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 3nmk_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN 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 -0.006 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N -0.290 120.113 120.400 0.004 0.000 2.432 2 D HA 0.438 5.078 4.640 0.000 0.000 0.258 2 D C 1.082 177.398 176.300 0.025 0.000 1.146 2 D CA -0.569 53.438 54.000 0.011 0.000 1.015 2 D CB 0.533 41.341 40.800 0.013 0.000 1.107 2 D HN 0.417 nan 8.370 nan 0.000 0.529 3 L N -0.197 121.052 121.223 0.044 0.000 1.989 3 L HA -0.198 4.142 4.340 0.000 0.000 0.211 3 L C 2.293 179.214 176.870 0.086 0.000 1.071 3 L CA 1.711 56.600 54.840 0.082 0.000 0.749 3 L CB -0.319 41.812 42.059 0.121 0.000 0.890 3 L HN 0.563 nan 8.230 nan 0.000 0.431 4 E N -0.215 120.025 120.200 0.067 0.000 2.070 4 E HA -0.272 4.078 4.350 0.000 0.000 0.197 4 E C 1.759 178.390 176.600 0.051 0.000 1.004 4 E CA 1.826 58.261 56.400 0.058 0.000 0.805 4 E CB 0.040 29.763 29.700 0.039 0.000 0.744 4 E HN 0.486 nan 8.360 nan 0.000 0.451 5 D N -0.028 120.395 120.400 0.039 0.000 2.097 5 D HA -0.124 4.517 4.640 0.000 0.000 0.195 5 D C 1.632 177.954 176.300 0.036 0.000 0.989 5 D CA 0.719 54.737 54.000 0.031 0.000 0.827 5 D CB -0.374 40.437 40.800 0.020 0.000 0.966 5 D HN 0.130 nan 8.370 nan 0.000 0.456 6 N N 0.243 118.966 118.700 0.038 0.000 2.166 6 N HA -0.099 4.641 4.740 0.000 0.000 0.186 6 N C 1.773 177.327 175.510 0.074 0.000 1.019 6 N CA 0.728 53.803 53.050 0.040 0.000 0.856 6 N CB -0.125 38.373 38.487 0.017 0.000 0.993 6 N HN 0.193 nan 8.380 nan 0.000 0.426 7 M N 0.855 120.515 119.600 0.100 0.000 2.254 7 M HA -0.023 4.458 4.480 0.000 0.000 0.265 7 M C 1.886 178.243 176.300 0.095 0.000 1.066 7 M CA 0.848 56.227 55.300 0.132 0.000 1.123 7 M CB -0.788 31.909 32.600 0.161 0.000 1.388 7 M HN 0.169 nan 8.290 nan 0.000 0.425 8 E N -0.264 119.977 120.200 0.067 0.000 2.077 8 E HA -0.147 4.203 4.350 0.000 0.000 0.193 8 E C 1.786 178.413 176.600 0.045 0.000 0.989 8 E CA 1.722 58.151 56.400 0.049 0.000 0.800 8 E CB 0.206 29.927 29.700 0.036 0.000 0.746 8 E HN 0.415 nan 8.360 nan 0.000 0.452 9 T N 1.269 115.849 114.554 0.043 0.000 2.708 9 T HA -0.157 4.193 4.350 0.000 0.000 0.266 9 T C 1.683 176.408 174.700 0.041 0.000 1.037 9 T CA 0.702 62.823 62.100 0.035 0.000 1.146 9 T CB -0.181 68.704 68.868 0.028 0.000 0.865 9 T HN 0.020 nan 8.240 nan 0.000 0.435 10 L N 1.839 123.096 121.223 0.057 0.000 1.990 10 L HA -0.115 4.225 4.340 0.000 0.000 0.213 10 L C 2.310 179.214 176.870 0.055 0.000 1.072 10 L CA 1.714 56.592 54.840 0.063 0.000 0.755 10 L CB -1.362 40.753 42.059 0.094 0.000 0.889 10 L HN 0.249 nan 8.230 nan 0.000 0.432 11 N N -0.834 117.903 118.700 0.062 0.000 2.142 11 N HA -0.166 4.574 4.740 0.000 0.000 0.186 11 N C 1.477 177.009 175.510 0.038 0.000 1.023 11 N CA 1.243 54.325 53.050 0.055 0.000 0.852 11 N CB 0.001 38.524 38.487 0.059 0.000 0.998 11 N HN 0.284 nan 8.380 nan 0.000 0.424 12 D N -0.148 120.272 120.400 0.033 0.000 2.097 12 D HA -0.072 4.568 4.640 0.000 0.000 0.197 12 D C 1.418 177.731 176.300 0.022 0.000 0.984 12 D CA 0.831 54.846 54.000 0.025 0.000 0.826 12 D CB -0.472 40.341 40.800 0.022 0.000 0.973 12 D HN 0.339 nan 8.370 nan 0.000 0.460 13 N N 0.456 119.170 118.700 0.023 0.000 2.309 13 N HA -0.106 4.635 4.740 0.000 0.000 0.182 13 N C 1.823 177.344 175.510 0.018 0.000 1.018 13 N CA 0.166 53.227 53.050 0.019 0.000 0.876 13 N CB 0.008 38.506 38.487 0.019 0.000 0.972 13 N HN 0.104 nan 8.380 nan 0.000 0.434 14 L N 2.187 123.423 121.223 0.022 0.000 2.046 14 L HA -0.105 4.235 4.340 0.000 0.000 0.208 14 L C 2.036 178.915 176.870 0.016 0.000 1.077 14 L CA 1.669 56.521 54.840 0.019 0.000 0.747 14 L CB -0.440 41.633 42.059 0.024 0.000 0.896 14 L HN -0.025 nan 8.230 nan 0.000 0.432 15 K N -1.382 119.028 120.400 0.017 0.000 2.026 15 K HA -0.122 4.198 4.320 0.000 0.000 0.208 15 K C 1.964 178.571 176.600 0.011 0.000 1.048 15 K CA 1.513 57.809 56.287 0.014 0.000 0.929 15 K CB -0.429 32.080 32.500 0.015 0.000 0.713 15 K HN 0.180 nan 8.250 nan 0.000 0.439 16 V N 2.214 122.135 119.914 0.012 0.000 2.277 16 V HA -0.311 3.809 4.120 0.000 0.000 0.253 16 V C 2.211 178.310 176.094 0.008 0.000 1.067 16 V CA 1.930 64.236 62.300 0.010 0.000 1.047 16 V CB -0.475 31.354 31.823 0.010 0.000 0.649 16 V HN 0.303 nan 8.190 nan 0.000 0.447 17 I N -0.018 120.557 120.570 0.009 0.000 2.286 17 I HA -0.227 3.943 4.170 0.000 0.000 0.248 17 I C 2.465 178.586 176.117 0.006 0.000 1.115 17 I CA 1.630 62.934 61.300 0.007 0.000 1.392 17 I CB -0.488 37.517 38.000 0.007 0.000 1.065 17 I HN 0.479 nan 8.210 nan 0.000 0.418 18 E N 1.033 121.237 120.200 0.007 0.000 2.274 18 E HA -0.127 4.223 4.350 0.000 0.000 0.194 18 E C 1.408 178.011 176.600 0.005 0.000 0.996 18 E CA 0.631 57.035 56.400 0.006 0.000 0.840 18 E CB -0.088 29.616 29.700 0.007 0.000 0.772 18 E HN 0.497 nan 8.360 nan 0.000 0.491 19 K N 0.799 121.202 120.400 0.006 0.000 2.374 19 K HA 0.259 4.580 4.320 0.000 0.000 0.196 19 K C 0.658 177.261 176.600 0.004 0.000 1.023 19 K CA 0.003 56.293 56.287 0.005 0.000 1.103 19 K CB 0.680 33.184 32.500 0.006 0.000 0.848 19 K HN -0.015 nan 8.250 nan 0.000 0.528 20 A N 1.875 124.698 122.820 0.004 0.000 2.445 20 A HA 0.049 4.369 4.320 0.000 0.000 0.242 20 A C 0.432 178.018 177.584 0.003 0.000 1.075 20 A CA -0.014 52.025 52.037 0.004 0.000 0.777 20 A CB 0.320 19.322 19.000 0.004 0.000 1.013 20 A HN 0.093 nan 8.150 nan 0.000 0.493 21 D N -0.249 120.153 120.400 0.003 0.000 2.380 21 D HA 0.059 4.699 4.640 0.000 0.000 0.212 21 D C 0.012 176.314 176.300 0.002 0.000 1.021 21 D CA 1.018 55.020 54.000 0.002 0.000 0.884 21 D CB 0.161 40.963 40.800 0.002 0.000 1.001 21 D HN 0.797 nan 8.370 nan 0.000 0.506 22 N N -1.295 117.406 118.700 0.002 0.000 2.647 22 N HA 0.443 5.183 4.740 0.000 0.000 0.266 22 N C 0.270 175.781 175.510 0.002 0.000 1.373 22 N CA -0.591 52.460 53.050 0.002 0.000 0.807 22 N CB 1.365 39.853 38.487 0.002 0.000 1.513 22 N HN -0.219 nan 8.380 nan 0.000 0.505 23 A N 0.003 122.824 122.820 0.002 0.000 1.969 23 A HA 0.144 4.464 4.320 0.000 0.000 0.218 23 A C 2.076 179.661 177.584 0.002 0.000 1.169 23 A CA 1.700 53.738 52.037 0.002 0.000 0.635 23 A CB -1.444 17.557 19.000 0.001 0.000 0.810 23 A HN 0.846 nan 8.150 nan 0.000 0.445 24 A N -0.692 122.129 122.820 0.002 0.000 1.902 24 A HA -0.231 4.090 4.320 0.000 0.000 0.217 24 A C 2.111 179.696 177.584 0.003 0.000 1.181 24 A CA 1.760 53.798 52.037 0.002 0.000 0.623 24 A CB -0.597 18.404 19.000 0.002 0.000 0.818 24 A HN 0.612 nan 8.150 nan 0.000 0.443 25 Q N -0.615 119.186 119.800 0.003 0.000 2.077 25 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 25 Q C 2.159 178.162 176.000 0.004 0.000 0.989 25 Q CA 2.134 57.940 55.803 0.004 0.000 0.853 25 Q CB -0.335 28.405 28.738 0.004 0.000 0.907 25 Q HN 0.514 nan 8.270 nan 0.000 0.418 26 V N 0.791 120.707 119.914 0.004 0.000 2.270 26 V HA -0.254 3.866 4.120 0.000 0.000 0.245 26 V C 2.239 178.335 176.094 0.004 0.000 1.043 26 V CA 1.608 63.910 62.300 0.004 0.000 1.014 26 V CB -0.617 31.208 31.823 0.003 0.000 0.645 26 V HN 0.327 nan 8.190 nan 0.000 0.447 27 K N 0.047 120.449 120.400 0.003 0.000 2.052 27 K HA -0.344 3.976 4.320 0.000 0.000 0.215 27 K C 1.992 178.594 176.600 0.004 0.000 1.053 27 K CA 2.603 58.892 56.287 0.003 0.000 0.934 27 K CB -0.492 32.010 32.500 0.002 0.000 0.717 27 K HN 0.557 nan 8.250 nan 0.000 0.450 28 D N -0.553 119.849 120.400 0.004 0.000 2.144 28 D HA -0.069 4.572 4.640 0.000 0.000 0.200 28 D C 1.628 177.931 176.300 0.005 0.000 0.978 28 D CA 1.428 55.431 54.000 0.004 0.000 0.833 28 D CB -0.005 40.797 40.800 0.004 0.000 0.961 28 D HN 0.281 nan 8.370 nan 0.000 0.470 29 A N 0.255 123.078 122.820 0.006 0.000 1.873 29 A HA -0.054 4.266 4.320 0.000 0.000 0.215 29 A C 2.490 180.079 177.584 0.009 0.000 1.186 29 A CA 1.076 53.118 52.037 0.008 0.000 0.616 29 A CB -0.861 18.144 19.000 0.009 0.000 0.823 29 A HN 0.355 nan 8.150 nan 0.000 0.442 30 L N -0.710 120.518 121.223 0.008 0.000 2.046 30 L HA -0.179 4.161 4.340 0.000 0.000 0.208 30 L C 2.823 179.698 176.870 0.008 0.000 1.077 30 L CA 1.794 56.639 54.840 0.008 0.000 0.747 30 L CB -0.940 41.122 42.059 0.006 0.000 0.896 30 L HN 0.351 nan 8.230 nan 0.000 0.432 31 T N -0.339 114.219 114.554 0.006 0.000 2.684 31 T HA -0.202 4.149 4.350 0.000 0.000 0.267 31 T C 1.893 176.595 174.700 0.004 0.000 1.036 31 T CA 1.292 63.394 62.100 0.004 0.000 1.148 31 T CB -0.107 68.763 68.868 0.003 0.000 0.863 31 T HN 0.287 nan 8.240 nan 0.000 0.436 32 K N 0.743 121.146 120.400 0.006 0.000 2.044 32 K HA -0.055 4.265 4.320 0.000 0.000 0.210 32 K C 2.422 179.027 176.600 0.009 0.000 1.049 32 K CA 1.374 57.665 56.287 0.007 0.000 0.927 32 K CB -0.375 32.130 32.500 0.009 0.000 0.713 32 K HN 0.372 nan 8.250 nan 0.000 0.443 33 M N 0.242 119.851 119.600 0.014 0.000 2.149 33 M HA -0.196 4.284 4.480 0.000 0.000 0.261 33 M C 2.433 178.745 176.300 0.021 0.000 1.064 33 M CA 1.490 56.803 55.300 0.022 0.000 1.102 33 M CB -0.283 32.331 32.600 0.024 0.000 1.369 33 M HN 0.138 nan 8.290 nan 0.000 0.408 34 R N 0.217 120.725 120.500 0.013 0.000 2.073 34 R HA -0.141 4.200 4.340 0.000 0.000 0.234 34 R C 2.216 178.514 176.300 -0.004 0.000 1.134 34 R CA 1.725 57.830 56.100 0.009 0.000 0.952 34 R CB -0.318 29.985 30.300 0.005 0.000 0.850 34 R HN 0.387 nan 8.270 nan 0.000 0.433 35 A N 0.386 123.201 122.820 -0.007 0.000 1.940 35 A HA -0.135 4.185 4.320 0.000 0.000 0.219 35 A C 2.223 179.789 177.584 -0.030 0.000 1.176 35 A CA 1.839 53.866 52.037 -0.017 0.000 0.631 35 A CB -0.539 18.454 19.000 -0.012 0.000 0.814 35 A HN 0.527 nan 8.150 nan 0.000 0.446 36 A N -0.572 122.237 122.820 -0.019 0.000 1.975 36 A HA 0.370 4.690 4.320 0.000 0.000 0.215 36 A C 2.445 179.993 177.584 -0.061 0.000 1.170 36 A CA 1.459 53.481 52.037 -0.025 0.000 0.656 36 A CB -0.852 18.153 19.000 0.007 0.000 0.821 36 A HN 0.954 nan 8.150 nan 0.000 0.449 37 A N 0.167 122.972 122.820 -0.025 0.000 1.883 37 A HA -0.116 4.205 4.320 0.000 0.000 0.217 37 A C 2.135 179.582 177.584 -0.227 0.000 1.186 37 A CA 1.612 53.626 52.037 -0.038 0.000 0.624 37 A CB -0.659 18.396 19.000 0.092 0.000 0.822 37 A HN 0.462 nan 8.150 nan 0.000 0.444 38 L N -1.027 120.118 121.223 -0.130 0.000 2.141 38 L HA -0.165 4.175 4.340 0.000 0.000 0.209 38 L C 2.292 179.056 176.870 -0.176 0.000 1.094 38 L CA 1.462 56.221 54.840 -0.136 0.000 0.763 38 L CB -0.513 41.506 42.059 -0.068 0.000 0.908 38 L HN 0.376 nan 8.230 nan 0.000 0.437 39 D N 0.063 120.368 120.400 -0.159 0.000 2.075 39 D HA -0.144 4.496 4.640 0.000 0.000 0.196 39 D C 2.219 178.388 176.300 -0.217 0.000 0.985 39 D CA 1.471 55.386 54.000 -0.142 0.000 0.834 39 D CB -0.005 40.742 40.800 -0.087 0.000 0.987 39 D HN 0.191 nan 8.370 nan 0.000 0.452 40 A N 0.579 123.210 122.820 -0.315 0.000 1.954 40 A HA -0.339 3.981 4.320 0.000 0.000 0.222 40 A C 2.092 179.258 177.584 -0.697 0.000 1.199 40 A CA 2.176 53.921 52.037 -0.486 0.000 0.657 40 A CB -0.977 17.619 19.000 -0.674 0.000 0.823 40 A HN 0.395 nan 8.150 nan 0.000 0.463 41 Q N -0.873 118.383 119.800 -0.907 0.000 2.268 41 Q HA -0.224 4.116 4.340 0.000 0.000 0.210 41 Q C 1.606 177.521 176.000 -0.141 0.000 0.988 41 Q CA 1.870 57.330 55.803 -0.572 0.000 0.883 41 Q CB -0.099 28.456 28.738 -0.304 0.000 0.911 41 Q HN 0.760 nan 8.270 nan 0.000 0.430 42 K N -1.153 119.176 120.400 -0.118 0.000 2.352 42 K HA 0.200 4.520 4.320 0.000 0.000 0.194 42 K C 0.468 177.078 176.600 0.016 0.000 1.038 42 K CA 0.133 56.404 56.287 -0.027 0.000 1.023 42 K CB 0.616 33.090 32.500 -0.044 0.000 0.840 42 K HN -0.000 nan 8.250 nan 0.000 0.519 43 A N 1.593 124.433 122.820 0.034 0.000 2.351 43 A HA 0.247 4.567 4.320 0.000 0.000 0.257 43 A C -0.132 177.489 177.584 0.061 0.000 1.087 43 A CA 0.096 52.166 52.037 0.054 0.000 0.798 43 A CB 0.396 19.436 19.000 0.067 0.000 1.033 43 A HN 0.043 nan 8.150 nan 0.000 0.488 44 T N 4.131 118.665 114.554 -0.033 0.000 2.756 44 T HA 0.546 4.896 4.350 0.000 0.000 0.290 44 T C -2.569 172.020 174.700 -0.185 0.000 0.985 44 T CA -0.761 61.250 62.100 -0.148 0.000 0.955 44 T CB 1.113 69.917 68.868 -0.107 0.000 0.930 44 T HN 0.580 nan 8.240 nan 0.000 0.451 45 P HA 0.280 nan 4.420 nan 0.000 0.279 45 P C -2.220 174.992 177.300 -0.146 0.000 1.239 45 P CA -1.712 61.245 63.100 -0.238 0.000 0.789 45 P CB 0.925 32.373 31.700 -0.419 0.000 0.933 46 P HA -0.247 nan 4.420 nan 0.000 0.222 46 P C 1.480 178.755 177.300 -0.041 0.000 1.159 46 P CA 2.131 65.209 63.100 -0.036 0.000 0.920 46 P CB -0.027 31.669 31.700 -0.007 0.000 0.793 47 K N -1.189 119.194 120.400 -0.028 0.000 2.360 47 K HA -0.017 4.303 4.320 0.000 0.000 0.201 47 K C 1.277 177.863 176.600 -0.023 0.000 1.046 47 K CA 0.845 57.135 56.287 0.004 0.000 0.945 47 K CB -0.332 32.212 32.500 0.073 0.000 0.750 47 K HN 0.139 nan 8.250 nan 0.000 0.464 48 L N -0.771 120.391 121.223 -0.103 0.000 3.122 48 L HA 0.203 4.543 4.340 0.000 0.000 0.274 48 L C 1.007 177.807 176.870 -0.117 0.000 1.222 48 L CA -0.143 54.617 54.840 -0.133 0.000 1.028 48 L CB 0.443 42.338 42.059 -0.273 0.000 1.386 48 L HN 0.089 nan 8.230 nan 0.000 0.578 49 E N 1.203 121.351 120.200 -0.087 0.000 2.268 49 E HA -0.207 4.143 4.350 0.000 0.000 0.195 49 E C 1.069 177.639 176.600 -0.050 0.000 0.995 49 E CA 1.397 57.755 56.400 -0.070 0.000 0.836 49 E CB 0.317 29.987 29.700 -0.050 0.000 0.763 49 E HN 0.516 nan 8.360 nan 0.000 0.491 50 D N -0.501 119.875 120.400 -0.041 0.000 2.342 50 D HA 0.004 4.644 4.640 0.000 0.000 0.221 50 D C 0.101 176.385 176.300 -0.026 0.000 1.101 50 D CA 0.040 54.024 54.000 -0.027 0.000 0.837 50 D CB 0.252 41.041 40.800 -0.017 0.000 0.938 50 D HN -0.163 nan 8.370 nan 0.000 0.508 51 K N 0.472 120.849 120.400 -0.039 0.000 2.118 51 K HA 0.302 4.622 4.320 0.000 0.000 0.254 51 K C -0.195 176.384 176.600 -0.034 0.000 0.961 51 K CA -0.686 55.580 56.287 -0.035 0.000 0.876 51 K CB 1.944 34.416 32.500 -0.048 0.000 1.077 51 K HN 0.033 nan 8.250 nan 0.000 0.440 52 S N 1.981 117.667 115.700 -0.022 0.000 2.549 52 S HA 0.126 4.597 4.470 0.000 0.000 0.279 52 S C -1.626 172.962 174.600 -0.020 0.000 1.321 52 S CA -0.992 57.197 58.200 -0.017 0.000 1.054 52 S CB 0.489 63.684 63.200 -0.009 0.000 0.899 52 S HN 0.232 nan 8.310 nan 0.000 0.497 53 P HA -0.078 nan 4.420 nan 0.000 0.220 53 P C 0.430 177.729 177.300 -0.002 0.000 1.144 53 P CA 1.031 64.124 63.100 -0.011 0.000 0.800 53 P CB 0.096 31.793 31.700 -0.005 0.000 0.772 54 D N -1.509 118.890 120.400 -0.001 0.000 2.348 54 D HA -0.003 4.637 4.640 0.000 0.000 0.211 54 D C 0.651 176.955 176.300 0.006 0.000 0.998 54 D CA 0.310 54.313 54.000 0.005 0.000 0.873 54 D CB -0.209 40.593 40.800 0.004 0.000 0.925 54 D HN 0.192 nan 8.370 nan 0.000 0.524 55 S N -0.047 115.653 115.700 0.000 0.000 2.593 55 S HA 0.173 4.643 4.470 0.000 0.000 0.269 55 S C -1.667 172.940 174.600 0.011 0.000 1.334 55 S CA -1.022 57.179 58.200 0.003 0.000 1.015 55 S CB 1.659 64.856 63.200 -0.005 0.000 0.912 55 S HN -0.200 nan 8.310 nan 0.000 0.541 56 P HA -0.120 nan 4.420 nan 0.000 0.216 56 P C 1.143 178.472 177.300 0.048 0.000 1.153 56 P CA 1.435 64.558 63.100 0.039 0.000 0.858 56 P CB -0.004 31.724 31.700 0.047 0.000 0.789 57 E N -1.343 118.879 120.200 0.037 0.000 2.017 57 E HA -0.153 4.197 4.350 0.000 0.000 0.193 57 E C 2.096 178.613 176.600 -0.138 0.000 0.997 57 E CA 1.306 57.703 56.400 -0.005 0.000 0.804 57 E CB -0.785 28.913 29.700 -0.004 0.000 0.757 57 E HN 0.071 nan 8.360 nan 0.000 0.448 58 M N 0.071 119.611 119.600 -0.102 0.000 2.106 58 M HA -0.209 4.271 4.480 0.000 0.000 0.259 58 M C 2.403 178.729 176.300 0.044 0.000 1.068 58 M CA 1.236 56.498 55.300 -0.064 0.000 1.100 58 M CB -1.098 31.476 32.600 -0.044 0.000 1.351 58 M HN 0.304 nan 8.290 nan 0.000 0.404 59 C N 0.115 119.436 119.300 0.034 0.000 2.440 59 C HA -0.158 4.302 4.460 0.000 0.000 0.278 59 C C 2.430 177.459 174.990 0.065 0.000 1.295 59 C CA 1.097 60.147 59.018 0.053 0.000 1.738 59 C CB -1.053 26.710 27.740 0.039 0.000 1.987 59 C HN 0.571 nan 8.230 nan 0.000 0.492 60 D N -0.183 120.258 120.400 0.068 0.000 2.097 60 D HA -0.171 4.470 4.640 0.000 0.000 0.195 60 D C 1.853 178.213 176.300 0.099 0.000 0.989 60 D CA 1.152 55.214 54.000 0.103 0.000 0.827 60 D CB -0.344 40.574 40.800 0.196 0.000 0.966 60 D HN 0.404 nan 8.370 nan 0.000 0.456 61 F N 1.182 121.039 119.950 -0.155 0.000 2.063 61 F HA -0.294 4.233 4.527 0.000 0.000 0.298 61 F C 2.184 177.997 175.800 0.022 0.000 1.105 61 F CA 2.299 60.203 58.000 -0.160 0.000 1.215 61 F CB -0.735 38.092 39.000 -0.289 0.000 0.972 61 F HN 0.042 nan 8.300 nan 0.000 0.483 62 A N -0.267 122.632 122.820 0.131 0.000 2.015 62 A HA 0.075 4.395 4.320 0.000 0.000 0.219 62 A C 2.326 179.937 177.584 0.045 0.000 1.163 62 A CA 1.395 53.505 52.037 0.121 0.000 0.646 62 A CB -1.427 17.657 19.000 0.139 0.000 0.806 62 A HN 0.519 nan 8.150 nan 0.000 0.448 63 A N -0.265 122.561 122.820 0.010 0.000 1.933 63 A HA 0.140 4.460 4.320 0.000 0.000 0.218 63 A C 2.375 179.912 177.584 -0.078 0.000 1.175 63 A CA 1.774 53.804 52.037 -0.011 0.000 0.628 63 A CB -1.318 17.685 19.000 0.005 0.000 0.814 63 A HN 0.689 nan 8.150 nan 0.000 0.444 64 G N -1.019 107.673 108.800 -0.180 0.000 2.440 64 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 64 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 64 G C 1.384 176.042 174.900 -0.403 0.000 1.154 64 G CA 1.167 46.068 45.100 -0.332 0.000 0.767 64 G HN 0.490 nan 8.290 nan 0.000 0.552 65 F N 1.448 121.268 119.950 -0.217 0.000 2.259 65 F HA 0.143 4.670 4.527 0.000 0.000 0.298 65 F C 3.016 178.753 175.800 -0.106 0.000 1.088 65 F CA 0.595 58.489 58.000 -0.176 0.000 1.358 65 F CB -0.013 38.863 39.000 -0.206 0.000 1.040 65 F HN 0.235 nan 8.300 nan 0.000 0.505 66 A N 0.517 123.375 122.820 0.063 0.000 1.902 66 A HA -0.161 4.159 4.320 0.000 0.000 0.217 66 A C 2.144 179.731 177.584 0.005 0.000 1.181 66 A CA 1.636 53.694 52.037 0.034 0.000 0.623 66 A CB -1.012 18.001 19.000 0.020 0.000 0.818 66 A HN 0.376 nan 8.150 nan 0.000 0.443 67 I N -1.065 119.489 120.570 -0.027 0.000 2.252 67 I HA -0.204 3.966 4.170 0.000 0.000 0.245 67 I C 2.383 178.478 176.117 -0.037 0.000 1.102 67 I CA 0.909 62.187 61.300 -0.037 0.000 1.385 67 I CB -0.199 37.766 38.000 -0.058 0.000 1.064 67 I HN 0.354 nan 8.210 nan 0.000 0.414 68 L N 0.205 121.397 121.223 -0.052 0.000 1.989 68 L HA -0.201 4.139 4.340 0.000 0.000 0.211 68 L C 2.474 179.348 176.870 0.008 0.000 1.071 68 L CA 1.766 56.586 54.840 -0.033 0.000 0.749 68 L CB -0.411 41.625 42.059 -0.038 0.000 0.890 68 L HN -0.019 nan 8.230 nan 0.000 0.431 69 V N -0.085 119.849 119.914 0.034 0.000 2.332 69 V HA -0.275 3.845 4.120 0.000 0.000 0.248 69 V C 2.581 178.683 176.094 0.012 0.000 1.055 69 V CA 1.915 64.233 62.300 0.030 0.000 1.038 69 V CB -1.589 30.255 31.823 0.035 0.000 0.651 69 V HN 0.664 nan 8.190 nan 0.000 0.450 70 G N -1.407 107.396 108.800 0.006 0.000 2.442 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 70 G C 1.515 176.413 174.900 -0.004 0.000 1.141 70 G CA 0.871 45.971 45.100 -0.000 0.000 0.763 70 G HN 0.562 nan 8.290 nan 0.000 0.554 71 Q N -0.476 119.319 119.800 -0.007 0.000 2.096 71 Q HA 0.139 4.479 4.340 0.000 0.000 0.197 71 Q C 2.637 178.634 176.000 -0.005 0.000 0.964 71 Q CA 0.429 56.226 55.803 -0.010 0.000 0.838 71 Q CB -0.080 28.647 28.738 -0.019 0.000 0.906 71 Q HN 0.502 nan 8.270 nan 0.000 0.444 72 I N 1.370 121.940 120.570 -0.000 0.000 2.194 72 I HA -0.313 3.857 4.170 0.000 0.000 0.246 72 I C 1.573 177.691 176.117 0.003 0.000 1.093 72 I CA 1.158 62.461 61.300 0.004 0.000 1.355 72 I CB -0.212 37.795 38.000 0.010 0.000 1.046 72 I HN 0.158 nan 8.210 nan 0.000 0.413 73 D N 0.649 121.050 120.400 0.002 0.000 2.144 73 D HA -0.166 4.474 4.640 0.000 0.000 0.199 73 D C 1.786 178.086 176.300 -0.000 0.000 0.984 73 D CA 1.146 55.147 54.000 0.001 0.000 0.834 73 D CB -0.321 40.480 40.800 0.001 0.000 0.955 73 D HN 0.296 nan 8.370 nan 0.000 0.465 74 D N 0.133 120.532 120.400 -0.002 0.000 2.144 74 D HA -0.067 4.573 4.640 0.000 0.000 0.200 74 D C 1.936 178.235 176.300 -0.002 0.000 0.978 74 D CA 1.056 55.054 54.000 -0.002 0.000 0.833 74 D CB -0.161 40.637 40.800 -0.004 0.000 0.961 74 D HN 0.147 nan 8.370 nan 0.000 0.470 75 A N 0.360 123.179 122.820 -0.002 0.000 1.968 75 A HA -0.025 4.295 4.320 0.000 0.000 0.217 75 A C 2.333 179.917 177.584 0.000 0.000 1.169 75 A CA 0.473 52.509 52.037 -0.001 0.000 0.638 75 A CB -0.609 18.391 19.000 -0.001 0.000 0.812 75 A HN 0.171 nan 8.150 nan 0.000 0.446 76 L N -0.533 120.691 121.223 0.001 0.000 2.042 76 L HA -0.217 4.124 4.340 0.000 0.000 0.210 76 L C 2.661 179.531 176.870 0.001 0.000 1.076 76 L CA 1.595 56.436 54.840 0.001 0.000 0.749 76 L CB -0.341 41.718 42.059 0.002 0.000 0.893 76 L HN 0.373 nan 8.230 nan 0.000 0.432 77 K N 0.143 120.543 120.400 -0.000 0.000 2.020 77 K HA -0.215 4.105 4.320 0.000 0.000 0.212 77 K C 2.093 178.692 176.600 -0.000 0.000 1.050 77 K CA 1.618 57.905 56.287 -0.000 0.000 0.929 77 K CB -0.328 32.172 32.500 -0.001 0.000 0.714 77 K HN 0.261 nan 8.250 nan 0.000 0.443 78 L N 0.147 121.370 121.223 -0.001 0.000 2.079 78 L HA -0.200 4.140 4.340 0.000 0.000 0.210 78 L C 2.568 179.438 176.870 0.000 0.000 1.081 78 L CA 1.285 56.125 54.840 -0.000 0.000 0.752 78 L CB -0.525 41.533 42.059 -0.001 0.000 0.896 78 L HN 0.212 nan 8.230 nan 0.000 0.433 79 A N 0.148 122.969 122.820 0.000 0.000 1.898 79 A HA -0.180 4.140 4.320 0.000 0.000 0.216 79 A C 2.077 179.662 177.584 0.001 0.000 1.181 79 A CA 1.670 53.708 52.037 0.001 0.000 0.620 79 A CB -0.516 18.485 19.000 0.001 0.000 0.819 79 A HN 0.432 nan 8.150 nan 0.000 0.442 80 N N 0.247 118.947 118.700 0.001 0.000 2.223 80 N HA -0.124 4.616 4.740 0.000 0.000 0.185 80 N C 1.223 176.733 175.510 0.000 0.000 1.016 80 N CA 1.283 54.333 53.050 0.000 0.000 0.863 80 N CB -0.346 38.141 38.487 0.000 0.000 0.983 80 N HN 0.660 nan 8.380 nan 0.000 0.429 81 E N -0.147 120.053 120.200 0.000 0.000 2.511 81 E HA 0.081 4.431 4.350 0.000 0.000 0.196 81 E C 0.832 177.432 176.600 0.000 0.000 1.066 81 E CA 0.146 56.546 56.400 -0.000 0.000 0.871 81 E CB -0.058 29.642 29.700 -0.000 0.000 0.863 81 E HN 0.383 nan 8.360 nan 0.000 0.520 82 G N 2.245 111.046 108.800 0.000 0.000 2.168 82 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 82 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 82 G C 0.166 175.066 174.900 0.000 0.000 0.977 82 G CA 0.163 45.263 45.100 0.000 0.000 0.659 82 G HN 0.224 nan 8.290 nan 0.000 0.533 83 K N 1.177 121.577 120.400 0.000 0.000 2.111 83 K HA 0.408 4.728 4.320 0.000 0.000 0.249 83 K C 1.722 178.323 176.600 0.000 0.000 1.157 83 K CA -0.144 56.143 56.287 0.000 0.000 1.048 83 K CB 0.996 33.495 32.500 -0.000 0.000 1.498 83 K HN 0.149 nan 8.250 nan 0.000 0.344 84 V N 2.176 122.090 119.914 0.001 0.000 2.233 84 V HA -0.313 3.807 4.120 0.000 0.000 0.247 84 V C 2.168 178.262 176.094 0.001 0.000 1.050 84 V CA 1.708 64.009 62.300 0.001 0.000 1.010 84 V CB -0.305 31.518 31.823 0.001 0.000 0.637 84 V HN 0.652 nan 8.190 nan 0.000 0.444 85 K N -0.462 119.938 120.400 0.000 0.000 2.147 85 K HA -0.181 4.139 4.320 0.000 0.000 0.205 85 K C 2.154 178.754 176.600 -0.000 0.000 1.049 85 K CA 1.475 57.762 56.287 0.000 0.000 0.936 85 K CB -0.163 32.337 32.500 0.000 0.000 0.722 85 K HN 0.593 nan 8.250 nan 0.000 0.446 86 E N 0.219 120.418 120.200 -0.000 0.000 2.107 86 E HA -0.129 4.221 4.350 0.000 0.000 0.191 86 E C 1.982 178.581 176.600 -0.001 0.000 0.982 86 E CA 0.896 57.295 56.400 -0.001 0.000 0.809 86 E CB 0.008 29.707 29.700 -0.001 0.000 0.756 86 E HN 0.287 nan 8.360 nan 0.000 0.459 87 A N 1.201 124.021 122.820 -0.001 0.000 1.968 87 A HA -0.172 4.148 4.320 0.000 0.000 0.217 87 A C 2.021 179.605 177.584 -0.000 0.000 1.169 87 A CA 0.894 52.931 52.037 -0.000 0.000 0.638 87 A CB -0.246 18.754 19.000 0.000 0.000 0.812 87 A HN 0.140 nan 8.150 nan 0.000 0.446 88 Q N -0.417 119.384 119.800 0.000 0.000 2.084 88 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 88 Q C 2.442 178.442 176.000 -0.000 0.000 0.978 88 Q CA 1.412 57.215 55.803 0.001 0.000 0.844 88 Q CB -0.396 28.343 28.738 0.001 0.000 0.898 88 Q HN 0.682 nan 8.270 nan 0.000 0.426 89 A N 1.251 124.070 122.820 -0.001 0.000 1.877 89 A HA -0.169 4.151 4.320 0.000 0.000 0.216 89 A C 2.338 179.920 177.584 -0.004 0.000 1.186 89 A CA 1.705 53.741 52.037 -0.002 0.000 0.620 89 A CB -0.931 18.068 19.000 -0.003 0.000 0.822 89 A HN 0.412 nan 8.150 nan 0.000 0.443 90 A N -0.205 122.613 122.820 -0.004 0.000 1.940 90 A HA 0.095 4.415 4.320 0.000 0.000 0.219 90 A C 2.484 180.065 177.584 -0.006 0.000 1.176 90 A CA 2.285 54.319 52.037 -0.005 0.000 0.631 90 A CB -0.988 18.010 19.000 -0.004 0.000 0.814 90 A HN 1.123 nan 8.150 nan 0.000 0.446 91 A N -0.903 121.915 122.820 -0.003 0.000 1.930 91 A HA -0.113 4.207 4.320 0.000 0.000 0.217 91 A C 1.956 179.538 177.584 -0.005 0.000 1.175 91 A CA 1.549 53.585 52.037 -0.003 0.000 0.627 91 A CB -0.384 18.617 19.000 0.001 0.000 0.815 91 A HN 0.441 nan 8.150 nan 0.000 0.443 92 E N -0.046 120.152 120.200 -0.004 0.000 2.153 92 E HA -0.179 4.171 4.350 0.000 0.000 0.194 92 E C 2.113 178.707 176.600 -0.010 0.000 0.988 92 E CA 0.968 57.365 56.400 -0.005 0.000 0.811 92 E CB -0.212 29.486 29.700 -0.003 0.000 0.746 92 E HN 0.595 nan 8.360 nan 0.000 0.466 93 Q N 0.224 120.017 119.800 -0.012 0.000 2.170 93 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 93 Q C 2.542 178.527 176.000 -0.025 0.000 0.976 93 Q CA 0.478 56.270 55.803 -0.017 0.000 0.858 93 Q CB -0.349 28.380 28.738 -0.016 0.000 0.907 93 Q HN 0.378 nan 8.270 nan 0.000 0.433 94 L N 0.759 121.968 121.223 -0.025 0.000 2.034 94 L HA -0.308 4.032 4.340 0.000 0.000 0.217 94 L C 2.372 179.213 176.870 -0.049 0.000 1.077 94 L CA 1.743 56.562 54.840 -0.036 0.000 0.769 94 L CB -0.688 41.356 42.059 -0.025 0.000 0.890 94 L HN 0.229 nan 8.230 nan 0.000 0.435 95 K N -0.302 120.077 120.400 -0.034 0.000 2.127 95 K HA -0.226 4.095 4.320 0.000 0.000 0.208 95 K C 2.108 178.677 176.600 -0.051 0.000 1.047 95 K CA 2.124 58.391 56.287 -0.034 0.000 0.927 95 K CB -0.611 31.882 32.500 -0.012 0.000 0.716 95 K HN 0.598 nan 8.250 nan 0.000 0.450 96 T N -1.112 113.414 114.554 -0.047 0.000 2.720 96 T HA -0.163 4.187 4.350 0.000 0.000 0.268 96 T C 2.050 176.700 174.700 -0.083 0.000 1.037 96 T CA 1.935 64.003 62.100 -0.053 0.000 1.144 96 T CB -0.818 68.025 68.868 -0.042 0.000 0.864 96 T HN 0.107 nan 8.240 nan 0.000 0.444 97 T N 1.567 116.061 114.554 -0.099 0.000 2.708 97 T HA -0.122 4.228 4.350 0.000 0.000 0.266 97 T C 2.387 176.953 174.700 -0.223 0.000 1.037 97 T CA 1.395 63.408 62.100 -0.146 0.000 1.146 97 T CB -1.093 67.690 68.868 -0.142 0.000 0.865 97 T HN 0.561 nan 8.240 nan 0.000 0.435 98 C N 1.903 121.068 119.300 -0.226 0.000 2.376 98 C HA -0.158 4.303 4.460 0.000 0.000 0.275 98 C C 2.683 177.395 174.990 -0.463 0.000 1.200 98 C CA 0.908 59.700 59.018 -0.378 0.000 1.756 98 C CB -1.650 25.963 27.740 -0.211 0.000 2.050 98 C HN 0.654 nan 8.230 nan 0.000 0.460 99 N N 1.151 119.742 118.700 -0.182 0.000 2.106 99 N HA -0.072 4.669 4.740 0.000 0.000 0.188 99 N C 1.995 177.462 175.510 -0.072 0.000 1.029 99 N CA 1.194 54.210 53.050 -0.057 0.000 0.848 99 N CB -0.320 38.162 38.487 -0.009 0.000 1.007 99 N HN 0.518 nan 8.380 nan 0.000 0.423 100 A N 0.801 123.559 122.820 -0.103 0.000 1.903 100 A HA -0.293 4.027 4.320 0.000 0.000 0.219 100 A C 2.553 180.072 177.584 -0.108 0.000 1.191 100 A CA 1.765 53.745 52.037 -0.095 0.000 0.638 100 A CB -1.404 17.539 19.000 -0.095 0.000 0.823 100 A HN 0.599 nan 8.150 nan 0.000 0.451 101 C N -1.129 118.083 119.300 -0.146 0.000 2.446 101 C HA -0.062 4.398 4.460 0.000 0.000 0.277 101 C C 2.532 177.549 174.990 0.046 0.000 1.275 101 C CA 1.279 60.255 59.018 -0.071 0.000 1.727 101 C CB -1.662 25.955 27.740 -0.205 0.000 2.010 101 C HN 0.741 nan 8.230 nan 0.000 0.486 102 H N -0.475 118.590 119.070 -0.008 0.000 2.319 102 H HA -0.168 4.388 4.556 0.000 0.000 0.299 102 H C 2.448 177.755 175.328 -0.035 0.000 1.092 102 H CA 1.712 57.766 56.048 0.010 0.000 1.302 102 H CB -0.020 29.746 29.762 0.007 0.000 1.373 102 H HN 0.460 nan 8.280 nan 0.000 0.497 103 Q N 1.049 120.879 119.800 0.051 0.000 2.096 103 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 103 Q C 2.121 178.045 176.000 -0.126 0.000 0.982 103 Q CA 1.461 57.244 55.803 -0.033 0.000 0.850 103 Q CB -0.130 28.577 28.738 -0.052 0.000 0.901 103 Q HN 0.455 nan 8.270 nan 0.000 0.422 104 K N -1.134 119.095 120.400 -0.285 0.000 2.076 104 K HA -0.057 4.263 4.320 0.000 0.000 0.204 104 K C 1.336 177.596 176.600 -0.568 0.000 1.051 104 K CA 1.092 56.993 56.287 -0.644 0.000 0.949 104 K CB 0.150 31.866 32.500 -1.306 0.000 0.726 104 K HN 0.241 nan 8.250 nan 0.000 0.443 105 Y N -1.134 119.233 120.300 0.112 0.000 2.499 105 Y HA 0.248 4.798 4.550 0.000 0.000 0.253 105 Y C 0.911 176.876 175.900 0.110 0.000 1.105 105 Y CA -0.852 57.316 58.100 0.114 0.000 1.240 105 Y CB 0.744 39.322 38.460 0.197 0.000 1.289 105 Y HN -0.166 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.629 120.500 0.214 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.183 56.100 0.139 0.000 0.921 106 R CB 0.000 30.347 30.300 0.079 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535