 86 E HN 0.299 nan 8.360 nan 0.000 0.452 87 A N 1.160 123.981 122.820 0.001 0.000 1.930 87 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 87 A C 2.024 179.606 177.584 -0.003 0.000 1.175 87 A CA 1.219 53.256 52.037 0.000 0.000 0.627 87 A CB -0.350 18.648 19.000 -0.002 0.000 0.815 87 A HN 0.169 nan 8.150 nan 0.000 0.443 88 Q N -0.621 119.177 119.800 -0.003 0.000 2.124 88 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 88 Q C 2.400 178.398 176.000 -0.003 0.000 0.977 88 Q CA 1.320 57.121 55.803 -0.003 0.000 0.850 88 Q CB -0.363 28.373 28.738 -0.002 0.000 0.901 88 Q HN 0.690 nan 8.270 nan 0.000 0.429 89 A N 1.051 123.869 122.820 -0.004 0.000 1.898 89 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 89 A C 2.291 179.870 177.584 -0.008 0.000 1.181 89 A CA 1.470 53.504 52.037 -0.005 0.000 0.620 89 A CB -0.710 18.288 19.000 -0.005 0.000 0.819 89 A HN 0.388 nan 8.150 nan 0.000 0.442 90 A N -0.060 122.755 122.820 -0.008 0.000 1.902 90 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 90 A C 2.492 180.068 177.584 -0.013 0.000 1.181 90 A CA 2.043 54.073 52.037 -0.012 0.000 0.623 90 A CB -0.982 18.013 19.000 -0.009 0.000 0.818 90 A HN 1.029 nan 8.150 nan 0.000 0.443 91 A N -0.151 122.664 122.820 -0.009 0.000 1.902 91 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 91 A C 1.957 179.536 177.584 -0.008 0.000 1.181 91 A CA 2.164 54.196 52.037 -0.008 0.000 0.623 91 A CB -0.513 18.485 19.000 -0.004 0.000 0.818 91 A HN 0.563 nan 8.150 nan 0.000 0.443 92 E N 0.358 120.554 120.200 -0.007 0.000 2.085 92 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 92 E C 2.034 178.628 176.600 -0.011 0.000 0.994 92 E CA 1.998 58.395 56.400 -0.006 0.000 0.801 92 E CB -0.430 29.267 29.700 -0.004 0.000 0.743 92 E HN 0.725 nan 8.360 nan 0.000 0.453 93 Q N -0.262 119.529 119.800 -0.016 0.000 2.226 93 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 93 Q C 2.272 178.254 176.000 -0.030 0.000 0.975 93 Q CA 1.117 56.907 55.803 -0.022 0.000 0.866 93 Q CB -0.142 28.582 28.738 -0.023 0.000 0.915 93 Q HN 0.371 nan 8.270 nan 0.000 0.440 94 L N 0.611 121.816 121.223 -0.031 0.000 2.187 94 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 94 L C 2.097 178.938 176.870 -0.049 0.000 1.100 94 L CA 1.221 56.036 54.840 -0.041 0.000 0.765 94 L CB -0.394 41.647 42.059 -0.030 0.000 0.904 94 L HN 0.169 nan 8.230 nan 0.000 0.437 95 K N -0.497 119.883 120.400 -0.033 0.000 2.152 95 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 95 K C 2.050 178.620 176.600 -0.050 0.000 1.048 95 K CA 1.738 58.007 56.287 -0.031 0.000 0.933 95 K CB -0.326 32.168 32.500 -0.009 0.000 0.721 95 K HN 0.293 nan 8.250 nan 0.000 0.447 96 T N 0.664 115.191 114.554 -0.046 0.000 2.759 96 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 96 T C 1.892 176.545 174.700 -0.078 0.000 1.042 96 T CA 1.822 63.892 62.100 -0.049 0.000 1.140 96 T CB -0.332 68.514 68.868 -0.037 0.000 0.864 96 T HN 0.291 nan 8.240 nan 0.000 0.455 97 T N 1.364 115.860 114.554 -0.096 0.000 2.770 97 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 97 T C 2.380 176.951 174.700 -0.215 0.000 1.039 97 T CA 1.160 63.179 62.100 -0.136 0.000 1.142 97 T CB -0.732 68.055 68.868 -0.135 0.000 0.868 97 T HN 0.469 nan 8.240 nan 0.000 0.435 98 C N 1.788 120.953 119.300 -0.225 0.000 2.393 98 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 98 C C 2.782 177.436 174.990 -0.559 0.000 1.215 98 C CA 0.889 59.677 59.018 -0.383 0.000 1.743 98 C CB -1.408 26.209 27.740 -0.204 0.000 2.044 98 C HN 0.598 nan 8.230 nan 0.000 0.464 99 N N 0.847 119.396 118.700 -0.251 0.000 2.142 99 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 99 N C 1.725 177.173 175.510 -0.103 0.000 1.023 99 N CA 1.725 54.705 53.050 -0.117 0.000 0.852 99 N CB -0.335 38.136 38.487 -0.026 0.000 0.998 99 N HN 0.458 nan 8.380 nan 0.000 0.424 100 A N -0.128 122.622 122.820 -0.116 0.000 1.883 100 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 100 A C 2.765 180.298 177.584 -0.084 0.000 1.186 100 A CA 1.711 53.700 52.037 -0.080 0.000 0.624 100 A CB -1.470 17.492 19.000 -0.064 0.000 0.822 100 A HN 0.587 nan 8.150 nan 0.000 0.444 101 C N -0.786 118.438 119.300 -0.126 0.000 2.446 101 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 101 C C 2.548 177.597 174.990 0.098 0.000 1.275 101 C CA 1.322 60.328 59.018 -0.021 0.000 1.727 101 C CB -1.653 25.998 27.740 -0.149 0.000 2.010 101 C HN 0.747 nan 8.230 nan 0.000 0.486 102 H N -0.104 118.989 119.070 0.038 0.000 2.319 102 H HA -0.200 4.356 4.556 -0.000 0.000 0.297 102 H C 2.429 177.761 175.328 0.007 0.000 1.097 102 H CA 2.000 58.080 56.048 0.053 0.000 1.285 102 H CB -0.206 29.579 29.762 0.038 0.000 1.368 102 H HN 0.613 nan 8.280 nan 0.000 0.495 103 Q N 0.722 120.575 119.800 0.089 0.000 2.112 103 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 103 Q C 2.049 177.999 176.000 -0.083 0.000 0.987 103 Q CA 1.573 57.377 55.803 0.002 0.000 0.858 103 Q CB 0.052 28.776 28.738 -0.023 0.000 0.905 103 Q HN 0.492 nan 8.270 nan 0.000 0.420 104 K N -1.077 119.192 120.400 -0.219 0.000 2.137 104 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 104 K C 1.109 177.416 176.600 -0.488 0.000 1.052 104 K CA 1.041 57.005 56.287 -0.538 0.000 0.961 104 K CB 0.297 32.138 32.500 -1.097 0.000 0.741 104 K HN 0.276 nan 8.250 nan 0.000 0.452 105 Y N -0.428 119.956 120.300 0.140 0.000 2.448 105 Y HA 0.220 4.770 4.550 -0.000 0.000 0.257 105 Y C 1.063 177.046 175.900 0.139 0.000 1.089 105 Y CA -0.860 57.330 58.100 0.150 0.000 1.245 105 Y CB 0.712 39.326 38.460 0.256 0.000 1.282 105 Y HN -0.134 nan 8.280 nan 0.000 0.529 106 R N 0.000 120.652 120.500 0.254 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.198 56.100 0.163 0.000 0.921 106 R CB 0.000 30.355 30.300 0.091 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535